From 9ad7bbb7d084f79fc731dd5d3644e417ac2d56fb Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Alejandro=20Molina-S=C3=A1nchez?= Date: Mon, 26 Aug 2019 10:20:33 +0100 Subject: [PATCH 001/497] Create todo-list --- docs/todo-list | 8 ++++++++ 1 file changed, 8 insertions(+) create mode 100644 docs/todo-list diff --git a/docs/todo-list b/docs/todo-list new file mode 100644 index 00000000..74105454 --- /dev/null +++ b/docs/todo-list @@ -0,0 +1,8 @@ +- Check all examples are working in new version + - BN + - Si + - MoS2 +- Update documentation + - Write documentation for the flows + - +- Evaluate merging of lattice.py and save.py From 2d7a9d8346c461646bc4c0ee8919908240759e42 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Alejandro=20Molina-S=C3=A1nchez?= Date: Mon, 26 Aug 2019 10:26:24 +0100 Subject: [PATCH 002/497] Update todo-list --- docs/todo-list | 1 + 1 file changed, 1 insertion(+) diff --git a/docs/todo-list b/docs/todo-list index 74105454..b7bde77a 100644 --- a/docs/todo-list +++ b/docs/todo-list @@ -6,3 +6,4 @@ - Write documentation for the flows - - Evaluate merging of lattice.py and save.py +- Check supercell.py is documented and there is an example From d121655ba0cd184d3a05af6500d2d5dec8c37de9 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Alejandro=20Molina-S=C3=A1nchez?= Date: Mon, 26 Aug 2019 12:01:54 +0100 Subject: [PATCH 003/497] Update todo-list --- docs/todo-list | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/todo-list b/docs/todo-list index b7bde77a..d4f8b01c 100644 --- a/docs/todo-list +++ b/docs/todo-list @@ -6,4 +6,4 @@ - Write documentation for the flows - - Evaluate merging of lattice.py and save.py -- Check supercell.py is documented and there is an example +- Check supercell.py is documented and there is an example. Another option is creating a full workflow for the phonon-assisted calculation From 46a7d4db10c159fde45e798796b9af8a5d45f10a Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Alejandro=20Molina-S=C3=A1nchez?= Date: Mon, 26 Aug 2019 12:26:49 +0100 Subject: [PATCH 004/497] Update todo-list --- docs/todo-list | 1 + 1 file changed, 1 insertion(+) diff --git a/docs/todo-list b/docs/todo-list index d4f8b01c..4026a851 100644 --- a/docs/todo-list +++ b/docs/todo-list @@ -7,3 +7,4 @@ - - Evaluate merging of lattice.py and save.py - Check supercell.py is documented and there is an example. Another option is creating a full workflow for the phonon-assisted calculation +- Add documentation to unfolding From 23cdca30357da4834d19ac176b6dac3db95d96ac Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Alejandro=20Molina-S=C3=A1nchez?= Date: Wed, 28 Aug 2019 09:03:05 +0100 Subject: [PATCH 005/497] Update qepy.rst starting unfolding --- docs/source/qepy.rst | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/docs/source/qepy.rst b/docs/source/qepy.rst index 08b5fe8a..d5117ed4 100644 --- a/docs/source/qepy.rst +++ b/docs/source/qepy.rst @@ -85,4 +85,10 @@ from the `Quantum Espresso `_ suite. print md md.write('si.dynmat'%folder) +Unfolding +~~~~~~~~~~~~~ +The class `Unfolding()` is useful to unfold the electronic structure calculated in a supercell into the original primitive cell of +the material. Currently it generates and reads Quantum Espresso XML files. The class is based in the work of Popescu and Zunger published in Phys. Rev. B 85, 085201 (2012). + + From b5c1aeaccb712e219619f832504335387c5b1468 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Alejandro=20Molina-S=C3=A1nchez?= Date: Wed, 28 Aug 2019 09:04:06 +0100 Subject: [PATCH 006/497] Update qepy.rst --- docs/source/qepy.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/source/qepy.rst b/docs/source/qepy.rst index d5117ed4..36073d71 100644 --- a/docs/source/qepy.rst +++ b/docs/source/qepy.rst @@ -88,7 +88,7 @@ from the `Quantum Espresso `_ suite. Unfolding ~~~~~~~~~~~~~ The class `Unfolding()` is useful to unfold the electronic structure calculated in a supercell into the original primitive cell of -the material. Currently it generates and reads Quantum Espresso XML files. The class is based in the work of Popescu and Zunger published in Phys. Rev. B 85, 085201 (2012). +the material. Currently it generates and reads Quantum Espresso XML files. The class is based in the work of Popescu and Zunger published in `Phys. Rev. B 85, 085201 (2012)`. From 8be01a635eec4c52a47c5e8d7c7ed51120f4a4ce Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Alejandro=20Molina-S=C3=A1nchez?= Date: Wed, 28 Aug 2019 09:12:11 +0100 Subject: [PATCH 007/497] Update qepy.rst --- docs/source/qepy.rst | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/docs/source/qepy.rst b/docs/source/qepy.rst index 36073d71..3768cd7a 100644 --- a/docs/source/qepy.rst +++ b/docs/source/qepy.rst @@ -88,7 +88,13 @@ from the `Quantum Espresso `_ suite. Unfolding ~~~~~~~~~~~~~ The class `Unfolding()` is useful to unfold the electronic structure calculated in a supercell into the original primitive cell of -the material. Currently it generates and reads Quantum Espresso XML files. The class is based in the work of Popescu and Zunger published in `Phys. Rev. B 85, 085201 (2012)`. +the material. Currently it generates and reads Quantum Espresso XML files. The class is based in the work of Popescu and Zunger published in `Phys. Rev. B 85, 085201 (2012)``. + +There is an example adapted to hBN tutorial/bn-folding. Currently there are several additional options: +- write to file: If True it prints in the file projection.dat the results of the unfolding. +- spin: "none" or "spinor". +- band_min: To avoid the processing in core levels we can set the starting band for the unfolding. + From 33bc50199b595af4885b0b08cad7d8cd96c7b264 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Alejandro=20Molina-S=C3=A1nchez?= Date: Wed, 28 Aug 2019 09:13:24 +0100 Subject: [PATCH 008/497] Update qepy.rst --- docs/source/qepy.rst | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/docs/source/qepy.rst b/docs/source/qepy.rst index 3768cd7a..511213cf 100644 --- a/docs/source/qepy.rst +++ b/docs/source/qepy.rst @@ -88,9 +88,10 @@ from the `Quantum Espresso `_ suite. Unfolding ~~~~~~~~~~~~~ The class `Unfolding()` is useful to unfold the electronic structure calculated in a supercell into the original primitive cell of -the material. Currently it generates and reads Quantum Espresso XML files. The class is based in the work of Popescu and Zunger published in `Phys. Rev. B 85, 085201 (2012)``. +the material. Currently it generates and reads Quantum Espresso XML files. The class is based in the work of Popescu and Zunger published in `Phys. Rev. B 85, 085201 (2012) `_. There is an example adapted to hBN tutorial/bn-folding. Currently there are several additional options: + - write to file: If True it prints in the file projection.dat the results of the unfolding. - spin: "none" or "spinor". - band_min: To avoid the processing in core levels we can set the starting band for the unfolding. From 5478594efd8873a8786a0b591004335727d73fe2 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Alejandro=20Molina-S=C3=A1nchez?= Date: Wed, 28 Aug 2019 09:18:06 +0100 Subject: [PATCH 009/497] Update qepy.rst figure of unfolding bands --- docs/source/qepy.rst | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/docs/source/qepy.rst b/docs/source/qepy.rst index 511213cf..b32141d2 100644 --- a/docs/source/qepy.rst +++ b/docs/source/qepy.rst @@ -96,6 +96,10 @@ There is an example adapted to hBN tutorial/bn-folding. Currently there are seve - spin: "none" or "spinor". - band_min: To avoid the processing in core levels we can set the starting band for the unfolding. +The result of the unfolding in a 2x2 hBN supercell is shown below. Red dashed are the band structure of the 2x2 supercell. The red +dots are the unfolded band states, on top of the primitive unit cell band structures (black solid lines). +.. image:: figures/bn-unfolded.png + :width: 45% From 122c3ae14ee37ee21f0d1364ec911f2b30d6d96c Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Alejandro=20Molina-S=C3=A1nchez?= Date: Wed, 28 Aug 2019 09:19:07 +0100 Subject: [PATCH 010/497] Add files via upload unfolded bands hBN --- docs/source/figures/bn-unfolded.png | Bin 0 -> 48033 bytes 1 file changed, 0 insertions(+), 0 deletions(-) create mode 100644 docs/source/figures/bn-unfolded.png diff --git a/docs/source/figures/bn-unfolded.png b/docs/source/figures/bn-unfolded.png new file mode 100644 index 0000000000000000000000000000000000000000..049978f5b681a18a228b0bd203f9062546d5183d GIT binary patch literal 48033 zcmeFZF#i#VJ;TTae;Gin|mqT7pB8 zd-{9EGwvU7?}zup%NUU4B%HI)mbK@abFM^xRFNgbqr?M&K!oyg(&``(dN2rtw($rX zI3nYco=f`VS8LLKjyEx^eMyd_p6?>EwUsMrBDufQVzjI}F_{!6mo zhj2sh)x}1yW6NFm{Z=Q04zu^7v2ky$hc 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language: python cache: pip python: - - 2.7 - - 3.5 + - 3.7 env: - YAMBO_VERSION=4.4 PW_VERSION=6.3 @@ -41,5 +40,4 @@ branches: only: - master - travis - - devel - - merge_gw_netcdf + - devel-alejandro From 5c18317f3aa2f8e5c4726cec1a6f88d7af9b2400 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Wed, 28 Aug 2019 10:48:27 +0100 Subject: [PATCH 012/497] pass test in py2.7 --- .travis.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.travis.yml b/.travis.yml index 89e1f70e..15702dc3 100644 --- a/.travis.yml +++ b/.travis.yml @@ -3,6 +3,7 @@ language: python cache: pip python: + - 2.7 - 3.7 env: From 3aa78a57ae717d1c8f5e06dcfb545bf93cbbe008 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Fri, 6 Sep 2019 14:55:08 +0100 Subject: [PATCH 013/497] Adding flow example for Silicon --- tutorial/si/flow-pw.py | 74 ++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 74 insertions(+) create mode 100644 tutorial/si/flow-pw.py diff --git a/tutorial/si/flow-pw.py b/tutorial/si/flow-pw.py new file mode 100644 index 00000000..9c9bfccf --- /dev/null +++ b/tutorial/si/flow-pw.py @@ -0,0 +1,74 @@ +# Copyright (C) 2019 Alejandro Molina Sanchez - Henrique PC Miranda +# All rights reserved. +# +# This file is part of yambopy +# +# Tutorial File of Yambopy Tasks +# +# 1. PwRelaxTask is organized in: +# (a) Atomic relaxation +# (b) Lattice relaxation +# (c) SCF calculation +# 2. PwBandsTaks is organized in: +# (a) SCF calculation +# (a) BANDS calculation +# 3. PwNscfTaks is organized in: +# (a) SCF calculation +# (a) NSCF calculation +# (a) P2Y calculation + +import argparse +import os +import shutil +from yambopy.data.structures import Si +from qepy.lattice import Path +from qepy.matdyn import Matdyn +from yambopy.io.factories import PwNscfTasks, PwBandsTasks, PwRelaxTasks +from yambopy.flow import YambopyFlow, PwTask, E2yTask, YamboTask +from schedulerpy import Scheduler +from yambopy import yambopyenv + +nscf_bands = 10 +kpoints = [2,2,2] +nscf_kpoints = [4,4,4] +ecut = 30 +path_kpoints = Path([ [[1.0,1.0,1.0],'$\Gamma$'], + [[0.0,0.5,0.5],'$X$'], + [[0.0,0.0,0.0],'$\Gamma$'], + [[0.5,0.0,0.0],'$L$']], [20,20,20]) +pseudo_dir = '../../pseudos' + +def relax(): + qe_relax_atoms_task, qe_relax_cell_task, qe_scf_task = PwRelaxTasks(Si,kpoints,ecut,cell_dofree='all',pseudo_dir=pseudo_dir) + + relax_flow = YambopyFlow.from_tasks('relax_flow',[qe_relax_atoms_task,qe_relax_cell_task,qe_scf_task]) + relax_flow.create(agressive=True) + relax_flow.run() + +def bands(): + pw_scf,pw_bands = PwBandsTasks(Si,kpoints,ecut,nscf_bands,path_kpoints,pseudo_dir=pseudo_dir) + bands_flow = YambopyFlow.from_tasks('bands_flow',[pw_scf,pw_bands]) + bands_flow.create(agressive=True) + bands_flow.run() + +def nscf(): + pw_scf,pw_nscf,p2y_task = PwNscfTasks(Si,kpoints,ecut,nscf_bands,nscf_kpoints,pseudo_dir=pseudo_dir) + nscf_flow = YambopyFlow.from_tasks('nscf_flow',[pw_scf,pw_nscf,p2y_task]) + nscf_flow.create(agressive=True) + nscf_flow.run() + print(nscf_flow) + +if __name__ == "__main__": + parser = argparse.ArgumentParser(description='Choose Yambopy Task.') + parser.add_argument('-r' ,'--relax', action="store_true", help='Structural relaxation Task') + parser.add_argument('-b' ,'--bands', action="store_true", help='Scf and Bands calculation Task') + parser.add_argument('-n' ,'--nscf', action="store_true", help='Scf, Nscf and p2y calculation Task') + args = parser.parse_args() + +if args.relax: + relax() +if args.bands: + bands() +if args.nscf: + nscf() + From 699ad920e86eb8d4bc6e5b014c1df635c7d7e633 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Fri, 6 Sep 2019 14:59:29 +0100 Subject: [PATCH 014/497] documented relaxation flow --- docs/source/flows.rst | 17 ++++++++++++++--- 1 file changed, 14 insertions(+), 3 deletions(-) diff --git a/docs/source/flows.rst b/docs/source/flows.rst index eff55c96..006f9ce8 100644 --- a/docs/source/flows.rst +++ b/docs/source/flows.rst @@ -21,11 +21,22 @@ YamboQPTask In addition to the Yambo-related tasks, yambopy has also pw-related tasks to perform ca non-selfconsistent calculations, band structure calculations and cell optimization. +PwRelaxTasks +------------ + +The relaxation task performs three concatenated calculations. First, the atomic relaxation is performed. The second calculation reads the +new atomic positions and it performs a cell relaxation. The third and last calculation is the self-consistent calculations of the density +with the optimized cell parameters and atomic positions. + +atomic relaxation >> cell relaxation >> self-consistent calculation + + + PwNscfTasks ----------- -PwBandsTasks ------------- -PwRelaxTasks + + +PwBandsTasks ------------ From ae37bd34090a96459fe8716c9a7cffb4b518ad4e Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Fri, 6 Sep 2019 15:06:12 +0100 Subject: [PATCH 015/497] adding text to the flows documentation --- docs/source/flows.rst | 30 ++++++++++++++++++++++++++++++ 1 file changed, 30 insertions(+) diff --git a/docs/source/flows.rst b/docs/source/flows.rst index 006f9ce8..363c9bac 100644 --- a/docs/source/flows.rst +++ b/docs/source/flows.rst @@ -30,13 +30,43 @@ with the optimized cell parameters and atomic positions. atomic relaxation >> cell relaxation >> self-consistent calculation +This flow includes some specific variables as inputs: + +.. code-block:: bash + + cell_dofree + pseudo_dir + spinor + pseudo_dir + + +You can find examples for silicon and hexagonal BN in the folder ``tutorials/si`` and ``tutorials/bn``, respectively. The example runs with the following command: + +.. code-block:: bash + + python flow-pw.py -r PwNscfTasks ----------- +The Nscf task performs a self-consistent and a non-self consistent calculation plus the ``p2y`` runs to prepare the QE output file in the Yambo format . This is the preliminar calculation before using Yambo. + +This flow includes some specific variables as inputs: + +.. code-block:: bash + + nscf_bands + nscf_kpoints + spinor + pseudo_dir + +You can find examples for silicon and hexagonal BN in the folder ``tutorials/si`` and ``tutorials/bn``, respectively. The example runs with the following command: +.. code-block:: bash + + python flow-pw.py -n PwBandsTasks ------------ From 0a0dc236aef92b34b4f0ede88f59e42e081d4ab5 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Alejandro=20Molina-S=C3=A1nchez?= Date: Fri, 6 Sep 2019 15:11:40 +0100 Subject: [PATCH 016/497] Update flows.rst --- docs/source/flows.rst | 13 +++++++++---- 1 file changed, 9 insertions(+), 4 deletions(-) diff --git a/docs/source/flows.rst b/docs/source/flows.rst index 363c9bac..ec87607a 100644 --- a/docs/source/flows.rst +++ b/docs/source/flows.rst @@ -4,8 +4,8 @@ Flows The flows structure (or function) take care of handling the tasks. -Tasks -~~~~~ +Yambo Tasks +~~~~~~~~~~~ Tasks contain interdependent works. @@ -18,8 +18,13 @@ YamboQPTask ----------- -In addition to the Yambo-related tasks, yambopy has also pw-related tasks to perform ca -non-selfconsistent calculations, band structure calculations and cell optimization. + +Quantum Espresso Tasks +~~~~~~~~~~~~~~~~~~~~~~ + +In addition to the Yambo-related tasks, yambopy has also pw-related tasks to perform self-consistent +non-selfconsistent calculations, band structure calculations and cell optimization. + PwRelaxTasks ------------ From 2546f7528c01acd5839e3be991f5fa1e26d96748 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Tue, 17 Sep 2019 10:54:22 +0100 Subject: [PATCH 017/497] adding spin-polarization bands in pwxml. Test missing! --- qepy/pwxml.py | 50 +++++++++++++++++++++++++++++++++++++------- tutorial/si/gs_si.py | 8 +++---- 2 files changed, 46 insertions(+), 12 deletions(-) diff --git a/qepy/pwxml.py b/qepy/pwxml.py index 587d5493..a145cb1d 100644 --- a/qepy/pwxml.py +++ b/qepy/pwxml.py @@ -15,7 +15,10 @@ class PwXML(): """ Class to read data from a Quantum espresso XML file """ - _eig_xml = 'eigenval.xml' + _eig_xml = 'eigenval.xml' + _eig1_xml = 'eigenval1.xml' + _eig2_xml = 'eigenval2.xml' + def __init__(self,prefix,path='.',verbose=0): """ Initlize the structure with the path where the datafile.xml is @@ -47,6 +50,13 @@ def read_datafile(self,filename): """ self.datafile_xml = ET.parse( filename ).getroot() + + #get magnetization state + + self.lsda = False + if 'T' in self.datafile_xml.findall("SPIN/LSDA")[0].text: + self.lsda = True + #get acell self.celldm = [ float(x) for x in self.datafile_xml.findall("CELL/CELL_DIMENSIONS")[0].text.strip().split('\n') ] @@ -100,11 +110,27 @@ def read_datafile(self,filename): self.kpoints.append([float(x) for x in k_aux.strip().split()]) #get eigenvalues - eigen = [] - for ik in range(self.nkpoints): - for EIGENVALUES in ET.parse( "%s/%s.save/K%05d/%s" % (self.path,self.prefix,(ik + 1),self._eig_xml) ).getroot().findall("EIGENVALUES"): - eigen.append(list(map(float, EIGENVALUES.text.split()))) - self.eigen = eigen + + if not self.lsda: + + eigen = [] + for ik in range(self.nkpoints): + for EIGENVALUES in ET.parse( "%s/%s.save/K%05d/%s" % (self.path,self.prefix,(ik + 1),self._eig_xml) ).getroot().findall("EIGENVALUES"): + eigen.append(list(map(float, EIGENVALUES.text.split()))) + self.eigen = eigen + self.eigen1 = eigen + + #get eigenvalues of spin up & down + + if self.lsda: + eigen1, eigen2 = [], [] + for ik in range(self.nkpoints): + for EIGENVALUES in ET.parse( "%s/%s.save/K%05d/%s" % (self.path,self.prefix,(ik + 1),self._eig1_xml) ).getroot().findall("EIGENVALUES"): + eigen1.append(list(map(float, EIGENVALUES.text.split()))) + for EIGENVALUES in ET.parse( "%s/%s.save/K%05d/%s" % (self.path,self.prefix,(ik + 1),self._eig2_xml) ).getroot().findall("EIGENVALUES"): + eigen2.append(list(map(float, EIGENVALUES.text.split()))) + self.eigen1 = eigen1 + self.eigen2 = eigen2 #get fermi self.fermi = float(self.datafile_xml.find("BAND_STRUCTURE_INFO/FERMI_ENERGY").text) @@ -246,9 +272,17 @@ def plot_eigen_ax(self,ax,path=[],xlim=(),ylim=()): ax.axhline(0) #plot bands - eigen = np.array(self.eigen) + eigen = np.array(self.eigen1) for ib in range(self.nbands): - ax.plot(list(range(self.nkpoints)),eigen[:,ib]*HatoeV - self.fermi*HatoeV, 'r-', lw=2) + ax.plot(list(range(self.nkpoints)),eigen[:,ib]*HatoeV - self.fermi*HatoeV, 'r-', lw=2) + + #plot spin-polarized bands + if self.lsda: + + eigen2 = np.array(self.eigen2) + for ib in range(self.nbands): + ax.plot(list(range(self.nkpoints)),eigen2[:,ib]*HatoeV - self.fermi*HatoeV, 'b-', lw=2) + #plot options if xlim: ax.set_xlim(xlim) diff --git a/tutorial/si/gs_si.py b/tutorial/si/gs_si.py index cd8bccfe..57f32577 100644 --- a/tutorial/si/gs_si.py +++ b/tutorial/si/gs_si.py @@ -16,10 +16,10 @@ q2r = 'q2r.x' pw = 'pw.x' ph = 'ph.x' -p = Path([ [[1.0,1.0,1.0],'G'], - [[0.0,0.5,0.5],'X'], - [[0.0,0.0,0.0],'G'], - [[0.5,0.0,0.0],'L']], [20,20,20]) +p = Path([ [[1.0,1.0,1.0],'$\Gamma$'], + [[0.0,0.5,0.5],'$X$'], + [[0.0,0.0,0.0],'$\Gamma$'], + [[0.5,0.0,0.0],'$L$']], [20,20,20]) # # Create the input files From dda531073cd28c85e7c0db2c7cbb1ff6154fb6c3 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Sun, 22 Sep 2019 13:19:34 +0100 Subject: [PATCH 018/497] docs of Bands flow. Fix bug in plot_eigen PwXML --- docs/source/flows.rst | 21 +++++++++++++++++++++ qepy/pwxml.py | 29 +++++++++++++++++++++-------- tutorial/si/flow-pw.py | 9 +++++++++ 3 files changed, 51 insertions(+), 8 deletions(-) diff --git a/docs/source/flows.rst b/docs/source/flows.rst index ec87607a..4552cfd5 100644 --- a/docs/source/flows.rst +++ b/docs/source/flows.rst @@ -75,3 +75,24 @@ You can find examples for silicon and hexagonal BN in the folder ``tutorials/si` PwBandsTasks ------------ + +This taks performs a self-consisten and a band calcualtion using QE. The options are similar to the options of PwNscfTasks with the exception of the variable ``path_kpoints``. This variable is defined using the class ``Path``. In the tutorial for silicon we have defined the path as follows: + +.. code-block:: bash + + p = Path([ [[1.0,1.0,1.0],'$\Gamma$'], + [[0.0,0.5,0.5],'$X$'], + [[0.0,0.0,0.0],'$\Gamma$'], + [[0.5,0.0,0.0],'$L$']], [20,20,20]) + +The example runs with the command: + +.. code-block:: bash + + python flow-pw.py -b + +Optionally is possible to plot the band structure using the class ``PwXML``: + +.. code-block:: bash + + python flow-pw.py -p diff --git a/qepy/pwxml.py b/qepy/pwxml.py index a145cb1d..d34629d9 100644 --- a/qepy/pwxml.py +++ b/qepy/pwxml.py @@ -19,7 +19,7 @@ class PwXML(): _eig1_xml = 'eigenval1.xml' _eig2_xml = 'eigenval2.xml' - + def __init__(self,prefix,path='.',verbose=0): """ Initlize the structure with the path where the datafile.xml is """ @@ -259,29 +259,42 @@ def __str__(self): return "\n".join(lines) def plot_eigen_ax(self,ax,path=[],xlim=(),ylim=()): + print(path) if path: if isinstance(path,Path): path = path.get_indexes() ax.set_xticks( *list(zip(*path)) ) ax.set_ylabel('E (eV)') + #get kpoint_dists + kpoints_dists = calculate_distances(self.kpoints) + ticks, labels = list(zip(*path)) + ax.set_xticks([kpoints_dists[t] for t in ticks]) + ax.set_xticklabels(labels) + ax.set_xlim(kpoints_dists[0],kpoints_dists[-1]) + #plot vertical line - for point in path: - x, label = point - ax.axvline(x) - ax.axhline(0) + #for point in path: + # x, label = point + # ax.axvline(x) + #ax.axhline(0) + + #plot vertical lines + for t in ticks: + ax.axvline(kpoints_dists[t],c='k',lw=2) + ax.axhline(0,c='k') #plot bands eigen = np.array(self.eigen1) for ib in range(self.nbands): - ax.plot(list(range(self.nkpoints)),eigen[:,ib]*HatoeV - self.fermi*HatoeV, 'r-', lw=2) + ax.plot(kpoints_dists,eigen[:,ib]*HatoeV - self.fermi*HatoeV, 'r-', lw=2) #plot spin-polarized bands if self.lsda: eigen2 = np.array(self.eigen2) for ib in range(self.nbands): - ax.plot(list(range(self.nkpoints)),eigen2[:,ib]*HatoeV - self.fermi*HatoeV, 'b-', lw=2) + ax.plot(kpoints_dists,eigen2[:,ib]*HatoeV - self.fermi*HatoeV, 'b-', lw=2) #plot options @@ -295,7 +308,7 @@ def plot_eigen(self,path=[],xlim=(),ylim=()): import matplotlib.pyplot as plt fig = plt.figure() ax = fig.add_subplot(1,1,1) - self.plot_eigen_ax(ax) + self.plot_eigen_ax(ax,path=path) return fig def write_eigen(self,fmt='gnuplot'): diff --git a/tutorial/si/flow-pw.py b/tutorial/si/flow-pw.py index 9c9bfccf..68784052 100644 --- a/tutorial/si/flow-pw.py +++ b/tutorial/si/flow-pw.py @@ -21,6 +21,7 @@ import os import shutil from yambopy.data.structures import Si +from qepy import PwXML from qepy.lattice import Path from qepy.matdyn import Matdyn from yambopy.io.factories import PwNscfTasks, PwBandsTasks, PwRelaxTasks @@ -58,11 +59,17 @@ def nscf(): nscf_flow.run() print(nscf_flow) +def plot_bands(show=True): + xml = PwXML(prefix='pw',path='bands_flow/t0') + xml.plot_eigen(path=path_kpoints,show=show) + + if __name__ == "__main__": parser = argparse.ArgumentParser(description='Choose Yambopy Task.') parser.add_argument('-r' ,'--relax', action="store_true", help='Structural relaxation Task') parser.add_argument('-b' ,'--bands', action="store_true", help='Scf and Bands calculation Task') parser.add_argument('-n' ,'--nscf', action="store_true", help='Scf, Nscf and p2y calculation Task') + parser.add_argument('-p' ,'--plot', action="store_true", help='Plot bands') args = parser.parse_args() if args.relax: @@ -71,4 +78,6 @@ def nscf(): bands() if args.nscf: nscf() +if args.plot: + plot_bands() From 58f537a85a84fc567eee762da77dd4303887f415 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Sun, 22 Sep 2019 13:48:29 +0100 Subject: [PATCH 019/497] create example of BSE task. Introducing in docs the concepts of flow, factory and task --- docs/source/flows.rst | 52 +++++++++++++++++++++++++++++------- tutorial/si/flow-bse.py | 58 +++++++++++++++++++++++++++++++++++++++++ yambopy/flow/task.py | 2 +- 3 files changed, 101 insertions(+), 11 deletions(-) create mode 100644 tutorial/si/flow-bse.py diff --git a/docs/source/flows.rst b/docs/source/flows.rst index 4552cfd5..4f60897e 100644 --- a/docs/source/flows.rst +++ b/docs/source/flows.rst @@ -1,29 +1,48 @@ Flows ===== -The flows structure (or function) take care of handling the tasks. +The flows structure (or function) take care of handling the tasks. The tasks are +interdependent works. For example, the calculation of the BSE spectra, the calculations of the ground-state and band structure, etc. We have created some default tasks, listed below. +YamboTask +~~~~~~~~~~~~~~~~~ -Yambo Tasks -~~~~~~~~~~~ +This is one of the basic and main tasks +The basic tasks are one-shot calculations using Yambo. They are the building-blocks of combined tasks. -Tasks contain interdependent works. +BSE Task +-------- -YamboQPBSETasks + +Yambo Factories +~~~~~~~~~~~~~~~ + +The ``factories`` are usually frequent interdependent Yambo tasks. For example, we have created some interdependent +Yambo tasks like convergence tests, QP+BSE calculations. + +PwNscfYamboIPChiTasks +--------------------- + +YamboIPChiTask --------------- -This task run a GW and Bethe-Salpeter calculation. +This factory run the calculation of the dielectric function at the independent-particle +approximation. YamboQPTask ----------- +This factory run a GW calculation. + +YamboQPBSETasks +--------------- +This factory run a GW and Bethe-Salpeter calculation. -Quantum Espresso Tasks -~~~~~~~~~~~~~~~~~~~~~~ +Quantum Espresso Factories +~~~~~~~~~~~~~~~~~~~~~~~~~~ -In addition to the Yambo-related tasks, yambopy has also pw-related tasks to perform self-consistent -non-selfconsistent calculations, band structure calculations and cell optimization. +In addition to the Yambo-related tasks, yambopy has also pw-related tasks to perform self-consistent non-selfconsistent calculations, band structure calculations and cell optimization. PwRelaxTasks @@ -96,3 +115,16 @@ Optionally is possible to plot the band structure using the class ``PwXML``: .. code-block:: bash python flow-pw.py -p + +PhPhononTasks +------------ + +ABINIT Factories +~~~~~~~~~~~~~~~~~~~~~~~~~~ + +AbinitNscfTasks +--------------- + +AbinitNscfTasksFromAbinitInput +--------------- + diff --git a/tutorial/si/flow-bse.py b/tutorial/si/flow-bse.py new file mode 100644 index 00000000..209b8d46 --- /dev/null +++ b/tutorial/si/flow-bse.py @@ -0,0 +1,58 @@ +# Copyright (C) 2019 Alejandro Molina Sanchez - Henrique PC Miranda +# All rights reserved. +# +# This file is part of yambopy +# +# Tutorial File of Yambopy Tasks. BSE flow +# + +import argparse +import os +import shutil +#from yambopy.data.structures import Si +#from qepy import PwXML +#from qepy.lattice import Path +#from qepy.matdyn import Matdyn +#from yambopy.io.factories import PwNscfTasks, PwBandsTasks, PwRelaxTasks +from yambopy.flow import YambopyFlow, P2yTask, YamboTask +from schedulerpy import Scheduler +from yambopy import yambopyenv + +# Set list of task and dictionary of yambo variables +tasks = [] +yamboin_dict = dict() + + +# Set origin of SAVE folder +p2y_task = P2yTask.from_folder('nscf_flow/t2') + +print(p2y_task) + +# Coulomb-cutoff and RIM dictionary +cutoffdict = dict(RandQpts=1000000,RandGvec=[1,'RL']) + +# Parallel Environment dictionary +paradict = dict(X_all_q_ROLEs="q",X_all_q_CPU="2") + +# BSE variables dictionary +bse_dict = dict(BEnSteps=1000, + FFTGvecs=[10,'Ry'], + BEnRange=[[0,5],'eV'], + BndsRnXp=[1,20], + NGsBlkXp=[1,'Ry'], + BSENGexx=[10,'Ry'], + BSENGBlk=[1,'Ry'], + BSEBands=[2,7]) + +yamboin_dict = {**yamboin_dict,**cutoffdict,**paradict} + +bse_task = YamboTask.from_runlevel([p2y_task],'-r -o b -b -k sex -y h -V all',yamboin_dict) + +tasks.append(bse_task) + +yambo_flow = YambopyFlow.from_tasks('bse_flow',tasks) +print(yambo_flow) + +yambo_flow.create(agressive=True) +yambo_flow.run() +print(yambo_flow) diff --git a/yambopy/flow/task.py b/yambopy/flow/task.py index b359c18f..638d956c 100644 --- a/yambopy/flow/task.py +++ b/yambopy/flow/task.py @@ -6,7 +6,7 @@ """ This file contains classes to handle tasks. -The rules to implment anything here are: +The rules to implement anything here are: 1. Minimalistic 2. The state is stored in human readable files written in the disk to easily correct problems during the run 3. The python code defines or is aware of where the main code (pw.x, ph.x, yambo, p2y, a2y, ypp) writes all the files From 7ee8b36d210bf698864611da58f1f4660fe31d88 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Sun, 22 Sep 2019 14:22:09 +0100 Subject: [PATCH 020/497] example of BSE task using flows with its doc --- docs/source/flows.rst | 70 +++++++++++++++++++++++++++++++++++++++++ tutorial/si/flow-bse.py | 22 ++++++------- 2 files changed, 81 insertions(+), 11 deletions(-) diff --git a/docs/source/flows.rst b/docs/source/flows.rst index 4f60897e..cd8f31c2 100644 --- a/docs/source/flows.rst +++ b/docs/source/flows.rst @@ -13,6 +13,76 @@ The basic tasks are one-shot calculations using Yambo. They are the building-blo BSE Task -------- +We have created the example ``flow-bse.py`` in the silicon folders to demonstrate how to create a task. The same +can be used for any other run level of Yambo such as GW run levels, non-linear run levels or real-time run levels. + +The variables are set in dictionaries like ``yambo_dict`` and we create a list of task. The first task is to set +the location of the SAVE folder. + +.. code-block:: bash + + p2y_task = P2yTask.from_folder('nscf_flow/t2') + +We define the usual group of variables using dictionaries: + +.. code-block:: bash + + # Coulomb-cutoff and RIM dictionary + cutoffdict = dict(RandQpts=1000000,RandGvec=[1,'RL']) + + # Parallel Environment dictionary + paradict = dict(X_all_q_ROLEs="q",X_all_q_CPU="2") + + # BSE variables dictionary + bse_dict = dict(BEnSteps=1000, FFTGvecs=[10,'Ry'], BEnRange=[[0,5],'eV'], BndsRnXp=[1,10], + NGsBlkXp=[1,'Ry'], BSENGexx=[10,'Ry'], BSENGBlk=[1,'Ry'], BSEBands=[2,7]) + + # Merge all dict variables + yamboin_dict = {**yamboin_dict,**cutoffdict,**paradict} + +Once we have all variables we can define the BSE task (option ``from_runlevel``) + +.. code-block:: bash + + bse_task = YamboTask.from_runlevel([p2y_task],'-r -o b -b -k sex -y h -V all',yamboin_dict) + +Once we have all the tasks defined we create a list of task: + +.. code-block:: bash + + tasks.append(bse_task) + +Now the list of tasks defines the Yambopy Flow: + +.. code-block:: bash + + yambo_flow = YambopyFlow.from_tasks('bse_flow',tasks) + +And we can create and run the flow. + +.. code-block:: bash + + yambo_flow.create(agressive=True) + yambo_flow.run() + +If all was done correctly, running the example: + +.. code-block:: bash + python flow_bse.py + +We will obtain the following message: + +.. code-block:: bash + + ======================YambopyFlow.run======================= + t0 YamboTask ready + ========================YambopyFlow========================= + t0 YamboTask done + +Note that by default we obtain the results in the folder ``bse_flow/t0`` with the jobname ``run``. We have only set one +task and the corresponding folder is ``t0``. In the situation of multiple tasks the results will be separated +according to the task order. + Yambo Factories ~~~~~~~~~~~~~~~ diff --git a/tutorial/si/flow-bse.py b/tutorial/si/flow-bse.py index 209b8d46..01deeb6c 100644 --- a/tutorial/si/flow-bse.py +++ b/tutorial/si/flow-bse.py @@ -6,23 +6,17 @@ # Tutorial File of Yambopy Tasks. BSE flow # -import argparse -import os -import shutil -#from yambopy.data.structures import Si -#from qepy import PwXML -#from qepy.lattice import Path -#from qepy.matdyn import Matdyn -#from yambopy.io.factories import PwNscfTasks, PwBandsTasks, PwRelaxTasks +#import argparse +#import os +#import shutil from yambopy.flow import YambopyFlow, P2yTask, YamboTask -from schedulerpy import Scheduler +#from schedulerpy import Scheduler from yambopy import yambopyenv # Set list of task and dictionary of yambo variables tasks = [] yamboin_dict = dict() - # Set origin of SAVE folder p2y_task = P2yTask.from_folder('nscf_flow/t2') @@ -38,21 +32,27 @@ bse_dict = dict(BEnSteps=1000, FFTGvecs=[10,'Ry'], BEnRange=[[0,5],'eV'], - BndsRnXp=[1,20], + BndsRnXp=[1,10], NGsBlkXp=[1,'Ry'], BSENGexx=[10,'Ry'], BSENGBlk=[1,'Ry'], BSEBands=[2,7]) +# Merge all dict variables yamboin_dict = {**yamboin_dict,**cutoffdict,**paradict} +# Set Yambo task (BSE in this case) bse_task = YamboTask.from_runlevel([p2y_task],'-r -o b -b -k sex -y h -V all',yamboin_dict) +# Introduce each task in the list of task tasks.append(bse_task) +# Set the Yambo flow yambo_flow = YambopyFlow.from_tasks('bse_flow',tasks) print(yambo_flow) +# Create the Yambo flow yambo_flow.create(agressive=True) +# Run the Yambo flow yambo_flow.run() print(yambo_flow) From a8b263619113c5c62fc79d4b7ccec129bbae1c15 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Alejandro=20Molina-S=C3=A1nchez?= Date: Mon, 23 Sep 2019 09:24:03 +0300 Subject: [PATCH 021/497] Update flows.rst --- docs/source/flows.rst | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/docs/source/flows.rst b/docs/source/flows.rst index cd8f31c2..b01b70f2 100644 --- a/docs/source/flows.rst +++ b/docs/source/flows.rst @@ -2,7 +2,8 @@ Flows ===== The flows structure (or function) take care of handling the tasks. The tasks are -interdependent works. For example, the calculation of the BSE spectra, the calculations of the ground-state and band structure, etc. We have created some default tasks, listed below. +interdependent works. For example, the calculation of the BSE spectra, the calculations of the ground-state and band structure, etc. +We have created already some flows with common yambo calculations, named as ``Yambopy Factories`` and hosted in ``yambopy/io/factories.py``. YamboTask ~~~~~~~~~~~~~~~~~ @@ -84,7 +85,7 @@ task and the corresponding folder is ``t0``. In the situation of multiple tasks according to the task order. -Yambo Factories +Yambopy Factories ~~~~~~~~~~~~~~~ The ``factories`` are usually frequent interdependent Yambo tasks. For example, we have created some interdependent From e647ae1747674f9df858da942ed44f65c181daf3 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Wed, 25 Sep 2019 08:14:32 +0300 Subject: [PATCH 022/497] flow bse in BN --- tutorial/bn/flow-bse.py | 60 +++++++++++++++++++++++++++++++++++++++++ 1 file changed, 60 insertions(+) create mode 100644 tutorial/bn/flow-bse.py diff --git a/tutorial/bn/flow-bse.py b/tutorial/bn/flow-bse.py new file mode 100644 index 00000000..eaa7222d --- /dev/null +++ b/tutorial/bn/flow-bse.py @@ -0,0 +1,60 @@ +# Copyright (C) 2019 Alejandro Molina Sanchez - Henrique PC Miranda +# All rights reserved. +# +# This file is part of yambopy +# +# Tutorial File of Yambopy Tasks. BSE flow +# + +#import argparse +#import os +#import shutil +from yambopy.flow import YambopyFlow, P2yTask, YamboTask +#from schedulerpy import Scheduler +from yambopy import yambopyenv + +# Set list of task and dictionary of yambo variables +tasks = [] +yamboin_dict = dict() + +# Set origin of SAVE folder +p2y_task = P2yTask.from_folder('nscf_flow/t2') + +print(p2y_task) + +# Coulomb-cutoff and RIM dictionary +cutoffdict = dict(CUTBox = [0,0,10],CUTGeo='box z',RandQpts=1000000,RandGvec=[1,'RL']) + +# Parallel Environment dictionary +paradict = dict(X_all_q_ROLEs="q",X_all_q_CPU="2") + +# BSE variables dictionary +bse_dict = dict(BEnSteps=1000, + FFTGvecs=[10,'Ry'], + BEnRange=[[0,5],'eV'], + BndsRnXs=[1,10], + NGsBlkXs=[1,'Ry'], + BSENGexx=[10,'Ry'], + BSENGBlk=[1,'Ry'], + BSEBands=[8,9]) + +# Merge all dict variables +yamboin_dict = {**yamboin_dict,**cutoffdict,**paradict,**bse_dict} + +# Set Yambo task (BSE in this case) +# yamboin_args >> Add arguments (ExtendOut, WRbsWF, EvalKerr, etc.) + +bse_task = YamboTask.from_runlevel([p2y_task],'-r -o b -b -k sex -y d -V all',yamboin_dict,yamboin_args=['WRbsWF']) + +# Introduce each task in the list of task +tasks.append(bse_task) + +# Set the Yambo flow +yambo_flow = YambopyFlow.from_tasks('bse_flow',tasks) +print(yambo_flow) + +# Create the Yambo flow +yambo_flow.create(agressive=True) +# Run the Yambo flow +yambo_flow.run() +print(yambo_flow) From d07918f5b8842352f59910c0c229215223445356 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Alejandro=20Molina-S=C3=A1nchez?= Date: Wed, 25 Sep 2019 13:00:05 +0300 Subject: [PATCH 023/497] Create dbs.rst file. Documentation of db classes. This is a provisional location for tutorials of db classes. --- docs/source/dbs.rst | 41 +++++++++++++++++++++++++++++++++++++++++ 1 file changed, 41 insertions(+) create mode 100644 docs/source/dbs.rst diff --git a/docs/source/dbs.rst b/docs/source/dbs.rst new file mode 100644 index 00000000..b9607335 --- /dev/null +++ b/docs/source/dbs.rst @@ -0,0 +1,41 @@ +The yambopy databases (DBs) are a set of classes to interact with the modules of +Yambo. The classes read the netCDF files that contain dipoles, exciton states, quasi-particles states, +dielectric function, Green's functions, etc. They are useful to access and plot +results, check intermediate results. They are located in the folder ``yambopy/dbs``. + +YamboExcitonDB +~~~~~~~~~~~~~~ +Read the excitonic states database from yambo. It is useful to plot excitonic weigths on +top of the band structure or in a map of the Brillouin zone. + +There is a short example: ``tutorials/bn/plot-excitondb.py``. Previously one needs to +run a Bethe-Salpeter calculation with the option diagonalization and with the flag +``WRbsWF``. +We have defined the common path along the Brillouin zone for hexagonal lattices: + +.. code-block:: bash + path = Path([ [[ 0.0, 0.0, 0.0],'$\Gamma$'], + [[ 0.5, 0.0, 0.0],'M'], + [[1./3.,1./3., 0.0],'K'], + [[ 0.0, 0.0, 0.0],'$\Gamma$']], [int(npoints*2),int(npoints),int(sqrt(5)*npoints)] ) + +We have selected the ground state excitonic state. In order to read and plot the excitonic state we also need to charge +the information of the structure: + +.. code-block:: bash + save = YamboSaveDB.from_db_file(folder='bse_flow/t0/SAVE') + lat = YamboLatticeDB.from_db_file(filename='bse_flow/t0/SAVE/ns.db1') + yexc = YamboExcitonDB.from_db_file(lat,filename='ndb.BS_diago_Q01',folder='bse_flow/t0/run') + +In order to plot the bands without interpolation we select the function ``get_exciton_bs`` + +.. code-block:: bash + exc_bands = yexc.get_exciton_bs(save,path,states,size=1.0) + +Usually k-grids of Bethe-Salpeter calculation are not enough dense to obtain a smooth band structure. There is the option +of performing an interpolation using the function ``interpolate``. + +.. code-block:: bash + exc_bands_inter = yexc.interpolate(save,path,states,lpratio=5,f=None,size=0.5,verbose=True) + + From 1834d31b77ba3e75d2250607a40258a738b8c71d Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Alejandro=20Molina-S=C3=A1nchez?= Date: Wed, 25 Sep 2019 13:00:33 +0300 Subject: [PATCH 024/497] Update index.rst --- docs/source/index.rst | 1 + 1 file changed, 1 insertion(+) diff --git a/docs/source/index.rst b/docs/source/index.rst index 1f539f4e..d6ce976a 100644 --- a/docs/source/index.rst +++ b/docs/source/index.rst @@ -19,3 +19,4 @@ yambopy documentation flows tutorial autodoc + dbs From 38f5e572a236fc9b1e6a53bc6af431fb1738f583 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Wed, 25 Sep 2019 13:18:29 +0300 Subject: [PATCH 025/497] adding example exciton db --- tutorial/bn/flow-bse.py | 4 +-- tutorial/bn/flow-pw-bn.py | 4 +-- tutorial/bn/plot_exciton_bands.py | 50 +++++++++++++++++++++++-------- 3 files changed, 41 insertions(+), 17 deletions(-) diff --git a/tutorial/bn/flow-bse.py b/tutorial/bn/flow-bse.py index eaa7222d..ccd72b63 100644 --- a/tutorial/bn/flow-bse.py +++ b/tutorial/bn/flow-bse.py @@ -32,11 +32,11 @@ bse_dict = dict(BEnSteps=1000, FFTGvecs=[10,'Ry'], BEnRange=[[0,5],'eV'], - BndsRnXs=[1,10], + BndsRnXs=[1,60], NGsBlkXs=[1,'Ry'], BSENGexx=[10,'Ry'], BSENGBlk=[1,'Ry'], - BSEBands=[8,9]) + BSEBands=[7,10]) # Merge all dict variables yamboin_dict = {**yamboin_dict,**cutoffdict,**paradict,**bse_dict} diff --git a/tutorial/bn/flow-pw-bn.py b/tutorial/bn/flow-pw-bn.py index d5d74b35..559a5f86 100644 --- a/tutorial/bn/flow-pw-bn.py +++ b/tutorial/bn/flow-pw-bn.py @@ -29,8 +29,8 @@ from yambopy import yambopyenv nscf_bands = 60 -kpoints = [3,3,1] -nscf_kpoints = [6,6,1] +kpoints = [6,6,1] +nscf_kpoints = [12,12,1] ecut = 20 npoints = 10 path_kpoints = Path([ [[0.0, 0.0, 0.0],'G'], diff --git a/tutorial/bn/plot_exciton_bands.py b/tutorial/bn/plot_exciton_bands.py index 3af72206..e3a5fb70 100644 --- a/tutorial/bn/plot_exciton_bands.py +++ b/tutorial/bn/plot_exciton_bands.py @@ -1,29 +1,53 @@ -from __future__ import print_function, division +#from __future__ import print_function, division +from qepy import * from yambopy import * import matplotlib.pyplot as plt +npoints = 5 -#define path in reduced coordinates -path = [ [0.0, 0.0, 0.0], - [0.5, 0.0, 0.0], - [1./3,1./3,0.0], - [0.0, 0.0, 0.0]] +fig = plt.figure(figsize=(4,4)) +ax = fig.add_axes( [ 0.25, 0.10, 0.55, 0.45 ]) -#load databases -ysave = YamboSaveDB.from_db_file(folder='bse/SAVE') -ylat = YamboLatticeDB.from_db_file(filename='bse/SAVE/ns.db1') -yexc = YamboExcitonDB.from_db_file(ylat,folder='bse/yambo') +#define path in reduced coordinates using Class Path +path = Path([ [[ 0.0, 0.0, 0.0],'$\Gamma$'], + [[ 0.5, 0.0, 0.0],'M'], + [[1./3.,1./3., 0.0],'K'], + [[ 0.0, 0.0, 0.0],'$\Gamma$']], [int(npoints*2),int(npoints),int(sqrt(5)*npoints)] ) + +# Load databases + +# SAVE database +save = YamboSaveDB.from_db_file(folder='bse_flow/t0/SAVE') + +# Lattice information +lat = YamboLatticeDB.from_db_file(filename='bse_flow/t0/SAVE/ns.db1') + +# Exciton database +yexc = YamboExcitonDB.from_db_file(lat,filename='ndb.BS_diago_Q01',folder='bse_flow/t0/run') + +# Plot exciton weights in band structure + + +exc_bands = yexc.get_exciton_bs(save,path,[1,2],size=1.0) +exc_bands.plot_ax(ax,color_bands='grey',c_weights='red') + +plt.show() + +exc_bands_inter = yexc.interpolate(save,path,[1,2],lpratio=5,f=None,size=0.05,verbose=True) +exc_bands_inter.plot_ax(ax,color_bands='grey',c_weights='red',alpha_weights=1.0,c_label='$X_1$') + +plt.show() + +''' print("case of reading the eigenvalues from a qpDB DB") -#nee to have the ndb.QP file in the same folder where this script is +#need to have the ndb.QP file in the same folder where this script is yqp = YamboQPDB.from_db() ax = plt.gca() yexc.plot_exciton_bs(ax, yqp, path, (1,2,), space='bands') #plt.savefig('exciton_bs_qp.pdf') plt.show() -''' - if 0: print("plot exciton in the brillouin zone") kpoints, amplitude, phase = yexc.get_amplitudes_phases((1,0,)) From 346b1472f6d37538060ca687f61b4675bf5c2865 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Thu, 26 Sep 2019 11:37:53 +0300 Subject: [PATCH 026/497] updating docs of QPDB --- docs/source/dbs.rst | 12 +++++++++++- docs/todo-list | 8 ++++---- yambopy/dbs/qpdb.py | 2 +- 3 files changed, 16 insertions(+), 6 deletions(-) diff --git a/docs/source/dbs.rst b/docs/source/dbs.rst index b9607335..8e536d5a 100644 --- a/docs/source/dbs.rst +++ b/docs/source/dbs.rst @@ -5,7 +5,9 @@ results, check intermediate results. They are located in the folder ``yambopy/db YamboExcitonDB ~~~~~~~~~~~~~~ -Read the excitonic states database from yambo. It is useful to plot excitonic weigths on + +Located in ``yambopy/dbs/excitondb.py``, +read the excitonic states database from yambo. It is useful to plot excitonic weigths on top of the band structure or in a map of the Brillouin zone. There is a short example: ``tutorials/bn/plot-excitondb.py``. Previously one needs to @@ -39,3 +41,11 @@ of performing an interpolation using the function ``interpolate``. exc_bands_inter = yexc.interpolate(save,path,states,lpratio=5,f=None,size=0.5,verbose=True) +YamboQPDB +~~~~~~~~~ + +Located in ``yambopy/dbs/qpdb.py``, this class reads quasi-parcticle data files +generated by Yambo ``ndb.QP``. These files describe the quasiparticle states, +such as the quasi-particle energies, the lifetimes and the Z factors. + + diff --git a/docs/todo-list b/docs/todo-list index 4026a851..caa7a992 100644 --- a/docs/todo-list +++ b/docs/todo-list @@ -1,10 +1,10 @@ +- TOP PRIORITY. Evaluate merging of lattice.py and save.py + - Check all examples are working in new version - BN - Si - MoS2 - Update documentation - - Write documentation for the flows - - -- Evaluate merging of lattice.py and save.py + - Write documentation for the flows. Henrique, can you give some feed back here? - Check supercell.py is documented and there is an example. Another option is creating a full workflow for the phonon-assisted calculation -- Add documentation to unfolding +- Add documentation to unfolding (done). But unfolding need of a serious improvement. diff --git a/yambopy/dbs/qpdb.py b/yambopy/dbs/qpdb.py index ac7e0025..4dec861c 100644 --- a/yambopy/dbs/qpdb.py +++ b/yambopy/dbs/qpdb.py @@ -17,7 +17,7 @@ class YamboQPDB(): Class to read yambo ndb.QP files These files describe the quasiparticle states calculated from yambo - Includes the quasi-particl energies, the lifetimes and the Z factors + Includes the quasi-particle energies, the lifetimes and the Z factors """ def __init__(self,qps): """ From cd0f4042df7d4527803e9e81e05049d104f91866 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Thu, 26 Sep 2019 14:03:26 +0300 Subject: [PATCH 027/497] adding GW flow (documented) --- docs/source/flows.rst | 26 +++++++++++++++--- tutorial/bn/flow-bse.py | 4 +-- tutorial/bn/flow-gw.py | 59 +++++++++++++++++++++++++++++++++++++++++ 3 files changed, 84 insertions(+), 5 deletions(-) create mode 100644 tutorial/bn/flow-gw.py diff --git a/docs/source/flows.rst b/docs/source/flows.rst index b01b70f2..365a9506 100644 --- a/docs/source/flows.rst +++ b/docs/source/flows.rst @@ -35,17 +35,17 @@ We define the usual group of variables using dictionaries: paradict = dict(X_all_q_ROLEs="q",X_all_q_CPU="2") # BSE variables dictionary - bse_dict = dict(BEnSteps=1000, FFTGvecs=[10,'Ry'], BEnRange=[[0,5],'eV'], BndsRnXp=[1,10], + bsedict = dict(BEnSteps=1000, FFTGvecs=[10,'Ry'], BEnRange=[[0,5],'eV'], BndsRnXp=[1,10], NGsBlkXp=[1,'Ry'], BSENGexx=[10,'Ry'], BSENGBlk=[1,'Ry'], BSEBands=[2,7]) # Merge all dict variables - yamboin_dict = {**yamboin_dict,**cutoffdict,**paradict} + yamboin_dict = {**yamboin_dict,**cutoffdict,**paradict,**bsedict} Once we have all variables we can define the BSE task (option ``from_runlevel``) .. code-block:: bash - bse_task = YamboTask.from_runlevel([p2y_task],'-r -o b -b -k sex -y h -V all',yamboin_dict) + bse_task = YamboTask.from_runlevel([p2y_task],'-r -o b -b -k sex -y h -V all',yamboin_dict, yamboin_args=['WRbsWF']) Once we have all the tasks defined we create a list of task: @@ -84,6 +84,26 @@ Note that by default we obtain the results in the folder ``bse_flow/t0`` with th task and the corresponding folder is ``t0``. In the situation of multiple tasks the results will be separated according to the task order. +GW Task +-------- + +We have created the example ``flow-gw.py`` in the ``bn`` folder to demonstrate how to create a single GW task. The script is very similar to the one of the BSE task. The main changes is the replacement of the ``bsedict`` by a ``gwdict``: + +.. code-block:: bash + + gwdict = dict(FFTGvecs=[10,'Ry'], + BndsRnXp=[1,60], + NGsBlkXp=[1,'Ry'], + GbndRnge=[1,60], + EXXRLvcs=[10,'Ry'], + VXCRLvcs=[10,'Ry'], + QPkrange=[1,19,3,6]) + +In this dict we have defined the standard GW variables. More advanced features are discussed in the Yambo documentation. + +.. code-block:: bash + + gw_task = YamboTask.from_runlevel([p2y_task],'-r -g n -p p -V all',yamboin_dict,yamboin_args=['ExtendOut']) Yambopy Factories ~~~~~~~~~~~~~~~ diff --git a/tutorial/bn/flow-bse.py b/tutorial/bn/flow-bse.py index ccd72b63..aaeda8d1 100644 --- a/tutorial/bn/flow-bse.py +++ b/tutorial/bn/flow-bse.py @@ -29,7 +29,7 @@ paradict = dict(X_all_q_ROLEs="q",X_all_q_CPU="2") # BSE variables dictionary -bse_dict = dict(BEnSteps=1000, +bsedict = dict(BEnSteps=1000, FFTGvecs=[10,'Ry'], BEnRange=[[0,5],'eV'], BndsRnXs=[1,60], @@ -39,7 +39,7 @@ BSEBands=[7,10]) # Merge all dict variables -yamboin_dict = {**yamboin_dict,**cutoffdict,**paradict,**bse_dict} +yamboin_dict = {**yamboin_dict,**cutoffdict,**paradict,**bsedict} # Set Yambo task (BSE in this case) # yamboin_args >> Add arguments (ExtendOut, WRbsWF, EvalKerr, etc.) diff --git a/tutorial/bn/flow-gw.py b/tutorial/bn/flow-gw.py new file mode 100644 index 00000000..eb2cd694 --- /dev/null +++ b/tutorial/bn/flow-gw.py @@ -0,0 +1,59 @@ +# Copyright (C) 2019 Alejandro Molina Sanchez - Henrique PC Miranda +# All rights reserved. +# +# This file is part of yambopy +# +# Tutorial File of Yambopy Tasks. GW flow +# + +#import argparse +#import os +#import shutil +from yambopy.flow import YambopyFlow, P2yTask, YamboTask +#from schedulerpy import Scheduler +from yambopy import yambopyenv + +# Set list of task and dictionary of yambo variables +tasks = [] +yamboin_dict = dict() + +# Set origin of SAVE folder +p2y_task = P2yTask.from_folder('nscf_flow/t2') + +print(p2y_task) + +# Coulomb-cutoff and RIM dictionary +cutoffdict = dict(CUTBox = [0,0,10],CUTGeo='box z',RandQpts=1000000,RandGvec=[1,'RL']) + +# Parallel Environment dictionary (serial in this example) +paradict = dict(X_all_q_ROLEs="",X_all_q_CPU="",SE_CPU= "",SE_ROLEs= "") + +# GW variables dictionary (standard variables, more advanced in Yambo Website) +gwdict = dict(FFTGvecs=[10,'Ry'], + BndsRnXp=[1,60], + NGsBlkXp=[1,'Ry'], + GbndRnge=[1,60], + EXXRLvcs=[10,'Ry'], + VXCRLvcs=[10,'Ry'], + QPkrange=[1,19,3,6]) + +# Merge all dict variables +yamboin_dict = {**yamboin_dict,**cutoffdict,**paradict,**gwdict} + +# Set Yambo task (GW in this case) +# yamboin_args >> Add arguments (ExtendOut, WRbsWF, EvalKerr, etc.) + +gw_task = YamboTask.from_runlevel([p2y_task],'-r -g n -p p -V all',yamboin_dict,yamboin_args=['ExtendOut']) + +# Introduce each task in the list of task +tasks.append(gw_task) + +# Set the Yambo flow +yambo_flow = YambopyFlow.from_tasks('gw_flow',tasks) +print(yambo_flow) + +# Create the Yambo flow +yambo_flow.create(agressive=True) +# Run the Yambo flow +yambo_flow.run() +print(yambo_flow) From 53907e42a00cea64623bdec33c1ff55f06f47df7 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Thu, 26 Sep 2019 17:57:32 +0200 Subject: [PATCH 028/497] created example of plotting QP band with QPDB --- tutorial/bn/plot-qp.py | 34 ++++++++++++++++++++++++++++++++++ 1 file changed, 34 insertions(+) create mode 100644 tutorial/bn/plot-qp.py diff --git a/tutorial/bn/plot-qp.py b/tutorial/bn/plot-qp.py new file mode 100644 index 00000000..f36155b6 --- /dev/null +++ b/tutorial/bn/plot-qp.py @@ -0,0 +1,34 @@ +# +# Author: Alejandro Molina-Sanchez +# +# Example of YamboQPDB Class +# +from qepy import * +from yambopy import * +import matplotlib.pyplot as plt + +fig = plt.figure(figsize=(4,6)) +#ax = fig.add_axes( [ 0.15, 0.15, 0.80, 0.80 ]) + +# Define path in reduced coordinates using Class Path +npoints = 10 +path = Path([ [[ 0.0, 0.0, 0.0],'$\Gamma$'], + [[ 0.5, 0.0, 0.0],'M'], + [[1./3.,1./3., 0.0],'K'], + [[ 0.0, 0.0, 0.0],'$\Gamma$']], [int(npoints*2),int(npoints),int(sqrt(5)*npoints)] ) + +# Read Lattice information from SAVE +lat = YamboSaveDB.from_db_file(folder='gw_flow/t0/SAVE',filename='ns.db1') +# Read QP database +y = YamboQPDB.from_db(filename='ndb.QP',folder='gw_flow/t0/run') + +#print(y.eigenvalues_dft) + +#ks_bs, qp_bs = y.get_bs() +ks_bs, qp_bs = y.interpolate(lat,path,what='KS',lpratio=20) + +ax = fig.add_axes( [ 0.10, 0.15, 0.40, 0.80 ]) + +ks_bs.plot_ax(ax) + +plt.show() From 1e507ad1c9d79cafd8faf1192c47f867cc99c891 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Thu, 26 Sep 2019 19:32:26 +0200 Subject: [PATCH 029/497] some changes --- docs/source/dbs.rst | 15 ++++++++++- tutorial/bn/flow-gw.py | 2 +- tutorial/bn/plot-qp.py | 48 ++++++++++++++++++++++++++++++----- yambopy/plot/bandstructure.py | 4 +++ 4 files changed, 60 insertions(+), 9 deletions(-) diff --git a/docs/source/dbs.rst b/docs/source/dbs.rst index 8e536d5a..878001ea 100644 --- a/docs/source/dbs.rst +++ b/docs/source/dbs.rst @@ -46,6 +46,19 @@ YamboQPDB Located in ``yambopy/dbs/qpdb.py``, this class reads quasi-parcticle data files generated by Yambo ``ndb.QP``. These files describe the quasiparticle states, -such as the quasi-particle energies, the lifetimes and the Z factors. +such as the quasi-particle energies, the lifetimes and the Z factors. There is an +example available in ``tutorials/bn/plot-qp``. A run of GW is needed before running +the script. + +The class ``YamboQPDB`` + +.. image:: figures/gw-scissor.png + :width = 30% + +.. image:: figures/gw-bands-not-interpolated.png + :width = 30% + +.. image:: figures/gw-bands-interpolated.png + :width = 30% diff --git a/tutorial/bn/flow-gw.py b/tutorial/bn/flow-gw.py index eb2cd694..5c207eab 100644 --- a/tutorial/bn/flow-gw.py +++ b/tutorial/bn/flow-gw.py @@ -35,7 +35,7 @@ GbndRnge=[1,60], EXXRLvcs=[10,'Ry'], VXCRLvcs=[10,'Ry'], - QPkrange=[1,19,3,6]) + QPkrange=[1,19,7,10]) # Merge all dict variables yamboin_dict = {**yamboin_dict,**cutoffdict,**paradict,**gwdict} diff --git a/tutorial/bn/plot-qp.py b/tutorial/bn/plot-qp.py index f36155b6..587f4cdb 100644 --- a/tutorial/bn/plot-qp.py +++ b/tutorial/bn/plot-qp.py @@ -7,8 +7,6 @@ from yambopy import * import matplotlib.pyplot as plt -fig = plt.figure(figsize=(4,6)) -#ax = fig.add_axes( [ 0.15, 0.15, 0.80, 0.80 ]) # Define path in reduced coordinates using Class Path npoints = 10 @@ -22,13 +20,49 @@ # Read QP database y = YamboQPDB.from_db(filename='ndb.QP',folder='gw_flow/t0/run') -#print(y.eigenvalues_dft) -#ks_bs, qp_bs = y.get_bs() -ks_bs, qp_bs = y.interpolate(lat,path,what='KS',lpratio=20) +# 1. Find scissor operator for valence and conduction bands -ax = fig.add_axes( [ 0.10, 0.15, 0.40, 0.80 ]) +fig = plt.figure(figsize=(6,4)) +ax = fig.add_axes( [ 0.20, 0.20, 0.70, 0.70 ]) +ax.set_xlabel('$E_{KS}$') +ax.set_ylabel('$E_{GW}$') -ks_bs.plot_ax(ax) +y.plot_scissor_ax(ax,8) + +plt.show() + +# 2. Plot of KS and QP eigenvalues NOT interpolated along the path +ks_bs_0, qp_bs_0 = y.get_bs_path(lat,path) + +fig = plt.figure(figsize=(4,5)) +ax = fig.add_axes( [ 0.20, 0.20, 0.70, 0.70 ]) + +ks_bs_0.plot_ax(ax,legend=True,color_bands='r',c_label='KS') +qp_bs_0.plot_ax(ax,legend=True,color_bands='b',c_label='QP-GW') + +plt.show() + +# 3. Interpolation of KS and QP eigenvalues + +ks_bs, qp_bs = y.interpolate(lat,path,what='QP+KS',lpratio=20) + +fig = plt.figure(figsize=(4,5)) +ax = fig.add_axes( [ 0.20, 0.20, 0.70, 0.70 ]) + +ks_bs.plot_ax(ax,legend=True,color_bands='r',c_label='KS') +qp_bs.plot_ax(ax,legend=True,color_bands='b',c_label='QP-GW') + +plt.show() + +# 4. Comparison of not-interpolaed and interpolated eigenvalues + +fig = plt.figure(figsize=(4,5)) +ax = fig.add_axes( [ 0.20, 0.20, 0.70, 0.70 ]) + +ks_bs_0.plot_ax(ax,legend=True,color_bands='r',c_label='KS') +qp_bs_0.plot_ax(ax,legend=True,color_bands='b',c_label='QP-GW') +ks_bs.plot_ax(ax,legend=True,color_bands='g',c_label='KS') +qp_bs.plot_ax(ax,legend=True,color_bands='k',c_label='QP-GW') plt.show() diff --git a/yambopy/plot/bandstructure.py b/yambopy/plot/bandstructure.py index ddaf996c..32a60ed9 100644 --- a/yambopy/plot/bandstructure.py +++ b/yambopy/plot/bandstructure.py @@ -175,6 +175,10 @@ def plot_ax(self,ax,xlim=None,ylim=None,ylabel='$\epsilon_{n\mathbf{k}}$ [eV]', c_weights = kwargs.pop('c_weights',None) c_label = kwargs.pop('c_label',None) + # Add option to plot lines or dots + #linetype + #dot symbol + for ib,band in enumerate(self.bands.T): x = self.distances y = band-fermie From eb07ad60ffb6e02ea8bd51633a5b0069a57f2ffc Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: 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zNW~lDDM0WGg6Drlz61|a9-fl`g-tXYKEEB$%g8u;3W4u*AfnpS6^ih7P=F1Hnn)M+ zgDVT*BjA3`XP3tV%^=Qy2mfIOV2$)+!!r{A2Ccrozu(%`r42d%kcF@eCz`YHZU7OU z*rf@i0eQ$SmUxJ~hhPVyCqn)@5~)6D;1mY_+#LM2Cds<^G0WExkwdsifzBwRu34ZJ z%O-KWH|??TA!tgR3(*p+!h?{z7Xb;98yg#VE7#Tgfj>O&$X&!kqhQC93BOALQgg55 zK5YnW#NS*0R;*whU@ZY9?hBy|B|d^4p6P!#9{%bef?Me=Qa%6}OB?uc@od{G!|Ek< zJ9=KkXIL!pE1F;K?99ybjhPlM{fa_TQc^s%+7jls>r6C$Y>|(p`R(xwUEHnzU=aKt zYvKQOMZ^Eh|9ctz?;rjDdfWW>Y5MQe^xqHN|4}k^oDdF7GRV%DeMaLK8hIJz2gUcE Gy!; Date: Wed, 9 Oct 2019 10:38:49 +0100 Subject: [PATCH 033/497] Update dbs.rst --- docs/source/dbs.rst | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/docs/source/dbs.rst b/docs/source/dbs.rst index 5a3ca156..da994b71 100644 --- a/docs/source/dbs.rst +++ b/docs/source/dbs.rst @@ -53,12 +53,12 @@ the script. The class ``YamboQPDB`` .. image:: figures/gw-scissor.png -:width: 30% + :width: 10% .. image:: figures/gw-bands-not-interpolated.png - :width: 30% + :width: 10% .. image:: figures/gw-bands-interpolated.png - :width: 30% + :width: 10% From 5d64e057c8dc867051e3dc3aa89b1ca03a6fb99d Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Wed, 9 Oct 2019 10:48:27 +0100 Subject: [PATCH 034/497] updating classes --- docs/source/dbs.rst | 13 +++++++++++++ 1 file changed, 13 insertions(+) diff --git a/docs/source/dbs.rst b/docs/source/dbs.rst index da994b71..3496160c 100644 --- a/docs/source/dbs.rst +++ b/docs/source/dbs.rst @@ -62,3 +62,16 @@ The class ``YamboQPDB`` :width: 10% +YamboSaveDB +~~~~~~~~~~~ + +Reads the information from the SAVE database in Yambo. The arguments are: + +.. code-block:: bash + ``save``: Path with the save folder (default:SAVE) + ``filename``: name of the filename of the ns.db1 database created with yambo (default:ns.db1) + +YamboLatticeDB +~~~~~~~~~~~~~~ + +Class to read the lattice information from the netcdf file ``ns.db1``. From 676734c6008211ae889e8b8156d01b536cfa131a Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Alejandro=20Molina-S=C3=A1nchez?= Date: Wed, 9 Oct 2019 10:58:11 +0100 Subject: [PATCH 035/497] Update todo-list --- docs/todo-list | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/docs/todo-list b/docs/todo-list index caa7a992..c864a41f 100644 --- a/docs/todo-list +++ b/docs/todo-list @@ -1,4 +1,3 @@ -- TOP PRIORITY. Evaluate merging of lattice.py and save.py - Check all examples are working in new version - BN @@ -8,3 +7,5 @@ - Write documentation for the flows. Henrique, can you give some feed back here? - Check supercell.py is documented and there is an example. Another option is creating a full workflow for the phonon-assisted calculation - Add documentation to unfolding (done). But unfolding need of a serious improvement. + +- FUTURE DEVELOPMENT. Evaluate merging of lattice.py and save.py. From d6fd84a244dd332cffdc69a7c0e96549aff6e00d Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Alejandro=20Molina-S=C3=A1nchez?= Date: Wed, 9 Oct 2019 11:05:52 +0100 Subject: [PATCH 036/497] Update todo-list --- docs/todo-list | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/docs/todo-list b/docs/todo-list index c864a41f..47ecfc31 100644 --- a/docs/todo-list +++ b/docs/todo-list @@ -5,7 +5,11 @@ - MoS2 - Update documentation - Write documentation for the flows. Henrique, can you give some feed back here? + - Check supercell.py is documented and there is an example. Another option is creating a full workflow for the phonon-assisted calculation -- Add documentation to unfolding (done). But unfolding need of a serious improvement. -- FUTURE DEVELOPMENT. Evaluate merging of lattice.py and save.py. +- FUTURE DEVELOPMENT. + 1. Lattice and Save DBs. Too many repetitions. In SaveDB, we should read lattice-related variables by + calling LatticeDB, not defining again identical functions. + + 2. Unfolding needs some improvements. Rotated supercell. From 660175a5df37a3e330036ff282fdca3de5a81711 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Alejandro=20Molina-S=C3=A1nchez?= Date: Thu, 10 Oct 2019 09:36:09 +0100 Subject: [PATCH 037/497] Update todo-list --- docs/todo-list | 1 + 1 file changed, 1 insertion(+) diff --git a/docs/todo-list b/docs/todo-list index 47ecfc31..c3c61185 100644 --- a/docs/todo-list +++ b/docs/todo-list @@ -1,3 +1,4 @@ +- Clean-up the list of open issues - Check all examples are working in new version - BN From c8ae8daf1dd71f7c1f06ebcf5c4d888a33afe6fd Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Thu, 10 Oct 2019 15:38:49 +0100 Subject: [PATCH 038/497] bug in pwxml with spin-polarized data --- qepy/pwxml.py | 25 +++++++++++-------------- 1 file changed, 11 insertions(+), 14 deletions(-) diff --git a/qepy/pwxml.py b/qepy/pwxml.py index d34629d9..b534126b 100644 --- a/qepy/pwxml.py +++ b/qepy/pwxml.py @@ -21,7 +21,7 @@ class PwXML(): def __init__(self,prefix,path='.',verbose=0): - """ Initlize the structure with the path where the datafile.xml is + """ Initialize the structure with the path where the datafile.xml is """ self.prefix = prefix self.path = path @@ -98,6 +98,8 @@ def read_datafile(self,filename): atype_pseudo = atype_xml.findall('PSEUDO')[0].text.strip() self.atypes[atype_string]=[atype_mass,atype_pseudo] + #get nkpoints + #get nkpoints self.nkpoints = int(self.datafile_xml.findall("BRILLOUIN_ZONE/NUMBER_OF_K-POINTS")[0].text.strip()) # Read the number of BANDS @@ -125,13 +127,14 @@ def read_datafile(self,filename): if self.lsda: eigen1, eigen2 = [], [] for ik in range(self.nkpoints): - for EIGENVALUES in ET.parse( "%s/%s.save/K%05d/%s" % (self.path,self.prefix,(ik + 1),self._eig1_xml) ).getroot().findall("EIGENVALUES"): - eigen1.append(list(map(float, EIGENVALUES.text.split()))) - for EIGENVALUES in ET.parse( "%s/%s.save/K%05d/%s" % (self.path,self.prefix,(ik + 1),self._eig2_xml) ).getroot().findall("EIGENVALUES"): - eigen2.append(list(map(float, EIGENVALUES.text.split()))) + for EIGENVALUES1 in ET.parse( "%s/%s.save/K%05d/%s" % (self.path,self.prefix,(ik + 1),self._eig1_xml) ).getroot().findall("EIGENVALUES"): + eigen1.append(list(map(float, EIGENVALUES1.text.split()))) + for EIGENVALUES2 in ET.parse( "%s/%s.save/K%05d/%s" % (self.path,self.prefix,(ik + 1),self._eig2_xml) ).getroot().findall("EIGENVALUES"): + eigen2.append(list(map(float, EIGENVALUES2.text.split()))) + + self.eigen = eigen1 self.eigen1 = eigen1 self.eigen2 = eigen2 - #get fermi self.fermi = float(self.datafile_xml.find("BAND_STRUCTURE_INFO/FERMI_ENERGY").text) @@ -273,21 +276,15 @@ def plot_eigen_ax(self,ax,path=[],xlim=(),ylim=()): ax.set_xticklabels(labels) ax.set_xlim(kpoints_dists[0],kpoints_dists[-1]) - #plot vertical line - #for point in path: - # x, label = point - # ax.axvline(x) - #ax.axhline(0) - #plot vertical lines for t in ticks: ax.axvline(kpoints_dists[t],c='k',lw=2) ax.axhline(0,c='k') #plot bands - eigen = np.array(self.eigen1) + eigen1 = np.array(self.eigen1) for ib in range(self.nbands): - ax.plot(kpoints_dists,eigen[:,ib]*HatoeV - self.fermi*HatoeV, 'r-', lw=2) + ax.plot(kpoints_dists,eigen1[:,ib]*HatoeV - self.fermi*HatoeV, 'r-', lw=2) #plot spin-polarized bands if self.lsda: From a4176cabde8a7540a6620a6811134caf9f366a9b Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Thu, 24 Oct 2019 10:12:16 +0100 Subject: [PATCH 039/497] updating script yambopy to python3 --- qepy/pwxml.py | 58 ++++++++++++++++++++++++++++++++++++++++++++++++- scripts/yambopy | 2 +- 2 files changed, 58 insertions(+), 2 deletions(-) diff --git a/qepy/pwxml.py b/qepy/pwxml.py index b534126b..521e29f2 100644 --- a/qepy/pwxml.py +++ b/qepy/pwxml.py @@ -135,6 +135,19 @@ def read_datafile(self,filename): self.eigen = eigen1 self.eigen1 = eigen1 self.eigen2 = eigen2 + + #get occupations of spin up & down + if self.lsda: + occ1, occ2 = [], [] + for ik in range(self.nkpoints): + for OCCUPATIONS1 in ET.parse( "%s/%s.save/K%05d/%s" % (self.path,self.prefix,(ik + 1),self._eig1_xml) ).getroot().findall("OCCUPATIONS"): + occ1.append(list(map(float, OCCUPATIONS1.text.split()))) + for OCCUPATIONS2 in ET.parse( "%s/%s.save/K%05d/%s" % (self.path,self.prefix,(ik + 1),self._eig2_xml) ).getroot().findall("OCCUPATIONS"): + occ2.append(list(map(float, OCCUPATIONS2.text.split()))) + + self.occupation1 = occ1 + self.occupation2 = occ2 + #get fermi self.fermi = float(self.datafile_xml.find("BAND_STRUCTURE_INFO/FERMI_ENERGY").text) @@ -262,7 +275,6 @@ def __str__(self): return "\n".join(lines) def plot_eigen_ax(self,ax,path=[],xlim=(),ylim=()): - print(path) if path: if isinstance(path,Path): path = path.get_indexes() @@ -298,6 +310,50 @@ def plot_eigen_ax(self,ax,path=[],xlim=(),ylim=()): if xlim: ax.set_xlim(xlim) if ylim: ax.set_ylim(ylim) + ''' + Workaround to include occupaitons in the plot. AMS + ''' + + def plot_eigen_occ_ax(self,ax,path=[],xlim=(),ylim=()): + + if path: + if isinstance(path,Path): + path = path.get_indexes() + ax.set_xticks( *list(zip(*path)) ) + ax.set_ylabel('E (eV)') + + #get kpoint_dists + kpoints_dists = calculate_distances(self.kpoints) + ticks, labels = list(zip(*path)) + ax.set_xticks([kpoints_dists[t] for t in ticks]) + ax.set_xticklabels(labels) + ax.set_xlim(kpoints_dists[0],kpoints_dists[-1]) + + #plot vertical lines + for t in ticks: + ax.axvline(kpoints_dists[t],c='k',lw=2) + ax.axhline(0,c='k') + import matplotlib.pyplot as plt + + #plot bands + eigen1 = np.array(self.eigen1) + occ1 = np.array(self.occupation1) + for ib in range(self.nbands): + plt.scatter(kpoints_dists,eigen1[:,ib]*HatoeV - self.fermi*HatoeV, s=10*occ1[:,ib],c='r') + + #plot spin-polarized bands + if self.lsda: + + eigen2 = np.array(self.eigen2) + occ2 = np.array(self.occupation1) + for ib in range(self.nbands): + plt.scatter(kpoints_dists,eigen2[:,ib]*HatoeV - self.fermi*HatoeV, s=10*occ2[:,ib],c='b') + + + #plot options + if xlim: ax.set_xlim(xlim) + if ylim: ax.set_ylim(ylim) + @add_fig_kwargs def plot_eigen(self,path=[],xlim=(),ylim=()): """ plot the eigenvalues using matplotlib diff --git a/scripts/yambopy b/scripts/yambopy index 0663e322..519145f8 100755 --- a/scripts/yambopy +++ b/scripts/yambopy @@ -1,4 +1,4 @@ -#!/usr/bin/env python +#!/usr/bin/env python3.7 from yambopy import * import argparse import sys From a7c3ecda38047ccdd12225cd4e16d63b0dd88909 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Thu, 24 Oct 2019 11:08:45 +0100 Subject: [PATCH 040/497] fixed issue #51 --- yambopy/dbs/qpdb.py | 29 +++++++++++++++++++++-------- yambopy/recipes.py | 9 ++++++--- 2 files changed, 27 insertions(+), 11 deletions(-) diff --git a/yambopy/dbs/qpdb.py b/yambopy/dbs/qpdb.py index 4dec861c..0eb6d505 100644 --- a/yambopy/dbs/qpdb.py +++ b/yambopy/dbs/qpdb.py @@ -74,17 +74,30 @@ def get_qps(self): Get quasiparticle energies in a list """ #start arrays - eigenvalues_dft = np.zeros([self.nkpoints,self.nbands]) - eigenvalues_qp = np.zeros([self.nkpoints,self.nbands]) - linewidths = np.zeros([self.nkpoints,self.nbands]) + + # AMS: I changed the way we define the arrays. Hope is not breaking other things + + ncalculatedkpoints = self.max_kpoint - self.min_kpoint + 1 + + eigenvalues_dft = np.zeros([ncalculatedkpoints,self.nbands]) + eigenvalues_qp = np.zeros([ncalculatedkpoints,self.nbands]) + linewidths = np.zeros([ncalculatedkpoints,self.nbands]) + + #old + #eigenvalues_dft = np.zeros([self.nkpoints,self.nbands]) + #eigenvalues_qp = np.zeros([self.nkpoints,self.nbands]) + #linewidths = np.zeros([self.nkpoints,self.nbands]) z = np.zeros([self.nkpoints,self.nbands]) for ei,e0i,li,zi,ki,ni in zip(self.e,self.e0,self.linewidths,self.qpz,self.kpoint_index,self.band_index): - nkpoint = ki-self.min_kpoint - nband = ni-self.min_band + + # position in array + nkpoint = ki - self.min_kpoint + nband = ni - self.min_band + eigenvalues_dft[nkpoint,nband] = e0i - eigenvalues_qp[nkpoint,nband] = ei - linewidths[nkpoint,nband] = li - z[nkpoint,nband] = zi + eigenvalues_qp[nkpoint,nband] = ei + linewidths[nkpoint,nband] = li + z[nkpoint,nband] = zi return eigenvalues_dft, eigenvalues_qp, linewidths, z diff --git a/yambopy/recipes.py b/yambopy/recipes.py index 11235c70..abd6d482 100644 --- a/yambopy/recipes.py +++ b/yambopy/recipes.py @@ -87,16 +87,18 @@ def analyse_gw(folder,var,bandc,kpointc,bandv,kpointv,pack,text,draw,verbose=Fal #consistency check #TODO + convergence_data = [] + for basename, (inp,out) in io.items(): #get input value, unit = inp[var] #get qp value + # Be careful because the array of eigenvalues is defined now in another way eigenvalues_dft, eigenvalues_qp, lifetimes, z = out.get_qps() - #save result - qp_gap = eigenvalues_qp[kpointc-1,bandc-1] - eigenvalues_qp[kpointv-1,bandv-1] + qp_gap = eigenvalues_qp[kpointc-out.min_kpoint,bandc-out.min_band] - eigenvalues_qp[kpointv-out.min_kpoint,bandv-out.min_band] #check type of variable if isinstance(value,list): value = value[1] @@ -113,10 +115,11 @@ def analyse_gw(folder,var,bandc,kpointc,bandv,kpointv,pack,text,draw,verbose=Fal np.savetxt(outname,convergence_data,delimiter='\t',header=header) if draw: + import matplotlib.pyplot as plt fig = plt.figure() ax = fig.add_subplot(1,1,1) ax.plot(convergence_data[:,0],convergence_data[:,1],'o-') - ax.xlabel(var+' ('+unit+')') + ax.set_xlabel(var+' ('+unit+')') ax.set_ylabel('E_gw = E_lda + \Delta E') fig.savefig('%s.png'%var) From cf8699e5e956966bd7af65eb6c3d8099c1660ebc Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Alejandro=20Molina-S=C3=A1nchez?= Date: Fri, 8 Nov 2019 11:05:47 +0000 Subject: [PATCH 041/497] Update install.rst --- docs/source/install.rst | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/docs/source/install.rst b/docs/source/install.rst index dd8433cf..84de6ae5 100644 --- a/docs/source/install.rst +++ b/docs/source/install.rst @@ -30,3 +30,9 @@ If you do not have root permisisons (when you want to install in your cluster fo .. code-block:: bash python setup.py install --user + +Another option is to use developer installation: + +.. code-block:: bash + + sudo python setup.py develop From 64d4191352f64e314854a9e7c84d31cac15480a3 Mon Sep 17 00:00:00 2001 From: Henrique Miranda Date: Thu, 14 Nov 2019 20:04:19 +0100 Subject: [PATCH 042/497] Update yambo and qe executables to run on new travis image. --- tests/install.sh | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tests/install.sh b/tests/install.sh index 82f01bba..3e1d5e9c 100755 --- a/tests/install.sh +++ b/tests/install.sh @@ -9,9 +9,9 @@ echo "Quantum Espresso: $PW_VERSION" ls /usr/lib # Yambo 4.4 tar -wget https://www.dropbox.com/s/d8z64wvh0lcxmij/yambo_4.4.tar?dl=0 -O yambo.tar +wget https://www.dropbox.com/s/mi493jb67u1lcog/yambo_4.4.tar.gz?dl=0 -O yambo.tar sudo tar -xf yambo.tar -C /bin/ # Espresso 6.3 tar -wget https://www.dropbox.com/s/ltxv5nzv4z4refx/espresso_6.3.tar?dl=0 -O espresso.tar +wget https://www.dropbox.com/s/bxim3jgmjgd5v3h/qe_6.4.1.tar.gz?dl=0 -O espresso.tar sudo tar -xf espresso.tar -C /bin/ From 43e731c9c7a2ad1e25002ba1caf483090b12883c Mon Sep 17 00:00:00 2001 From: Henrique Miranda Date: Thu, 14 Nov 2019 20:17:50 +0100 Subject: [PATCH 043/497] A small fix for tests in travisci. --- yambopy/io/tests/test_outputfile.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/yambopy/io/tests/test_outputfile.py b/yambopy/io/tests/test_outputfile.py index 726fc75f..f9bfdc55 100644 --- a/yambopy/io/tests/test_outputfile.py +++ b/yambopy/io/tests/test_outputfile.py @@ -22,7 +22,7 @@ def test_yamboout(self): 'l-yambo_em1d_ppa_HF_and_locXC_gw0_CPU_2'] assert yo.run == ['r-yambo_em1d_ppa_HF_and_locXC_gw0'] assert yo.output == ['o-yambo.qp'] - assert yo.netcdf == ['ndb.HF_and_locXC','ndb.QP'] + assert sorted(yo.netcdf) == sorted(['ndb.HF_and_locXC','ndb.QP']) #pack the data yo.pack() From 1a8670ea47da1648528d8cc0bdb4e0c439435307 Mon Sep 17 00:00:00 2001 From: Henrique Miranda Date: Thu, 14 Nov 2019 21:15:46 +0100 Subject: [PATCH 044/497] Update yambo and qe executables to run on new travis image. --- tests/install.sh | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tests/install.sh b/tests/install.sh index 82f01bba..3e1d5e9c 100755 --- a/tests/install.sh +++ b/tests/install.sh @@ -9,9 +9,9 @@ echo "Quantum Espresso: $PW_VERSION" ls /usr/lib # Yambo 4.4 tar -wget https://www.dropbox.com/s/d8z64wvh0lcxmij/yambo_4.4.tar?dl=0 -O yambo.tar +wget https://www.dropbox.com/s/mi493jb67u1lcog/yambo_4.4.tar.gz?dl=0 -O yambo.tar sudo tar -xf yambo.tar -C /bin/ # Espresso 6.3 tar -wget https://www.dropbox.com/s/ltxv5nzv4z4refx/espresso_6.3.tar?dl=0 -O espresso.tar +wget https://www.dropbox.com/s/bxim3jgmjgd5v3h/qe_6.4.1.tar.gz?dl=0 -O espresso.tar sudo tar -xf espresso.tar -C /bin/ From 9f3d3caa876a2e57bde41bb9f9383fa3b3277b9c Mon Sep 17 00:00:00 2001 From: Henrique Miranda Date: Thu, 14 Nov 2019 21:44:53 +0100 Subject: [PATCH 045/497] A small fix for tests in travisci. --- yambopy/io/tests/test_outputfile.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/yambopy/io/tests/test_outputfile.py b/yambopy/io/tests/test_outputfile.py index 726fc75f..f9bfdc55 100644 --- a/yambopy/io/tests/test_outputfile.py +++ b/yambopy/io/tests/test_outputfile.py @@ -22,7 +22,7 @@ def test_yamboout(self): 'l-yambo_em1d_ppa_HF_and_locXC_gw0_CPU_2'] assert yo.run == ['r-yambo_em1d_ppa_HF_and_locXC_gw0'] assert yo.output == ['o-yambo.qp'] - assert yo.netcdf == ['ndb.HF_and_locXC','ndb.QP'] + assert sorted(yo.netcdf) == sorted(['ndb.HF_and_locXC','ndb.QP']) #pack the data yo.pack() From 986252795d0aa5e61eb1550de40e6764bcc4a62a Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Alejandro=20Molina-S=C3=A1nchez?= Date: Thu, 14 Nov 2019 23:17:46 +0100 Subject: [PATCH 046/497] Update dbs.rst --- docs/source/dbs.rst | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/docs/source/dbs.rst b/docs/source/dbs.rst index 3496160c..aee1d5b5 100644 --- a/docs/source/dbs.rst +++ b/docs/source/dbs.rst @@ -53,13 +53,13 @@ the script. The class ``YamboQPDB`` .. image:: figures/gw-scissor.png - :width: 10% + :width: 3% .. image:: figures/gw-bands-not-interpolated.png - :width: 10% + :width: 3% .. image:: figures/gw-bands-interpolated.png - :width: 10% + :width: 3% YamboSaveDB From 46e4e2a4cd1140697634f2a433216f707bd9f94a Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Alejandro=20Molina-S=C3=A1nchez?= Date: Thu, 14 Nov 2019 23:20:51 +0100 Subject: [PATCH 047/497] Update todo-list --- docs/todo-list | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/todo-list b/docs/todo-list index c3c61185..aa6f66a6 100644 --- a/docs/todo-list +++ b/docs/todo-list @@ -1,5 +1,5 @@ - Clean-up the list of open issues - +- Now TravisCI is working. Implement tests with the new features. - Check all examples are working in new version - BN - Si From 84d5a493aa86403acc7ad33c50a448c56c6596d1 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Alejandro=20Molina-S=C3=A1nchez?= Date: Mon, 18 Nov 2019 09:31:46 +0000 Subject: [PATCH 048/497] Update tutorial.md --- tutorial/tutorial.md | 13 +++++++++++++ 1 file changed, 13 insertions(+) diff --git a/tutorial/tutorial.md b/tutorial/tutorial.md index 82011295..d2c7c55f 100644 --- a/tutorial/tutorial.md +++ b/tutorial/tutorial.md @@ -66,3 +66,16 @@ MoS2 1. BSE calculation for MoS2 (bse_mos2.py) - Set the variables for a yambo input file using python - Run the calculation + +Boron Nitride Band Unfolding (bn-folding) +========================================= + +1. Calculations of Bands of the Primitive (PC) and Super Cell (SC) +2. Unfolding of the SC onto the PC + +Boron Nitride Supercell generation (bn-supercell) +================================================= + +1. python gen_supercell.py -d +2. python gen_supercell.py -nd +3. python gen_supercell.py -nd -disp From 9eaecbe0c51b14b735ec0c351f152543c48165c2 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Wed, 27 Nov 2019 14:46:34 +0000 Subject: [PATCH 049/497] pseudo folder. Bug in em1sdb --- tutorial/bn/flow-pw-bn.py | 9 +++++---- yambopy/dbs/em1sdb.py | 7 +++++-- 2 files changed, 10 insertions(+), 6 deletions(-) diff --git a/tutorial/bn/flow-pw-bn.py b/tutorial/bn/flow-pw-bn.py index 559a5f86..82ae067d 100644 --- a/tutorial/bn/flow-pw-bn.py +++ b/tutorial/bn/flow-pw-bn.py @@ -32,27 +32,28 @@ kpoints = [6,6,1] nscf_kpoints = [12,12,1] ecut = 20 -npoints = 10 +npoints = 10 +pseudo_dir = '../pseudos' path_kpoints = Path([ [[0.0, 0.0, 0.0],'G'], [[0.5, 0.0, 0.0],'M'], [[1./3,1./3,0.0],'K'], [[0.0, 0.0, 0.0],'G']], [int(npoints*2),int(npoints),int(sqrt(5)*npoints)]) def relax(): - qe_relax_atoms_task, qe_relax_cell_task, qe_scf_task = PwRelaxTasks(BN,kpoints,ecut,cell_dofree='2Dxy',pseudo_dir="/Users/alejandro/Software/yambopy/tutorial/bn/pseudos") + qe_relax_atoms_task, qe_relax_cell_task, qe_scf_task = PwRelaxTasks(BN,kpoints,ecut,cell_dofree='2Dxy',pseudo_dir=pseudo_dir) relax_flow = YambopyFlow.from_tasks('relax_flow',[qe_relax_atoms_task,qe_relax_cell_task,qe_scf_task]) relax_flow.create(agressive=True) relax_flow.run() def bands(): - pw_scf,pw_bands = PwBandsTasks(BN,kpoints,ecut,nscf_bands,path_kpoints,spin="spinor",pseudo_dir="/Users/alejandro/Software/yambopy/tutorial/bn/pseudos") + pw_scf,pw_bands = PwBandsTasks(BN,kpoints,ecut,nscf_bands,path_kpoints,spin="spinor",pseudo_dir=pseudo_dir) bands_flow = YambopyFlow.from_tasks('bands_flow',[pw_scf,pw_bands]) bands_flow.create(agressive=True) bands_flow.run() def nscf(): - pw_scf,pw_nscf,p2y_task = PwNscfTasks(BN,kpoints,ecut,nscf_bands,nscf_kpoints,spin="spinor",pseudo_dir="/Users/alejandro/Software/yambopy/tutorial/bn/pseudos") + pw_scf,pw_nscf,p2y_task = PwNscfTasks(BN,kpoints,ecut,nscf_bands,nscf_kpoints,spin="spinor",pseudo_dir=pseudo_dir) nscf_flow = YambopyFlow.from_tasks('nscf_flow',[pw_scf,pw_nscf,p2y_task]) nscf_flow.create(agressive=True) nscf_flow.run() diff --git a/yambopy/dbs/em1sdb.py b/yambopy/dbs/em1sdb.py index 285458ea..ccaf063f 100644 --- a/yambopy/dbs/em1sdb.py +++ b/yambopy/dbs/em1sdb.py @@ -58,9 +58,12 @@ def __init__(self,save='.',filename='ndb.em1s',db1='ns.db1'): qpoints = database.variables['HEAD_QPT'][:].T self.qpoints = np.array([q/self.alat for q in qpoints]) self.nqpoints = len(self.qpoints) - + #are we usign coulomb cutoff? - self.cutoff = "".join(database.variables['CUTOFF'][:][0]).strip() + # + # There is a bug here??? + # + #self.cutoff = "".join(database.variables['CUTOFF'][:][0]).strip() self.readDBs() From 4fd21573def98be74d5797e7d89cfcdce0464930 Mon Sep 17 00:00:00 2001 From: Fulvio PALEARI Date: Thu, 28 Nov 2019 18:24:40 +0100 Subject: [PATCH 050/497] Fixed bugs in qepy (pwxml.py, matdyn.py) and tutorials scripts (only gs_si and gs_bn for now). --- qepy/__init__.py | 1 + qepy/matdyn.py | 3 +- qepy/pwxml.py | 41 +++++++++++++++------- tutorial/bn/{gkkp_bn.phy => gkkp_bn.py} | 0 tutorial/bn/gs_bn.py | 37 +++++++++----------- tutorial/si/gs_si.py | 45 +++++++++++++++---------- 6 files changed, 75 insertions(+), 52 deletions(-) rename tutorial/bn/{gkkp_bn.phy => gkkp_bn.py} (100%) diff --git a/qepy/__init__.py b/qepy/__init__.py index d22438fc..cd66d2fa 100644 --- a/qepy/__init__.py +++ b/qepy/__init__.py @@ -24,6 +24,7 @@ class qepyenv(): from .projwfcxml import * from .ph import * from .dynmat import * +from .matdyn import * from .lattice import * from .unfolding import * from .unfoldingyambo import * diff --git a/qepy/matdyn.py b/qepy/matdyn.py index 9d247c65..9c75706d 100644 --- a/qepy/matdyn.py +++ b/qepy/matdyn.py @@ -8,6 +8,7 @@ import re from math import sqrt import numpy as np +from .lattice import * from qepy.auxiliary import * eVtocm1 = 8065.54429 @@ -32,7 +33,7 @@ def __init__(self,qpoints,eig,eiv): self.eiv = np.array(eiv) @classmethod - def from_modes_file(cls,folder='.',filename='pw.modes'): + def from_modes_file(cls,folder='.',filename='matdyn.modes'): """ read the modes file from the hard drive """ diff --git a/qepy/pwxml.py b/qepy/pwxml.py index 521e29f2..8ccc23e2 100644 --- a/qepy/pwxml.py +++ b/qepy/pwxml.py @@ -152,10 +152,22 @@ def read_datafile(self,filename): self.fermi = float(self.datafile_xml.find("BAND_STRUCTURE_INFO/FERMI_ENERGY").text) #get Bravais Lattice - # Just do for ibrav 4, should we do more general for all ibravs? self.bravais_lattice = str(self.datafile_xml.find("CELL/BRAVAIS_LATTICE").text) - if all(s in self.bravais_lattice for s in ["cubic","P"]): self.ibrav = 1 - if all(s in self.bravais_lattice for s in ["Hexagonal","Trigonal"]): self.ibrav = 4 + if all(s in self.bravais_lattice for s in ["cubic","P"]): self.ibrav = 1 + if all(s in self.bravais_lattice for s in ["cubic","F"]): self.ibrav = 2 + if all(s in self.bravais_lattice for s in ["cubic","I"]): self.ibrav = 3 + if all(s in self.bravais_lattice for s in ["Hexagonal","Trigonal"]): self.ibrav = 4 + if all(s in self.bravais_lattice for s in ["Trigonal","R"]): self.ibrav = 5 + if all(s in self.bravais_lattice for s in ["Tetragonal","P"]): self.ibrav = 6 + if all(s in self.bravais_lattice for s in ["Tetragonal","I"]): self.ibrav = 7 + if all(s in self.bravais_lattice for s in ["Orthorhombic","P"]): self.ibrav = 8 + if all(s in self.bravais_lattice for s in ["Orthorhombic","base-centered"]): self.ibrav = 9 + if all(s in self.bravais_lattice for s in ["Orthorhombic","face-centered"]): self.ibrav = 10 + if all(s in self.bravais_lattice for s in ["Orthorhombic","body-centered"]): self.ibrav = 11 + if all(s in self.bravais_lattice for s in ["Monoclinic","P"]): self.ibrav = 12 + if all(s in self.bravais_lattice for s in ["Monoclinic","base-centered"]): self.ibrav = 13 + if all(s in self.bravais_lattice for s in ["Triclinic"]): self.ibrav = 14 + return True @@ -165,6 +177,10 @@ def read_datafile_schema(self,filename): """ self.datafile_xml = ET.parse( filename ).getroot() + #get magnetization state + # TO BE DONE!!! + self.lsda = False + #get cell self.cell = [] for i in range(1,4): @@ -217,11 +233,11 @@ def read_datafile_schema(self,filename): self.kpoints.append( kpoint ) #get eigenvalues - self.eigen = [] + self.eigen1 = [] for k in range(self.nkpoints): eigen = [float(x) for x in kstates[k].findall('eigenvalues')[0].text.strip().split()] - self.eigen.append( eigen ) - self.eigen = np.array(self.eigen) + self.eigen1.append( eigen ) + self.eigen1 = np.array(self.eigen1) #get fermi self.fermi = float(self.datafile_xml.find("output/band_structure/highestOccupiedLevel").text) @@ -298,20 +314,19 @@ def plot_eigen_ax(self,ax,path=[],xlim=(),ylim=()): for ib in range(self.nbands): ax.plot(kpoints_dists,eigen1[:,ib]*HatoeV - self.fermi*HatoeV, 'r-', lw=2) - #plot spin-polarized bands - if self.lsda: - - eigen2 = np.array(self.eigen2) - for ib in range(self.nbands): - ax.plot(kpoints_dists,eigen2[:,ib]*HatoeV - self.fermi*HatoeV, 'b-', lw=2) + #plot spin-polarized bands: TO BE DONE + #if self.lsda: + #eigen2 = np.array(self.eigen2) + #for ib in range(self.nbands): + #ax.plot(kpoints_dists,eigen2[:,ib]*HatoeV - self.fermi*HatoeV, 'b-', lw=2) #plot options if xlim: ax.set_xlim(xlim) if ylim: ax.set_ylim(ylim) ''' - Workaround to include occupaitons in the plot. AMS + Workaround to include occupations in the plot. AMS ''' def plot_eigen_occ_ax(self,ax,path=[],xlim=(),ylim=()): diff --git a/tutorial/bn/gkkp_bn.phy b/tutorial/bn/gkkp_bn.py similarity index 100% rename from tutorial/bn/gkkp_bn.phy rename to tutorial/bn/gkkp_bn.py diff --git a/tutorial/bn/gs_bn.py b/tutorial/bn/gs_bn.py index 67cc72fc..0862c1a3 100644 --- a/tutorial/bn/gs_bn.py +++ b/tutorial/bn/gs_bn.py @@ -61,7 +61,7 @@ def relax(): qe.ions['ion_dynamics'] = "'bfgs'" qe.cell['cell_dynamics'] = "'bfgs'" qe.cell['cell_dofree'] = "'2Dxy'" - qe.write('relax/%s.scf'%prefix) + qe.write('relax/%s.relax'%prefix) #scf def scf(folder='scf'): @@ -122,29 +122,24 @@ def phonon(kpoints,qpoints,folder='phonon'): def update_positions(pathin,pathout): """ update the positions of the atoms in the scf file using the output of the relaxation loop """ + # Read scaled positions e = PwXML(prefix,path=pathin) pos = e.get_scaled_positions() - - q = PwIn('%s/%s.scf'%(pathin,prefix)) - print("old celldm(1)", q.system['celldm(1)']) - q.system['celldm(1)'] = e.cell[0][0] - print("new celldm(1)", q.system['celldm(1)']) - q.atoms = list(zip([a[0] for a in q.atoms],pos)) - q.write('%s/%s.scf'%(pathout,prefix)) - - #open relaxed cell - qin = PwIn('%s/%s.scf'%(pathin,prefix)) - - #open scf file - qout = PwIn('%s/%s.scf'%(pathout,prefix)) - - #update positions on scf file + + #open relax input + qin = PwIn.from_file('%s/%s.relax'%(pathin,prefix)) print("old celldm(1)", qin.system['celldm(1)']) + + #open scf input + qout = PwIn.from_file('%s/%s.scf'%(pathout,prefix)) + #replace lattice parameter qout.system['celldm(1)'] = e.cell[0][0] print("new celldm(1)", qout.system['celldm(1)']) - qout.atoms = list(zip([a[0] for a in qin.atoms],pos)) + #replace atomic positions + new_atomic_pos = [[qout.atoms[i][0],list(pos[i])] for i in range(len(qout.atoms))] + qout.set_atoms(new_atomic_pos) - #write scf + #re-write scf input qout.write('%s/%s.scf'%(pathout,prefix)) def run_plot(): @@ -207,7 +202,7 @@ def run_bands(nthreads=1): if args.relax: print("running relax:") qe_run = scheduler() - qe_run.add_command("cd relax; %s -inp %s.scf > relax.log"%(pw,prefix)) #relax + qe_run.add_command("cd relax; %s -inp %s.relax > relax.log"%(pw,prefix)) #relax qe_run.run() update_positions('relax','scf') print("done!") @@ -267,8 +262,8 @@ def run_bands(nthreads=1): qe_run.run() # matdyn class to read and plot the frequencies - m = Matdyn(natoms=2,path=p,folder='phonon') - m.plot_eigen() + m = Matdyn.from_modes_file(folder='phonon') + m.plot_eigen(path=p) if args.bands: run_bands(nthreads) diff --git a/tutorial/si/gs_si.py b/tutorial/si/gs_si.py index 57f32577..cc0f6742 100644 --- a/tutorial/si/gs_si.py +++ b/tutorial/si/gs_si.py @@ -6,6 +6,7 @@ import os import sys import argparse +from schedulerpy import * from qepy import * scf_kpoints = [2,2,2] @@ -21,6 +22,7 @@ [[0.0,0.0,0.0],'$\Gamma$'], [[0.5,0.0,0.0],'$L$']], [20,20,20]) + # # Create the input files # @@ -53,7 +55,7 @@ def relax(): qe.ions['ion_dynamics'] = "'bfgs'" qe.cell['cell_dynamics'] = "'bfgs'" qe.kpoints = scf_kpoints - qe.write('relax/%s.scf'%prefix) + qe.write('relax/%s.relax'%prefix) #scf def scf(): @@ -130,12 +132,18 @@ def phonons(): ph.write('phonons/%s.phonons'%prefix) def dispersion(): + scheduler = Scheduler.factory + qe_run = scheduler() + + #q2r disp = DynmatIn() disp['fildyn']= "'%s.dyn'" % prefix disp['zasr'] = "'simple'" disp['flfrc'] = "'%s.fc'" % prefix disp.write('phonons/q2r.in') - os.system('cd phonons; %s < q2r.in'%q2r) + qe_run.add_command('cd phonon; %s < q2r.in'%q2r) + + #dynmat dyn = DynmatIn() dyn['flfrc'] = "'%s.fc'" % prefix dyn['asr'] = "'simple'" @@ -143,10 +151,12 @@ def dispersion(): dyn['q_in_cryst_coord'] = '.true.' dyn.qpoints = p.get_klist() dyn.write('phonons/matdyn.in') - os.system('cd phonons; %s < matdyn.in'%matdyn) - print( len(p.get_klist()) ) + qe_run.add_command('%s < matdyn.in'%matdyn) + qe_run.run() + # Use a class to read and plot the frequencies - Matdyn(natoms=2,path=p,folder='phonons').plot_eigen() + m=Matdyn.from_modes_file(folder='phonons') + m.plot_eigen(path=p) def update_positions(pathin,pathout): """ update the positions of the atoms in the scf file using the output of the relaxation loop @@ -155,23 +165,23 @@ def update_positions(pathin,pathout): pos = e.get_scaled_positions() #open relaxed cell - qin = PwIn('%s/%s.scf'%(pathin,prefix)) + qin = PwIn.from_file('%s/%s.relax'%(pathin,prefix)) #open scf file - qout = PwIn('%s/%s.scf'%(pathout,prefix)) + qout = PwIn.from_file('%s/%s.scf'%(pathout,prefix)) #update positions on scf file print("old celldm(1)", qin.system['celldm(1)']) qout.system['celldm(1)'] = e.cell[0][2]*2 print("new celldm(1)", qout.system['celldm(1)']) - qout.atoms = list(zip([a[0] for a in qin.atoms],pos)) + qout.set_atoms = list(zip([a[0] for a in qin.atoms],pos)) #write scf qout.write('%s/%s.scf'%(pathout,prefix)) def run_relax(nthreads=1): print("running relax:") - os.system("cd relax; mpirun -np %d %s -inp %s.scf > relax.log"%(nthreads,pw,prefix)) + os.system("cd relax; mpirun -np %d %s -inp %s.relax > relax.log"%(nthreads,pw,prefix)) update_positions('relax', 'scf') print("done!") @@ -223,6 +233,7 @@ def run_phonon(nthreads=1): parser.add_argument('-d' ,'--dispersion', action="store_true", help='Phonon dispersion') parser.add_argument('-t' ,'--nthreads', help='Number of threads', default=2 ) args = parser.parse_args() + nthreads = int(args.nthreads) if len(sys.argv)==1: parser.print_help() @@ -230,25 +241,25 @@ def run_phonon(nthreads=1): # create input files and folders - scf() if args.relax: relax() - run_relax(args.nthreads) - if args.scf: - run_scf(args.nthreads) + run_relax(nthreads) + if args.scf: + scf() + run_scf(nthreads) if args.nscf: nscf() - run_nscf(args.nthreads) + run_nscf(nthreads) if args.nscf_double: dg() - run_dg(args.nthreads) + run_dg(nthreads) if args.phonon: phonons() - run_phonon(args.nthreads) + run_phonon(nthreads) if args.dispersion: dispersion() if args.bands: bands() - run_bands(args.nthreads) + run_bands(nthreads) run_plot() if args.orbitals: plot_orbitals() From 3fe65175c29f74a0af5cd267e8038b32dab83f5f Mon Sep 17 00:00:00 2001 From: Fulvio PALEARI Date: Thu, 28 Nov 2019 21:11:44 +0100 Subject: [PATCH 051/497] Small fixes and changes --- qepy/pwxml.py | 6 +++++ tutorial/bn/gs_bn.py | 2 +- tutorial/si/gs_si.py | 52 ++++++++++++++++++++++++++++++-------------- 3 files changed, 43 insertions(+), 17 deletions(-) diff --git a/qepy/pwxml.py b/qepy/pwxml.py index 8ccc23e2..5a8cb9ea 100644 --- a/qepy/pwxml.py +++ b/qepy/pwxml.py @@ -180,6 +180,9 @@ def read_datafile_schema(self,filename): #get magnetization state # TO BE DONE!!! self.lsda = False + if 'T' in self.datafile_xml.findall("input/spin/lsda")[0].text: + #self.lsda = True + raise ValueError('Spin states not yet implemented for data-file-schema.xml') #get cell self.cell = [] @@ -241,6 +244,9 @@ def read_datafile_schema(self,filename): #get fermi self.fermi = float(self.datafile_xml.find("output/band_structure/highestOccupiedLevel").text) + + #get Bravais lattice + self.ibrav = self.datafile_xml.findall("output/atomic_structure").get('bravais_index') return True diff --git a/tutorial/bn/gs_bn.py b/tutorial/bn/gs_bn.py index 0862c1a3..21e0f24b 100644 --- a/tutorial/bn/gs_bn.py +++ b/tutorial/bn/gs_bn.py @@ -202,7 +202,7 @@ def run_bands(nthreads=1): if args.relax: print("running relax:") qe_run = scheduler() - qe_run.add_command("cd relax; %s -inp %s.relax > relax.log"%(pw,prefix)) #relax + qe_run.add_command("cd relax; mpirun -np %d %s -inp %s.relax > relax.log"%(nthreads,pw,prefix)) #relax qe_run.run() update_positions('relax','scf') print("done!") diff --git a/tutorial/si/gs_si.py b/tutorial/si/gs_si.py index cc0f6742..b82c7cc8 100644 --- a/tutorial/si/gs_si.py +++ b/tutorial/si/gs_si.py @@ -22,7 +22,8 @@ [[0.0,0.0,0.0],'$\Gamma$'], [[0.5,0.0,0.0],'$L$']], [20,20,20]) - +# scheduler +scheduler = Scheduler.factory # # Create the input files # @@ -128,11 +129,18 @@ def phonons(): ph['ldisp'] = '.true.' ph['trans'] = '.true.' ph['tr2_ph'] = 1e-12 + ph['epsil'] = '.false.' + ph['qplot'] = '.false' ph['nq1'], ph['nq2'], ph['nq3'] = 2, 2, 2 ph.write('phonons/%s.phonons'%prefix) + md = DynmatIn() + md['asr'] = "'simple'" + md['fildyn'] = "'%s.dyn1'"%prefix + md['filout'] = "'%s.modes'"%prefix + md.write('%s/%s.dynmat'%('phonons',prefix)) + def dispersion(): - scheduler = Scheduler.factory qe_run = scheduler() #q2r @@ -141,7 +149,7 @@ def dispersion(): disp['zasr'] = "'simple'" disp['flfrc'] = "'%s.fc'" % prefix disp.write('phonons/q2r.in') - qe_run.add_command('cd phonon; %s < q2r.in'%q2r) + qe_run.add_command('cd phonons; %s < q2r.in'%q2r) #dynmat dyn = DynmatIn() @@ -181,31 +189,41 @@ def update_positions(pathin,pathout): def run_relax(nthreads=1): print("running relax:") - os.system("cd relax; mpirun -np %d %s -inp %s.relax > relax.log"%(nthreads,pw,prefix)) + qe_run = scheduler() + qe_run.add_command("cd relax; mpirun -np %d %s -inp %s.relax > relax.log"%(nthreads,pw,prefix)) + qe_run.run() update_positions('relax', 'scf') print("done!") def run_scf(nthreads=1): print("running scf:") - os.system("cd scf; mpirun -np %d %s -inp %s.scf > scf.log"%(nthreads,pw,prefix)) + qe_run = scheduler() + qe_run.add_command("cd scf; mpirun -np %d %s -inp %s.scf > scf.log"%(nthreads,pw,prefix)) + qe_run.run() print("done!") def run_nscf(nthreads=1): print("running nscf:") - os.system("cp -r scf/%s.save nscf/"%prefix) - os.system("cd nscf; mpirun -np %d %s -inp %s.nscf > nscf.log"%(nthreads,pw,prefix)) + qe_run = scheduler() + qe_run.add_command("cp -r scf/%s.save nscf/"%prefix) + qe_run.add_command("cd nscf; mpirun -np %d %s -inp %s.nscf > nscf.log"%(nthreads,pw,prefix)) + qe_run.run() print("done!") def run_dg(nthreads=1): - print("running nscf:") - os.system("cp -r scf/%s.save nscf-dg/"%prefix) - os.system("cd nscf-dg; mpirun -np %d %s -inp %s.nscf > nscf.log"%(nthreads,pw,prefix)) + print("running nscf_double:") + qe_run = scheduler() + qe_run.add_command("cp -r scf/%s.save nscf-dg/"%prefix) + qe_run.add_command("cd nscf-dg; mpirun -np %d %s -inp %s.nscf > nscf.log"%(nthreads,pw,prefix)) + qe_run.run() print("done!") def run_bands(nthreads=1): print("running bands:") - os.system("cp -r scf/%s.save bands/"%prefix) - os.system("cd bands; mpirun -np %d %s -inp %s.bands > bands.log"%(nthreads,pw,prefix)) + qe_run = scheduler() + qe_run.add_command("cp -r scf/%s.save bands/"%prefix) + qe_run.add_command("cd bands; mpirun -np %d %s -inp %s.bands > bands.log"%(nthreads,pw,prefix)) + qe_run.run() print("done!") def run_plot(show=True): @@ -215,8 +233,11 @@ def run_plot(show=True): def run_phonon(nthreads=1): print("running phonons:") - os.system("cp -r scf/%s.save phonons/"%prefix) - os.system("cd phonons; mpirun -np %d %s -inp %s.phonons > phonons.log"%(nthreads,ph,prefix)) + qe_run = scheduler() + qe_run.add_command("cp -r scf/%s.save phonons/"%prefix) + qe_run.add_command("cd phonons; mpirun -np %d %s -inp %s.phonons > phonons.log"%(nthreads,ph,prefix)) + qe_run.add_command("dynmat.x < %s.dynmat > dynmat.log"%prefix) #dynmat + qe_run.run() print("done!") if __name__ == "__main__": @@ -240,12 +261,11 @@ def run_phonon(nthreads=1): sys.exit(1) # create input files and folders - + scf() if args.relax: relax() run_relax(nthreads) if args.scf: - scf() run_scf(nthreads) if args.nscf: nscf() From 67d49e02f7d65bd24e8e7a446141f4af3081e230 Mon Sep 17 00:00:00 2001 From: Fulvio PALEARI Date: Thu, 28 Nov 2019 21:47:22 +0100 Subject: [PATCH 052/497] Fixed bugs in tutorial/bn/ip_bn.py --- tutorial/bn/ip_bn.py | 30 ++++++++++++++++++++---------- 1 file changed, 20 insertions(+), 10 deletions(-) diff --git a/tutorial/bn/ip_bn.py b/tutorial/bn/ip_bn.py index c83e1a47..915033ba 100644 --- a/tutorial/bn/ip_bn.py +++ b/tutorial/bn/ip_bn.py @@ -7,6 +7,7 @@ from yambopy import * from qepy import * import argparse +from schedulerpy import * #parse options parser = argparse.ArgumentParser(description='Test the yambopy script.') @@ -21,18 +22,23 @@ yambo = "yambo" folder = 'ip' +scheduler = Scheduler.factory #check if the SAVE folder is present if not os.path.isdir('database/SAVE'): print('preparing yambo database') - os.system('mkdir -p database') - os.system('cd nscf/bn.save; p2y > p2y.log') - os.system('cd nscf/bn.save; yambo > yambo.log') - os.system('mv nscf/bn.save/SAVE database') + p2y_run = scheduler() + p2y_run.add_command('mkdir -p database') + p2y_run.add_command('cd nscf/bn.save; p2y > p2y.log') + p2y_run.add_command('cd nscf/bn.save; yambo > yambo.log') + p2y_run.add_command('mv nscf/bn.save/SAVE database') + p2y_run.run() -if not os.path.isdir(folder): - os.mkdir(folder) - os.system('cp -r database/SAVE %s'%folder) +if not os.path.isdir('%s/SAVE'%folder): + s = scheduler() + s.add_command(folder) + s.add_command('cp -r database/SAVE %s'%folder) + s.run() #initialize the double grid if args.doublegrid: @@ -43,11 +49,13 @@ "../database_double" %""") f.close() - os.system('cd %s; ypp'%folder) + ypp_run = scheduler() + ypp_run.add_command('cd %s; ypp'%folder) + ypp_run.run() if args.calc: #create the yambo input file - y = YamboIn('yambo -o g -V all',folder=folder) + y = YamboIn.from_runlevel('yambo -o g -V all',folder=folder) y['FFTGvecs'] = [30,'Ry'] y['BndsRnXs'] = [1,30] @@ -57,7 +65,9 @@ y.write('%s/yambo_run.in'%folder) print('running yambo') - os.system('cd %s; %s -F yambo_run.in -J yambo'%(folder,yambo)) + yambo_run = scheduler() + yambo_run.add_command('cd %s; %s -F yambo_run.in -J yambo'%(folder,yambo)) + yambo_run.run() if args.plot: #pack in a json file From 1b3120a08009d69df714614d92417a7bf8c0845d Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Thu, 28 Nov 2019 21:50:03 +0000 Subject: [PATCH 053/497] fixes in flow and plot --- tutorial/bn/flow-pw-bn.py | 2 +- tutorial/bn/plot-qp.py | 20 +++++++++++--------- tutorial/bn/plot.py | 19 ------------------- 3 files changed, 12 insertions(+), 29 deletions(-) delete mode 100644 tutorial/bn/plot.py diff --git a/tutorial/bn/flow-pw-bn.py b/tutorial/bn/flow-pw-bn.py index 82ae067d..35dee925 100644 --- a/tutorial/bn/flow-pw-bn.py +++ b/tutorial/bn/flow-pw-bn.py @@ -33,7 +33,7 @@ nscf_kpoints = [12,12,1] ecut = 20 npoints = 10 -pseudo_dir = '../pseudos' +pseudo_dir = '../../pseudos' path_kpoints = Path([ [[0.0, 0.0, 0.0],'G'], [[0.5, 0.0, 0.0],'M'], [[1./3,1./3,0.0],'K'], diff --git a/tutorial/bn/plot-qp.py b/tutorial/bn/plot-qp.py index 587f4cdb..8d6ed4fe 100644 --- a/tutorial/bn/plot-qp.py +++ b/tutorial/bn/plot-qp.py @@ -38,9 +38,10 @@ fig = plt.figure(figsize=(4,5)) ax = fig.add_axes( [ 0.20, 0.20, 0.70, 0.70 ]) -ks_bs_0.plot_ax(ax,legend=True,color_bands='r',c_label='KS') -qp_bs_0.plot_ax(ax,legend=True,color_bands='b',c_label='QP-GW') +ks_bs_0.plot_ax(ax,legend=True,color_bands='r',label='KS') +qp_bs_0.plot_ax(ax,legend=True,color_bands='b',label='QP-GW') +plt.legend() plt.show() # 3. Interpolation of KS and QP eigenvalues @@ -50,9 +51,9 @@ fig = plt.figure(figsize=(4,5)) ax = fig.add_axes( [ 0.20, 0.20, 0.70, 0.70 ]) -ks_bs.plot_ax(ax,legend=True,color_bands='r',c_label='KS') -qp_bs.plot_ax(ax,legend=True,color_bands='b',c_label='QP-GW') - +ks_bs.plot_ax(ax,legend=True,color_bands='r',label='KS') +qp_bs.plot_ax(ax,legend=True,color_bands='b',label='QP-GW') +plt.legend() plt.show() # 4. Comparison of not-interpolaed and interpolated eigenvalues @@ -60,9 +61,10 @@ fig = plt.figure(figsize=(4,5)) ax = fig.add_axes( [ 0.20, 0.20, 0.70, 0.70 ]) -ks_bs_0.plot_ax(ax,legend=True,color_bands='r',c_label='KS') -qp_bs_0.plot_ax(ax,legend=True,color_bands='b',c_label='QP-GW') -ks_bs.plot_ax(ax,legend=True,color_bands='g',c_label='KS') -qp_bs.plot_ax(ax,legend=True,color_bands='k',c_label='QP-GW') +ks_bs_0.plot_ax(ax,legend=True,color_bands='r',label='KS') +qp_bs_0.plot_ax(ax,legend=True,color_bands='b',label='QP-GW') +ks_bs.plot_ax(ax,legend=True,color_bands='g',label='KS') +qp_bs.plot_ax(ax,legend=True,color_bands='k',label='QP-GW') +plt.legend() plt.show() diff --git a/tutorial/bn/plot.py b/tutorial/bn/plot.py deleted file mode 100644 index 335bc88e..00000000 --- a/tutorial/bn/plot.py +++ /dev/null @@ -1,19 +0,0 @@ -from __future__ import print_function, division -from yambopy import * - -pack_files_in_folder('gw_par') - -#plot the results using yambm analyser -ya = YamboAnalyser() -print(ya) -print('plot all qpoints') -ya.plot_gw('qp') -print('plot along a path') -path = [[ 0, 0, 0], - [ 0.5, 0, 0], - [1./3,1./3, 0], - [ 0, 0, 0]] - -ya.plot_gw_path('qp',path) - -print('done!') From 9d6c4e756f1155e331669eb0504bd37f21ac8cf9 Mon Sep 17 00:00:00 2001 From: Fulvio PALEARI Date: Fri, 29 Nov 2019 09:57:06 +0100 Subject: [PATCH 054/497] Small fix of ip_bn.py and clean.sh --- tutorial/bn/clean.sh | 2 +- tutorial/bn/ip_bn.py | 4 ++-- tutorial/mos2/clean.sh | 2 +- tutorial/si/clean.sh | 2 +- 4 files changed, 5 insertions(+), 5 deletions(-) diff --git a/tutorial/bn/clean.sh b/tutorial/bn/clean.sh index bcb20eb9..1ff38b62 100644 --- a/tutorial/bn/clean.sh +++ b/tutorial/bn/clean.sh @@ -1 +1 @@ -rm -rf relax scf nscf database nscf_double phonon database_double ip bands gw gw_conv gw-xi gw-zeros elphon gw_cutoff bse_cutoff bse_cutoff_cut gw_par bse bse_conv bse_par bse_par_bug gw_bse relax.log scf.log nscf.log nscf_double.log yambo_bse.log yambo_gw.log yambo.log p2y.log yambo_par_bse.log jobs.sh *.json bse_run em1s.pdf em1s.dat analyse_gw_conv analyse_bse_conv absorptionspectra.json *.png *.pdf +rm -rf relax scf nscf database nscf_double phonon database_double ip bands gw gw_conv gw-xi gw-zeros elphon gw_cutoff bse_cutoff bse_cutoff_cut gw_par bse bse_conv bse_par bse_par_bug gw_bse relax.log scf.log nscf.log nscf_double.log yambo_bse.log yambo_gw.log yambo.log p2y.log yambo_par_bse.log jobs.sh *.json bse_run em1s.pdf em1s.dat analyse_gw_conv analyse_bse_conv absorptionspectra.json *.png *.pdf l-p2y r_setup run.sh diff --git a/tutorial/bn/ip_bn.py b/tutorial/bn/ip_bn.py index 915033ba..8922a08a 100644 --- a/tutorial/bn/ip_bn.py +++ b/tutorial/bn/ip_bn.py @@ -31,12 +31,12 @@ p2y_run.add_command('mkdir -p database') p2y_run.add_command('cd nscf/bn.save; p2y > p2y.log') p2y_run.add_command('cd nscf/bn.save; yambo > yambo.log') - p2y_run.add_command('mv nscf/bn.save/SAVE database') + p2y_run.add_command('mv SAVE ../../database') p2y_run.run() if not os.path.isdir('%s/SAVE'%folder): s = scheduler() - s.add_command(folder) + s.add_command('mkdir -p %s'%folder) s.add_command('cp -r database/SAVE %s'%folder) s.run() diff --git a/tutorial/mos2/clean.sh b/tutorial/mos2/clean.sh index b6a144c4..09786c93 100644 --- a/tutorial/mos2/clean.sh +++ b/tutorial/mos2/clean.sh @@ -1 +1 @@ -rm -rf bands relax scf nscf database nscf_double database_double gw gw_conv gw_cutoff gw_par bse bse_dbg bse_conv bse_par bse_par_bug gw_bse relax.log scf.log nscf.log nscf_double.log yambo_bse.log yambo_gw.log yambo.log p2y.log yambo_par_bse.log jobs.sh *.json proj.in +rm -rf bands relax scf nscf database nscf_double database_double gw gw_conv gw_cutoff gw_par bse bse_dbg bse_conv bse_par bse_par_bug gw_bse relax.log scf.log nscf.log nscf_double.log yambo_bse.log yambo_gw.log yambo.log p2y.log yambo_par_bse.log jobs.sh *.json proj.in run.sh diff --git a/tutorial/si/clean.sh b/tutorial/si/clean.sh index e9177bfc..cf1b25ee 100644 --- a/tutorial/si/clean.sh +++ b/tutorial/si/clean.sh @@ -1 +1 @@ -rm -rf relax scf nscf bands database gw gw_conv bse bse_conv ip gw_bse relax.log scf.log nscf.log yambo_bse.log yambo_gw.log yambo.log p2y.log rt nscf-dg elphon work elphon.json bands phonons proj.in rt-dg +rm -rf relax scf nscf bands database gw gw_conv bse bse_conv ip gw_bse relax.log scf.log nscf.log yambo_bse.log yambo_gw.log yambo.log p2y.log rt nscf-dg elphon work elphon.json bands phonons proj.in rt-dg run.sh From 515aa45005f8885b53d7a0a50910ad4691d12946 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Fri, 29 Nov 2019 09:15:52 +0000 Subject: [PATCH 055/497] update qp examples --- tutorial/bn/gw_conv_bn.py | 131 +++++++++++++++++++++++++------------- tutorial/bn/plot-qp.py | 16 ++--- 2 files changed, 95 insertions(+), 52 deletions(-) diff --git a/tutorial/bn/gw_conv_bn.py b/tutorial/bn/gw_conv_bn.py index 05c48a06..ab9ccd4c 100644 --- a/tutorial/bn/gw_conv_bn.py +++ b/tutorial/bn/gw_conv_bn.py @@ -11,6 +11,7 @@ from qepy import * from schedulerpy import * import argparse +import matplotlib.pyplot as plt yambo = 'yambo' p2y = 'p2y' @@ -45,7 +46,7 @@ def gw_convergence(): shell.run() shell.clean() - y = YamboIn('%s -p p -g n -V all'%yambo,folder='gw_conv') + y = YamboIn.from_runlevel('%s -p p -g n -V all'%yambo,folder='gw_conv') k_f = y['QPkrange'][0][1] # Read the last k-points in the uniform k-grid y['BndsRnXp'] = [[1,10],''] # Screening. Number of bands @@ -69,16 +70,11 @@ def run(filename): shell.run() shell.clean() - y.optimize(conv,run=run,ref_run=False) + y.optimize(conv,folder='gw_conv',run=run,ref_run=False) def plot_convergence(): - #y = YamboIn('%s -d -g n -V all'%yambo,folder='gw_conv') - #y = YamboIn('%s -d -g n -V all'%yambo) - y = YamboIn.from_file(folder='gw_conv') - - k_f = y['QPkrange'][0][1] # Read last k-points in the uniform k-grid - print (k_f) #pack the files in .json files - pack_files_in_folder('gw_conv') + y = YamboIn.from_runlevel('%s -p p -g n -V all'%yambo,folder='gw_conv') + k_f = y['QPkrange'][0][1] # Read the last k-points in the uniform k-grid print('Select the converged value for each variable') shell = bash() @@ -99,7 +95,7 @@ def gw(): shell.clean() # GW calculation. PPA Screening. Newton method - y = YamboIn('%s -p p -g n -V all'%yambo,folder='gw') + y = YamboIn.from_runlevel('%s -p p -g n -V all'%yambo,folder='gw') y['EXXRLvcs'] = [80,'Ry'] # Self-energy. Exchange y['BndsRnXp'] = [1,25] # Screening. Number of bands @@ -121,18 +117,29 @@ def gw(): shell.clean() def plot_gw(): - #pack the files in .json files - print('plot all qpoints') - pack_files_in_folder('gw') - ya = YamboAnalyser('gw') - ya.plot_gw('qp',('lda','gw')) - #plot the results using yambm analyser - print('plot along a path') - path = [[[0, 0, 0],'$\Gamma$'], - [[0.5, 0, 0],'M'], - [[0.3333,0.3333, 0.0],'K'], - [[0.0, 0.0, 0.0],'$\Gamma$']] - ya.plot_gw_path(path,'qp',('lda','gw')) + + # Define path in reduced coordinates using Class Path + npoints = 10 + path = Path([ [[ 0.0, 0.0, 0.0],'$\Gamma$'], + [[ 0.5, 0.0, 0.0],'M'], + [[1./3.,1./3., 0.0],'K'], + [[ 0.0, 0.0, 0.0],'$\Gamma$']], [int(npoints*2),int(npoints),int(sqrt(5)*npoints)] ) + + # Read Lattice information from SAVE + lat = YamboSaveDB.from_db_file(folder='gw/SAVE',filename='ns.db1') + # Read QP database + y = YamboQPDB.from_db(filename='ndb.QP',folder='gw/gw') + + # 2. Plot of KS and QP eigenvalues NOT interpolated along the path + ks_bs_0, qp_bs_0 = y.get_bs_path(lat,path) + + fig = plt.figure(figsize=(4,5)) + ax = fig.add_axes( [ 0.20, 0.20, 0.70, 0.70 ]) + + ks_bs_0.plot_ax(ax,legend=True,color_bands='r',label='KS') + qp_bs_0.plot_ax(ax,legend=True,color_bands='b',label='QP-GW') + + plt.show() def xi(): #create the folder to run the calculation @@ -144,7 +151,7 @@ def xi(): shell.clean() print ("Running COHSEX in folder 'gw-xi/coh'") - cohsex = YamboIn('%s -p c -g n -V all'%yambo,folder='gw-xi') + cohsex = YamboIn.from_runlevel('%s -p c -g n -V all'%yambo,folder='gw-xi') cohsex['EXXRLvcs'] = [80,'Ry'] # Self-energy. Exchange cohsex['BndsRnXs'] = [1,25] # Screening. Number of bands cohsex['NGsBlkXs'] = [3,'Ry'] # Cutoff Screening @@ -159,7 +166,7 @@ def xi(): shell.clean() print ("Running COHSEX in folder 'gw-xi/pp'") - ppa = YamboIn('%s -p p -g n -V all'%yambo,folder='gw-xi') + ppa = YamboIn.from_runlevel('%s -p p -g n -V all'%yambo,folder='gw-xi') ppa['EXXRLvcs'] = [80,'Ry'] # Self-energy. Exchange ppa['BndsRnXp'] = [1,25] # Screening. Number of bands ppa['NGsBlkXp'] = [3,'Ry'] # Cutoff Screening @@ -174,7 +181,7 @@ def xi(): shell.clean() print ("Running Real Axis in folder 'gw-xi/ra'") - ra = YamboIn('%s -d -g n -V all'%yambo,folder='gw-xi') + ra = YamboIn.from_runlevel('%s -d -g n -V all'%yambo,folder='gw-xi') ra['EXXRLvcs'] = [80,'Ry'] # Self-energy. Exchange ra['BndsRnXd'] = [1,25] # Screening. Number of bands ra['NGsBlkXd'] = [3,'Ry'] # Cutoff Screening @@ -189,15 +196,34 @@ def xi(): shell.clean() def plot_xi(): - #pack the files in .json files - pack_files_in_folder('gw-xi') - ya = YamboAnalyser('gw-xi') - print('Plot Band structure for COHSEX, PPA and RA') - path = [[[0, 0, 0],'$\Gamma$'], - [[0.5, 0, 0],'M'], - [[0.3333,0.3333, 0.0],'K'], - [[0.0, 0.0, 0.0],'$\Gamma$']] - ya.plot_gw_path(path,'qp',path,('lda','gw')) + + # Define path in reduced coordinates using Class Path + npoints = 10 + path = Path([ [[ 0.0, 0.0, 0.0],'$\Gamma$'], + [[ 0.5, 0.0, 0.0],'M'], + [[1./3.,1./3., 0.0],'K'], + [[ 0.0, 0.0, 0.0],'$\Gamma$']], [int(npoints*2),int(npoints),int(sqrt(5)*npoints)] ) + + # Read Lattice information from SAVE + lat = YamboSaveDB.from_db_file(folder='gw-xi/SAVE',filename='ns.db1') + # Read QP database + y1 = YamboQPDB.from_db(filename='ndb.QP',folder='gw-xi/coh') + y2 = YamboQPDB.from_db(filename='ndb.QP',folder='gw-xi/pp') + y3 = YamboQPDB.from_db(filename='ndb.QP',folder='gw-xi/ra') + + # 2. Plot of KS and QP eigenvalues NOT interpolated along the path + ks_bs_1, qp_bs_1 = y1.get_bs_path(lat,path) + ks_bs_2, qp_bs_2 = y2.get_bs_path(lat,path) + ks_bs_3, qp_bs_3 = y3.get_bs_path(lat,path) + + fig = plt.figure(figsize=(4,5)) + ax = fig.add_axes( [ 0.20, 0.20, 0.70, 0.70 ]) + + qp_bs_1.plot_ax(ax,legend=True,color_bands='r',label='QP-GW-COH') + qp_bs_2.plot_ax(ax,legend=True,color_bands='b',label='QP-GW-PP') + qp_bs_3.plot_ax(ax,legend=True,color_bands='g',label='QP-GW-RA') + + plt.show() def dyson_eq(): #create the folder to run the calculation @@ -209,7 +235,7 @@ def dyson_eq(): shell.run() shell.clean() - dyson = YamboIn('%s -p p -g n -V all'%yambo,folder=folder_dyson) + dyson = YamboIn.from_runlevel('%s -p p -g n -V all'%yambo,folder=folder_dyson) dyson['EXXRLvcs'] = [80,'Ry'] # Self-energy. Exchange dyson['BndsRnXp'] = [1,25] # Screening. Number of bands @@ -232,15 +258,32 @@ def dyson_eq(): shell.clean() def plot_dyson(): - #pack the files in .json files - pack_files_in_folder('gw-zeros') - ya = YamboAnalyser('gw-zeros') - print('plot kpoints for Newton and secant solver') - path = [[[0, 0, 0],'$\Gamma$'], - [[0.5, 0, 0],'M'], - [[0.3333,0.3333, 0.0],'K'], - [[0.0, 0.0, 0.0],'$\Gamma$']] - ya.plot_gw_path(path,'qp',path,('lda','gw')) + + # Define path in reduced coordinates using Class Path + npoints = 10 + path = Path([ [[ 0.0, 0.0, 0.0],'$\Gamma$'], + [[ 0.5, 0.0, 0.0],'M'], + [[1./3.,1./3., 0.0],'K'], + [[ 0.0, 0.0, 0.0],'$\Gamma$']], [int(npoints*2),int(npoints),int(sqrt(5)*npoints)] ) + + # Read Lattice information from SAVE + lat = YamboSaveDB.from_db_file(folder='gw-zeros/SAVE',filename='ns.db1') + # Read QP database + y1 = YamboQPDB.from_db(filename='ndb.QP',folder='gw-zeros/newton') + y2 = YamboQPDB.from_db(filename='ndb.QP',folder='gw-zeros/secant') + + # 2. Plot of KS and QP eigenvalues NOT interpolated along the path + ks_bs_1, qp_bs_1 = y1.get_bs_path(lat,path) + ks_bs_2, qp_bs_2 = y2.get_bs_path(lat,path) + + fig = plt.figure(figsize=(4,5)) + ax = fig.add_axes( [ 0.20, 0.20, 0.70, 0.70 ]) + + qp_bs_1.plot_ax(ax,legend=True,color_bands='r',label='QP-GW-Newton') + qp_bs_2.plot_ax(ax,legend=True,color_bands='b',label='QP-GW-Secant') + + plt.show() + if __name__ == "__main__": #parse options diff --git a/tutorial/bn/plot-qp.py b/tutorial/bn/plot-qp.py index 587f4cdb..145d8b0c 100644 --- a/tutorial/bn/plot-qp.py +++ b/tutorial/bn/plot-qp.py @@ -38,8 +38,8 @@ fig = plt.figure(figsize=(4,5)) ax = fig.add_axes( [ 0.20, 0.20, 0.70, 0.70 ]) -ks_bs_0.plot_ax(ax,legend=True,color_bands='r',c_label='KS') -qp_bs_0.plot_ax(ax,legend=True,color_bands='b',c_label='QP-GW') +ks_bs_0.plot_ax(ax,legend=True,color_bands='r',label='KS') +qp_bs_0.plot_ax(ax,legend=True,color_bands='b',label='QP-GW') plt.show() @@ -50,8 +50,8 @@ fig = plt.figure(figsize=(4,5)) ax = fig.add_axes( [ 0.20, 0.20, 0.70, 0.70 ]) -ks_bs.plot_ax(ax,legend=True,color_bands='r',c_label='KS') -qp_bs.plot_ax(ax,legend=True,color_bands='b',c_label='QP-GW') +ks_bs.plot_ax(ax,legend=True,color_bands='r',label='KS') +qp_bs.plot_ax(ax,legend=True,color_bands='b',label='QP-GW') plt.show() @@ -60,9 +60,9 @@ fig = plt.figure(figsize=(4,5)) ax = fig.add_axes( [ 0.20, 0.20, 0.70, 0.70 ]) -ks_bs_0.plot_ax(ax,legend=True,color_bands='r',c_label='KS') -qp_bs_0.plot_ax(ax,legend=True,color_bands='b',c_label='QP-GW') -ks_bs.plot_ax(ax,legend=True,color_bands='g',c_label='KS') -qp_bs.plot_ax(ax,legend=True,color_bands='k',c_label='QP-GW') +ks_bs_0.plot_ax(ax,legend=True,color_bands='r',label='KS') +qp_bs_0.plot_ax(ax,legend=True,color_bands='b',label='QP-GW') +ks_bs.plot_ax(ax,legend=True,color_bands='g',label='KS') +qp_bs.plot_ax(ax,legend=True,color_bands='k',label='QP-GW') plt.show() From a95a2e261d6ecb1025e7bdae897192a77f1253ba Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Fri, 29 Nov 2019 11:07:11 +0000 Subject: [PATCH 056/497] plot bse example --- tutorial/bn/bse_bn.py | 93 ++++++++++++++++++++++++++++--------------- 1 file changed, 61 insertions(+), 32 deletions(-) diff --git a/tutorial/bn/bse_bn.py b/tutorial/bn/bse_bn.py index 94f3b451..23ef4957 100644 --- a/tutorial/bn/bse_bn.py +++ b/tutorial/bn/bse_bn.py @@ -9,14 +9,15 @@ from qepy import * from schedulerpy import * import argparse +import matplotlib.pyplot as plt prefix = 'bn' -folder = 'bse' +folder = 'bse_calc' yambo = "yambo" p2y = "p2y" ypp = "ypp" layer_separation = 12 -scheduler = Scheduler.factory +bash = Scheduler.factory def create_save(doublegrid=False): #check if the nscf cycle is present @@ -29,19 +30,12 @@ def create_save(doublegrid=False): #check if the SAVE folder is present if not os.path.isdir('database'): print('preparing yambo database') - shell = scheduler() - shell.add_command('pushd nscf/%s.save; %s; %s'%(prefix,p2y,yambo)) - shell.add_command('popd') + shell = bash() shell.add_command('mkdir -p database') - shell.add_command('mv nscf/%s.save/SAVE database'%prefix) - shell.run() - - #create the folder to run the calculation - if not os.path.isdir(folder): - shell = scheduler() - shell.add_command('mkdir -p %s'%folder) - shell.add_command('cp -r database/SAVE %s/'%folder) + shell.add_command('cd nscf/%s.save; %s; %s'%(prefix, p2y, yambo)) + shell.add_command('mv SAVE ../../database/') shell.run() + shell.clean() #check if the SAVE folder is present if doublegrid: @@ -74,8 +68,16 @@ def create_save(doublegrid=False): shell.run() def run(nthreads=1,cut=False): + #create the folder to run the calculation + if not os.path.isdir('bse_calc'): + shell = bash() + shell.add_command('mkdir -p bse_calc') + shell.add_command('cp -r database/SAVE bse_calc/') + shell.run() + shell.clean() + #create the yambo input file - y = YamboIn('%s -r -b -o b -k sex -y d -V all'%yambo,folder='bse') + y = YamboIn.from_runlevel('%s -r -b -o b -k sex -y d -V all'%yambo,folder='bse_calc') if cut: y['CUTGeo'] = 'box z' @@ -94,47 +96,74 @@ def run(nthreads=1,cut=False): y['X_all_q_ROLEs'] = "q" y['X_all_q_CPUs'] = "%d"%nthreads - y.write('bse/yambo_run.in') + y.write('bse_calc/yambo_run.in') print('running yambo') - shell = scheduler() + shell = bash() if nthreads <= 1: - shell.add_command('cd bse; %s -F yambo_run.in -J yambo'%yambo) + shell.add_command('cd bse_calc; %s -F yambo_run.in -J yambo'%yambo) else: - shell.add_command('cd bse; mpirun -np %d %s -F yambo_run.in -J yambo'%(nthreads,yambo)) + shell.add_command('cd bse_calc; mpirun -np %d %s -F yambo_run.in -J yambo'%(nthreads,yambo)) shell.run() def analyse(dry=False): + + + # Option read Haydock calculation + + y = YamboOut('bse_calc',save_folder='bse_calc/SAVE') + + energy = y.files['o-yambo.eps_q1_diago_bse']['E/ev[1]'] + im_eps = y.files['o-yambo.eps_q1_diago_bse']['EPS-Im[2]'] + + plt.plot(energy,im_eps) + plt.show() + + # SAVE database + #save = YamboSaveDB.from_db_file(folder='bse_calc/SAVE') + + # Lattice information + #lat = YamboLatticeDB.from_db_file(filename='bse_calc/SAVE/ns.db1') + + # Exciton database read from db file + #yexc = YamboExcitonDB(lat) + + + #print(yexc) + #exit() #pack in a json file - y = YamboOut('bse') - y.pack() + #y = YamboOut('bse_calc',save_folder='bse_calc/SAVE') + #y.pack() #get the absorption spectra #'yambo' -> was the jobstring '-J' used when running yambo #'bse' -> folder where the job was run - a = YamboBSEAbsorptionSpectra('yambo',path='bse') + #a = YamboBSEAbsorptionSpectra('yambo',path='bse_calc') + + #print(str(a)) + # Here we choose which excitons to read # min_intensity -> choose the excitons that have at least this intensity # max_energy -> choose excitons with energy lower than this # Degen_Step -> take only excitons that have energies more different than Degen_Step - excitons = a.get_excitons(min_intensity=0.001,max_energy=8.0,Degen_Step=0.01) - print( "nexcitons: %d"%len(excitons) ) - print( "excitons:" ) - print( " Energy Intensity Index") - for exciton in excitons: - print( "%8.4lf %8.4lf %5d"%tuple(exciton) ) - - if dry: + #excitons = a.get_excitons(min_intensity=0.001,max_energy=8.0,eps=0.0001) + #print( "nexcitons: %d"%len(excitons) ) + #print( "excitons:" ) + #print( " Energy Intensity Index") + #for exciton in excitons: + # print( "%8.4lf %8.4lf %5d"%tuple(exciton) ) + + #if dry: # read the wavefunctions # Cells=[13,13,1] #number of cell repetitions # Hole=[0,0,6+.5] #position of the hole in cartesian coordinates (Bohr units) # FFTGvecs=10 #number of FFT vecs to use, larger makes the # #image smoother, but takes more time to plot - a.get_wavefunctions(Degen_Step=0.01,repx=list(range(-1,2)),repy=list(range(-1,2)),repz=list(range(1)), - Cells=[13,13,1],Hole=[0,0,6+.5], FFTGvecs=10,wf=True) + # a.get_wavefunctions(Degen_Step=0.01,repx=list(range(-1,2)),repy=list(range(-1,2)),repz=list(range(1)), + #Cells=[13,13,1],Hole=[0,0,6+.5], FFTGvecs=10,wf=True) - a.write_json() + #a.write_json() if __name__ == "__main__": From 569bcb17c3835029d8b43f96e833ab5d3bc89a06 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Fri, 29 Nov 2019 14:50:06 +0000 Subject: [PATCH 057/497] some fixing of bse script --- .travis.yml | 1 + tutorial/bn/bse_conv_bn.py | 5 +++-- 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/.travis.yml b/.travis.yml index 15702dc3..1307594d 100644 --- a/.travis.yml +++ b/.travis.yml @@ -42,3 +42,4 @@ branches: - master - travis - devel-alejandro + - master-whypy diff --git a/tutorial/bn/bse_conv_bn.py b/tutorial/bn/bse_conv_bn.py index 76a1bcfb..de1af732 100644 --- a/tutorial/bn/bse_conv_bn.py +++ b/tutorial/bn/bse_conv_bn.py @@ -10,6 +10,7 @@ from schedulerpy import * import argparse import shutil +import matplotlib.pyplot as plt yambo = "yambo" p2y = "p2y" @@ -47,7 +48,7 @@ def bse_convergence(what='dielectric',threads=1,nohup=False): else: nohup = '' #create the yambo input file - y = YamboIn('%s -b -o b -k sex -y d -V all'%yambo,folder=folder) + y = YamboIn.from_runlevel('%s -b -o b -k sex -y d -V all'%yambo,folder=folder) #default variables y['BSEBands'] = [4,5] @@ -93,7 +94,7 @@ def run(filename): if not os.path.isfile("%s/%s/done"%(folder,path)): shell.run() - y.optimize(conv,run=run) + y.optimize(conv,folder='bse_conv',run=run,ref_run=False) def analyse(): #pack the files in .json files From 3c52f7c003268e5298e7501f2812779cc9c97b89 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Fri, 29 Nov 2019 17:05:29 +0000 Subject: [PATCH 058/497] updating si tutorial --- tutorial/si/bse_si.py | 2 +- tutorial/si/gw_si.py | 17 ++++++++--------- 2 files changed, 9 insertions(+), 10 deletions(-) diff --git a/tutorial/si/bse_si.py b/tutorial/si/bse_si.py index 7cbc4393..34efa7e4 100644 --- a/tutorial/si/bse_si.py +++ b/tutorial/si/bse_si.py @@ -30,7 +30,7 @@ os.system('cp -r database/SAVE bse') #create the yambo input file -y = YamboIn('yambo -r -b -o b -k sex -y d -V all',folder='bse') +y = YamboIn.from_runlevel('yambo -r -b -o b -k sex -y d -V all',folder='bse') y['FFTGvecs'] = [5,'Ha'] y['BSENGexx'] = [5,'Ha'] diff --git a/tutorial/si/gw_si.py b/tutorial/si/gw_si.py index 9a0e5947..1adda24a 100644 --- a/tutorial/si/gw_si.py +++ b/tutorial/si/gw_si.py @@ -25,20 +25,19 @@ os.system('cd nscf/si.save; yambo') os.system('mv nscf/si.save/SAVE database') -if not os.path.isdir('gw'): - os.mkdir('gw') - os.system('cp -r database/SAVE gw') +if not os.path.isdir('gw_calc'): + os.mkdir('gw_calc') + os.system('cp -r database/SAVE gw_calc') #create the yambo input file -y = YamboIn('%s -p p -g n -V all'%yambo,folder='gw') +y = YamboIn.from_runlevel('%s -p p -g n'%yambo,folder='gw_calc') QPKrange,_ = y['QPkrange'] y['QPkrange'] = [QPKrange[:2]+[4,5],''] -y['FFTGvecs'] = [20,'Ry'] -y['NGsBlkXp'] = [1,'Ry'] +y['FFTGvecs'] = [2000,'RL'] +y['NGsBlkXp'] = [10,'RL'] y['BndsRnXp'] = [1,20] y['GbndRnge'] = [1,20] -y.arguments.append('WFbuffIO') -y.write('gw/yambo_run.in') +y.write('gw_calc/yambo_run.in') print('running yambo') -os.system('cd gw; %s -F yambo_run.in -J yambo'%yambo) +os.system('cd gw_calc; %s -F yambo_run.in -J yambo'%yambo) From b6649814e84a72af660bc98d192fac8442961555 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Fri, 29 Nov 2019 23:56:20 +0000 Subject: [PATCH 059/497] bse si --- tutorial/si/bse_conv_si.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tutorial/si/bse_conv_si.py b/tutorial/si/bse_conv_si.py index 2c43c69f..a6335039 100644 --- a/tutorial/si/bse_conv_si.py +++ b/tutorial/si/bse_conv_si.py @@ -30,7 +30,7 @@ os.system('cp -r database/SAVE bse_conv') #create the yambo input file -y = YamboIn('yambo -b -o b -k sex -y d -V all',folder='bse_conv') +y = YamboIn.from_runlevel('yambo -b -o b -k sex -y d -V all',folder='bse_conv') #list of variables to optimize and the values they might take conv = { 'FFTGvecs': [[10,15,20],'Ry'], From aab2251024ec0336ebda8dce9286e55f1d5e8759 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Sat, 30 Nov 2019 23:45:32 +0000 Subject: [PATCH 060/497] updating si --- tutorial/si/bse_conv_si.py | 6 +++--- tutorial/si/clean.sh | 2 +- tutorial/si/gkkp_si.py | 4 ++-- tutorial/si/gw_conv_si.py | 8 ++++---- tutorial/si/map-symm.py | 4 ++-- 5 files changed, 12 insertions(+), 12 deletions(-) diff --git a/tutorial/si/bse_conv_si.py b/tutorial/si/bse_conv_si.py index a6335039..b050af1a 100644 --- a/tutorial/si/bse_conv_si.py +++ b/tutorial/si/bse_conv_si.py @@ -43,7 +43,7 @@ def run(filename): print(filename, folder) os.system('cd bse_conv; yambo -F %s -J %s -C %s 2> %s.log'%(filename,folder,folder,folder)) -y.optimize(conv,run=run) +y.optimize(conv,folder='bse_conv',run=run) #pack the files in .json files pack_files_in_folder('bse_conv') @@ -51,5 +51,5 @@ def run(filename): #plot the results using yambmo analyser y = YamboAnalyser('bse_conv') print(y) -y.plot_bse('eps') -print('done!') +#y.plot_bse('eps') +#print('done!') diff --git a/tutorial/si/clean.sh b/tutorial/si/clean.sh index cf1b25ee..f35d15e9 100644 --- a/tutorial/si/clean.sh +++ b/tutorial/si/clean.sh @@ -1 +1 @@ -rm -rf relax scf nscf bands database gw gw_conv bse bse_conv ip gw_bse relax.log scf.log nscf.log yambo_bse.log yambo_gw.log yambo.log p2y.log rt nscf-dg elphon work elphon.json bands phonons proj.in rt-dg run.sh +rm -rf relax scf nscf bands database gw gw_conv bse bse_conv ip gw_bse relax.log scf.log nscf.log yambo_bse.log yambo_gw.log yambo.log p2y.log rt nscf-dg elphon work elphon.json bands phonons proj.in rt-dg run.sh nscf_flow bse_flow relax_flow bands_flow diff --git a/tutorial/si/gkkp_si.py b/tutorial/si/gkkp_si.py index 1d7cd890..82e7460e 100644 --- a/tutorial/si/gkkp_si.py +++ b/tutorial/si/gkkp_si.py @@ -63,12 +63,12 @@ os.system('cd nscf/si.save; p2y -O ../../%s/ELPH'%folder) os.system('cp %s/elph_dir/* %s/ELPH'%(folder,folder)) # 2. Setup yambo -y = YamboIn('yambo_rt -i -V all -Q',folder='%s/ELPH'%folder) +y = YamboIn.from_runlevel('yambo_rt -i -V all -Q',folder='%s/ELPH'%folder) y.arguments.append('BSEscatt') y.write('%s/ELPH/yambo.in'%folder) os.system('cd %s/ELPH ; yambo_rt -F yambo.in'%folder) # 3. Expansion gkkp matrix elements -yp = YamboIn('ypp_ph -g',folder='%s/ELPH'%folder,filename='ypp.in') +yp = YamboIn.from_runlevel('ypp_ph -g',folder='%s/ELPH'%folder,filename='ypp.in') yp.arguments.append('GkkpExpand') yp.write('%s/ELPH/ypp.in'%folder) os.system('cd %s/ELPH ; ypp_ph -F ypp.in'%folder) diff --git a/tutorial/si/gw_conv_si.py b/tutorial/si/gw_conv_si.py index 4c51c0de..779cf037 100644 --- a/tutorial/si/gw_conv_si.py +++ b/tutorial/si/gw_conv_si.py @@ -37,7 +37,7 @@ def gw_convergence(): os.system('cp -r database/SAVE gw_conv') #create the yambo input file - y = YamboIn('%s -p p -g n -V all'%yambo,folder='gw_conv') + y = YamboIn.from_runlevel('%s -p p -g n -V all'%yambo,folder='gw_conv') y['GbndRnge'] = [[1,15],''] y['QPkrange'][0][2:4] = [2,6] conv = { 'FFTGvecs': [[5,10,15],'Ry'], @@ -50,17 +50,17 @@ def run(filename): print(filename,folder) os.system('cd gw_conv; %s -F %s -J %s -C %s 2> %s.log'%(yambo,filename,folder,folder,folder)) - y.optimize(conv,run=run) + y.optimize(conv,folder='gw_conv',run=run) def plot_convergence(show=True): #pack the files in .json files - pack_files_in_folder('gw_conv') +# pack_files_in_folder('gw_conv') #plot the results using yambm analyser ya = YamboAnalyser('gw_conv') print(ya) print('plot all qpoints') - ya.plot_gw(show=show) + #ya.plot_gw(show=show) print('plot along a path') path = Path([ [[1.0,1.0,1.0],'G'], diff --git a/tutorial/si/map-symm.py b/tutorial/si/map-symm.py index ad921c40..3c83a55e 100644 --- a/tutorial/si/map-symm.py +++ b/tutorial/si/map-symm.py @@ -8,7 +8,7 @@ # properly. Before using this scripts compulsively is recommended # to understand the different run levels. # -# This script map a fine grid to a coarse grid +# This script map a dense grid to a coarse grid # ############################################################################## #from __future__ import print_function @@ -35,7 +35,7 @@ folder_out = args.output folder_dg = args.folder_dg -sym = YamboIn('ypp_rt -m',folder=folder_out,filename='ypp.in') +sym = YamboIn.from_runlevel('ypp_rt -m',folder=folder_out,filename='ypp.in') sym['DbGd_DB1_paths']= [ ["'../%s'" % folder_in], '' ] sym.arguments.append('noBZExpand') sym.write('%s/map-dg.in' % (folder_out)) From 4167ddd3021a0cc372ffeb89efcbd33060527aba Mon Sep 17 00:00:00 2001 From: Fulvio PALEARI Date: Tue, 3 Dec 2019 11:33:38 +0100 Subject: [PATCH 061/497] Started branch to develop yambo-style modularity for whypy --- whypy/README.md | 3 +++ 1 file changed, 3 insertions(+) create mode 100644 whypy/README.md diff --git a/whypy/README.md b/whypy/README.md new file mode 100644 index 00000000..a1be5488 --- /dev/null +++ b/whypy/README.md @@ -0,0 +1,3 @@ +Development plan: + +Switch to a new structure in which objects are exposed (in the style of the yambo code), with separation of io, plot, data, etc from the individual classes. Objects could be scf/, nscf/, phonons/, bse/, screening/, gw/, etc. Distinction between QE and Yambo is hidden in io and data. From 43d667fdf1ebc0ead19fb1e7867240d609fb0eb9 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Tue, 3 Dec 2019 18:06:13 +0100 Subject: [PATCH 062/497] Added support for symlinks when looking for SAVE folders. --- tutorial/bn/gw_bn.py | 5 +++-- tutorial/bn/ip_bn.py | 6 +++--- yambopy/io/inputfile.py | 13 +++++++++---- 3 files changed, 15 insertions(+), 9 deletions(-) diff --git a/tutorial/bn/gw_bn.py b/tutorial/bn/gw_bn.py index 38e015d9..9c91ee7d 100644 --- a/tutorial/bn/gw_bn.py +++ b/tutorial/bn/gw_bn.py @@ -5,6 +5,7 @@ from __future__ import print_function from yambopy import * from qepy import * +from schedulerpy import * #USE SCHEDULERPY INSTEAD OF OS yambo = 'yambo' @@ -16,7 +17,7 @@ print('nscf calculation found!') else: print('nscf calculation not found!') - exit() + exit() #check if the SAVE folder is present if not os.path.isdir('database/SAVE'): @@ -30,7 +31,7 @@ os.system('cp -r database/SAVE gw') #create the yambo input file -y = YamboIn('%s -d -g n -V all'%yambo,folder='gw') +y = YamboIn.from_runlevel('%s -d -g n -V all'%yambo,folder='gw') QPKrange,_ = y['QPkrange'] y['QPkrange'] = [QPKrange[:2]+[4,5],''] y['FFTGvecs'] = [30,'Ry'] diff --git a/tutorial/bn/ip_bn.py b/tutorial/bn/ip_bn.py index 8922a08a..4e56c4cf 100644 --- a/tutorial/bn/ip_bn.py +++ b/tutorial/bn/ip_bn.py @@ -34,10 +34,10 @@ p2y_run.add_command('mv SAVE ../../database') p2y_run.run() -if not os.path.isdir('%s/SAVE'%folder): +if not os.path.islink('%s/SAVE'%folder): s = scheduler() s.add_command('mkdir -p %s'%folder) - s.add_command('cp -r database/SAVE %s'%folder) + s.add_command('cd %s; ln -s ../database/SAVE .'%folder) s.run() #initialize the double grid @@ -61,7 +61,7 @@ y['BndsRnXs'] = [1,30] y['QpntsRXd'] = [[1,1],''] y['ETStpsXd'] = 500 - + y.write('%s/yambo_run.in'%folder) print('running yambo') diff --git a/yambopy/io/inputfile.py b/yambopy/io/inputfile.py index 7cf25e06..57d29922 100644 --- a/yambopy/io/inputfile.py +++ b/yambopy/io/inputfile.py @@ -10,6 +10,11 @@ from yambopy import yambopyenv from yambopy.tools.duck import isstring +def issave(path): + """ Check if yambo SAVE folder is present either as directory or as symlink """ + if os.path.isdir(path) or os.path.islink(path): return True + else: return False + class YamboIn(object): """ Class to read, write, create and manipulate yambo input files with python. @@ -90,19 +95,19 @@ def from_file(cls,filename='yambo.in',folder='.'): def from_runlevel(cls,runlevel,executable=yambopyenv.YAMBO,folder='.',filename='yambo.in'): """ Create an input file from the runlevel. - Will execute yambo in the folder with the runlevel arguments, + Will execute yambo in the folder with the runlevel arguments, read the file and return an instance of this class """ workdir = os.getcwd() #check if there exists a SAVE folder save_path = os.path.join(folder,'SAVE') - if not os.path.isdir(save_path): raise ValueError('SAVE folder not found in %s'%save_path) - + if not issave(save_path): raise ValueError('SAVE folder not found in %s'%save_path) + #run yambo os.chdir(folder) if os.path.isfile(filename): os.remove(filename) - if '-Q' not in runlevel: runlevel += ' -Q' + if '-Q' not in runlevel: runlevel += ' -Q' command = "%s %s"%(executable,runlevel) yambo = Popen(command, stdout=PIPE, stderr=PIPE, stdin=PIPE, shell=True) yambo.wait() From 377312441729719dfa511510551aaa217505cde1 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Wed, 11 Dec 2019 16:08:26 +0100 Subject: [PATCH 063/497] Saving data in order to checkout --- schedulerpy/scheduler.py | 4 +- tutorial/bn/clean.sh | 2 +- tutorial/bn/gw_bn.py | 27 ++++--- tutorial/bn/gw_pp_bn.py | 158 +++++++++++++++++++++------------------ tutorial/bn/ip_bn.py | 4 +- yambopy/analyse.py | 4 +- 6 files changed, 109 insertions(+), 90 deletions(-) diff --git a/schedulerpy/scheduler.py b/schedulerpy/scheduler.py index 7d2bf4a7..27f7c4a2 100644 --- a/schedulerpy/scheduler.py +++ b/schedulerpy/scheduler.py @@ -68,7 +68,7 @@ def __init__(self, name=None, nodes=None, cores=None, cpus_per_task=None, wallti @classmethod def factory(cls,scheduler=None,cores=None,nodes=None,walltime="1:00:00",**kwargs): """ - Initialize a schduler instance. + Initialize a scheduler instance. Default arguments: cores - Number of cores to use @@ -199,7 +199,7 @@ def get_arg(self,argument,default=None): return: None - if the variable does not exist - value - if the variable existe return the value of the variable + value - if the variable exists return the value of the variable """ if argument in self.kwargs: arg = self.kwargs[argument] diff --git a/tutorial/bn/clean.sh b/tutorial/bn/clean.sh index 1ff38b62..65157669 100644 --- a/tutorial/bn/clean.sh +++ b/tutorial/bn/clean.sh @@ -1 +1 @@ -rm -rf relax scf nscf database nscf_double phonon database_double ip bands gw gw_conv gw-xi gw-zeros elphon gw_cutoff bse_cutoff bse_cutoff_cut gw_par bse bse_conv bse_par bse_par_bug gw_bse relax.log scf.log nscf.log nscf_double.log yambo_bse.log yambo_gw.log yambo.log p2y.log yambo_par_bse.log jobs.sh *.json bse_run em1s.pdf em1s.dat analyse_gw_conv analyse_bse_conv absorptionspectra.json *.png *.pdf l-p2y r_setup run.sh +rm -rf relax scf nscf database nscf_double phonon database_double ip bands gw gw_conv gw-xi gw-zeros elphon gw_cutoff bse_cutoff bse_cutoff_cut gw_par bse bse_conv bse_par bse_par_bug gw_bse relax.log scf.log nscf.log nscf_double.log yambo_bse.log yambo_gw.log yambo.log p2y.log yambo_par_bse.log *.json bse_run em1s.pdf em1s.dat analyse_gw_conv analyse_bse_conv absorptionspectra.json *.png *.pdf l-p2y r_setup run.sh gw_pp_par diff --git a/tutorial/bn/gw_bn.py b/tutorial/bn/gw_bn.py index 9c91ee7d..85f11743 100644 --- a/tutorial/bn/gw_bn.py +++ b/tutorial/bn/gw_bn.py @@ -5,12 +5,10 @@ from __future__ import print_function from yambopy import * from qepy import * -from schedulerpy import * #USE SCHEDULERPY INSTEAD OF OS +from schedulerpy import * yambo = 'yambo' - -if not os.path.isdir('database'): - os.mkdir('database') +scheduler = Scheduler.factory #check if the nscf cycle is present if os.path.isdir('nscf/bn.save'): @@ -22,13 +20,18 @@ #check if the SAVE folder is present if not os.path.isdir('database/SAVE'): print('preparing yambo database') - os.system('cd nscf/bn.save; p2y') - os.system('cd nscf/bn.save; yambo') - os.system('mv nscf/bn.save/SAVE database') + p2y_run = scheduler() + p2y_run.add_command('mkdir -p database') + p2y_run.add_command('cd nscf/bn.save; p2y > p2y.log') + p2y_run.add_command('yambo > yambo.log') + p2y_run.add_command('mv SAVE ../../database') + p2y_run.run() -if not os.path.isdir('gw'): - os.mkdir('gw') - os.system('cp -r database/SAVE gw') +if not os.path.islink('gw/SAVE'): + s = scheduler() + s.add_command('mkdir -p gw') + s.add_command('cd gw; ln -s ../database/SAVE') + s.run() #create the yambo input file y = YamboIn.from_runlevel('%s -d -g n -V all'%yambo,folder='gw') @@ -40,4 +43,6 @@ y.write('gw/yambo_run.in') print('running yambo') -os.system('cd gw; %s -F yambo_run.in -J yambo'%yambo) +yambo_run = scheduler() +yambo_run.add_command('cd gw; %s -F yambo_run.in -J yambo'%yambo) +yambo_run.run() diff --git a/tutorial/bn/gw_pp_bn.py b/tutorial/bn/gw_pp_bn.py index 8f639781..080fa4f0 100644 --- a/tutorial/bn/gw_pp_bn.py +++ b/tutorial/bn/gw_pp_bn.py @@ -7,15 +7,25 @@ # These example runs locally, if you want to make it work behind a queing system you need to # modify it accordingly # -from __future__ import print_function, import division +#from __future__ import print_function, import division from yambopy import * from qepy import * +from schedulerpy import * +import argparse + +#parse options +parser = argparse.ArgumentParser(description='Test the yambopy script.') +parser.add_argument('-c', '--calc', action="store_true", help='calculate the manually parallelised GW') +parser.add_argument('-p', '--plot', action="store_true", help='plot the results') +args = parser.parse_args() + +if len(sys.argv)==1: + parser.print_help() + sys.exit(1) yambo = 'yambo' folder = 'gw_pp_par' - -if not os.path.isdir('database'): - os.mkdir('database') +scheduler = Scheduler.factory #check if the nscf cycle is present if os.path.isdir('nscf/bn.save'): @@ -27,71 +37,75 @@ #check if the SAVE folder is present if not os.path.isdir('database/SAVE'): print('preparing yambo database') - os.system('cd nscf/bn.save; p2y') - os.system('cd nscf/bn.save; yambo') - os.system('mv nscf/bn.save/SAVE database') - -if not os.path.isdir(folder): - os.mkdir(folder) - os.system('cp -r database/SAVE %s'%folder) - -#create the yambo input file -y = YamboIn('%s -p p -V all'%yambo,folder=folder) -_,nqpoints = y['QpntsRXp'][0] - - -y['FFTGvecs'] = [15,'Ry'] -y['NGsBlkXp'] = [1,'Ry'] -y['BndsRnXp'] = [[1,30],''] - -#prepare the q-points input files -f = open('jobs.sh','w') -for nq in range(1,int(nqpoints)+1): - y['QpntsRXp'] = [[nq,nq],''] - y.write('%s/yambo_q%d.in'%(folder,nq)) - if nq != 1: - f.write('cd %s; %s -F yambo_q%d.in -J %d\n'%(folder,yambo,nq,nq)) -f.close() - -#calculate first q-point and dipoles -os.system('cd %s; %s -F yambo_q1.in -J 1'%(folder,yambo)) -#copy dipoles to save -os.system('cp %s/1/ndb.dip* %s/SAVE'%(folder,folder)) -print('running separate yambo files') -os.system('parallel :::: jobs.sh') - -#gather all the files -os.system('mkdir %s/yambo'%folder) -os.system('cd %s; cp 1/ndb.pp* yambo'%folder) -os.system('cd %s; cp */ndb.pp_fragment_* yambo'%folder) - -y = YamboIn('yambo -p p -g n -V all',folder=folder) -QPKrange,_ = y['QPkrange'] -y['QPkrange'] = [QPKrange[:2]+[3,6],''] -y['FFTGvecs'] = [15,'Ry'] -y['NGsBlkXp'] = [1,'Ry'] -y['BndsRnXp'] = [[1,30],''] -y.write('%s/yambo_run.in'%folder) -os.system('cd %s; %s -F yambo_run.in -J yambo'%(folder,yambo)) - -y.write('%s/yambo_run.in'%folder) - -print('running yambo') -os.system('cd %s; %s -F yambo_run.in -J yambo'%(folder,yambo)) - -#pack the files in .json files -pack_files_in_folder(folder) - -#plot the results using yambm analyser -ya = YamboAnalyser() -print(ya) -print('plot all qpoints') -ya.plot_gw('qp') -print('plot along a path') -path = [[ 0, 0, 0], - [ 0.5, 0, 0], - [1./3, 1/3, 0], - [ 0, 0, 0]] -ya.plot_gw_path('qp',path) - -print('done!') + p2y_run = scheduler() + p2y_run.add_command('mkdir -p database') + p2y_run.add_command('cd nscf/bn.save; p2y > p2y.log') + p2y_run.add_command('yambo > yambo.log') + p2y_run.add_command('mv SAVE ../../database/') + p2y_run.run() + +if not os.path.isdir('%s/SAVE'%folder): + s = scheduler() + s.add_command('mkdir -p %s'%folder) + s.add_command('cd %s; cp -r ../database/SAVE .'%folder) + s.run() + +if args.calc: + #create the yambo input file for dipoles and plasmon pole + y = YamboIn.from_runlevel('%s -p p -V all'%yambo,folder=folder) + _,nqpoints = y['QpntsRXp'][0] + + y['FFTGvecs'] = [15,'Ry'] + y['NGsBlkXp'] = [1,'Ry'] + y['BndsRnXp'] = [[1,30],''] + + #prepare the q-points input files + for nq in range(1,int(nqpoints)+1): + y['QpntsRXp'] = [[nq,nq],''] + y.write('%s/yambo_q%d.in'%(folder,nq)) + #calculate first q-point and dipoles + shell = scheduler() + shell.add_command('cd %s; %s -F yambo_q1.in -J 1'%(folder,yambo)) + shell.add_command('mkdir -p yambo') + #gather the dipoles in save + shell.add_command('cp 1/ndb.dipoles* SAVE') + shell.add_command('cp 1/ndb.pp SAVE') + #run all + print('running separate yambo files') + for nq in range(2,int(nqpoints)+1): shell.add_command('%s -F yambo_q%s.in -J %s'%(yambo,str(nq),str(nq))) + shell.run() + + #create the yambo input file for gw + y = YamboIn.from_runlevel('yambo -p p -g n -V all',folder=folder) + QPKrange,_ = y['QPkrange'] + y['QPkrange'] = [QPKrange[:2]+[3,6],''] + y['FFTGvecs'] = [15,'Ry'] + y['NGsBlkXp'] = [1,'Ry'] + y['BndsRnXp'] = [[1,30],''] + y.write('%s/yambo_run.in'%folder) + + yambo_run = scheduler() + yambo_run.add_command('cd %s'%folder) + #gather all files + for nq in range(1,int(nqpoints)+1): + yambo_run.add_command('cp {0}/ndb.pp_fragment* yambo'.format(str(nq))) + yambo_run.add_command('mv l-{0}* r-{1}* {2}'.format(str(nq),str(nq),str(nq))) + print('running gw') + yambo_run.add_command('%s -F yambo_run.in -J yambo'%yambo) + yambo_run.run() + +if args.plot: + + #plot the results using yambo analyser + ya = YamboAnalyser(folder) + print(ya) + print('plot all qpoints') + ya.plot_gw() + print('plot along a path') + path = [[ 0, 0, 0], + [ 0.5, 0, 0], + [1./3, 1/3, 0], + [0, 0, 0]] + ya.plot_gw_path('qp',path) + + print('done!') diff --git a/tutorial/bn/ip_bn.py b/tutorial/bn/ip_bn.py index 4e56c4cf..e5e54b69 100644 --- a/tutorial/bn/ip_bn.py +++ b/tutorial/bn/ip_bn.py @@ -30,8 +30,8 @@ p2y_run = scheduler() p2y_run.add_command('mkdir -p database') p2y_run.add_command('cd nscf/bn.save; p2y > p2y.log') - p2y_run.add_command('cd nscf/bn.save; yambo > yambo.log') - p2y_run.add_command('mv SAVE ../../database') + p2y_run.add_command('yambo > yambo.log') + p2y_run.add_command('mv SAVE ../../database/') p2y_run.run() if not os.path.islink('%s/SAVE'%folder): diff --git a/yambopy/analyse.py b/yambopy/analyse.py index 6c9abfb8..8058d841 100644 --- a/yambopy/analyse.py +++ b/yambopy/analyse.py @@ -198,7 +198,7 @@ def plot_ks(self,path=None,tags=None): Use this function to plot the kohn sham energies from a GW calculation """ #get bands from these files - ks_bands = self.get_bands(tags=tags,path=path,type_calc=('ks')) + ks_bands,_ = self.get_bands(tags=tags,path=path,type_calc=('ks')) #plot the bands return ks_bands.plot(show=False) @@ -209,7 +209,7 @@ def plot_gw(self,path=None,tags=None,**kwargs): Use this function to plot the quasiparticle energies from a GW calculation """ #get bands from these files - gw_bands = self.get_bands(tags=tags,path=path,type_calc=('gw')) + _,gw_bands = self.get_bands(tags=tags,path=path,type_calc=('gw')) #plot the bands return gw_bands.plot(show=False) From 70a6665d4c92e6027a3dda2e10cd28eeafa25f82 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Wed, 11 Dec 2019 15:15:32 +0000 Subject: [PATCH 064/497] plotting qp in silicon --- tutorial/si/gs_si.py | 4 +-- tutorial/si/plot-qp.py | 74 ++++++++++++++++++++++++++++++++++++++++++ 2 files changed, 76 insertions(+), 2 deletions(-) create mode 100644 tutorial/si/plot-qp.py diff --git a/tutorial/si/gs_si.py b/tutorial/si/gs_si.py index b82c7cc8..90121f28 100644 --- a/tutorial/si/gs_si.py +++ b/tutorial/si/gs_si.py @@ -10,14 +10,14 @@ from qepy import * scf_kpoints = [2,2,2] -nscf_kpoints = [2,2,2] +nscf_kpoints = [8,8,8] dg_kpoints = [4,4,4] prefix = 'si' matdyn = 'matdyn.x' q2r = 'q2r.x' pw = 'pw.x' ph = 'ph.x' -p = Path([ [[1.0,1.0,1.0],'$\Gamma$'], +p = Path([ [[0.0,0.0,0.0],'$\Gamma$'], [[0.0,0.5,0.5],'$X$'], [[0.0,0.0,0.0],'$\Gamma$'], [[0.5,0.0,0.0],'$L$']], [20,20,20]) diff --git a/tutorial/si/plot-qp.py b/tutorial/si/plot-qp.py new file mode 100644 index 00000000..588320c0 --- /dev/null +++ b/tutorial/si/plot-qp.py @@ -0,0 +1,74 @@ +# +# Author: Alejandro Molina-Sanchez +# +# Example of YamboQPDB Class +# +from qepy import * +from yambopy import * +import matplotlib.pyplot as plt + + +# Define path in reduced coordinates using Class Path + +''' +path = Path([ [[0.0,0.0,0.0],'$\Gamma$'], + [[0.0,0.5,0.5],'$X$'], + [[0.0,0.0,0.0],'$\Gamma$'], + [[0.5,0.0,0.0],'$L$']], [20,20,20]) + +''' +path = Path([[ [0. ,0. ,0. ],'$\Gamma$'], + [ [0.5 ,0.5 ,0. ],'$X$' ], + [ [0.5 ,0.5 ,0.5 ],'$L$' ], + [ [0.75,0.75,0.25],'$M$' ]], [10,10,10] ) + +# Read Lattice information from SAVE +lat = YamboSaveDB.from_db_file(folder='gw_calc/SAVE',filename='ns.db1') +# Read QP database +y = YamboQPDB.from_db(filename='ndb.QP',folder='gw_calc/yambo') + + +# 1. Find scissor operator for valence and conduction bands +fig = plt.figure(figsize=(6,4)) +ax = fig.add_axes( [ 0.20, 0.20, 0.70, 0.70 ]) +ax.set_xlabel('$E_{KS}$') +ax.set_ylabel('$E_{GW}$') + +y.plot_scissor_ax(ax,4) + +plt.show() + +# 2. Plot of KS and QP eigenvalues NOT interpolated along the path +ks_bs_0, qp_bs_0 = y.get_bs_path(lat,path) + +fig = plt.figure(figsize=(4,5)) +ax = fig.add_axes( [ 0.20, 0.20, 0.70, 0.70 ]) + +ks_bs_0.plot_ax(ax,legend=True,color_bands='r',label='KS') +qp_bs_0.plot_ax(ax,legend=True,color_bands='b',label='QP-GW') + +plt.show() + +# 3. Interpolation of KS and QP eigenvalues + +ks_bs, qp_bs = y.interpolate(lat,path,what='QP+KS',lpratio=20) + +fig = plt.figure(figsize=(4,5)) +ax = fig.add_axes( [ 0.20, 0.20, 0.70, 0.70 ]) + +ks_bs.plot_ax(ax,legend=True,color_bands='r',label='KS') +qp_bs.plot_ax(ax,legend=True,color_bands='b',label='QP-GW') + +plt.show() + +# 4. Comparison of not-interpolaed and interpolated eigenvalues + +fig = plt.figure(figsize=(4,5)) +ax = fig.add_axes( [ 0.20, 0.20, 0.70, 0.70 ]) + +ks_bs_0.plot_ax(ax,legend=True,color_bands='r',label='KS') +qp_bs_0.plot_ax(ax,legend=True,color_bands='b',label='QP-GW') +ks_bs.plot_ax(ax,legend=True,color_bands='g',label='KS') +qp_bs.plot_ax(ax,legend=True,color_bands='k',label='QP-GW') + +plt.show() From a53dec331817ab31acd763f13b8b6d9e1a2cb384 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Wed, 11 Dec 2019 17:56:49 +0100 Subject: [PATCH 065/497] Fixed scripts so far: gs_bn, gw_conv_bn, gw_bn, ip_bn, gw_pp_bn --- tutorial/bn/gw_pp_bn.py | 36 +++++++++++++++++++++++------------- tutorial/si/clean.sh | 2 +- 2 files changed, 24 insertions(+), 14 deletions(-) diff --git a/tutorial/bn/gw_pp_bn.py b/tutorial/bn/gw_pp_bn.py index 080fa4f0..c777f7b0 100644 --- a/tutorial/bn/gw_pp_bn.py +++ b/tutorial/bn/gw_pp_bn.py @@ -11,6 +11,7 @@ from yambopy import * from qepy import * from schedulerpy import * +import matplotlib.pyplot as plt import argparse #parse options @@ -96,16 +97,25 @@ if args.plot: - #plot the results using yambo analyser - ya = YamboAnalyser(folder) - print(ya) - print('plot all qpoints') - ya.plot_gw() - print('plot along a path') - path = [[ 0, 0, 0], - [ 0.5, 0, 0], - [1./3, 1/3, 0], - [0, 0, 0]] - ya.plot_gw_path('qp',path) - - print('done!') + # Define path in reduced coordinates using Class Path + npoints = 10 + path = Path([ [[ 0.0, 0.0, 0.0],'$\Gamma$'], + [[ 0.5, 0.0, 0.0],'M'], + [[1./3.,1./3., 0.0],'K'], + [[ 0.0, 0.0, 0.0],'$\Gamma$']], [int(npoints*2),int(npoints),int(sqrt(5)*npoints)] ) + + # Read Lattice information from SAVE + lat = YamboSaveDB.from_db_file(folder='%s/SAVE'%folder,filename='ns.db1') + # Read QP database + y = YamboQPDB.from_db(filename='ndb.QP',folder='%s/yambo'%folder) + + # 2. Plot of KS and QP eigenvalues NOT interpolated along the path + ks_bs_0, qp_bs_0 = y.get_bs_path(lat,path) + + fig = plt.figure(figsize=(4,5)) + ax = fig.add_axes( [ 0.20, 0.20, 0.70, 0.70 ]) + + ks_bs_0.plot_ax(ax,legend=True,color_bands='r',label='KS') + qp_bs_0.plot_ax(ax,legend=True,color_bands='b',label='QP-GW') + + plt.show() diff --git a/tutorial/si/clean.sh b/tutorial/si/clean.sh index f35d15e9..e937deea 100644 --- a/tutorial/si/clean.sh +++ b/tutorial/si/clean.sh @@ -1 +1 @@ -rm -rf relax scf nscf bands database gw gw_conv bse bse_conv ip gw_bse relax.log scf.log nscf.log yambo_bse.log yambo_gw.log yambo.log p2y.log rt nscf-dg elphon work elphon.json bands phonons proj.in rt-dg run.sh nscf_flow bse_flow relax_flow bands_flow +rm -rf relax scf nscf bands database gw gw_conv bse bse_conv ip gw_bse relax.log scf.log nscf.log yambo_bse.log yambo_gw.log yambo.log p2y.log rt nscf-dg elphon work elphon.json bands phonons proj.in rt-dg run.sh nscf_flow bse_flow relax_flow bands_flow gw_calc From d74daeccdd0fc48c1db44dba80544750d299db80 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Thu, 12 Dec 2019 18:37:11 +0100 Subject: [PATCH 066/497] Started fixing gw_cutoff_bn.py --- README.md | 10 +++--- tutorial/bn/gw_cutoff_bn.py | 64 ++++++++++++++++++++++++------------- 2 files changed, 47 insertions(+), 27 deletions(-) diff --git a/README.md b/README.md index 84da2d8e..b988312e 100644 --- a/README.md +++ b/README.md @@ -1,7 +1,8 @@ yambopy ======= -Create automatic workflows for yambo using python. +Create automatic workflows for yambo and quantum espresso using python. +Do pre/post-processing, data analysis and plotting for yambo and quantum espresso. Yambo official website: http://www.yambo-code.org/ @@ -15,7 +16,8 @@ http://yambopy.readthedocs.org/en/latest/ Features -------- - Create Yambo and Quantum Espresso input files from python -- Collect the output data in .json files for analysis +- Collect and manipulate the output data for analysis +- Automatic submissions of calculations (e.g., convergence workflows) - Plot the results using matplotlib - Test suite - Tutorial @@ -36,7 +38,7 @@ Requirements TODO ---- -- Automatic convergence tests (increase a certain variable until the final result changes less than a certain threshold) +- Enhance modularisation (object-oriented instead of goal-oriented) to support wider developments. Authors ------ @@ -45,4 +47,4 @@ Authors - Fulvio Paleari - Alexandre Morlet -The code is at an early stage of development, help us by sending bug reports, patches and suggestions! +The code is at an ongoing stage of development, help us by sending bug reports, patches and suggestions! diff --git a/tutorial/bn/gw_cutoff_bn.py b/tutorial/bn/gw_cutoff_bn.py index 1c7c34cf..bf4bc356 100644 --- a/tutorial/bn/gw_cutoff_bn.py +++ b/tutorial/bn/gw_cutoff_bn.py @@ -6,16 +6,20 @@ from __future__ import division, print_function from yambopy import * from qepy import * +from schedulerpy import * import argparse yambo = 'yambo' +# scheduler +scheduler = Scheduler.factory + def get_inputfile(vac): """ Define a Quantum espresso input file for boron nitride """ qe = PwIn() - qe.atoms = [['B',[0.0,0.0,0.0]], - ['N',[1/3,2/3,0.0]]] + qe.set_atoms([['N',[0.0,0.0,0.5]], + ['B',[1/3,2/3,0.5]]]) qe.atypes = {'B': [10.811, "B.pbe-mt_fhi.UPF"], 'N': [14.0067,"N.pbe-mt_fhi.UPF"]} @@ -55,44 +59,55 @@ def nscf(vac,kpoints,folder): #parse options parser = argparse.ArgumentParser(description='Test the yambopy script.') -parser.add_argument('-r','--run', action="store_true", help='Run structural relaxation') -parser.add_argument('-a','--analyse', action="store_true", help='Run non-self consistent calculation for the double grid') -parser.add_argument('-c','--cut', action="store_true", help='Run non-self consistent calculation for the double grid') +parser.add_argument('-r','--run', action="store_true", help='Run scf+nscf+GW calculations for different vacuum distances') +parser.add_argument('-a','--analyse', action="store_true", help='Analyse GW results') +parser.add_argument('-c','--cut', action="store_true", help='Use Coulomb cutoff in GW runs') parser.add_argument('-t','--nthreads', action="store_true", help='Number of threads', default=2 ) args = parser.parse_args() +if len(sys.argv)==1: + parser.print_help() + sys.exit(1) + separations = [12,14,16,18,20,22,23,24,25] if args.run: for vac in separations: - + shell=scheduler() folder = 'gw_cutoff/%d'%vac scf_folder = '%s/scf'%folder nscf_folder = '%s/nscf'%folder - os.system('mkdir -p %s'%scf_folder) - os.system('mkdir -p %s'%nscf_folder) + shell.add_command('mkdir -p %s'%scf_folder) + shell.add_command('mkdir -p %s'%nscf_folder) + shell.run() #if database not present calculate it if not os.path.isdir("%s/SAVE"%folder): - print("vaccum: %d"%vac) + scf_run = scheduler() + print("vacuum: %d"%vac) print('calculate scf') scf(vac,'%s/scf'%folder) - os.system("cd %s; mpirun -np %d pw.x -inp bn.scf > scf.log"%(scf_folder,args.nthreads)) #scf + scf_run.add_command("cd %s; mpirun -np %d pw.x -inp bn.scf > scf.log"%(scf_folder,args.nthreads)) #scf + scf_run.run() print('calculate nscf') - os.system('cp -r %s/bn.save %s/'%(scf_folder,nscf_folder)) + nscf_run = scheduler() + nscf_run.add_command('cp -r %s/bn.save %s/'%(scf_folder,nscf_folder)) nscf(vac,[6,6,1],'%s/nscf'%folder) - os.system("cd %s; mpirun -np %d pw.x -inp bn.nscf > nscf.log"%(nscf_folder,args.nthreads)) #nscf + nscf_run.add_command("cd %s; mpirun -np %d pw.x -inp bn.nscf > nscf.log"%(nscf_folder,args.nthreads)) #nscf + nscf_run.run() print('run p2y and yambo') - os.system('cd %s/bn.save; p2y > p2y.log'%nscf_folder) - os.system('cd %s/bn.save; yambo > yambo.log'%nscf_folder) - os.system('mv %s/bn.save/SAVE %s'%(nscf_folder,folder)) + p2y_run = scheduler() + p2y_run.add_command('cd %s/bn.save; p2y > p2y.log'%nscf_folder) + p2y_run.add_command('yambo > yambo.log') + p2y_run.add_command('mv SAVE ../../') + p2y_run.run() #create the yambo input file if args.cut: - y = YamboIn('%s -r -d -g n -V all'%yambo,folder=folder) + y = YamboIn.from_runlevel('%s -r -d -g n -V all'%yambo,folder=folder) else: - y = YamboIn('%s -d -g n -V all'%yambo,folder=folder) + y = YamboIn.from_runlevel('%s -d -g n -V all'%yambo,folder=folder) QPKrange,_ = y['QPkrange'] y['QPkrange'] = [QPKrange[:2]+[3,6],''] @@ -108,18 +123,21 @@ def nscf(vac,kpoints,folder): y.write('gw_cutoff/%d/yambo_run.in'%vac) print('running yambo') - os.system('cd %s; %s -F yambo_run.in -J vac_%d -C yambo > vac_%d.log'%(folder,yambo,vac,vac)) + run_yambo = scheduler() + run_yambo.add_command('cd %s; %s -F yambo_run.in -J vac_%d -C yambo > vac_%d.log'%(folder,yambo,vac,vac)) + run_yambo.run() if args.analyse: #collect all the data pack the files in .json files for vac in separations: folder = 'gw_cutoff/%d/yambo'%vac - y = YamboOut(folder) - if not y.locked(): - y.pack() - y.put_lock() + save_folder = 'gw_cutoff/%d'%vac + y = YamboOut(folder=folder,save_folder=save_folder) + y.pack() - os.system('cp gw_cutoff/%d/yambo.json gw_cutoff/%d.json'%(vac,vac)) + shell = scheduler() + shell.add_command('cp gw_cutoff/%d/yambo.json gw_cutoff/%d.json'%(vac,vac)) + shell.run() #plot the band structure ya = YamboAnalyser('gw_cutoff') From bb9a8a84b8d486765615df6c84512373e8621ce1 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Tue, 17 Dec 2019 12:30:13 +0000 Subject: [PATCH 067/497] YamboAnalyser was broken in many points. Now we can read QP and BSE from json files using Analyser. Still to check how to do for a set of data --- tutorial/si/bse_plot.py | 5 +++ tutorial/si/bse_si.py | 23 ++++++---- tutorial/si/gs_si.py | 2 +- tutorial/si/gw_si.py | 24 ++++++++-- tutorial/si/gw_split_si.py | 91 -------------------------------------- yambopy/analyse.py | 41 +++++++++++------ 6 files changed, 69 insertions(+), 117 deletions(-) create mode 100644 tutorial/si/bse_plot.py delete mode 100644 tutorial/si/gw_split_si.py diff --git a/tutorial/si/bse_plot.py b/tutorial/si/bse_plot.py new file mode 100644 index 00000000..f01b01bb --- /dev/null +++ b/tutorial/si/bse_plot.py @@ -0,0 +1,5 @@ +from yambopy import * + +ya = YamboAnalyser('bse_calc') + +ya.plot_bse('eps_q1',cols=(2,)) diff --git a/tutorial/si/bse_si.py b/tutorial/si/bse_si.py index 34efa7e4..76d86b07 100644 --- a/tutorial/si/bse_si.py +++ b/tutorial/si/bse_si.py @@ -1,10 +1,13 @@ # -# Author: Henrique Pereira Coutada Miranda -# Run a GW calculation using yambo +# Run a BSE calculation using yambo # from __future__ import print_function from yambopy import * from qepy import * +from schedulerpy import * + +# scheduler +scheduler = Scheduler.factory yambo = "yambo" @@ -25,12 +28,12 @@ os.system('cd nscf/si.save; yambo') os.system('mv nscf/si.save/SAVE database') -if not os.path.isdir('bse'): - os.mkdir('bse') - os.system('cp -r database/SAVE bse') +if not os.path.isdir('bse_calc'): + os.mkdir('bse_calc') + os.system('cp -r database/SAVE bse_calc') #create the yambo input file -y = YamboIn.from_runlevel('yambo -r -b -o b -k sex -y d -V all',folder='bse') +y = YamboIn.from_runlevel('yambo -r -b -o b -k sex -y d -V all',folder='bse_calc') y['FFTGvecs'] = [5,'Ha'] y['BSENGexx'] = [5,'Ha'] @@ -42,7 +45,11 @@ y['BEnSteps'] = 1000 y.arguments.append('WRbsWF') y.arguments.append('ALLGexx') -y.write('bse/yambo_run.in') +y.write('bse_calc/yambo_run.in') print('running yambo') -os.system('cd bse; %s -F yambo_run.in -J yambo'%yambo) +shell=scheduler() +shell.add_command('cd bse_calc; %s -F yambo_run.in -J yambo -C yambo'%yambo) +shell.run() +shell.clean() +print('done!') diff --git a/tutorial/si/gs_si.py b/tutorial/si/gs_si.py index 90121f28..acb7f7ff 100644 --- a/tutorial/si/gs_si.py +++ b/tutorial/si/gs_si.py @@ -10,7 +10,7 @@ from qepy import * scf_kpoints = [2,2,2] -nscf_kpoints = [8,8,8] +nscf_kpoints = [2,2,2] dg_kpoints = [4,4,4] prefix = 'si' matdyn = 'matdyn.x' diff --git a/tutorial/si/gw_si.py b/tutorial/si/gw_si.py index 1adda24a..3d719c77 100644 --- a/tutorial/si/gw_si.py +++ b/tutorial/si/gw_si.py @@ -1,10 +1,13 @@ # -# Author: Henrique Pereira Coutada Miranda # Run a GW calculation using Yambo # from __future__ import print_function from yambopy import * from qepy import * +from schedulerpy import * + +# scheduler +scheduler = Scheduler.factory yambo = 'yambo' @@ -32,7 +35,7 @@ #create the yambo input file y = YamboIn.from_runlevel('%s -p p -g n'%yambo,folder='gw_calc') QPKrange,_ = y['QPkrange'] -y['QPkrange'] = [QPKrange[:2]+[4,5],''] +y['QPkrange'] = [QPKrange[:2]+[2,7],''] y['FFTGvecs'] = [2000,'RL'] y['NGsBlkXp'] = [10,'RL'] y['BndsRnXp'] = [1,20] @@ -40,4 +43,19 @@ y.write('gw_calc/yambo_run.in') print('running yambo') -os.system('cd gw_calc; %s -F yambo_run.in -J yambo'%yambo) +shell=scheduler() +shell.add_command('cd gw_calc; %s -F yambo_run.in -J yambo -C yambo'%yambo) +shell.run() +shell.clean() +print('done!') + +print('plotting all QP eigenvalues...') + +print('packing in json files...') +pack_files_in_folder('gw_calc') +print('done!') + +print('reading json files in folder gw_calc ...') +ya = YamboAnalyser('gw_calc') +ya.plot_gw(plot=True) +print('done!') diff --git a/tutorial/si/gw_split_si.py b/tutorial/si/gw_split_si.py deleted file mode 100644 index bb8400d4..00000000 --- a/tutorial/si/gw_split_si.py +++ /dev/null @@ -1,91 +0,0 @@ -# -# Author: Henrique Pereira Coutada Miranda -# Run a GW calculation using Yambo -# -from __future__ import print_function -from builtins import range -import sys -from yambopy import * -from qepy import * -import argparse - -yambo = 'yambo' -p2y = 'p2y' -prefix = 'si' -folder = 'gw_split' - -def create_save(): - #check if the nscf cycle is present - if os.path.isdir('nscf/%s.save'%prefix): - print('nscf calculation found!') - else: - print('nscf calculation not found!') - exit() - - #check if the SAVE folder is present - if not os.path.isdir('database'): - os.mkdir('database') - if not os.path.isdir('database/SAVE'): - print('preparing yambo database') - os.system('cd nscf/%s.save; %s'%(prefix,p2y)) - os.system('cd nscf/%s.save; %s'%(prefix,yambo)) - os.system('mv nscf/%s.save/SAVE database'%prefix) - -def gw_convergence(): - #create the folder to run the calculation - if not os.path.isdir(folder): - os.mkdir(folder) - if not os.path.isdir('%s/SAVE'%folder): - os.system('cp -r database/SAVE %s'%folder) - - #create the yambo input file - y = YamboIn('%s -p p -g n -V all'%yambo,folder=folder) - #get the information about the kpoints and bands - startk, endk, startb, endb = [int(i) for i in y['QPkrange'][0]] - y['FFTGvecs'] = [20,'Ry'] - y['NGsBlkXp'] = [1, 'Ry'] - y['BndsRnXp'] = [1,20] - y['GbndRnge'] = [1,20] - conv = { 'QPkrange': [[nk,nk,4,5] for nk in range(endk+1)] } - - def run(filename): - """ Function to be called by the optimize function """ - path = filename.split('.')[0] - print(filename,path) - os.system('cd %s; %s -F %s -C %s -J %s 2> %s.log'%(folder,yambo,filename,path,path,path)) - - y.optimize(conv,run=run) - -def plot_convergence(): - #pack the files in .json files - pack_files_in_folder(folder) - - #plot the results using yambm analyser - ya = YamboAnalyser(folder) - print(ya) - print('plot all qpoints') - ya.plot_gw('qp') - print('plot along a path') - - path = [[[0.5, 0, 0],'L'], - [[ 0, 0, 0],'$\Gamma$'], - [[ 0, 0.5, 0.5],'X'], - [[1.0, 1.0, 1.0],'$\Gamma$']] - ya.plot_gw_path('qp',path) - -if __name__ == "__main__": - #parse options - parser = argparse.ArgumentParser(description='GW convergence') - parser.add_argument('-r' ,'--run', action="store_true", help='Run the calculation') - parser.add_argument('-p' ,'--plot', action="store_true", help='Pack into json files and plot the results') - args = parser.parse_args() - - if len(sys.argv)==1: - parser.print_help() - sys.exit(1) - - if not os.path.isdir('database'): os.mkdir('database') - - create_save() - if args.run: gw_convergence() - if args.plot: plot_convergence() diff --git a/yambopy/analyse.py b/yambopy/analyse.py index 6c9abfb8..e1c716c6 100644 --- a/yambopy/analyse.py +++ b/yambopy/analyse.py @@ -55,13 +55,14 @@ def get_files_type(self,type,tags=None): #iterate over all the json files for json_filename in json_files.keys(): json_file = json_files[json_filename] + #all the output files in each json file for output_filename in json_file["files"]: output_file = json_file["files"][output_filename] if output_file["type"] == type: filename, extension = os.path.splitext(json_filename) files[filename] = output_file - + #filter files with tags if tags: if isstring(tags): @@ -71,10 +72,14 @@ def get_files_type(self,type,tags=None): for filename in filenames: if all(tag not in filename for tag in tags): files.pop(filename) + return files def get_colors(self,tags): """ + !!!!!! + !!!!!! This function was buggy. Let's check it better + !!!!!! Select the colors according to the number of files to plot the files to plot are the ones that have all the tags in their name """ @@ -82,11 +87,12 @@ def get_colors(self,tags): #count the number of files nfiles = 0 for k in self.jsonfiles.keys(): - for filename in list(self.jsonfiles[k]["data"].keys()): + for filename in list(self.jsonfiles[k]['files'].keys()): nfiles+=all(i in filename for i in tags) cmap = plt.get_cmap(self._colormap) #get color map colors = [cmap(i) for i in np.linspace(0, 1, nfiles)] + return colors def get_inputfiles_tag(self,tags): @@ -125,7 +131,7 @@ def get_inputfiles_tag(self,tags): return inputfiles_tags - def get_bands(self,tags=None,path=None,type_calc=('ks','gw')): + def get_bands(self,tags=None,path_kpoints=None,type_calc=('ks','gw')): """ Get the gw bands from a gw calculation from a filename @@ -176,11 +182,11 @@ def get_bands(self,tags=None,path=None,type_calc=('ks','gw')): bands_e[nkpoint,nband] = ei #end section - if path: + if path_kpoints: #get data from json file jsonfile = list(self.jsonfiles.values())[0] lat = YamboLatticeDB.from_dict(jsonfile['lattice']) - kpoints, bands_indexes, path_car = lat.get_path(path) + kpoints, bands_indexes, path_car = lat.get_path(path_kpoints) bands_e0 = bands_e0[bands_indexes] bands_e = bands_e[bands_indexes] @@ -198,18 +204,18 @@ def plot_ks(self,path=None,tags=None): Use this function to plot the kohn sham energies from a GW calculation """ #get bands from these files - ks_bands = self.get_bands(tags=tags,path=path,type_calc=('ks')) - + ks_bands = self.get_bands(tags=tags,path=path,type_calc=('ks'))[0] + #plot the bands return ks_bands.plot(show=False) @add_fig_kwargs - def plot_gw(self,path=None,tags=None,**kwargs): + def plot_gw(self,path_kpoints=None,tags=None,**kwargs): """ Use this function to plot the quasiparticle energies from a GW calculation """ #get bands from these files - gw_bands = self.get_bands(tags=tags,path=path,type_calc=('gw')) + gw_bands = self.get_bands(tags=tags,path_kpoints=path_kpoints,type_calc=('gw',))[1] #plot the bands return gw_bands.plot(show=False) @@ -224,6 +230,10 @@ def plot_bse(self,tags,cols=(2,),ax=None): Will plot only files with 'eps' in their filename (absorption spectra) Will plot the second column (absorption spectra) + + !!!!! + !!!!! Problems here. I have removed there reference to data ["data"] + """ import matplotlib.pyplot as plt if ax is None: @@ -237,17 +247,20 @@ def plot_bse(self,tags,cols=(2,),ax=None): n=0 for k in sorted(self.jsonfiles.keys()): - for filename in list(self.jsonfiles[k]["data"].keys()): + for filename in list(self.jsonfiles[k]["files"].keys()): if all(i in filename for i in tags): - data = np.array( self.jsonfiles[k]["data"][filename] ) - + # I prefer to work directly with the dictionary... + #data = np.array( self.jsonfiles[k]["files"][filename] ) + data = self.jsonfiles[k]["files"][filename] #select the color to plot with color = colors[n] n+=1 for col in cols: - x = data[:,0] - y = data[:,col-1] + #x = data[:,0] + #y = data[:,col-1] + x = data['E/ev[1]'] + y = data['EPS-Im[2]'] label = filename.split('/')[-1]+" col=%d"%col ax.plot(x,y,label=label,color=color) plot = True From aa97ddf27d551892b046d742143a259c38c458f2 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Wed, 18 Dec 2019 18:50:12 +0100 Subject: [PATCH 068/497] Bugs: - Fixed a small bug where the gaussian option in histogram_eiv didn't use kpoint weights Additions: - Added jdos (methods get_transitions() and getJDOS()) to electronsdb.py --- yambopy/dbs/electronsdb.py | 85 ++++++++++++++++++++++++++------------ 1 file changed, 58 insertions(+), 27 deletions(-) diff --git a/yambopy/dbs/electronsdb.py b/yambopy/dbs/electronsdb.py index be487f02..4d46d28a 100644 --- a/yambopy/dbs/electronsdb.py +++ b/yambopy/dbs/electronsdb.py @@ -24,7 +24,7 @@ def fermi(e): return 1/(np.exp(e)+1) def fermi_array(e_array,ef,invsmear): - """ + """ Fermi dirac function for an array """ e_array = (e_array-ef)/invsmear @@ -40,6 +40,7 @@ def histogram_eiv(eiv,weights,emin=-5.0,emax=5.0,step=0.01,sigma=0.05,ctype='lor y = np.zeros([len(x)],dtype=np.float32) if ctype == 'gaussian': + from math import sqrt c = 1.0/(sigma*sqrt(2)) a = -1.0/(2*sigma) @@ -60,7 +61,7 @@ def histogram_eiv(eiv,weights,emin=-5.0,emax=5.0,step=0.01,sigma=0.05,ctype='lor for e,w in zip(eiv,weights): x1 = (x-e)**2 #add gaussian - y += c*np.exp(a*x1) + y += w*c*np.exp(a*x1) else: #lorentzian stuff for e,w in zip(eiv,weights): @@ -72,9 +73,9 @@ def histogram_eiv(eiv,weights,emin=-5.0,emax=5.0,step=0.01,sigma=0.05,ctype='lor class YamboElectronsDB(): """ Class to read information about the electrons from the ``ns.db1`` produced by yambo - + Arguments: - + ``lattice``: instance of YamboLatticeDB or YamboSaveDB ``filename``: netcdf database to read from (default:ns.db1) @@ -89,7 +90,7 @@ def __init__(self,lattice,save='SAVE',filename='ns.db1'): if self.nkpoints != lattice.nkpoints: #sanity check raise ValueError("The number of k-points in the lattice database" " %d and electrons database %d is different."%(lattice.nkpoints,self.nkpoints)) - + def readDB(self): try: database = Dataset(self.filename) @@ -107,10 +108,10 @@ def readDB(self): self.spin = int(dimensions[11]) self.time_rev = dimensions[9] database.close() - + #spin degeneracy if 2 components degen 1 else degen 2 self.spin_degen = [0,2,1][int(self.spin)] - + #number of occupied bands self.nbandsv = int(self.nelectrons/self.spin_degen) self.nbandsc = int(self.nbands-self.nbandsv) @@ -119,21 +120,21 @@ def expandEigenvalues(self): """ Expand eigenvalues to the full brillouin zone """ - + self.eigenvalues = self.eigenvalues_ibz[self.lattice.kpoints_indexes] - + self.nkpoints_ibz = len(self.eigenvalues_ibz) self.weights_ibz = np.zeros([self.nkpoints_ibz],dtype=np.float32) self.nkpoints = len(self.eigenvalues) - + #counter counts the number of occurences of element in a list for nk_ibz,inv_weight in list(collections.Counter(self.lattice.kpoints_indexes).items()): self.weights_ibz[nk_ibz] = float(inv_weight)/self.nkpoints - + #kpoints weights self.weights = np.full((self.nkpoints), 1.0/self.nkpoints,dtype=np.float32) - def getDOS(self,broad=0.1,emin=-10,emax=10,step=0.01): + def getDOS(self,broad=0.1,emin=-10,emax=10,step=0.01,ctype="lorentzian"): """ Calculate the density of states. Should work for metals as well but untested for that case @@ -144,10 +145,40 @@ def getDOS(self,broad=0.1,emin=-10,emax=10,step=0.01): na = np.newaxis weights_bands = np.ones(eigenvalues.shape,dtype=np.float32)*weights[:,na] - energies, self.dos = histogram_eiv(eigenvalues,weights_bands,emin=emin,emax=emax,step=step,sigma=broad) + energies, self.dos = histogram_eiv(eigenvalues,weights_bands,emin=emin,emax=emax,step=step,sigma=broad,ctype=ctype) return energies, self.dos + def get_transitions(self): + """ + Calculate transition energies + """ + eigenvalues = self.eigenvalues_ibz + nvalence = self.nbandsv + nconduction = self.nbandsc + nkpoints = self.nkpoints_ibz + + transitions = np.zeros([nkpoints,nvalence*nconduction]) + for k,v,c in product(range(nkpoints),range(nvalence),range(nconduction)): + vc = v*nvalence+c + transitions[k,vc] = eigenvalues[k,c+nvalence]-eigenvalues[k,v] + self.transitions = transitions + + return self.transitions + + def getJDOS(self,broad=0.1,emin=0,emax=10,step=0.01,ctype="lorentzian"): + """ + Calculate the joint density of states + """ + transitions = self.get_transitions() + weights = self.weights_ibz + + na = np.newaxis + weights_transitions = np.ones(transitions.shape,dtype=np.float32)*weights[:,na] + energies, self.jdos = histogram_eiv(self.transitions,weights_transitions,emin=emin,emax=emax,step=step,sigma=broad,ctype=ctype) + + return energies, self.jdos + def setLifetimes(self,broad=0.1): """ Add electronic lifetimes using the DOS @@ -189,28 +220,28 @@ def setLifetimesDOS(self,broad=0.1,debug=False): #add imaginary part to the energies proportional to the DOS self.lifetimes_ibz = np.array([ [f(eig) for eig in eigk] for eigk in self.eigenvalues_ibz],dtype=np.float32) self.lifetimes = np.array([ [f(eig) for eig in eigk] for eigk in self.eigenvalues],dtype=np.float32) - + def setFermi(self,fermi,invsmear): """ Set the fermi energy of the system """ self.invsmear = invsmear self.efermi = fermi - + #full brillouin zone self.eigenvalues -= self.efermi self.occupations = np.zeros([self.nkpoints,self.nbands],dtype=np.float32) for nk in range(self.nkpoints): self.occupations[nk] = fermi_array(self.eigenvalues[nk,:],0,self.invsmear) - + #for the ibz self.eigenvalues_ibz -= self.efermi self.occupations_ibz = np.zeros([self.nkpoints_ibz,self.nbands],dtype=np.float32) for nk in range(self.nkpoints_ibz): self.occupations_ibz[nk] = fermi_array(self.eigenvalues_ibz[nk,:],0,self.invsmear) - + return self.efermi - + def setFermiFixed(self,broad=1e-5): """ Get fermi level using fixed occupations method @@ -227,19 +258,19 @@ def setFermiFixed(self,broad=1e-5): bot = np.max(eigenvalues[:,nbands-1]) self.efermi = (top+bot)/2 self.setFermi(self.efermi,broad) - + def energy_gaps(self,GWshift=0.): """ Calculate the enegy of the gap (by Fulvio Paleari) """ eiv = self.eigenvalues nv = self.nbandsv - nc = self.nbandsc + nc = self.nbandsc homo = np.max(eiv[:,nv-1]) lumo = np.min(eiv[:,nv]) Egap = lumo-homo - for k in eiv: + for k in eiv: if k[nv-1]==homo: lumo_dir=k[nv] Edir = lumo_dir-homo @@ -248,25 +279,25 @@ def energy_gaps(self,GWshift=0.): print('DFT Energy gap: %s eV'%Egap) print('DFT Direct gap: %s eV'%Edir) print('GW shift: %s eV'%GWshift) - + return np.copy(eiv) def getFermi(self,invsmear,setfermi=True): - """ + """ Determine the fermi energy """ if self.efermi: return self.efermi from scipy.optimize import bisect - + eigenvalues = self.eigenvalues_ibz weights = self.weights_ibz nkpoints = self.nkpoints_ibz - + min_eival, max_eival = np.min(eigenvalues), np.max(eigenvalues) self.invsmear = invsmear - + def occupation_minus_ne(ef): - """ + """ The total occupation minus the total number of electrons """ return sum([sum(self.spin_degen*fermi_array(eigenvalues[nk],ef,self.invsmear))*weights[nk] for nk in range(nkpoints)])-self.nelectrons From d6724fec0f79963ba83aeabd4a7bda659e4fdf73 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Thu, 19 Dec 2019 16:13:24 +0000 Subject: [PATCH 069/497] first version of plotting GW convergence using Analyzer and json files --- tutorial/si/gs_si.py | 4 ++-- tutorial/si/gw_conv_si.py | 9 +++++---- tutorial/si/plot-gw-conv.py | 19 +++++++++++++++++++ yambopy/analyse.py | 37 +++++++++++++++++++++++++++++++++++++ 4 files changed, 63 insertions(+), 6 deletions(-) create mode 100644 tutorial/si/plot-gw-conv.py diff --git a/tutorial/si/gs_si.py b/tutorial/si/gs_si.py index acb7f7ff..3c031e34 100644 --- a/tutorial/si/gs_si.py +++ b/tutorial/si/gs_si.py @@ -10,7 +10,7 @@ from qepy import * scf_kpoints = [2,2,2] -nscf_kpoints = [2,2,2] +nscf_kpoints = [3,3,3] dg_kpoints = [4,4,4] prefix = 'si' matdyn = 'matdyn.x' @@ -75,7 +75,7 @@ def nscf(): qe.control['calculation'] = "'nscf'" qe.electrons['diago_full_acc'] = ".true." qe.electrons['conv_thr'] = 1e-8 - qe.system['nbnd'] = 30 + qe.system['nbnd'] = 40 qe.system['force_symmorphic'] = ".true." qe.kpoints = nscf_kpoints qe.write('nscf/%s.nscf'%prefix) diff --git a/tutorial/si/gw_conv_si.py b/tutorial/si/gw_conv_si.py index 779cf037..2efb42cf 100644 --- a/tutorial/si/gw_conv_si.py +++ b/tutorial/si/gw_conv_si.py @@ -37,12 +37,13 @@ def gw_convergence(): os.system('cp -r database/SAVE gw_conv') #create the yambo input file - y = YamboIn.from_runlevel('%s -p p -g n -V all'%yambo,folder='gw_conv') + y = YamboIn.from_runlevel('%s -d -p p -g n -V all'%yambo,folder='gw_conv') y['GbndRnge'] = [[1,15],''] y['QPkrange'][0][2:4] = [2,6] - conv = { 'FFTGvecs': [[5,10,15],'Ry'], - 'NGsBlkXp': [[1,2,3], 'Ry'], - 'BndsRnXp': [[1,10],[1,20],[1,30]] } + conv = { 'FFTGvecs': [[1,1,2,5,10],'Ry'], + 'NGsBlkXp': [[0,0,500,1000,2000], 'mRy'], + 'BndsRnXp': [[1,10],[1,10],[1,20],[1,30],[1,40]] , + 'GbndRnge': [[1,10],[1,10],[1,20],[1,30],[1,40]] } def run(filename): """ Function to be called by the optimize function """ diff --git a/tutorial/si/plot-gw-conv.py b/tutorial/si/plot-gw-conv.py new file mode 100644 index 00000000..f2573444 --- /dev/null +++ b/tutorial/si/plot-gw-conv.py @@ -0,0 +1,19 @@ + +from yambopy import * +import numpy as np +import matplotlib.pyplot as plt + +# pack files of convergence GW calculations +pack_files_in_folder('gw_conv') + +# Start Analyser +ya = YamboAnalyser('gw_conv') + +# Plot of all the k-points converging one parameter +ya.plot_gw_all_kpoints_convergence(tag='FFT') + +ya.plot_gw_all_kpoints_convergence(tag='Bnds') + +ya.plot_gw_all_kpoints_convergence(tag='NGsBlk') + +ya.plot_gw_all_kpoints_convergence(tag='GbndRnge') diff --git a/yambopy/analyse.py b/yambopy/analyse.py index e1c716c6..28f67099 100644 --- a/yambopy/analyse.py +++ b/yambopy/analyse.py @@ -214,6 +214,9 @@ def plot_gw(self,path_kpoints=None,tags=None,**kwargs): """ Use this function to plot the quasiparticle energies from a GW calculation """ + print('tags') + print(tags) + print() #get bands from these files gw_bands = self.get_bands(tags=tags,path_kpoints=path_kpoints,type_calc=('gw',))[1] @@ -310,6 +313,40 @@ def print_inputfiles(self): y.variables = content["variables"] print(y+'\n') + def plot_gw_all_kpoints_convergence(self,tag=None): + ''' + Function to plot the GW-QPs energies of all k-points + for a given tag + Please test + ''' + import matplotlib.pyplot as plt + # 1. Find the json files with the tag given: FFTGvecs, BndsRnXp, etc. + + tag_list = [] + + for word in self.jsonfiles.keys(): + if tag in word: + tag_list.append(word.replace('.json','') ) + + ntags = len(tag_list) + + cmap = plt.get_cmap('rainbow') + colors=[cmap(i) for i in np.linspace(0,1,ntags)] + + bands_tag = [] + + # 2. Get the bands of all keys + for it in range(ntags): + bands_tag.append(self.get_bands(tags=tag_list[it],type_calc=('gw',))[1]) + + # 3. Get the bands of all keys + fig = plt.figure() + ax = fig.add_subplot(1,1,1) + for it in range(ntags): + bands_tag[it].plot_ax(ax,color_bands=colors[it],c_label=tag_list[it],legend=True) + + plt.show() + def __str__(self): lines = []; app = lines.append app(marquee(self.__class__.__name__)) From 1381b4bcf6a643722f9c273d0c6fddbdcb3b6136 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Fri, 20 Dec 2019 11:35:53 +0000 Subject: [PATCH 070/497] some fixes in analyser. Now works for BSE convergence --- tutorial/si/bse_conv_si.py | 27 +++++++++------------------ tutorial/si/plot-bse-conv.py | 15 +++++++++++++++ yambopy/analyse.py | 19 +++++++++++++++---- 3 files changed, 39 insertions(+), 22 deletions(-) create mode 100644 tutorial/si/plot-bse-conv.py diff --git a/tutorial/si/bse_conv_si.py b/tutorial/si/bse_conv_si.py index b050af1a..a387fca9 100644 --- a/tutorial/si/bse_conv_si.py +++ b/tutorial/si/bse_conv_si.py @@ -7,6 +7,12 @@ from qepy import * import subprocess +def run(filename): + """ Function to be called by the optimize function """ + folder = filename.split('.')[0] + print(filename, folder) + os.system('cd bse_conv; yambo -F %s -J %s -C %s 2> %s.log'%(filename,folder,folder,folder)) + if not os.path.isdir('database'): os.mkdir('database') @@ -30,26 +36,11 @@ os.system('cp -r database/SAVE bse_conv') #create the yambo input file -y = YamboIn.from_runlevel('yambo -b -o b -k sex -y d -V all',folder='bse_conv') +y = YamboIn.from_runlevel('yambo -b -o b -k sex -y h -V all',folder='bse_conv') #list of variables to optimize and the values they might take -conv = { 'FFTGvecs': [[10,15,20],'Ry'], - 'NGsBlkXs': [[5,10,20], 'Ry'], +conv = { 'FFTGvecs': [[2,5,10,15,20],'Ry'], + 'NGsBlkXs': [[0,1,2,5], 'Ry'], 'BndsRnXs': [[1,10],[1,20],[1,30]] } -def run(filename): - """ Function to be called by the optimize function """ - folder = filename.split('.')[0] - print(filename, folder) - os.system('cd bse_conv; yambo -F %s -J %s -C %s 2> %s.log'%(filename,folder,folder,folder)) - y.optimize(conv,folder='bse_conv',run=run) - -#pack the files in .json files -pack_files_in_folder('bse_conv') - -#plot the results using yambmo analyser -y = YamboAnalyser('bse_conv') -print(y) -#y.plot_bse('eps') -#print('done!') diff --git a/tutorial/si/plot-bse-conv.py b/tutorial/si/plot-bse-conv.py new file mode 100644 index 00000000..85f26e4b --- /dev/null +++ b/tutorial/si/plot-bse-conv.py @@ -0,0 +1,15 @@ +from yambopy import * + +# 1. pack files of convergence GW calculations +# important: all calculations must finish +pack_files_in_folder('bse_conv') + +# 2. Read json files +ya = YamboAnalyser('bse_conv') + +# Plot BSE spectra for each parameter +ya.plot_bse(('eps_q1','FFTGvecs'),cols=(2,),png_file=True) + +ya.plot_bse(('eps_q1','NGsBlkXs'),cols=(2,),png_file=True) + +ya.plot_bse(('eps_q1','BndsRnXs'),cols=(2,),png_file=True) diff --git a/yambopy/analyse.py b/yambopy/analyse.py index 28f67099..f09d74f1 100644 --- a/yambopy/analyse.py +++ b/yambopy/analyse.py @@ -223,17 +223,22 @@ def plot_gw(self,path_kpoints=None,tags=None,**kwargs): #plot the bands return gw_bands.plot(show=False) - def plot_bse(self,tags,cols=(2,),ax=None): + def plot_bse(self,tags,cols=(2,),ax=None,png_file=False): """ Use this function to plot the absorption spectrum calculated using the BSE cols: a list of indexes to select which columns from the file to plot Example: - a.plot_bse('eps',cols=(2,)) + a.plot_bse('eps_q1',cols=(2,)) - Will plot only files with 'eps' in their filename (absorption spectra) + Will plot only files with 'eps_q1' in their filename (absorption spectra) Will plot the second column (absorption spectra) + + a.plot_bse(('eps_q1,'FFTGvecs'),cols=(2,)) + Will plot only files with 'eps_q1' in their filename (absorption spectra) + and for FFTGvecs variable + !!!!! !!!!! Problems here. I have removed there reference to data ["data"] @@ -265,14 +270,20 @@ def plot_bse(self,tags,cols=(2,),ax=None): x = data['E/ev[1]'] y = data['EPS-Im[2]'] label = filename.split('/')[-1]+" col=%d"%col + # Should we clean the label? + label=label.replace('.eps_q1_haydock_bse','') + label=label.replace('o-','') ax.plot(x,y,label=label,color=color) plot = True if plot: ax.set_ylabel('Im$[\\chi(\omega)]$') ax.set_xlabel('$\omega$ (eV)') - ax.legend(frameon=False) + ax.legend(frameon=False,loc=1) if standalone: plt.show() + if png_file: + plt.savefig('%s.png' % label[:8]) + return ax def plot_spectral_function(self,tags): From 32b5e6bebb14c300632b56e59aef69822a5998ed Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Fri, 20 Dec 2019 11:58:39 +0000 Subject: [PATCH 071/497] adding plot of exciton weigths in bands in silicon --- tutorial/si/bse_plot.py | 5 ---- tutorial/si/clean.sh | 2 +- tutorial/si/flow-bse.py | 2 +- tutorial/si/plot-bse.py | 11 ++++++++ tutorial/si/plot-excitondb.py | 53 +++++++++++++++++++++++++++++++++++ tutorial/si/rt-optics.py | 12 ++++---- 6 files changed, 71 insertions(+), 14 deletions(-) delete mode 100644 tutorial/si/bse_plot.py create mode 100644 tutorial/si/plot-bse.py create mode 100644 tutorial/si/plot-excitondb.py diff --git a/tutorial/si/bse_plot.py b/tutorial/si/bse_plot.py deleted file mode 100644 index f01b01bb..00000000 --- a/tutorial/si/bse_plot.py +++ /dev/null @@ -1,5 +0,0 @@ -from yambopy import * - -ya = YamboAnalyser('bse_calc') - -ya.plot_bse('eps_q1',cols=(2,)) diff --git a/tutorial/si/clean.sh b/tutorial/si/clean.sh index f35d15e9..4d53aaa4 100644 --- a/tutorial/si/clean.sh +++ b/tutorial/si/clean.sh @@ -1 +1 @@ -rm -rf relax scf nscf bands database gw gw_conv bse bse_conv ip gw_bse relax.log scf.log nscf.log yambo_bse.log yambo_gw.log yambo.log p2y.log rt nscf-dg elphon work elphon.json bands phonons proj.in rt-dg run.sh nscf_flow bse_flow relax_flow bands_flow +rm -rf relax scf nscf bands database gw gw_conv bse bse_conv ip gw_bse relax.log scf.log nscf.log yambo_bse.log yambo_gw.log yambo.log p2y.log rt nscf-dg elphon work elphon.json bands phonons proj.in rt-dg run.sh nscf_flow bse_flow relax_flow bands_flow __pycache__ gw_calc analyse_gw_conv bse_calc gw_split diff --git a/tutorial/si/flow-bse.py b/tutorial/si/flow-bse.py index 01deeb6c..351434c0 100644 --- a/tutorial/si/flow-bse.py +++ b/tutorial/si/flow-bse.py @@ -42,7 +42,7 @@ yamboin_dict = {**yamboin_dict,**cutoffdict,**paradict} # Set Yambo task (BSE in this case) -bse_task = YamboTask.from_runlevel([p2y_task],'-r -o b -b -k sex -y h -V all',yamboin_dict) +bse_task = YamboTask.from_runlevel([p2y_task],'-r -o b -b -k sex -y d -V all',yamboin_dict,yamboin_args=['WRbsWF']) # Introduce each task in the list of task tasks.append(bse_task) diff --git a/tutorial/si/plot-bse.py b/tutorial/si/plot-bse.py new file mode 100644 index 00000000..c0c4289c --- /dev/null +++ b/tutorial/si/plot-bse.py @@ -0,0 +1,11 @@ +from yambopy import * + +# 1. pack files of convergence GW calculations +# important: all calculations must finish +pack_files_in_folder('bse_calc') + +# 2. Read json files +ya = YamboAnalyser('bse_calc') + +# 3. Plot eps-BSE +ya.plot_bse('eps_q1',cols=(2,)) diff --git a/tutorial/si/plot-excitondb.py b/tutorial/si/plot-excitondb.py new file mode 100644 index 00000000..5a19a32b --- /dev/null +++ b/tutorial/si/plot-excitondb.py @@ -0,0 +1,53 @@ +#from __future__ import print_function, division +from qepy import * +from yambopy import * +import matplotlib.pyplot as plt + +npoints = 20 + +fig = plt.figure(figsize=(4,6)) +ax = fig.add_axes( [ 0.15, 0.15, 0.80, 0.80 ]) + +# Define path in reduced coordinates using Class Path + +path = Path([ [[0.0,0.0,0.0],'$\Gamma$'], + [[0.0,0.5,0.5],'$X$'], + [[0.0,0.0,0.0],'$\Gamma$'], + [[0.5,0.0,0.0],'$L$']], [20,20,20]) + +# Load databases + +# SAVE database +save = YamboSaveDB.from_db_file(folder='bse_flow/t0/SAVE') + +# Lattice information +lat = YamboLatticeDB.from_db_file(filename='bse_flow/t0/SAVE/ns.db1') + +# Exciton database read from db file +yexc = YamboExcitonDB.from_db_file(lat,filename='ndb.BS_diago_Q01',folder='bse_flow/t0/run') + +print("Ground state energy: %lf" % yexc.eigenvalues[0].real ) +print("Intensity: %lf" % (yexc.get_intensities()[0]+yexc.get_intensities()[1]) ) +print("1st-excited state energy: %lf" % yexc.eigenvalues[2].real ) +print("Intensity: %lf" % (yexc.get_intensities()[2]+yexc.get_intensities()[3]) ) + +# List of states to be merged +states = [3,4] + +# 1. Plot exciton weights in band structure NOT interpolated + +exc_bands = yexc.get_exciton_bs(save,path,states,size=1.0) +exc_bands.plot_ax(ax,color_bands='grey',c_weights='red') + +plt.show() + +# 2. Plot exciton weights in band structure INTERPOLATED + +fig = plt.figure(figsize=(4,6)) +ax = fig.add_axes( [ 0.15, 0.15, 0.80, 0.80 ]) + +exc_bands_inter = yexc.interpolate(save,path,states,lpratio=5,f=None,size=0.5,verbose=True) + +exc_bands_inter.plot_ax(ax,color_bands='grey',c_weights='red',alpha_weights=0.5,c_label='$X_1$') + +plt.show() diff --git a/tutorial/si/rt-optics.py b/tutorial/si/rt-optics.py index 622f371d..93152f0b 100644 --- a/tutorial/si/rt-optics.py +++ b/tutorial/si/rt-optics.py @@ -15,10 +15,8 @@ ######################################################### #from __future__ import print_function -from yambopy.inputfile import * -from pwpy.inputfile import * -from pwpy.outputxml import * -from oarfile import * +from yambopy import * +from qepy import * yambo_rt = 'yambo_rt' ypp_rt = 'ypp_rt' @@ -53,7 +51,7 @@ # Select the Yambo Run-level dir_inputs = 'inputs' os.system('mkdir -p %s'%dir_inputs) -cs = YamboIn('%s -r -p c -g n'%yambo_rt,vim=False) # NEQ COHSEX +cs = YamboIn.from_runlevel('%s -r -p c -g n'%yambo_rt) # NEQ COHSEX #coulomb cutoff cs['DBsIOoff'] = 'DIP' cs['RandQpts'] = 1000000 @@ -76,12 +74,12 @@ # B. Merging DBs Steps -db = YamboIn('ypp_rt -q m',filename='ypp.in') +db = YamboIn.from_runlevel('ypp_rt -q m',filename='ypp.in') db['Z_input'] = 1.0 db['Actions_and_names'] = [['\"C\"', '\"./COHSEX-T0/ndb.QP\"', '\n\"N\"', '', '\n\"E\"', '\"./GW/ndb.QP\"'],''] # C. Bethe-Salpeter Step -bs = YamboIn('%s -r -b -o b -k sex -y d -Q'%yambo_rt,vim=False) # BS +bs = YamboIn.from_runlevel('%s -r -b -o b -k sex -y d -Q'%yambo_rt) # BS bs['DBsIOoff'] = 'DIP' bs['RandQpts'] = 1000000 bs['RandGvec'] = [ 1, 'RL' ] From f36aa9f7cf0bf1973d1f498881827b85a561e0f1 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Sun, 22 Dec 2019 19:44:24 +0100 Subject: [PATCH 072/497] new path of silicon band structure --- tutorial/si/gs_si.py | 10 ++++++---- tutorial/si/plot-excitondb.py | 18 ++++++++++-------- 2 files changed, 16 insertions(+), 12 deletions(-) diff --git a/tutorial/si/gs_si.py b/tutorial/si/gs_si.py index 3c031e34..5dd77fc6 100644 --- a/tutorial/si/gs_si.py +++ b/tutorial/si/gs_si.py @@ -17,10 +17,12 @@ q2r = 'q2r.x' pw = 'pw.x' ph = 'ph.x' -p = Path([ [[0.0,0.0,0.0],'$\Gamma$'], - [[0.0,0.5,0.5],'$X$'], - [[0.0,0.0,0.0],'$\Gamma$'], - [[0.5,0.0,0.0],'$L$']], [20,20,20]) +nk = 50 +p = Path([ [[0.5,0.5,0.5],'$L$' ], + [[0.0,0.0,0.0],'$\Gamma$' ], + [[0.0,0.5,0.0],'$X$' ], + [[3./8.,3./4.,3./8],'$K$' ], + [[0.0,0.0,0.0],'$\Gamma$' ]], [nk,int(nk*2./sqrt(3.0)),int(nk/sqrt(6.)),int(nk*3./sqrt(3.0)/2.)] ) # scheduler scheduler = Scheduler.factory diff --git a/tutorial/si/plot-excitondb.py b/tutorial/si/plot-excitondb.py index 5a19a32b..ee08a2d5 100644 --- a/tutorial/si/plot-excitondb.py +++ b/tutorial/si/plot-excitondb.py @@ -10,21 +10,23 @@ # Define path in reduced coordinates using Class Path -path = Path([ [[0.0,0.0,0.0],'$\Gamma$'], - [[0.0,0.5,0.5],'$X$'], - [[0.0,0.0,0.0],'$\Gamma$'], - [[0.5,0.0,0.0],'$L$']], [20,20,20]) +nk = 50 +path = Path([ [[0.5,0.5,0.5],'$L$' ], + [[0.0,0.0,0.0],'$\Gamma$' ], + [[0.0,0.5,0.0],'$X$' ], + [[3./8.,3./4.,3./8],'$K$' ], + [[0.0,0.0,0.0],'$\Gamma$' ]], [nk,int(nk*2./sqrt(3.0)),int(nk/sqrt(6.)),int(nk*3./sqrt(3.0)/2.)] ) # Load databases # SAVE database -save = YamboSaveDB.from_db_file(folder='bse_flow/t0/SAVE') +save = YamboSaveDB.from_db_file(folder='bse_calc/SAVE') # Lattice information -lat = YamboLatticeDB.from_db_file(filename='bse_flow/t0/SAVE/ns.db1') +lat = YamboLatticeDB.from_db_file(filename='bse_calc/SAVE/ns.db1') # Exciton database read from db file -yexc = YamboExcitonDB.from_db_file(lat,filename='ndb.BS_diago_Q01',folder='bse_flow/t0/run') +yexc = YamboExcitonDB.from_db_file(lat,filename='ndb.BS_diago_Q01',folder='bse_calc/yambo') print("Ground state energy: %lf" % yexc.eigenvalues[0].real ) print("Intensity: %lf" % (yexc.get_intensities()[0]+yexc.get_intensities()[1]) ) @@ -32,7 +34,7 @@ print("Intensity: %lf" % (yexc.get_intensities()[2]+yexc.get_intensities()[3]) ) # List of states to be merged -states = [3,4] +states = [1,2] # 1. Plot exciton weights in band structure NOT interpolated From e49c7fb5470c47270fcc66142db7f6a2d03c7c51 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Mon, 23 Dec 2019 10:22:05 +0100 Subject: [PATCH 073/497] fixing bug in test analyser --- yambopy/tests/test_yamboanalyse.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/yambopy/tests/test_yamboanalyse.py b/yambopy/tests/test_yamboanalyse.py index 3ea33a42..3a8dca84 100644 --- a/yambopy/tests/test_yamboanalyse.py +++ b/yambopy/tests/test_yamboanalyse.py @@ -53,7 +53,7 @@ def test_yamboanalyse_gw_si(self): [[0.0,0.5,0.5],'X'], [[0.0,0.0,0.0],'G'], [[0.5,0.0,0.0],'L']], [20,20,20]) - ks_bands_path,qp_bands_path = y.get_bands(tags='FFTGvecs',type_calc=('gw'),path=path) + ks_bands_path,qp_bands_path = y.get_bands(tags='FFTGvecs',path_kpoints=path,type_calc=('gw')) qp_bands_path.plot(show=False) def tearDown(self): From 3829c6ff079b4efc16dec2ad32c2180ade205dbd Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Mon, 23 Dec 2019 13:41:17 +0100 Subject: [PATCH 074/497] cleaning all files of elph and rt tutorial --- tutorial/bn/break-symm.py | 63 ------------- tutorial/bn/gkkp_bn.py | 78 ---------------- tutorial/bn/plot-elph.py | 13 --- tutorial/bn/rt_bn.py | 178 ------------------------------------ tutorial/si/break-symm.py | 64 ------------- tutorial/si/elph_pw_si.py | 129 -------------------------- tutorial/si/elph_qp_si.py | 79 ---------------- tutorial/si/gkkp_si.py | 78 ---------------- tutorial/si/kbe-spectra.py | 52 ----------- tutorial/si/map-symm.py | 44 --------- tutorial/si/rt-optics.py | 170 ----------------------------------- tutorial/si/rt_si.py | 179 ------------------------------------- tutorial/si/ypp-rt-si.py | 38 -------- 13 files changed, 1165 deletions(-) delete mode 100644 tutorial/bn/break-symm.py delete mode 100644 tutorial/bn/gkkp_bn.py delete mode 100644 tutorial/bn/plot-elph.py delete mode 100644 tutorial/bn/rt_bn.py delete mode 100644 tutorial/si/break-symm.py delete mode 100644 tutorial/si/elph_pw_si.py delete mode 100644 tutorial/si/elph_qp_si.py delete mode 100644 tutorial/si/gkkp_si.py delete mode 100644 tutorial/si/kbe-spectra.py delete mode 100644 tutorial/si/map-symm.py delete mode 100644 tutorial/si/rt-optics.py delete mode 100644 tutorial/si/rt_si.py delete mode 100644 tutorial/si/ypp-rt-si.py diff --git a/tutorial/bn/break-symm.py b/tutorial/bn/break-symm.py deleted file mode 100644 index d54c1705..00000000 --- a/tutorial/bn/break-symm.py +++ /dev/null @@ -1,63 +0,0 @@ -############################################################################## -# -# Author: Alejandro Molina-Sanchez -# Run real-time simulations with yambo -# -# Warning: Real-time simulations requires several data folders for running -# properly. Before using this scripts compulsively is recommended -# to understand the different run levels. -# -# This script breaks the symmetries of a given nscf run and -# prepares the rt-folder for the RT simulations -# -############################################################################## -#from __future__ import print_function -from sys import argv -from yambopy import * -import argparse - -print ('This script breaks the symmetries of a given nscf run and') -print ('prepares the rt-folder for the RT simulations') -print ('Gives two arguments') -print ('-i: folder with nscf data') -print ('-o: folder for RT simulation') -print ('-p: prefix') -print ('-s: symmetry') -print ('Example: python break-symm.py -i nscf -o rt-100 -p si -s 100') - -parser = argparse.ArgumentParser(description='Map of a double-grid') -parser.add_argument('-i' ,'--input' , help='Folder with nscf data') -parser.add_argument('-o' ,'--output' , help='Folder for RT simulation') -parser.add_argument('-p' ,'--prefix' ,help='Prefix') -parser.add_argument('-s' ,'--symmetry' ,help='Choice symmetry: 100 010 110') -args = parser.parse_args() - -# print ('No folder given') -print ('Folder of nscf data ===>>> ' ,args.input) -print ('Folder of RT simulation ===>>> ' ,args.output) -print ('Prefix ===>>> ' ,args.prefix) -print ('Symmetry ===>>> ' ,args.symmetry) - -nscf_folder = args.input -rt_folder = args.output -prefix = args.prefix -symm = args.symmetry - -# Generation of the database folder - -if os.path.isdir('database'): - os.system('rm -rf database') - -os.system('cd %s/%s.save ; p2y -O ../../database' % (nscf_folder, prefix)) -os.system('cd database; yambo') - -# Breaking of symmetries - -if not os.path.isdir(rt_folder): - if symm == '100': - breaking_symmetries([1,0,0], [0,0,0], rt_folder) - elif symm == '010': - breaking_symmetries([0,1,0], [0,0,0], rt_folder) - elif symm == '110': - breaking_symmetries([1,0,0], [0,1,0], rt_folder) - diff --git a/tutorial/bn/gkkp_bn.py b/tutorial/bn/gkkp_bn.py deleted file mode 100644 index 9f0b1ad9..00000000 --- a/tutorial/bn/gkkp_bn.py +++ /dev/null @@ -1,78 +0,0 @@ -# -# Author: Alejandro Molina-Sanchez -# Obtain the electron-phonon matrix elements for Real-time simulations -# -# -from __future__ import print_function -from yambopy import * -from qepy import * - -ph = 'ph.x' -folder = 'elphon' - -#check if the scf cycle is present -if os.path.isdir('scf/bn.save'): - print('scf calculation found!') -else: - print('scf calculation not found!') - exit() - -#check if the nscf cycle is present -if os.path.isdir('nscf/bn.save'): - print('nscf calculation found!') -else: - print('nscf calculation not found!') - exit() - -# Create a work directory - -os.system('mkdir -p %s'%folder) - -# Input files for the electron-phonon calculation - -phin = PhIn() -phin['prefix'] = "'bn'" -phin['tr2_ph'] = 1.0e-8 -phin['fildyn'] = "'bn.dyn'" -phin['fildvscf'] = "'dvscf'" -phin['iverbosity'] = 1 -phin['ldisp'] = '.true.' -phin['trans'] = '.true.' -phin['electron_phonon'] = "'dvscf'" -phin['nq1'], phin['nq2'], phin['nq3'] = 6, 6, 1 - -phin.write('%s/02ph.in'%folder) # Potential calculation -phin['trans'] = '.false.' -phin['electron_phonon'] = "'yambo'" -phin.write('%s/04elph.in'%folder) # Electron-phonon calculation - -# A. Generation s.dbph_# Files - -# 1. Self-consistent data -os.system('cp -r scf/bn.save %s'%folder) -# 2. Potential dVscf -os.system('cd %s; %s < 02ph.in | tee 02.out'%(folder,ph)) -# 3. Non-self consistent data -os.system('cp -r nscf/bn.save %s/.'%folder) -# 4. Electron-phonon matrix elements -os.system('cd %s; %s < 04elph.in | tee 04.out'%(folder,ph)) - -# B. Generation of the gkkp fragments - -# 1. Database in Yambo -os.system('cd nscf/bn.save; p2y -O ../../%s/ELPH'%folder) -os.system('cp %s/elph_dir/* %s/ELPH'%(folder,folder)) -# 2. Setup yambo -y = YamboIn('yambo_rt -i -V all -Q',folder='%s/ELPH'%folder) -y.arguments.append('BSEscatt') -y.write('%s/ELPH/yambo.in'%folder) -os.system('cd %s/ELPH ; yambo_rt -F yambo.in'%folder) -# 3. Expansion gkkp matrix elements -yp = YamboIn('ypp_ph -g',folder='%s/ELPH'%folder,filename='ypp.in') -yp.arguments.append('GkkpExpand') -yp.write('%s/ELPH/ypp.in'%folder) -os.system('cd %s/ELPH ; ypp_ph -F ypp.in'%folder) -# 4. Moving files to rt -os.system('mkdir -p rt; cd rt ; mkdir -p GKKP') -os.system('mv %s/ELPH/SAVE/ndb.elph* rt/GKKP'%folder) -print('Files ready in folder rt') diff --git a/tutorial/bn/plot-elph.py b/tutorial/bn/plot-elph.py deleted file mode 100644 index 312d70d8..00000000 --- a/tutorial/bn/plot-elph.py +++ /dev/null @@ -1,13 +0,0 @@ -from yambopy import * -from pylab import * - -lattice = YamboLatticeDB(save='rt/SAVE') - -fig = plt.figure() -a = YamboElectronPhononDB(lattice,filename='ndb.elph_gkkp_expanded',folder_gkkp='rt/GKKP',save='rt/SAVE') -a.plot_map(fig,ib1=1,ib2=1,ik1=7,all_phonons=False,size=20,lim=0.25) -plt.show() - -fig = plt.figure() -a.plot_map(fig,ib1=1,ib2=1,ik1=7,all_phonons=True,size=100,lim=0.40) -plt.show() diff --git a/tutorial/bn/rt_bn.py b/tutorial/bn/rt_bn.py deleted file mode 100644 index 6f0521d9..00000000 --- a/tutorial/bn/rt_bn.py +++ /dev/null @@ -1,178 +0,0 @@ -############################################################################## -# -# Author: Alejandro Molina-Sanchez -# Run real-time simulations with yambo -# -# Warning: Real-time simulations requires several data folders for running -# properly. Before using this scripts compulsively is recommended -# to understand the different run levels. -# -# Instructions: -# The dictionary 'job' is a personal choice to store useful instructions. This -# is the serial version but one can add options for running in parallel and -# any other thing. Feel free to play with it. -# calculation : 'collision', 'negf', 'dissipation' -# folder-col : collision data -# folder-run : results (only work if collisions have been previously calculated) -# DG : True or False if we use the double-grid (not yet implemented) -# -# Calculations are done inside the folder rt (feel free to rename it) -# -############################################################################## -#from __future__ import print_function -from yambopy import * -from qepy import * -import argparse -import os - -# Select the run-level : 'collision', 'pump', 'dissipation' -parser = argparse.ArgumentParser(description='Example of real-time simulation') -parser.add_argument('-c' ,'--collisions', action="store_true") -parser.add_argument('-p' ,'--pump', action="store_true") -parser.add_argument('-d' ,'--dissipation',action="store_true") -args = parser.parse_args() - -p2y = 'p2y' -yambo = 'yambo' -yambo_rt = 'yambo_rt' -ypp_rt = 'ypp_rt' -ypp_ph = 'ypp_ph' -folder = 'rt' - -job = dict() -job['folder-run'] = '' # Optional additional job identifier -job['folder-col'] = 'col-hxc' # Collisions folder -job['folder-gkkp'] = 'GKKP' # gkkp folder -job['DG'] = (False,'dg-4x4x4') # Double-grid folder -job['temperature'] = 0.0 # Temperature phonon bath - -# check if the database is present -if not os.path.isdir('database'): - os.mkdir('database') - -#check if the nscf cycle is present -if os.path.isdir('nscf/si.save'): - print('nscf calculation found!') -else: - print('nscf calculation not found!') - exit() - -#check if the SAVE folder is present -if not os.path.isdir('database/SAVE'): - print('preparing yambo database') - os.system('cd nscf/si.save; %s ;%s ; mv SAVE ../../database' % (p2y,yambo)) - -#check if the rt folder is present -if os.path.isdir('%s/SAVE'%folder): - print('Symmetries for carrier dynamics ready') -if not os.path.isdir('%s/SAVE'%folder): - breaking_symmetries([1,0,0],folder=folder) - -if args.collisions: - print 'Collisions' - run = YamboIn('%s -r -e -v hsex'%yambo_rt,folder=folder) -elif args.pump: - print 'Time-dependent with electric field' - run = YamboIn('%s -q p'%yambo_rt,folder=folder) -elif args.dissipation: - print 'Time-dependent with electric field and electron-phonon scattering' - run = YamboIn('%s -s p -q p'%yambo_rt,folder=folder) -else: - print 'Invalid calculation type' - exit() - -run['DBsIOoff']= "J G" # [IO] Space-separated list of DB with NO I/O. DB=(DIP,X,HF,COLLs,J,GF,CARRIERs,W,SC,BS,ALL) - -# Collision variables -if args.collisions: - run['HXC_Potential'] = 'HARTREE+SEX' - run['COLLBands'] = [2,7] # Electron-Hole states - - run['FFTGvecs'] = [5,'Ha'] - run['NGsBlkXs'] = [800,'mHa'] - run['BndsRnXs' ] = [1,20] # Static screening - - run['HARRLvcs'] = [5,'Ha'] # Hartree term: Equivalent to BSENGexx in the BSE run-level - run['EXXRLvcs'] = [800,'mHa'] # Forck term: Equivalent to BSENGBlk in the BSE run-level - run['CORRLvcs'] = [800,'mHa'] # Correlation term: Not appearing in BSE. - - run.arguments.append('ALLGHAR') - - run['RandQpts'] = 1000000 - run.write('%s/03_COLLISION'%folder) - -# Common time-dependent variable -if args.pump or args.dissipation: - run['RTBands'] = [2,7] # Electron-Hole states - run['GfnQP_Wv'] = [0.05,0.00,0.00] # Constant damping valence - run['GfnQP_Wc'] = [0.05,0.00,0.00] # Constant damping conduction - run['GfnQP_E'] = [0.00, 1.00, 1.00] # [EXTQP BSK BSS] E parameters (c/v) eV|adim|adim - run['HXC_Potential'] = 'HARTREE+SEX' - # Time-propagation - run['RTstep'] = [ 100.0,'as'] - run['NETime'] = [ 1.0,'ps'] - run['Integrator'] = "RK2 RWA" - run['IOtime'] = [ [ 1.000, 1.000, 5.000], 'fs' ] - # Pump Pulse - run['Field1_Int'] = [ 10.0, 'kWLm2'] # Intensity pulse - run['Field1_Dir'] = [1.0,0.0,0.0] # Polarization pulse - run['Field1_Dir_circ'] = [0.0,1.0,0.0] # Polarization pulse - run['Field1_pol'] = "linear" # Polarization type (linear or circular) - run['Field1_kind'] = "QSSIN" # [RT Field1] Kind(SIN|RES|ANTIRES|GAUSS|DELTA|QSSIN) - run['Field1_Damp'] = [ 75,'fs'] - run['Field1_Freq'] = [[2.23,2.23],'eV'] - -# Pumping with finite pulse and electron-phonon dissipation -if args.dissipation: -# Interpolation - run['LifeExtrapSteps'] = [ [5.0,5.0], 'fs' ] - run['ElPhModes'] = [ 1, 6] - run['BoseTemp'] = [ job['temperature'], 'K'] - run.arguments.append('LifeExtrapolation') - -# Submission in serial - -# Collisions - -if args.collisions: - print('running yambo-collision') - os.system('cd %s; %s -F 03_COLLISION -J %s'%(folder,yambo_rt,job['folder-col'])) - -# Dynamics without dissipation and without/with Double Grid - -if args.pump: - print('running pumping with finite pulse') - run.write('%s/04_PUMP'%folder) - if run['Field1_kind'] == 'DELTA': - jobname = '%s%s-%.0e' % (job['folder-run'], run['Field1_kind'], run['Field1_Int'][0] ) - else: - jobname = '%s%s-%.0e-%sfs-%seV-%sK' % ( job['folder-run'], run['Field1_kind'],run['Field1_Int'][0], run['Field1_Damp'][0], run['Field1_Freq'][0][0],job['temperature'] ) - print('running NEGF in folder: %s' % job['folder-run']) - if job['DG'][0]: - jobname+='-DG' - print('with Double Grid from folder %s'%job['DG'][1]) - print ('cd %s; %s -F 04_PUMP -J \'%s,%s,%s\' -C %s'%(folder,yambo_rt,jobname,job['folder-col'],job['DG'][1],jobname)) - os.system ('cd %s; %s -F 04_PUMP -J \'%s,%s,%s\' -C %s'%(folder,yambo_rt,jobname,job['folder-col'],job['DG'][1],jobname)) - else: - print 'cd %s ; %s -F 04_PUMP -J \'%s,%s\' -C %s'%(folder,yambo_rt,jobname,job['folder-col'],jobname) - os.system ('cd %s; %s -F 04_PUMP -J \'%s,%s\' -C %s'%(folder,yambo_rt,jobname,job['folder-col'],jobname)) - -# Time-dependent with a pulse and dissipation and without/with Double Grid - -if args.dissipation: - run.write('%s/05_DISS'%folder) - print('running pumping with finite pulse and with electron-phonon scattering') - print('this run level needs the GKKP folder to run') - job['folder-run'] += 'dneq' - if run['Field1_kind'] == 'DELTA': - jobname = '%s%s-%.0e' % (job['folder-run'], run['Field1_kind'], run['Field1_Int'][0] ) - else: - jobname = '%s%s-%.0e-%sfs-%seV-%sK' % ( job['folder-run'], run['Field1_kind'],run['Field1_Int'][0], run['Field1_Damp'][0], run['Field1_Freq'][0][0],job['temperature'] ) - if job['DG'][0]: - jobname+='-DG' - print('with Double Grid from folder %s'%job['DG'][1]) - print('%s -F 05_DISS -J \'%s,%s,%s,%s\''%(yambo_rt,jobname,job['folder-col'],job['folder-gkkp'],job['DG'][1])) - os.system('cd %s; %s -F 05_DISS -J \'%s,%s,%s,%s\''%(folder,yambo_rt,jobname,job['folder-col'],job['folder-gkkp'],job['DG'][1])) - else: - print 'cd %s; %s -F 05_DISS -J \'%s,%s,%s\' -C %s'%(folder,yambo_rt,jobname,job['folder-col'],job['folder-gkkp'],jobname) - os.system( 'cd %s; %s -F 05_DISS -J \'%s,%s,%s\' -C %s'%(folder,yambo_rt,jobname,job['folder-col'],job['folder-gkkp'],jobname) ) diff --git a/tutorial/si/break-symm.py b/tutorial/si/break-symm.py deleted file mode 100644 index efb2afc8..00000000 --- a/tutorial/si/break-symm.py +++ /dev/null @@ -1,64 +0,0 @@ -from __future__ import print_function -############################################################################## -# -# Author: Alejandro Molina-Sanchez -# Run real-time simulations with yambo -# -# Warning: Real-time simulations requires several data folders for running -# properly. Before using this scripts compulsively is recommended -# to understand the different run levels. -# -# This script breaks the symmetries of a given nscf run and -# prepares the rt-folder for the RT simulations -# -############################################################################## -#from __future__ import print_function -from sys import argv -from yambopy import * -import argparse - -print ('This script breaks the symmetries of a given nscf run and') -print ('prepares the rt-folder for the RT simulations') -print ('Gives two arguments') -print ('-i: folder with nscf data') -print ('-o: folder for RT simulation') -print ('-p: prefix') -print ('-s: symmetry') -print ('Example: python break-symm.py -i nscf -o rt-100 -p si -s 100') - -parser = argparse.ArgumentParser(description='Map of a double-grid') -parser.add_argument('-i' ,'--input' , help='Folder with nscf data') -parser.add_argument('-o' ,'--output' , help='Folder for RT simulation') -parser.add_argument('-p' ,'--prefix' ,help='Prefix') -parser.add_argument('-s' ,'--symmetry' ,help='Choice symmetry: 100 010 110') -args = parser.parse_args() - -# print ('No folder given') -print(('Folder of nscf data ===>>> ' ,args.input)) -print(('Folder of RT simulation ===>>> ' ,args.output)) -print(('Prefix ===>>> ' ,args.prefix)) -print(('Symmetry ===>>> ' ,args.symmetry)) - -nscf_folder = args.input -rt_folder = args.output -prefix = args.prefix -symm = args.symmetry - -# Generation of the database folder - -if os.path.isdir('database'): - os.system('rm -rf database') - -os.system('cd %s/%s.save ; p2y -O ../../database' % (nscf_folder, prefix)) -os.system('cd database; yambo') - -# Breaking of symmetries - -if not os.path.isdir(rt_folder): - if symm == '100': - breaking_symmetries([1,0,0], [0,0,0], rt_folder) - elif symm == '010': - breaking_symmetries([0,1,0], [0,0,0], rt_folder) - elif symm == '110': - breaking_symmetries([1,0,0], [0,1,0], rt_folder) - diff --git a/tutorial/si/elph_pw_si.py b/tutorial/si/elph_pw_si.py deleted file mode 100644 index c4c5048f..00000000 --- a/tutorial/si/elph_pw_si.py +++ /dev/null @@ -1,129 +0,0 @@ -from __future__ import print_function -############################################################################# -# -# Author: Alejandro Molina-Sanchez -# Run electron-phonon calculations using Yambo -# -# This script run QE to obtain the electron-phonon matrix elements to -# be used by Yambo -# -# Calculations are done inside the folder elphon -# -############################################################################## -#from __future__ import print_function -from builtins import range -from yambopy import * -from qepy import * -from numpy import loadtxt,ones - -yambo_ph = 'yambo_ph' -ypp_ph = 'ypp_ph' -ph = 'ph.x' - -folder_ph = 'work' -folder_ya = 'elphon' -nq = 10 - -# check if the database is present -if not os.path.isdir('database'): - os.mkdir('database') - -#check if the nscf cycle is present -if os.path.isdir('nscf/si.save'): - print('nscf calculation found!') -else: - print('nscf calculation not found!') - exit() - -#check if the SAVE folder is present -if not os.path.isdir('database/SAVE'): - print('preparing yambo database') - os.system('cd nscf/si.save; p2y') - os.system('cd nscf/si.save; yambo') - os.system('mv nscf/si.save/SAVE database') - -os.system('mkdir -p %s'%folder_ph) - -#if not os.path. ramdom -def qpoint_generation(nqpoints): - if os.path.isfile('%s/qlist.dat'%folder_ph): - print('List of q-points already exists') - return loadtxt('%s/qlist.dat'%folder_ph) - else: - print('creating random list of q-points') - ypp = YamboIn('ypp_ph -k r',folder='database',filename='ypp.in') - ypp['cooOut'] = "alat" - ypp['BZ_random_Nk']= nqpoints - ypp.arguments.append('NoWeights') - ypp.write('database/ypp.in') - os.system('cd database; %s -F ypp.in'%ypp_ph) - q = ones((nqpoints,4)) - q[:,:-1] = loadtxt('database/o.random_k_pts') - q[0] = [ 0.0, 0.0, 0.0, 1.0] - os.system('rm database/ypp.in') - os.system('rm database/o.random_k_pts') - f = open('%s/qlist.dat'%folder_ph,'w') - for iq in q: - f.write('%12.8f '*4%tuple(iq) + '\n') - f.close() - print('List of q-random points in alat units') - return q - -# Number of random qpoints - -qlist = qpoint_generation(nq) - -phin = PhIn() -phin['prefix'] = "'si'" -phin['tr2_ph'] = 1.0e-5 -phin['fildyn'] = "'si.dyn'" -phin['fildvscf'] = "'dvscf'" -phin['iverbosity'] = 1 -phin['ldisp'] = '.false.' -phin['trans'] = '.true.' -phin['qplot'] = '.true.' -phin['electron_phonon'] = "'dvscf'" -phin.qpoints = qlist - -# A. Writing files for ph.x - -phin.write('%s/02ph.in'%folder_ph) # Potential calculation -phin['trans'] = '.false.' -phin['electron_phonon'] = "'yambo'" -phin.write('%s/04elph.in'%folder_ph) # Electron-phonon calculation - -# B. Generation s.dbph_# Files (check if they exist) - -qcount = 0 -for iq in range(1,nq+1): - print('s.dbph_%06d'%iq) - if os.path.isfile('%s/elph_dir/s.dbph_%06d'%(folder_ph,iq)): - qcount += 1 -if qcount == nq: - print('El-ph matrix already calculated') -else: - # 1. Self-consistent data - os.system('cp -r scf/si.save %s'%folder_ph) - # 2. Potential dVscf - os.system('cd %s; %s < 02ph.in | tee 02.out'%(folder_ph,ph)) - # 3. Non-self consistent data - os.system('cp -r nscf/si.save %s/.'%folder_ph) - # 4. Electron-phonon matrix elements - os.system('cd %s; %s < 04elph.in | tee 04.out'%(folder_ph,ph)) - -# C. Generation El-Ph DBs for yambo - -os.system('mkdir -p %s'%folder_ya) -if not os.path.isdir('%s/SAVE'%folder_ya): - os.system('mkdir %s/SAVE'%folder_ya) - os.system('cp -r database/SAVE/ns.* %s/SAVE/.'%folder_ya) - os.system('cp %s/elph_dir/s.dbph* %s/.' %(folder_ph,folder_ya)) - -if not os.path.isfile('%s/SAVE/ndb.elph_gkkp'%folder_ya): - yin = YamboIn('yambo_ph -i -V kpt',folder=folder_ya,filename='yambo.in') - yin.arguments.append('MinusQ') - yin.write('%s/init.in'%folder_ya) - os.system('cd %s ; yambo_ph -F init.in'%folder_ya) - - ypp = YamboIn('ypp_ph -g',folder=folder_ya,filename='ypp.in') - os.system('cd %s; ypp_ph'%folder_ya) diff --git a/tutorial/si/elph_qp_si.py b/tutorial/si/elph_qp_si.py deleted file mode 100644 index 9f09cd65..00000000 --- a/tutorial/si/elph_qp_si.py +++ /dev/null @@ -1,79 +0,0 @@ -from __future__ import print_function -############################################################################# -# -# Author: Alejandro Molina-Sanchez -# Run electron-phonon calculations using Yambo -# -# Calculations are done inside the folder elphon -# -############################################################################## -#from __future__ import print_function -from yambopy import * -from qepy import * -from numpy import loadtxt,ones -import argparse - -#parse options -parser = argparse.ArgumentParser(description='Convergence test of the colomb cutoff') -parser.add_argument('-r' ,'--run', action="store_true", help='Run the calculation') -parser.add_argument('-p' ,'--plot', action="store_true", help='Run the analysis') -parser.add_argument('-a' ,'--advanced', action="store_true", help='Run the analysis') -args = parser.parse_args() - -yambo_ph = 'yambo_ph' -ypp_ph = 'ypp_ph' - -folder_ya = 'elphon' - -temperature = [0,500] - -# A. Run QPs El-Ph correction -if args.run: - - # Check the existence of el-ph matrix elements - if not os.path.isdir('%s/SAVE'%folder_ya): - print('Electron-phonon matrix elemenst are missing...') - print('Run script elph_pw_si.py') - exit() - - # Generatio of yambo input-file - yqp = YamboIn('yambo_ph -g n -c p',folder=folder_ya,filename='yambo.in') - ysf = YamboIn('yambo_ph -g g -c p',folder=folder_ya,filename='yambo.in') - yqp.arguments.append('ExtendOut') - - # Calculation changing temperature - for T in temperature: - # QP correction - yqp['BoseTemp'] = [ T, 'K' ] - # Spectral Functions - ysf['BoseTemp'] = [ T, 'K' ] - ysf['QPkrange'] = [ 1, 1, 4, 5 ] - ysf['GEnRnge'] = [ [-5, 5], 'eV' ] - ysf['GEnSteps'] = 500 - yqp.write('%s/qp-%dK.in'% (folder_ya,T)) - ysf.write('%s/sf-%dK.in'% (folder_ya,T)) - os.system('cd %s; yambo_ph -F qp-%dK.in -J qp-%dK'%(folder_ya,T,T)) - os.system('cd %s; yambo_ph -F sf-%dK.in -J sf-%dK'%(folder_ya,T,T)) - -# B. Analysis - - #pack the files in .json files -if args.plot: - pack_files_in_folder(folder_ya) - #plot the results using yambo analyser - ya = YamboAnalyser() - print('plot QPs corrections') - ya.plot_qp_correction('qp') - #path = [[[0.5, 0, 0],'L'], - # [[ 0, 0, 0],'$\Gamma$'], - # [[ 0, 0.5, 0.5],'X'], - # [[1.0, 1.0, 1.0],'$\Gamma$']] - #ya.plot_gw_path('qp',path,cols=(3,)) - print('plot Spectral Functions') - ya.plot_spectral_function('band') - -# C. Advance options - -if args.advanced: - # Run - yqp.arguments.append('WRgFsq') diff --git a/tutorial/si/gkkp_si.py b/tutorial/si/gkkp_si.py deleted file mode 100644 index 82e7460e..00000000 --- a/tutorial/si/gkkp_si.py +++ /dev/null @@ -1,78 +0,0 @@ -# -# Author: Alejandro Molina-Sanchez -# Obtain the electron-phonon matrix elements for Real-time simulations -# -# -from __future__ import print_function -from yambopy import * -from qepy import * - -ph = 'ph.x' -folder = 'elphon' - -#check if the scf cycle is present -if os.path.isdir('scf/si.save'): - print('scf calculation found!') -else: - print('scf calculation not found!') - exit() - -#check if the nscf cycle is present -if os.path.isdir('nscf/si.save'): - print('nscf calculation found!') -else: - print('nscf calculation not found!') - exit() - -# Create a work directory - -os.system('mkdir -p %s'%folder) - -# Input files for the electron-phonon calculation - -phin = PhIn() -phin['prefix'] = "'si'" -phin['tr2_ph'] = 1.0e-8 -phin['fildyn'] = "'si.dyn'" -phin['fildvscf'] = "'dvscf'" -phin['iverbosity'] = 1 -phin['ldisp'] = '.true.' -phin['trans'] = '.true.' -phin['electron_phonon'] = "'dvscf'" -phin['nq1'], phin['nq2'], phin['nq3'] = 2, 2, 2 - -phin.write('%s/02ph.in'%folder) # Potential calculation -phin['trans'] = '.false.' -phin['electron_phonon'] = "'yambo'" -phin.write('%s/04elph.in'%folder) # Electron-phonon calculation - -# A. Generation s.dbph_# Files - -# 1. Self-consistent data -os.system('cp -r scf/si.save %s'%folder) -# 2. Potential dVscf -os.system('cd %s; %s < 02ph.in | tee 02.out'%(folder,ph)) -# 3. Non-self consistent data -os.system('cp -r nscf/si.save %s/.'%folder) -# 4. Electron-phonon matrix elements -os.system('cd %s; %s < 04elph.in | tee 04.out'%(folder,ph)) - -# B. Generation of the gkkp fragments - -# 1. Database in Yambo -os.system('cd nscf/si.save; p2y -O ../../%s/ELPH'%folder) -os.system('cp %s/elph_dir/* %s/ELPH'%(folder,folder)) -# 2. Setup yambo -y = YamboIn.from_runlevel('yambo_rt -i -V all -Q',folder='%s/ELPH'%folder) -y.arguments.append('BSEscatt') -y.write('%s/ELPH/yambo.in'%folder) -os.system('cd %s/ELPH ; yambo_rt -F yambo.in'%folder) -# 3. Expansion gkkp matrix elements -yp = YamboIn.from_runlevel('ypp_ph -g',folder='%s/ELPH'%folder,filename='ypp.in') -yp.arguments.append('GkkpExpand') -yp.write('%s/ELPH/ypp.in'%folder) -os.system('cd %s/ELPH ; ypp_ph -F ypp.in'%folder) -# 4. Moving files to rt -os.system('mkdir -p rt; cd rt ; mkdir -p GKKP') -os.system('mv %s/ELPH/SAVE/ndb.elph* rt/GKKP'%folder) -print('Files ready in folder rt') diff --git a/tutorial/si/kbe-spectra.py b/tutorial/si/kbe-spectra.py deleted file mode 100644 index 65bf0775..00000000 --- a/tutorial/si/kbe-spectra.py +++ /dev/null @@ -1,52 +0,0 @@ -from __future__ import print_function -############################################################################## -# -# Author: Alejandro Molina-Sanchez -# Run real-time simulations with yambo -# -# Warning: Real-time simulations requires several data folders for running -# properly. Before using this scripts compulsively is recommended -# to understand the different run levels. -# -# This script plots the KBE (delta-pulse) and BSE spectra -# -############################################################################## -from yambopy import * -from schedulerpy import * -import sys -import argparse -from numpy import loadtxt - -print('-f Folder containing the rt simulation') -print('-b Folder containing the bse simulation') -print('-j Jobname of the rt simulation') -print('-s Jobname of bse simulation') - -parser = argparse.ArgumentParser(description='Map of a double-grid') -parser.add_argument('-f' ,'--folder' ,help='Folder containing the rt simulation') -parser.add_argument('-b' ,'--bsefolder',help='Folder containing the bse simulation') -parser.add_argument('-j' ,'--jobname' ,help='Jobname of the rt simulation') -parser.add_argument('-s' ,'--bsename' ,help='Jobname of bse simulation') - -args = parser.parse_args() - -folder = args.folder -jobname = args.jobname -bsefolder = args.bsefolder -bsename = args.bsename - -run = YamboIn('ypp_rt -t X -V all',folder=folder,filename='ypp.in') -run['EnRngeRt'] = [ [0,10], 'eV'] -run['ETStpsRt'] = 1000 -run.arguments.append('SkipJP_IO') -run.write('%s/ypp.in' % folder) -os.system('cd %s; ypp_rt -F ypp.in -J %s' % (folder,jobname)) - -kbe = loadtxt('%s/o-%s.YPP-eps_along_E' % (folder,jobname)) -bse = loadtxt('%s/o-%s.eps_q1_diago_bse' % (bsefolder,bsename)) - -plt.plot(kbe[:,0],kbe[:,1],label='KBE') -plt.plot(bse[:,0],bse[:,1],label='BSE') - -plt.legend() -plt.show() diff --git a/tutorial/si/map-symm.py b/tutorial/si/map-symm.py deleted file mode 100644 index 3c83a55e..00000000 --- a/tutorial/si/map-symm.py +++ /dev/null @@ -1,44 +0,0 @@ -from __future__ import print_function -############################################################################## -# -# Author: Alejandro Molina-Sanchez -# Run real-time simulations with yambo -# -# Warning: Real-time simulations requires several data folders for running -# properly. Before using this scripts compulsively is recommended -# to understand the different run levels. -# -# This script map a dense grid to a coarse grid -# -############################################################################## -#from __future__ import print_function -from sys import argv -from yambopy import * -import argparse - -print ('This script map a fine grid to a coarse grid.') -print ('It requires three arguments') -print ('1: -i folder with the fine grid') -print ('2: -o folder of the RT simulation') -print ('3: -dg name for the folder hosting the double-grid') - -parser = argparse.ArgumentParser(description='Map of a double-grid') -parser.add_argument('-i' ,'--input' , help='Folder containing the SAVE folder of the double grid') -parser.add_argument('-o' ,'--output' , help='Output folder (contains the rt simulation SAVE)') -parser.add_argument('-dg' ,'--folder_dg',help='Folder containing the mapped double grid') -args = parser.parse_args() - -print(args.input) -print(args.output) -print(args.folder_dg) -folder_in = args.input -folder_out = args.output -folder_dg = args.folder_dg - -sym = YamboIn.from_runlevel('ypp_rt -m',folder=folder_out,filename='ypp.in') -sym['DbGd_DB1_paths']= [ ["'../%s'" % folder_in], '' ] -sym.arguments.append('noBZExpand') -sym.write('%s/map-dg.in' % (folder_out)) -os.system('cd %s; ypp_rt -F map-dg.in' % (folder_out)) -os.system('cd %s; mkdir -p %s; mv SAVE/ndb.Double_Grid %s/' % (folder_out, folder_dg, folder_dg)) - diff --git a/tutorial/si/rt-optics.py b/tutorial/si/rt-optics.py deleted file mode 100644 index 93152f0b..00000000 --- a/tutorial/si/rt-optics.py +++ /dev/null @@ -1,170 +0,0 @@ -from __future__ import print_function -######################################################### -# YAM(BO)PY(THON) Library -# -# Generation of Yambo input files using python -# -# Authors: A Molina-Sanchez, HPC Miranda -# -# January 2016 -######################################################### -# Calculation of COHSEX corrections for different times -# Author: Alejandro Molina-Sanchez -# Run real-time simulations with yambo -######################################################### - -######################################################### -#from __future__ import print_function -from yambopy import * -from qepy import * - -yambo_rt = 'yambo_rt' -ypp_rt = 'ypp_rt' -yambo_module = 'devel-5420' - -Set = 'M' # C: Cohsex, M: Merging, B: BSE -BSRTmode = 'XRK' # X: Screening, R: Residuals, K: Kernel -CSRTmode = 'XG' # X: Screening, G: GFs -QPdata = 'N' # E: Equilibrium QPs, N: Non-Equilibrium QPs - -cs_nodes = 4 -cs_cores = 12 -bs_nodes = 4 -bs_cores = 12 - -time_probe = [0,500,1000] -source = 'Diss' -exc_pump = 1.71 -damp_pump = 70 - -dir_pump = '../RT/FixSymm/%s-1e+05-%dfs-%.2feV' % ( source, damp_pump, exc_pump) -link_pump = 'Freq%.2feV-Damp%dfs-%s' % ( exc_pump, damp_pump, source) - -# Check RT simulations exists - -print('Checking link...') -if not os.path.isdir(link_pump): - os.system('ln -s ' + dir_pump + ' ' + link_pump) - -# A. Cohsex Step - -# Select the Yambo Run-level -dir_inputs = 'inputs' -os.system('mkdir -p %s'%dir_inputs) -cs = YamboIn.from_runlevel('%s -r -p c -g n'%yambo_rt) # NEQ COHSEX -#coulomb cutoff -cs['DBsIOoff'] = 'DIP' -cs['RandQpts'] = 1000000 -cs['RandGvec'] = [ 1, 'RL' ] -cs['CUTGeo'] = "box z" -cs['CUTBox'] = [ 0, 0, 38.0] -# Common variables -cs['FFTGvecs'] = [ 15 , 'Ha' ] -cs['EXXRLvcs'] = [ 15 , 'Ha' ] -cs['NGsBlkXs'] = [ 1200 , 'mHa' ] -cs['BndsRnXs'] = [1,70] -cs['QPkrange'] = [1,91,25,28] -#paralelization -cs['X_all_q_ROLEs'] = 'q.k.c.v' -cs['X_all_q_CPU'] = '1.48.1.1' -cs['SE_ROLEs'] = 'q.qp.b' -cs['SE_CPU'] = '1.48.1' -# Flags -cs.arguments.append('ExtendOut') - -# B. Merging DBs Steps - -db = YamboIn.from_runlevel('ypp_rt -q m',filename='ypp.in') -db['Z_input'] = 1.0 -db['Actions_and_names'] = [['\"C\"', '\"./COHSEX-T0/ndb.QP\"', '\n\"N\"', '', '\n\"E\"', '\"./GW/ndb.QP\"'],''] - -# C. Bethe-Salpeter Step -bs = YamboIn.from_runlevel('%s -r -b -o b -k sex -y d -Q'%yambo_rt) # BS -bs['DBsIOoff'] = 'DIP' -bs['RandQpts'] = 1000000 -bs['RandGvec'] = [ 1, 'RL' ] -bs['CUTGeo'] = "box z" -bs['CUTBox'] = [ 0.00, 0.00, 38.0] -# Common variables -bs['FFTGvecs'] = [ 15 , 'Ha' ] -bs['BSENGexx'] = [ 15 , 'Ha' ] -bs['BSENGBlk'] = [ 1200 , 'mHa' ] -bs['NGsBlkXs'] = [ 1200 , 'mHa' ] -bs['BndsRnXs'] = [1 ,70] -bs['BSEBands'] = [25,28] - -bs['BSEmod'] = "resonant" -bs['BSSmod'] = "d" -bs['BEnRange'] = [ [0.0 , 5.0] , 'eV' ] # Energy range spectra -bs['BDmRange'] = [ [0.05 , 0.05] , 'eV' ] # Width -bs['BEnSteps'] = 1000 # Energy steps -bs.arguments.append('WRbsWF') -bs['X_all_q_ROLEs'] = 'q.k.c.v' -bs['X_all_q_CPU'] = '1.48.1.1' -bs['BS_ROLEs'] = 'k.eh.t' -bs['BS_CPU'] = '48.1.1' - -if 'C' in Set: -# Carriers database NEQ COHSEX - for time in time_probe: - if CSRTmode == 'X': - cs['XfnRTdb'] = 'f @ %d fs < ./%s/ndb.RT_carriers' % ( time , link_pump ) - elif CSRTmode == 'G': - cs['GfnRTdb'] = 'f @ %d fs < ./%s/ndb.RT_carriers' % ( time , link_pump ) - elif CSRTmode == 'XG': - cs['XfnRTdb'] = 'f @ %d fs < ./%s/ndb.RT_carriers' % ( time , link_pump ) - cs['GfnRTdb'] = 'f @ %d fs < ./%s/ndb.RT_carriers' % ( time , link_pump ) - else: - print('Error in the RT run level') - exit() - namecs = 'cohsex-%s-%s%.2feV-damp%dfs-t%dfs' % ( CSRTmode, source, exc_pump, damp_pump, time ) - cs.write('%s/%s.in' %(dir_inputs,namecs)) - yambo = oarsub(nodes=cs_nodes,core=cs_cores,dependent=0,name='yambo_bse',walltime="10:00:00") - yambo.add_command('module load yambo/%s'%yambo_module) - yambo.add_command('mpirun -hostfile \$OAR_NODEFILE %s -F %s/%s.in -J %s -C %s'%(yambo_rt,dir_inputs,namecs,namecs,namecs)) - yambo.run() - yambo.clean() - -# Merging database - -if 'M' in Set: - for time in time_probe: - namecs = 'cohsex-%s-%s%.2feV-damp%dfs-t%dfs' % ( CSRTmode, source, exc_pump, damp_pump, time ) - merged_file = 'merged-%s-%s%.2feV-damp%dfs-t%dfs' % ( CSRTmode, source, exc_pump, damp_pump, time ) - db['Actions_and_names'][0][3] = '\"./%s/ndb.QP\"'%namecs - db.write('%s/%s-merging.in'% (dir_inputs,namecs)) - os.system('%s -F %s/%s-merging.in -J %s'% (ypp_rt,dir_inputs,namecs,merged_file)) - -# Carriers database BS - -if 'B' in Set: - for time in time_probe: - if 'X' in BSRTmode: - bs['XfnRTdb'] = 'f @ %d fs < ./%s/ndb.RT_carriers' % ( time , link_pump ) - if 'R' in BSRTmode: - bs['RfnRTdb'] = 'f @ %d fs < ./%s/ndb.RT_carriers' % ( time , link_pump ) - if 'K' in BSRTmode: - bs['KfnRTdb'] = 'f @ %d fs < ./%s/ndb.RT_carriers' % ( time , link_pump ) - if 'E' in QPdata: - bs['KfnQPdb'] = 'E < ./GW/ndb.QP' # GW - namebs = 'bse-%s-%s-%s%.2feV-damp%dfs-t%dfs' % ( BSRTmode, QPdata, source, exc_pump, damp_pump, time ) - if 'N' in QPdata: - namebs = 'bse-%s-%s-%s%.2feV-damp%dfs-t%dfs' % ( BSRTmode, CSRTmode, source, exc_pump, damp_pump, time ) - name_merged = 'merged-%s-%s%.2feV-damp%dfs-t%dfs' % ( CSRTmode, source, exc_pump, damp_pump, time ) - bs['KfnQPdb'] = 'E < ./%s/ndb.QP' % name_merged # GW + NEQ_COHSEX - EQ_COHSEX - bs.write('%s/%s.in' %(dir_inputs,namebs)) - yambo = oarsub(nodes=bs_nodes,core=bs_cores,dependent=0,name='yambo_bse',walltime="10:00:00") - yambo.add_command('module load yambo/%s'%yambo_module) - yambo.add_command('mpirun -hostfile \$OAR_NODEFILE %s -F %s/%s.in -J %s -C %s'%(yambo_rt,dir_inputs,namebs,namebs,namebs)) - yambo.run() - -# Submission -#create job files -print('running calculation...') -print('Pump pulse features:') -print('Type of calculations %s' % Set) -print('Type of dynamics: %s ' % source) -print('Frequency: %.2f eV' % exc_pump) -print('Damping: %d fs' % damp_pump) -#print 'Time: %d fs' % time_probe -print(' ') diff --git a/tutorial/si/rt_si.py b/tutorial/si/rt_si.py deleted file mode 100644 index bc56f6c2..00000000 --- a/tutorial/si/rt_si.py +++ /dev/null @@ -1,179 +0,0 @@ -from __future__ import print_function -############################################################################## -# -# Author: Alejandro Molina-Sanchez -# Run real-time simulations with yambo -# -# Warning: Real-time simulations requires several data folders for running -# properly. Before using this scripts compulsively is recommended -# to understand the different run levels. -# -# Instructions: -# The dictionary 'job' is a personal choice to store useful instructions. This -# is the serial version but one can add options for running in parallel and -# any other thing. Feel free to play with it. -# calculation : 'collision', 'negf', 'dissipation' -# folder-col : collision data -# folder-run : results (only work if collisions have been previously calculated) -# DG : True or False if we use the double-grid (not yet implemented) -# -# Calculations are done inside the folder rt (feel free to rename it) -# -############################################################################## -#from __future__ import print_function -from yambopy import * -from qepy import * -import argparse -import os - -# Select the run-level : 'collision', 'pump', 'dissipation' -parser = argparse.ArgumentParser(description='Example of real-time simulation') -parser.add_argument('-c' ,'--collisions', action="store_true") -parser.add_argument('-p' ,'--pump', action="store_true") -parser.add_argument('-d' ,'--dissipation',action="store_true") -args = parser.parse_args() - -p2y = 'p2y' -yambo = 'yambo' -yambo_rt = 'yambo_rt' -ypp_rt = 'ypp_rt' -ypp_ph = 'ypp_ph' -folder = 'rt' - -job = dict() -job['folder-run'] = '' # Optional additional job identifier -job['folder-col'] = 'col-hxc' # Collisions folder -job['folder-gkkp'] = 'GKKP' # gkkp folder -job['DG'] = (False,'dg-4x4x4') # Double-grid folder -job['temperature'] = 0.0 # Temperature phonon bath - -# check if the database is present -if not os.path.isdir('database'): - os.mkdir('database') - -#check if the nscf cycle is present -if os.path.isdir('nscf/si.save'): - print('nscf calculation found!') -else: - print('nscf calculation not found!') - exit() - -#check if the SAVE folder is present -if not os.path.isdir('database/SAVE'): - print('preparing yambo database') - os.system('cd nscf/si.save; %s ;%s ; mv SAVE ../../database' % (p2y,yambo)) - -#check if the rt folder is present -if os.path.isdir('%s/SAVE'%folder): - print('Symmetries for carrier dynamics ready') -if not os.path.isdir('%s/SAVE'%folder): - breaking_symmetries([1,0,0],folder=folder) - -if args.collisions: - print('Collisions') - run = YamboIn('%s -r -e -v hsex'%yambo_rt,folder=folder) -elif args.pump: - print('Time-dependent with electric field') - run = YamboIn('%s -q p'%yambo_rt,folder=folder) -elif args.dissipation: - print('Time-dependent with electric field and electron-phonon scattering') - run = YamboIn('%s -s p -q p'%yambo_rt,folder=folder) -else: - print('Invalid calculation type') - exit() - -run['DBsIOoff']= "J G" # [IO] Space-separated list of DB with NO I/O. DB=(DIP,X,HF,COLLs,J,GF,CARRIERs,W,SC,BS,ALL) - -# Collision variables -if args.collisions: - run['HXC_Potential'] = 'HARTREE+SEX' - run['COLLBands'] = [2,7] # Electron-Hole states - - run['FFTGvecs'] = [5,'Ha'] - run['NGsBlkXs'] = [800,'mHa'] - run['BndsRnXs' ] = [1,20] # Static screening - - run['HARRLvcs'] = [5,'Ha'] # Hartree term: Equivalent to BSENGexx in the BSE run-level - run['EXXRLvcs'] = [800,'mHa'] # Forck term: Equivalent to BSENGBlk in the BSE run-level - run['CORRLvcs'] = [800,'mHa'] # Correlation term: Not appearing in BSE. - - run.arguments.append('ALLGHAR') - - run['RandQpts'] = 1000000 - run.write('%s/03_COLLISION'%folder) - -# Common time-dependent variable -if args.pump or args.dissipation: - run['RTBands'] = [2,7] # Electron-Hole states - run['GfnQP_Wv'] = [0.05,0.00,0.00] # Constant damping valence - run['GfnQP_Wc'] = [0.05,0.00,0.00] # Constant damping conduction - run['GfnQP_E'] = [0.00, 1.00, 1.00] # [EXTQP BSK BSS] E parameters (c/v) eV|adim|adim - run['HXC_Potential'] = 'HARTREE+SEX' - # Time-propagation - run['RTstep'] = [ 100.0,'as'] - run['NETime'] = [ 1.0,'ps'] - run['Integrator'] = "RK2 RWA" - run['IOtime'] = [ [ 1.000, 1.000, 5.000], 'fs' ] - # Pump Pulse - run['Field1_Int'] = [ 10.0, 'kWLm2'] # Intensity pulse - run['Field1_Dir'] = [1.0,0.0,0.0] # Polarization pulse - run['Field1_Dir_circ'] = [0.0,1.0,0.0] # Polarization pulse - run['Field1_pol'] = "linear" # Polarization type (linear or circular) - run['Field1_kind'] = "QSSIN" # [RT Field1] Kind(SIN|RES|ANTIRES|GAUSS|DELTA|QSSIN) - run['Field1_Damp'] = [ 75,'fs'] - run['Field1_Freq'] = [[2.23,2.23],'eV'] - -# Pumping with finite pulse and electron-phonon dissipation -if args.dissipation: -# Interpolation - run['LifeExtrapSteps'] = [ [5.0,5.0], 'fs' ] - run['ElPhModes'] = [ 1, 6] - run['BoseTemp'] = [ job['temperature'], 'K'] - run.arguments.append('LifeExtrapolation') - -# Submission in serial - -# Collisions - -if args.collisions: - print('running yambo-collision') - os.system('cd %s; %s -F 03_COLLISION -J %s'%(folder,yambo_rt,job['folder-col'])) - -# Dynamics without dissipation and without/with Double Grid - -if args.pump: - print('running pumping with finite pulse') - run.write('%s/04_PUMP'%folder) - if run['Field1_kind'] == 'DELTA': - jobname = '%s%s-%.0e' % (job['folder-run'], run['Field1_kind'], run['Field1_Int'][0] ) - else: - jobname = '%s%s-%.0e-%sfs-%seV-%sK' % ( job['folder-run'], run['Field1_kind'],run['Field1_Int'][0], run['Field1_Damp'][0], run['Field1_Freq'][0][0],job['temperature'] ) - print('running NEGF in folder: %s' % job['folder-run']) - if job['DG'][0]: - jobname+='-DG' - print('with Double Grid from folder %s'%job['DG'][1]) - print ('cd %s; %s -F 04_PUMP -J \'%s,%s,%s\' -C %s'%(folder,yambo_rt,jobname,job['folder-col'],job['DG'][1],jobname)) - os.system ('cd %s; %s -F 04_PUMP -J \'%s,%s,%s\' -C %s'%(folder,yambo_rt,jobname,job['folder-col'],job['DG'][1],jobname)) - else: - print('cd %s ; %s -F 04_PUMP -J \'%s,%s\' -C %s'%(folder,yambo_rt,jobname,job['folder-col'],jobname)) - os.system ('cd %s; %s -F 04_PUMP -J \'%s,%s\' -C %s'%(folder,yambo_rt,jobname,job['folder-col'],jobname)) - -# Time-dependent with a pulse and dissipation and without/with Double Grid - -if args.dissipation: - run.write('%s/05_DISS'%folder) - print('running pumping with finite pulse and with electron-phonon scattering') - print('this run level needs the GKKP folder to run') - job['folder-run'] += 'dneq' - if run['Field1_kind'] == 'DELTA': - jobname = '%s%s-%.0e' % (job['folder-run'], run['Field1_kind'], run['Field1_Int'][0] ) - else: - jobname = '%s%s-%.0e-%sfs-%seV-%sK' % ( job['folder-run'], run['Field1_kind'],run['Field1_Int'][0], run['Field1_Damp'][0], run['Field1_Freq'][0][0],job['temperature'] ) - if job['DG'][0]: - jobname+='-DG' - print('with Double Grid from folder %s'%job['DG'][1]) - print('%s -F 05_DISS -J \'%s,%s,%s,%s\''%(yambo_rt,jobname,job['folder-col'],job['folder-gkkp'],job['DG'][1])) - os.system('cd %s; %s -F 05_DISS -J \'%s,%s,%s,%s\''%(folder,yambo_rt,jobname,job['folder-col'],job['folder-gkkp'],job['DG'][1])) - else: - print('cd %s; %s -F 05_DISS -J \'%s,%s,%s\' -C %s'%(folder,yambo_rt,jobname,job['folder-col'],job['folder-gkkp'],jobname)) - os.system( 'cd %s; %s -F 05_DISS -J \'%s,%s,%s\' -C %s'%(folder,yambo_rt,jobname,job['folder-col'],job['folder-gkkp'],jobname) ) diff --git a/tutorial/si/ypp-rt-si.py b/tutorial/si/ypp-rt-si.py deleted file mode 100644 index 3bfcfae6..00000000 --- a/tutorial/si/ypp-rt-si.py +++ /dev/null @@ -1,38 +0,0 @@ -############################################################################## -# -# Author: Alejandro Molina-Sanchez -# Run real-time simulations with yambo -# -# Warning: Real-time simulations requires several data folders for running -# properly. Before using this scripts compulsively is recommended -# to understand the different run levels. -# -# This script calls ypp_rt for post-processing -# -############################################################################## -from yambopy import * -from schedulerpy import * -import sys -import argparse - -folder = 'rt' -jobname = 'dneqQSSIN-1e+01-75fs-2.23eV-0.0K' - -ypp = YamboIn('ypp_rt -n o b -V all',folder=folder,filename='ypp.in') - -ypp['TimeRange'] = [ [ 0, 500] , 'fs' ] -ypp['TimeStep'] = [ 50, 'fs' ] -ypp['cooIn'] = "rlu" -ypp['BANDS_steps'] = 10 -ypp['QPkrange'] = [1,6,2,7] -ypp['BKpts'] = [[0.5,0.5,0.5],[0.0,0.0,0.0],[0.0,0.5,0.0],[0.25,0.5,-0.25],[0.0,0.0,0.0]] - -ypp.write('%s/ypp-obands.in' % folder) -os.system('cd %s; ypp_rt -F ypp-obands.in -J %s' % (folder,jobname) ) - -ypp = YamboIn('ypp_rt -n o t -V all',folder=folder,filename='ypp.in') -ypp['QPkrange'] = [1,6,2,7] -ypp['TimeRange'] = [ [ 0, 500] , 'fs' ] -ypp['TimeStep'] = [ 50, 'fs' ] -ypp.write('%s/ypp-otime.in' % folder) -os.system('cd %s; ypp_rt -F ypp-otime.in -J %s' % (folder,jobname) ) From def4d3fb08f326450a91e9b21626d9945e33c702 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Mon, 23 Dec 2019 16:09:00 +0100 Subject: [PATCH 075/497] cleaning si tutorial --- tutorial/si/si_get_kpoints_path.py | 24 ------------------------ 1 file changed, 24 deletions(-) delete mode 100644 tutorial/si/si_get_kpoints_path.py diff --git a/tutorial/si/si_get_kpoints_path.py b/tutorial/si/si_get_kpoints_path.py deleted file mode 100644 index 8cce6aa2..00000000 --- a/tutorial/si/si_get_kpoints_path.py +++ /dev/null @@ -1,24 +0,0 @@ -# -# Author: Henrique Pereira Coutada Miranda -# Run a GW calculation using Yambo -# -from __future__ import print_function -from yambopy import * -from qepy import * -import argparse - -#pack the files in .json files -pack_files_in_folder('gw_conv') - -#plot the results using yambm analyser -ya = YamboAnalyser('gw_conv') -print(ya) -print('kpoints along a path') - -path = [[0.5, 0, 0], - [ 0, 0, 0], - [ 0, 0.5, 0.5], - [1.0, 1.0, 1.0]] -ya.get_path(path,'reference.json') - -print('done!') From ea24f44cdc8a7c69b25f35e0666d05289e70b505 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Mon, 23 Dec 2019 16:15:33 +0100 Subject: [PATCH 076/497] cleaning old files in bn tutorial --- tutorial/bn/clean.sh | 2 +- tutorial/bn/plot-excitondb.py | 75 +++++++++++++++++++++++++++ tutorial/bn/plot_exciton_bands.py | 85 ------------------------------- 3 files changed, 76 insertions(+), 86 deletions(-) create mode 100644 tutorial/bn/plot-excitondb.py delete mode 100644 tutorial/bn/plot_exciton_bands.py diff --git a/tutorial/bn/clean.sh b/tutorial/bn/clean.sh index 1ff38b62..4659064f 100644 --- a/tutorial/bn/clean.sh +++ b/tutorial/bn/clean.sh @@ -1 +1 @@ -rm -rf relax scf nscf database nscf_double phonon database_double ip bands gw gw_conv gw-xi gw-zeros elphon gw_cutoff bse_cutoff bse_cutoff_cut gw_par bse bse_conv bse_par bse_par_bug gw_bse relax.log scf.log nscf.log nscf_double.log yambo_bse.log yambo_gw.log yambo.log p2y.log yambo_par_bse.log jobs.sh *.json bse_run em1s.pdf em1s.dat analyse_gw_conv analyse_bse_conv absorptionspectra.json *.png *.pdf l-p2y r_setup run.sh +rm -rf relax scf nscf database nscf_double phonon database_double ip bands gw gw_conv gw-xi gw-zeros elphon gw_cutoff bse_cutoff bse_cutoff_cut gw_par bse bse_conv bse_par bse_par_bug gw_bse relax.log scf.log nscf.log nscf_double.log yambo_bse.log yambo_gw.log yambo.log p2y.log yambo_par_bse.log jobs.sh *.json bse_run em1s.pdf em1s.dat analyse_gw_conv analyse_bse_conv absorptionspectra.json *.png *.pdf l-p2y r_setup run.sh nscf_flow bse_flow diff --git a/tutorial/bn/plot-excitondb.py b/tutorial/bn/plot-excitondb.py new file mode 100644 index 00000000..e239c2d5 --- /dev/null +++ b/tutorial/bn/plot-excitondb.py @@ -0,0 +1,75 @@ +#from __future__ import print_function, division +from qepy import * +from yambopy import * +import matplotlib.pyplot as plt + +npoints = 20 + +fig = plt.figure(figsize=(4,6)) +ax = fig.add_axes( [ 0.15, 0.15, 0.80, 0.80 ]) + +# Define path in reduced coordinates using Class Path + +path = Path([ [[ 0.0, 0.0, 0.0],'$\Gamma$'], + [[ 0.5, 0.0, 0.0],'M'], + [[1./3.,1./3., 0.0],'K'], + [[ 0.0, 0.0, 0.0],'$\Gamma$']], [int(npoints*2),int(npoints),int(sqrt(5)*npoints)] ) + +# Load databases + +# SAVE database +save = YamboSaveDB.from_db_file(folder='bse_flow/t0/SAVE') + +# Lattice information +lat = YamboLatticeDB.from_db_file(filename='bse_flow/t0/SAVE/ns.db1') + +# Exciton database read from db file +yexc = YamboExcitonDB.from_db_file(lat,filename='ndb.BS_diago_Q01',folder='bse_flow/t0/run') + +print("Ground state energy: %lf" % yexc.eigenvalues[0].real ) +print("Intensity: %lf" % (yexc.get_intensities()[0]+yexc.get_intensities()[1]) ) +print("1st-excited state energy: %lf" % yexc.eigenvalues[2].real ) +print("Intensity: %lf" % (yexc.get_intensities()[2]+yexc.get_intensities()[3]) ) + +# List of states to be merged +states = [3,4] + +# 1. Plot exciton weights in band structure NOT interpolated + +exc_bands = yexc.get_exciton_bs(save,path,states,size=1.0) +exc_bands.plot_ax(ax,color_bands='grey',c_weights='red') + +plt.show() + +# 2. Plot exciton weights in band structure INTERPOLATED + +fig = plt.figure(figsize=(4,6)) +ax = fig.add_axes( [ 0.15, 0.15, 0.80, 0.80 ]) + +exc_bands_inter = yexc.interpolate(save,path,states,lpratio=5,f=None,size=0.5,verbose=True) + +exc_bands_inter.plot_ax(ax,color_bands='grey',c_weights='red',alpha_weights=0.5,c_label='$X_1$') + +plt.show() + +# 3. Plot exciton weights in a 2D map of the BZ + +from matplotlib.patches import Polygon + +fig = plt.figure(figsize=(4,4)) +ax = fig.add_axes( [ 0.15, 0.15, 0.80, 0.80 ]) +lattice = lat.rlat + +x1 = 1./3*lattice[0][:2]+1./3*lattice[1][:2] +x2 =-1./3*lattice[0][:2]+2./3*lattice[1][:2] +x3 =-2./3*lattice[0][:2]+1./3*lattice[1][:2] +x4 = -x1 +x5 = -x2 +x6 = -x3 +hexagon = [x1,x2,x3,x4,x5,x6] + +yexc.plot_exciton_2D_ax(ax,states,mode='hexagon',limfactor=0.8,scale=160) +ax.add_patch(Polygon(hexagon,closed=True,fill=False,color='w',lw=1.0)) + +plt.show() + diff --git a/tutorial/bn/plot_exciton_bands.py b/tutorial/bn/plot_exciton_bands.py deleted file mode 100644 index e3a5fb70..00000000 --- a/tutorial/bn/plot_exciton_bands.py +++ /dev/null @@ -1,85 +0,0 @@ -#from __future__ import print_function, division -from qepy import * -from yambopy import * -import matplotlib.pyplot as plt - -npoints = 5 - -fig = plt.figure(figsize=(4,4)) -ax = fig.add_axes( [ 0.25, 0.10, 0.55, 0.45 ]) - -#define path in reduced coordinates using Class Path - -path = Path([ [[ 0.0, 0.0, 0.0],'$\Gamma$'], - [[ 0.5, 0.0, 0.0],'M'], - [[1./3.,1./3., 0.0],'K'], - [[ 0.0, 0.0, 0.0],'$\Gamma$']], [int(npoints*2),int(npoints),int(sqrt(5)*npoints)] ) - -# Load databases - -# SAVE database -save = YamboSaveDB.from_db_file(folder='bse_flow/t0/SAVE') - -# Lattice information -lat = YamboLatticeDB.from_db_file(filename='bse_flow/t0/SAVE/ns.db1') - -# Exciton database -yexc = YamboExcitonDB.from_db_file(lat,filename='ndb.BS_diago_Q01',folder='bse_flow/t0/run') - -# Plot exciton weights in band structure - - -exc_bands = yexc.get_exciton_bs(save,path,[1,2],size=1.0) -exc_bands.plot_ax(ax,color_bands='grey',c_weights='red') - -plt.show() - -exc_bands_inter = yexc.interpolate(save,path,[1,2],lpratio=5,f=None,size=0.05,verbose=True) -exc_bands_inter.plot_ax(ax,color_bands='grey',c_weights='red',alpha_weights=1.0,c_label='$X_1$') - -plt.show() - -''' -print("case of reading the eigenvalues from a qpDB DB") -#need to have the ndb.QP file in the same folder where this script is -yqp = YamboQPDB.from_db() -ax = plt.gca() -yexc.plot_exciton_bs(ax, yqp, path, (1,2,), space='bands') -#plt.savefig('exciton_bs_qp.pdf') -plt.show() - -if 0: - print("plot exciton in the brillouin zone") - kpoints, amplitude, phase = yexc.get_amplitudes_phases((1,0,)) - for n,k in enumerate(kpoints): - x,y,z = k - plt.text(x,y,n) - plt.scatter(kpoints[:,0],kpoints[:,1],c=amplitude,s=65,marker='H') - ax = plt.axes() - ax.set_aspect('equal', 'datalim') - plr.savefig('exciton_bz.pdf') - plt.show() - -if 1: - print("case of reading the eigenvalues from a saveDB") - ax = plt.gca() - yexc.plot_exciton_bs(ax, ysave, path, (1,2,), args_plot={'c':'g'},space='bands') - plt.savefig('exciton_bs.pdf') - plt.show() - -if 1: - print("case of reading the eigenvalues from a qpDB DB") - #nee to have the ndb.QP file in the same folder where this script is - yqp = YamboQPDB() - ax = plt.gca() - yexc.plot_exciton_bs(ax, yqp, path, (1,2,), space='bands') - plt.savefig('exciton_bs_qp.pdf') - plt.show() - -#old method -if 0: - yw = YamboExcitonWeight('o-yambo.exc_weights_at_1') - ax = plt.gca() - yw.plot_exciton_bs(ax,path,(1,2),space='bands') - plt.show() -''' From f2b94d15c27bcd1f3e3a9f8b613a53d85fb62bcf Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Mon, 23 Dec 2019 16:28:34 +0100 Subject: [PATCH 077/497] updating docs of excitondb --- docs/source/dbs.rst | 5 +++++ .../figures/exciton-band-interpolated.png | Bin 0 -> 52755 bytes .../figures/exciton-band-not-interpolated.png | Bin 0 -> 55635 bytes 3 files changed, 5 insertions(+) create mode 100644 docs/source/figures/exciton-band-interpolated.png create mode 100644 docs/source/figures/exciton-band-not-interpolated.png diff --git a/docs/source/dbs.rst b/docs/source/dbs.rst index aee1d5b5..1e72060f 100644 --- a/docs/source/dbs.rst +++ b/docs/source/dbs.rst @@ -40,6 +40,11 @@ of performing an interpolation using the function ``interpolate``. .. code-block:: bash exc_bands_inter = yexc.interpolate(save,path,states,lpratio=5,f=None,size=0.5,verbose=True) +.. image:: figures/exciton-band-not-interpolated.png + :width: 3% + +.. image:: figures/exciton-band-interpolated.png + :width: 3% YamboQPDB ~~~~~~~~~ diff --git a/docs/source/figures/exciton-band-interpolated.png b/docs/source/figures/exciton-band-interpolated.png new file mode 100644 index 0000000000000000000000000000000000000000..3ba17ae717eac84672ad6fa61efff3d0383d8a07 GIT binary patch literal 52755 zcmeFZ_dnL{{|0_p5m_mc8Oq)>J0!A7G7^e}?7c@xMm8B0vXZ?wp^PZp*_)8X?s2|sWh<&?Du;D25O&w}8;&)X^KIigVX-;n=f+5G1$4S#sk>9(%Z1Ka0L zu1_6IQPxkL?5u2^tSpQfT}&MuEo^NV1$p>*1i2W^ot*5%d3pce7x36RnDHhN<)))h zj3{M=TUu@(SH|6)9uGRt9~xaIl*Pj3Cv8@E^@*S>Ml2|eEhN@TFZ#MfxTMpx3vKl{ z=b}?dv=ftr`p1evho14=n93CvYY7X9?lq~}nQXdhZv8ke6&AJNtqXQH#9rbOT*Tog zGx;-ch{M$4XdBgh?_t)PH8XCm4XalV^<(cnJe+Xc-3|EurwE=1#Yl2gL4o{Bq%@l> z^0S#3j{tu7Ri&b^;3t{rB}Vvxntp?g3qNGX?)f4A8AL-!hWxab$HImmj5h!OoBzMu 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zByE4NKVfKjAYxj9&^JmFJs+vfLk@i-=>Wpm2Zl^Oo~UmA8FJdM&-%028P6XNR$W!! z$jCy)jKE=y6L+%ihBN@N_p<*B)eH#t9IU{|p-JB^wsk z?L5P>!WHX<##v*pQK7a4LOA~vVCHSE;MPiU`Dx&!fpg#8sy0_$=HNNQ`&!pw5=H#4 zU%wu~lprQp)JOk_?f?vQ@?%Z7R3i#H78VwpuIy&BWsQz!StRr)whO8Ss_2PmME}k0 zqN4ahyGkb~CmEDm44OjIAT)ji2PF;mNZPoqy&ZM^)v21tvncWKM%-ba;J|DJD zn**TMeEat8m6ViS3EKYSQg9t&r&cS=EM9t83L}6jT3RWMM-uQKh?^=XDRFOIzEBLe z?R5II7E*|v3EF|vFKXHU6kp0-Wwb`qdmV)0uB4_u2YiPXdX>$ek092XSxQk_Wnrh5R@fIJ@6T{NX4UlU3XY{ zG3dsJ1Ox Date: Mon, 23 Dec 2019 16:30:08 +0100 Subject: [PATCH 078/497] Update dbs.rst --- docs/source/dbs.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/docs/source/dbs.rst b/docs/source/dbs.rst index 1e72060f..af45d81b 100644 --- a/docs/source/dbs.rst +++ b/docs/source/dbs.rst @@ -41,10 +41,10 @@ of performing an interpolation using the function ``interpolate``. exc_bands_inter = yexc.interpolate(save,path,states,lpratio=5,f=None,size=0.5,verbose=True) .. image:: figures/exciton-band-not-interpolated.png - :width: 3% + :width: 200 .. image:: figures/exciton-band-interpolated.png - :width: 3% + :width: 200 YamboQPDB ~~~~~~~~~ From 988830f7d11db8e2b5757dbfe7999d333a97cdbe Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Alejandro=20Molina-S=C3=A1nchez?= Date: Mon, 23 Dec 2019 16:30:44 +0100 Subject: [PATCH 079/497] Update dbs.rst --- docs/source/dbs.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/docs/source/dbs.rst b/docs/source/dbs.rst index af45d81b..fa65800b 100644 --- a/docs/source/dbs.rst +++ b/docs/source/dbs.rst @@ -41,10 +41,10 @@ of performing an interpolation using the function ``interpolate``. exc_bands_inter = yexc.interpolate(save,path,states,lpratio=5,f=None,size=0.5,verbose=True) .. image:: figures/exciton-band-not-interpolated.png - :width: 200 + :width: 50 .. image:: figures/exciton-band-interpolated.png - :width: 200 + :width: 50 YamboQPDB ~~~~~~~~~ From acbe861633561d256076a2d06e56ff905e189f7a Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Alejandro=20Molina-S=C3=A1nchez?= Date: Mon, 23 Dec 2019 16:32:33 +0100 Subject: [PATCH 080/497] Update dbs.rst --- docs/source/dbs.rst | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/docs/source/dbs.rst b/docs/source/dbs.rst index fa65800b..0a432a39 100644 --- a/docs/source/dbs.rst +++ b/docs/source/dbs.rst @@ -40,8 +40,12 @@ of performing an interpolation using the function ``interpolate``. .. code-block:: bash exc_bands_inter = yexc.interpolate(save,path,states,lpratio=5,f=None,size=0.5,verbose=True) -.. image:: figures/exciton-band-not-interpolated.png - :width: 50 +.. figure:: figures/exciton-band-not-interpolated.png + :width: 200px + :align: center + :height: 100px + :alt: alternate text + :figclass: align-center .. image:: figures/exciton-band-interpolated.png :width: 50 From e1566ece163cabf3fdaf0a1cc3c91ed40b68f425 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Sat, 28 Dec 2019 11:02:58 +0100 Subject: [PATCH 081/497] Small change in gs_bn.py --- tutorial/bn/gs_bn.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/tutorial/bn/gs_bn.py b/tutorial/bn/gs_bn.py index 21e0f24b..80495faa 100644 --- a/tutorial/bn/gs_bn.py +++ b/tutorial/bn/gs_bn.py @@ -14,6 +14,7 @@ qpoints = [3,3,1] layer_separation = 12 pw = 'pw.x' +ph = 'ph.x' q2r = 'q2r.x' matdyn = 'matdyn.x' prefix = 'bn' @@ -234,7 +235,7 @@ def run_bands(nthreads=1): print("running phonon:") qe_run = scheduler() qe_run.add_command("cp -r scf/%s.save phonon/"%prefix) - qe_run.add_command("cd phonon; mpirun -np %d ph.x -inp %s.ph > phonon.log"%(nthreads,prefix)) #phonon + qe_run.add_command("cd phonon; mpirun -np %d %s -inp %s.ph > phonon.log"%(nthreads,ph,prefix)) #phonon qe_run.add_command("dynmat.x < %s.dynmat > dynmat.log"%prefix) #matdyn qe_run.run() print("done!") From 1a9283eecc0a9579a8a4b1a54215457097f57a7a Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Fri, 3 Jan 2020 11:59:12 +0100 Subject: [PATCH 082/497] Added symlink capability to yambopy/inputfile.py --- yambopy/io/inputfile.py | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/yambopy/io/inputfile.py b/yambopy/io/inputfile.py index 7cf25e06..6652fe56 100644 --- a/yambopy/io/inputfile.py +++ b/yambopy/io/inputfile.py @@ -10,6 +10,11 @@ from yambopy import yambopyenv from yambopy.tools.duck import isstring +def issave(path): + """ Check if yambo SAVE folder is present either as directory or as symlink """ + if os.path.isdir(path) or os.path.islink(path): return True + else: return False + class YamboIn(object): """ Class to read, write, create and manipulate yambo input files with python. @@ -97,7 +102,7 @@ def from_runlevel(cls,runlevel,executable=yambopyenv.YAMBO,folder='.',filename=' #check if there exists a SAVE folder save_path = os.path.join(folder,'SAVE') - if not os.path.isdir(save_path): raise ValueError('SAVE folder not found in %s'%save_path) + if not issave(save_path): raise ValueError('SAVE folder not found in %s'%save_path) #run yambo os.chdir(folder) From 6f5dcd5aa36c38e93d41e88b923e6ef48a0034db Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Fri, 3 Jan 2020 13:01:25 +0100 Subject: [PATCH 083/497] Added ExcitonGkkp and dipoles runlevels --- yambopy/io/inputfile.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/yambopy/io/inputfile.py b/yambopy/io/inputfile.py index 6652fe56..acfa51c5 100644 --- a/yambopy/io/inputfile.py +++ b/yambopy/io/inputfile.py @@ -66,7 +66,7 @@ class YamboIn(object): _complexexp = '\('+_spacexp+_numexp+_spacexp+','+_spacexp+_numexp+_spacexp+'\)' #complex numbers _runexp = '([a-zA-Z0-9_]+)' #runlevels # list of available runlevels to be stored in the arguments array - _runlevels = ['rim_cut','chi','em1s','bse','optics','bsk','bss', + _runlevels = ['rim_cut','chi','em1s','bse','optics','bsk','bss','dipoles','ExcitonGkkp' 'em1d','gw0','HF_and_locXC','setup','ppa','cohsex','life', 'collisions','negf','el_ph_scatt','el_el_scatt','excitons','wavefunction','fixsyms', 'QPDBs', 'QPDB_merge','RealTime','RT_X','RToccDos','RToccBnd','RToccEner', From 9c3f4098f51c9662e2253065ec4efe089be93e9b Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Fri, 10 Jan 2020 10:43:07 +0100 Subject: [PATCH 084/497] Some more changes --- tutorial/bn/gw_cutoff_bn.py | 11 ++-- tutorial/bn/gw_par_bn.py | 118 ------------------------------------ tutorial/bn/gw_pp_bn.py | 2 +- tutorial/bn/ip_bn.py | 13 +++- 4 files changed, 17 insertions(+), 127 deletions(-) delete mode 100644 tutorial/bn/gw_par_bn.py diff --git a/tutorial/bn/gw_cutoff_bn.py b/tutorial/bn/gw_cutoff_bn.py index bf4bc356..30ba2e78 100644 --- a/tutorial/bn/gw_cutoff_bn.py +++ b/tutorial/bn/gw_cutoff_bn.py @@ -25,6 +25,7 @@ def get_inputfile(vac): qe.control['prefix'] = "'bn'" qe.control['wf_collect'] = '.true.' + qe.control['pseudo_dir'] = "'../../../pseudos/'" qe.system['celldm(1)'] = 4.7 qe.system['celldm(3)'] = vac/qe.system['celldm(1)'] qe.system['ecutwfc'] = 60 @@ -58,11 +59,11 @@ def nscf(vac,kpoints,folder): qe.write('%s/bn.nscf'%folder) #parse options -parser = argparse.ArgumentParser(description='Test the yambopy script.') +parser = argparse.ArgumentParser(description='Calculations w/o Coulomb cutoff for various vacuum separations.') parser.add_argument('-r','--run', action="store_true", help='Run scf+nscf+GW calculations for different vacuum distances') parser.add_argument('-a','--analyse', action="store_true", help='Analyse GW results') parser.add_argument('-c','--cut', action="store_true", help='Use Coulomb cutoff in GW runs') -parser.add_argument('-t','--nthreads', action="store_true", help='Number of threads', default=2 ) +parser.add_argument('-t','--nthreads', help='Number of threads', default=2 ) args = parser.parse_args() if len(sys.argv)==1: @@ -86,14 +87,14 @@ def nscf(vac,kpoints,folder): print("vacuum: %d"%vac) print('calculate scf') scf(vac,'%s/scf'%folder) - scf_run.add_command("cd %s; mpirun -np %d pw.x -inp bn.scf > scf.log"%(scf_folder,args.nthreads)) #scf + scf_run.add_command("cd %s; mpirun -np %s pw.x -inp bn.scf > scf.log"%(scf_folder,args.nthreads)) #scf scf_run.run() print('calculate nscf') nscf_run = scheduler() nscf_run.add_command('cp -r %s/bn.save %s/'%(scf_folder,nscf_folder)) nscf(vac,[6,6,1],'%s/nscf'%folder) - nscf_run.add_command("cd %s; mpirun -np %d pw.x -inp bn.nscf > nscf.log"%(nscf_folder,args.nthreads)) #nscf + nscf_run.add_command("cd %s; mpirun -np %s pw.x -inp bn.nscf > nscf.log"%(nscf_folder,args.nthreads)) #nscf nscf_run.run() print('run p2y and yambo') @@ -133,7 +134,7 @@ def nscf(vac,kpoints,folder): folder = 'gw_cutoff/%d/yambo'%vac save_folder = 'gw_cutoff/%d'%vac y = YamboOut(folder=folder,save_folder=save_folder) - y.pack() + y.pack() shell = scheduler() shell.add_command('cp gw_cutoff/%d/yambo.json gw_cutoff/%d.json'%(vac,vac)) diff --git a/tutorial/bn/gw_par_bn.py b/tutorial/bn/gw_par_bn.py deleted file mode 100644 index 95246986..00000000 --- a/tutorial/bn/gw_par_bn.py +++ /dev/null @@ -1,118 +0,0 @@ -from __future__ import print_function, import division -# -# Author: Henrique Pereira Coutada Miranda -# Date: 18/10/2015 -# Parallelize a GW calculation using Yambo -# In this example we take advantage of the fact that the q points of the dielectric function -# are totally independent calculations so its a good idea to calculate them in separate jobs -# These example runs locally, if you want to make it work behind a queing system you need to -# modify it accordingly -# -from yambopy import * -from qepy import * - -yambo = 'yambo' - -if not os.path.isdir('database'): - os.mkdir('database') - -#check if the nscf cycle is present -if os.path.isdir('nscf/bn.save'): - print('nscf calculation found!') -else: - print('nscf calculation not found!') - exit() - -#check if the SAVE folder is present -if not os.path.isdir('database/SAVE'): - print('preparing yambo database') - os.system('cd nscf/bn.save; p2y') - os.system('cd nscf/bn.save; yambo') - os.system('mv nscf/bn.save/SAVE database') - -if not os.path.isdir('gw_par'): - os.mkdir('gw_par') - os.system('cp -r database/SAVE gw_par') - -#create the yambo input file -y = YamboIn('%s -d -V all'%yambo,folder='gw_par') -_,nqpoints = y['QpntsRXd'][0] - - -y['FFTGvecs'] = [15,'Ry'] -y['NGsBlkXd'] = [1,'Ry'] -y['BndsRnXd'] = [[1,30],''] -y['ETStpsXd'] = [50,''] -#Here we write a range that does not make sense (upper bownd smaller than lower bound) -#So that yambo has to calculate it as it would be done when running a calculation in the gw0 runlevel -#The following code has to be cahnged in src/pol_function/X_em1.F -# if (self_detect_E_range) then -# call X_eh_setup(-iq,X,Xen,Xk,minmax_ehe) -# deallocate(X_poles) -# Xw%er=minmax_ehe -# endif -#+ ! Start modified by Henrique Miranda -#+ ! If the EnRngeXd variable range does not make sense (upper bownd smaller than lower bound) -#+ ! we detect the range as in the case self_detect_E_range = .True. -#+ if (Xw%er(2) .lt. Xw%er(1)) then -#+ call X_eh_setup(-iq,X,Xen,Xk,minmax_ehe) -#+ deallocate(X_poles) -#+ Xw%er=minmax_ehe -#+ endif -#+ ! end modified by Henrique Miranda - -y['EnRngeXd'] = [[1,-1],'eV'] - -#prepare the q-points input files -f = open('jobs.sh','w') -for nq in range(1,int(nqpoints)+1): - y['QpntsRXd'] = [[nq,nq],''] - y.write('gw_par/yambo_q%d.in'%nq) - if nq != 1: - f.write('cd gw_par; %s -F yambo_q%d.in -J %d\n'%(yambo,nq,nq)) -f.close() - -#calculate first q-point and dipoles -os.system('cd gw_par; %s -F yambo_q1.in -J 1'%yambo) -#copy dipoles to save -os.system('cp gw_par/1/ndb.dip* gw_par/SAVE') -print('running separate yambo files') -os.system('parallel :::: jobs.sh') - -#gather all the files -#os.system('cp merge_eps.py gw_par') -os.system('mkdir gw_par/yambo') -os.system('cd gw_par; cp 1/ndb.em1* yambo') -os.system('cd gw_par; cp */ndb.em1?_fragment_* yambo') - -y = YamboIn('yambo -d -g n -V all',folder='gw_par') -QPKrange,_ = y['QPkrange'] -y['QPkrange'] = [QPKrange[:2]+[3,6],''] -y['FFTGvecs'] = [15,'Ry'] -y['NGsBlkXd'] = [1,'Ry'] -y['BndsRnXd'] = [[1,30],''] -y['ETStpsXd'] = [50,''] -y.write('gw_par/yambo_run.in') -os.system('cd gw_par; %s -F yambo_run.in -J yambo'%yambo) - -y.write('gw_par/yambo_run.in') - -print('running yambo') -os.system('cd gw_par; %s -F yambo_run.in -J yambo'%yambo) - -#pack the files in .json files -pack_files_in_folder('gw_par') - -#plot the results using yambm analyser -ya = YamboAnalyser() -print(ya) -print('plot all qpoints') -ya.plot_gw('qp') -print('plot along a path') -path = [[ 0, 0, 0], - [ 0.5, 0, 0], - [1./3, 1/3, 0], - [ 0, 0, 0]] -ya.plot_gw_path('qp',path) - -print('done!') diff --git a/tutorial/bn/gw_pp_bn.py b/tutorial/bn/gw_pp_bn.py index c777f7b0..cf241dc4 100644 --- a/tutorial/bn/gw_pp_bn.py +++ b/tutorial/bn/gw_pp_bn.py @@ -15,7 +15,7 @@ import argparse #parse options -parser = argparse.ArgumentParser(description='Test the yambopy script.') +parser = argparse.ArgumentParser(description='Manual parallelisation of the dielectric function along q points.') parser.add_argument('-c', '--calc', action="store_true", help='calculate the manually parallelised GW') parser.add_argument('-p', '--plot', action="store_true", help='plot the results') args = parser.parse_args() diff --git a/tutorial/bn/ip_bn.py b/tutorial/bn/ip_bn.py index e5e54b69..8da5fb17 100644 --- a/tutorial/bn/ip_bn.py +++ b/tutorial/bn/ip_bn.py @@ -8,6 +8,7 @@ from qepy import * import argparse from schedulerpy import * +import matplotlib.pyplot as plt #parse options parser = argparse.ArgumentParser(description='Test the yambopy script.') @@ -70,6 +71,12 @@ yambo_run.run() if args.plot: - #pack in a json file - y = YamboOut(folder) - y.pack() + # Plot absorption spectrum + data=np.genfromtxt('%s/o-yambo.eps_q1_ip'%folder,usecols=(0,1)) + fig = plt.figure(figsize=(4,5)) + ax = fig.add_axes( [ 0.20, 0.20, 0.70, 0.70 ]) + + plt.plot(data[:,0],data[:,1],'-',c='b',label='IP Absorption') + plt.legend() + + plt.show() From f62047851283f00b9896c5705acd3f3502ecd99f Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Fri, 10 Jan 2020 10:07:04 +0000 Subject: [PATCH 085/497] updating gw conv si --- tutorial/si/gw_conv_si.py | 38 +++----------------------------------- 1 file changed, 3 insertions(+), 35 deletions(-) diff --git a/tutorial/si/gw_conv_si.py b/tutorial/si/gw_conv_si.py index 2efb42cf..64682144 100644 --- a/tutorial/si/gw_conv_si.py +++ b/tutorial/si/gw_conv_si.py @@ -1,6 +1,5 @@ # -# Author: Henrique Pereira Coutada Miranda -# Run a GW calculation using Yambo +# Run a GW convergence calculation using Yambo # from __future__ import print_function import sys @@ -53,36 +52,5 @@ def run(filename): y.optimize(conv,folder='gw_conv',run=run) -def plot_convergence(show=True): - #pack the files in .json files -# pack_files_in_folder('gw_conv') - - #plot the results using yambm analyser - ya = YamboAnalyser('gw_conv') - print(ya) - print('plot all qpoints') - #ya.plot_gw(show=show) - print('plot along a path') - - path = Path([ [[1.0,1.0,1.0],'G'], - [[0.0,0.5,0.5],'X'], - [[0.0,0.0,0.0],'G'], - [[0.5,0.0,0.0],'L']], [20,20,20]) - ya.plot_gw(path=path,show=show) - -if __name__ == "__main__": - #parse options - parser = argparse.ArgumentParser(description='GW convergence') - parser.add_argument('-r' ,'--run', action="store_true", help='Run the calculation') - parser.add_argument('-p' ,'--plot', action="store_true", help='Pack into json files and plot the results') - args = parser.parse_args() - - if len(sys.argv)==1: - parser.print_help() - sys.exit(1) - - if not os.path.isdir('database'): os.mkdir('database') - - create_save() - if args.run: gw_convergence() - if args.plot: plot_convergence() +create_save() +gw_convergence() From 783d15ba6007a2ea49b4de5d425c98910fab1b5d Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Fri, 10 Jan 2020 11:22:18 +0100 Subject: [PATCH 086/497] modified a description --- tutorial/bn/gw_conv_bn.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tutorial/bn/gw_conv_bn.py b/tutorial/bn/gw_conv_bn.py index ab9ccd4c..c3f7e97a 100644 --- a/tutorial/bn/gw_conv_bn.py +++ b/tutorial/bn/gw_conv_bn.py @@ -76,7 +76,7 @@ def plot_convergence(): y = YamboIn.from_runlevel('%s -p p -g n -V all'%yambo,folder='gw_conv') k_f = y['QPkrange'][0][1] # Read the last k-points in the uniform k-grid - print('Select the converged value for each variable') + print('Plots of band gap convergence for BN (.png)') shell = bash() shell.add_command('yambopy analysegw -bc 5 -kc %s -bv 4 -kv %s gw_conv EXXRLvcs' % (k_f, k_f)) shell.add_command('yambopy analysegw -bc 5 -kc %s -bv 4 -kv %s gw_conv NGsBlkXp' % (k_f, k_f)) From 8b248d00e5b865babd90aa578133abefe8899d41 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Fri, 10 Jan 2020 10:49:04 +0000 Subject: [PATCH 087/497] plot qp in bn --- tutorial/bn/gw_bn.py | 2 +- tutorial/bn/plot-qp.py | 7 ++++--- 2 files changed, 5 insertions(+), 4 deletions(-) diff --git a/tutorial/bn/gw_bn.py b/tutorial/bn/gw_bn.py index 85f11743..fb6e1b64 100644 --- a/tutorial/bn/gw_bn.py +++ b/tutorial/bn/gw_bn.py @@ -36,7 +36,7 @@ #create the yambo input file y = YamboIn.from_runlevel('%s -d -g n -V all'%yambo,folder='gw') QPKrange,_ = y['QPkrange'] -y['QPkrange'] = [QPKrange[:2]+[4,5],''] +y['QPkrange'] = [1,7,2,7] y['FFTGvecs'] = [30,'Ry'] y['NGsBlkXd'] = [1,'Ry'] y['BndsRnXd'] = [[1,30],''] diff --git a/tutorial/bn/plot-qp.py b/tutorial/bn/plot-qp.py index 145d8b0c..4287d7c1 100644 --- a/tutorial/bn/plot-qp.py +++ b/tutorial/bn/plot-qp.py @@ -16,9 +16,9 @@ [[ 0.0, 0.0, 0.0],'$\Gamma$']], [int(npoints*2),int(npoints),int(sqrt(5)*npoints)] ) # Read Lattice information from SAVE -lat = YamboSaveDB.from_db_file(folder='gw_flow/t0/SAVE',filename='ns.db1') +lat = YamboSaveDB.from_db_file(folder='gw/SAVE',filename='ns.db1') # Read QP database -y = YamboQPDB.from_db(filename='ndb.QP',folder='gw_flow/t0/run') +y = YamboQPDB.from_db(filename='ndb.QP',folder='gw/yambo') # 1. Find scissor operator for valence and conduction bands @@ -28,7 +28,8 @@ ax.set_xlabel('$E_{KS}$') ax.set_ylabel('$E_{GW}$') -y.plot_scissor_ax(ax,8) +n_top_vb = 4 +y.plot_scissor_ax(ax,n_top_vb) plt.show() From 700ac2e7705a22d0118e45df044bb6ea5928256b Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Fri, 10 Jan 2020 11:58:53 +0000 Subject: [PATCH 088/497] adding plot gw for all kpoints --- tutorial/bn/plot-excitondb.py | 6 +++--- tutorial/bn/plot-gw-conv.py | 21 +++++++++++++++++++++ 2 files changed, 24 insertions(+), 3 deletions(-) create mode 100644 tutorial/bn/plot-gw-conv.py diff --git a/tutorial/bn/plot-excitondb.py b/tutorial/bn/plot-excitondb.py index e239c2d5..925a6fc0 100644 --- a/tutorial/bn/plot-excitondb.py +++ b/tutorial/bn/plot-excitondb.py @@ -18,13 +18,13 @@ # Load databases # SAVE database -save = YamboSaveDB.from_db_file(folder='bse_flow/t0/SAVE') +save = YamboSaveDB.from_db_file(folder='bse_calc/SAVE') # Lattice information -lat = YamboLatticeDB.from_db_file(filename='bse_flow/t0/SAVE/ns.db1') +lat = YamboLatticeDB.from_db_file(filename='bse_calc/SAVE/ns.db1') # Exciton database read from db file -yexc = YamboExcitonDB.from_db_file(lat,filename='ndb.BS_diago_Q01',folder='bse_flow/t0/run') +yexc = YamboExcitonDB.from_db_file(lat,filename='ndb.BS_diago_Q01',folder='bse_calc/yambo') print("Ground state energy: %lf" % yexc.eigenvalues[0].real ) print("Intensity: %lf" % (yexc.get_intensities()[0]+yexc.get_intensities()[1]) ) diff --git a/tutorial/bn/plot-gw-conv.py b/tutorial/bn/plot-gw-conv.py new file mode 100644 index 00000000..5034dfcc --- /dev/null +++ b/tutorial/bn/plot-gw-conv.py @@ -0,0 +1,21 @@ + +# This script checks convergence for all k-points + +from yambopy import * +import numpy as np +import matplotlib.pyplot as plt + +# pack files of convergence GW calculations +pack_files_in_folder('gw_conv') + +# Start Analyser +ya = YamboAnalyser('gw_conv') + +# Plot of all the k-points converging one parameter +#ya.plot_gw_all_kpoints_convergence(tag='FFT') + +ya.plot_gw_all_kpoints_convergence(tag='Bnds') + +ya.plot_gw_all_kpoints_convergence(tag='NGsBlk') + +ya.plot_gw_all_kpoints_convergence(tag='GbndRnge') From 2ff905b4630bf491df1ddf8f495d41c9138ae57d Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Fri, 10 Jan 2020 14:12:58 +0100 Subject: [PATCH 089/497] small edit --- tutorial/bn/clean.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tutorial/bn/clean.sh b/tutorial/bn/clean.sh index 708ca058..5034cda6 100644 --- a/tutorial/bn/clean.sh +++ b/tutorial/bn/clean.sh @@ -1 +1 @@ -rm -rf relax scf nscf database nscf_double phonon database_double ip bands gw gw_conv gw-xi gw-zeros elphon gw_cutoff bse_cutoff bse_cutoff_cut gw_par bse bse_conv bse_par bse_par_bug gw_bse relax.log scf.log nscf.log nscf_double.log yambo_bse.log yambo_gw.log yambo.log p2y.log yambo_par_bse.log jobs.sh *.json bse_run em1s.pdf em1s.dat analyse_gw_conv analyse_bse_conv absorptionspectra.json *.png *.pdf l-p2y r_setup run.sh gw_pp_par nscf_flow bse_flow +rm -rf relax scf nscf database nscf_double phonon database_double ip bands gw gw_conv gw-xi gw-zeros elphon gw_cutoff bse_cutoff bse_cutoff_cut gw_par bse bse_conv bse_par bse_par_bug gw_bse relax.log scf.log nscf.log nscf_double.log yambo_bse.log yambo_gw.log yambo.log p2y.log yambo_par_bse.log jobs.sh *.json bse_run em1s.pdf em1s.dat analyse_gw_conv analyse_bse_conv absorptionspectra.json *.png *.pdf l-p2y r_setup run.sh gw_pp_par nscf_flow bse_flow r_setup* bse_calc gw_calc From 5da4b67e10ab3fd6b4ae1cd2cf831f3551f91e19 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Fri, 10 Jan 2020 14:33:35 +0100 Subject: [PATCH 090/497] Changes: Removed all non-core tutorial scripts (this includes all of si and mos2). They are moved to devel-advanced_tutorials. This branch will become the yambopy gpl when ready. --- tutorial/bn-folding/flow-folding.py | 98 - tutorial/bn-supercell/generator_supercell.py | 57 - tutorial/bn-supercell/phonon.modes | 65 - tutorial/bn-supercell/unit-cell.scf | 33 - tutorial/bn/analyse_gw.py | 119 -- tutorial/bn/bse_par_bn.py | 147 -- tutorial/bn/flow-bse.py | 60 - tutorial/bn/flow-gw.py | 59 - tutorial/bn/flow-pw-bn.py | 75 - tutorial/bn/gw_cutoff_bn.py | 146 -- tutorial/bn/gw_pp_bn.py | 121 -- tutorial/mos2/.gitignore | 20 - tutorial/mos2/bse_mos2.py | 129 -- tutorial/mos2/bse_par_mos2.py | 117 - tutorial/mos2/clean.sh | 1 - tutorial/mos2/flow.py | 43 - tutorial/mos2/gs_mos2.py | 195 -- tutorial/mos2/proj_mos2.py | 76 - tutorial/mos2/pseudos/Mo.pz-mt_fhi.UPF | 2008 ------------------ tutorial/mos2/pseudos/S.pz-mt_fhi.UPF | 1868 ---------------- tutorial/si/.gitignore | 21 - tutorial/si/bse_conv_si.py | 46 - tutorial/si/bse_si.py | 55 - tutorial/si/clean.sh | 1 - tutorial/si/flow-bse.py | 58 - tutorial/si/flow-pw.py | 83 - tutorial/si/gs_si.py | 288 --- tutorial/si/gw_bse_si.py | 122 -- tutorial/si/gw_conv_si.py | 56 - tutorial/si/gw_si.py | 61 - tutorial/si/plot-bse-conv.py | 15 - tutorial/si/plot-bse.py | 11 - tutorial/si/plot-excitondb.py | 55 - tutorial/si/plot-gw-conv.py | 19 - tutorial/si/plot-qp.py | 74 - tutorial/si/pseudos/Si.pbe-mt_fhi.UPF | 1840 ---------------- tutorial/tutorial.md | 65 +- 37 files changed, 16 insertions(+), 8291 deletions(-) delete mode 100644 tutorial/bn-folding/flow-folding.py delete mode 100644 tutorial/bn-supercell/generator_supercell.py delete mode 100644 tutorial/bn-supercell/phonon.modes delete mode 100644 tutorial/bn-supercell/unit-cell.scf delete mode 100644 tutorial/bn/analyse_gw.py delete mode 100644 tutorial/bn/bse_par_bn.py delete mode 100644 tutorial/bn/flow-bse.py delete mode 100644 tutorial/bn/flow-gw.py delete mode 100644 tutorial/bn/flow-pw-bn.py delete mode 100644 tutorial/bn/gw_cutoff_bn.py delete mode 100644 tutorial/bn/gw_pp_bn.py delete mode 100644 tutorial/mos2/.gitignore delete mode 100644 tutorial/mos2/bse_mos2.py delete mode 100644 tutorial/mos2/bse_par_mos2.py delete mode 100644 tutorial/mos2/clean.sh delete mode 100644 tutorial/mos2/flow.py delete mode 100644 tutorial/mos2/gs_mos2.py delete mode 100644 tutorial/mos2/proj_mos2.py delete mode 100644 tutorial/mos2/pseudos/Mo.pz-mt_fhi.UPF delete mode 100644 tutorial/mos2/pseudos/S.pz-mt_fhi.UPF delete mode 100644 tutorial/si/.gitignore delete mode 100644 tutorial/si/bse_conv_si.py delete mode 100644 tutorial/si/bse_si.py delete mode 100644 tutorial/si/clean.sh delete mode 100644 tutorial/si/flow-bse.py delete mode 100644 tutorial/si/flow-pw.py delete mode 100644 tutorial/si/gs_si.py delete mode 100644 tutorial/si/gw_bse_si.py delete mode 100644 tutorial/si/gw_conv_si.py delete mode 100644 tutorial/si/gw_si.py delete mode 100644 tutorial/si/plot-bse-conv.py delete mode 100644 tutorial/si/plot-bse.py delete mode 100644 tutorial/si/plot-excitondb.py delete mode 100644 tutorial/si/plot-gw-conv.py delete mode 100644 tutorial/si/plot-qp.py delete mode 100644 tutorial/si/pseudos/Si.pbe-mt_fhi.UPF diff --git a/tutorial/bn-folding/flow-folding.py b/tutorial/bn-folding/flow-folding.py deleted file mode 100644 index 1f043c93..00000000 --- a/tutorial/bn-folding/flow-folding.py +++ /dev/null @@ -1,98 +0,0 @@ -# Copyright (C) 2019 Henrique Pereira Coutada Miranda and Alejandro Molina-Sanchez -# All rights reserved. -# -# This file is part of yambopy -# -# Tutorial File of Unfolding Class -# -# 1. Calculations of Bands of the Primitive (PC) and Super Cell (SC) -# 2. Unfolding of the SC onto the PC - -from numpy import sqrt -import argparse -import os -import shutil -from yambopy.data.structures import BN -from qepy.lattice import Path -from yambopy.io.factories import PwNscfTasks, PwBandsTasks, PwRelaxTasks -from yambopy.flow import YambopyFlow, PwTask, E2yTask, YamboTask -from schedulerpy import Scheduler -from yambopy import yambopyenv -from qepy import PwXML -from qepy import Unfolding -from numpy import array, dot, sqrt, cross -import matplotlib.pyplot as plt - -nscf_bands_pc = 6 -nscf_bands_sc = 24 -kpoints_pc = [6,6,1] -kpoints_sc = [3,3,1] -ecut = 20 -npoints = 10 - -lattice_sc = dict(ibrav=4,celldm1=9.4,celldm3=1.27659) -atypes = dict(B=[ 10.811,"B.pbe-mt_fhi.UPF"], - N=[14.0067,"N.pbe-mt_fhi.UPF"]) - -atoms_sc = [['N' , [0.0000000000 , 0.0000000000 ,-0.0000000000 ]], - ['N' , [0.5000000000 , 0.0000000000 , 0.0000000000 ]], - ['N' , [0.0000000000 , 0.5000000000 , 0.0000000000 ]], - ['N' , [0.5000000000 , 0.5000000000 , 0.0000000000 ]], - ['B' , [0.1666666667 , 0.3333333333 , 0.0000000000 ]], - ['B' , [0.6666666667 , 0.3333333333 , 0.0000000000 ]], - ['B' , [0.1666666667 , 0.8333333333 , 0.0000000000 ]], - ['B' , [0.6666666667 , 0.8333333333 , 0.0000000000 ]]] - -#occ = dict(occupations='smearing', smearing='mp', degauss=0.01) -BN_sc = dict(lattice=lattice_sc,atypes=atypes,atoms=atoms_sc) - -path_kpoints_pc = Path([ [[0.0, 0.0, 0.0],'$\Gamma$'], - [[0.5, 0.0, 0.0],'M'], - [[1./3, 1./3,0.0],'K'], - [[0.0, 0.0, 0.0],'$\Gamma$']], [int(npoints*2),int(npoints),int(sqrt(5)*npoints)]) - -path_kpoints_sc = Path([ [[0.0, 0.0, 0.0],'$\Gamma$'], - [[1.0, 0.0, 0.0],'M'], - [[2./3, 2./3,0.0],'K'], - [[0.0, 0.0, 0.0],'$\Gamma$']], [int(npoints*2),int(npoints),int(sqrt(5)*npoints)]) - - -def bands(): - - pw_scf_pc,pw_bands_pc = PwBandsTasks(BN,kpoints_pc,ecut,nscf_bands_pc,path_kpoints_pc,spin="spinor",pseudo_dir="../../../bn/pseudos") - bands_flow = YambopyFlow.from_tasks('bands_pc',[pw_scf_pc,pw_bands_pc]) - bands_flow.create(agressive=True) - bands_flow.run() - - pw_scf_sc,pw_bands_sc = PwBandsTasks(BN_sc,kpoints_sc,ecut,nscf_bands_sc,path_kpoints_sc,spin="spinor",pseudo_dir="../../../bn/pseudos") - bands_flow = YambopyFlow.from_tasks('bands_sc',[pw_scf_sc,pw_bands_sc]) - bands_flow.create(agressive=True) - bands_flow.run() - -## Unfolding Part -def plot(): - - prefix_pc = 'pw' - prefix_sc = 'pw' - - pc = PwXML(prefix=prefix_pc,path='bands_pc/t0') - sc = PwXML(prefix=prefix_sc,path='bands_sc/t0') - - fold = Unfolding(prefix_pc=prefix_pc,path_pc='bands_pc/t0',prefix_sc=prefix_sc,path_sc='bands_sc/t0',spin="spinor") - - ax = plt.subplot(1,1,1) - fold.plot_eigen_ax(ax,path=path_kpoints_pc) - plt.show() - - -if __name__ == "__main__": - parser = argparse.ArgumentParser(description='Choose Yambopy Task.') - parser.add_argument('-b' ,'--bands', action="store_true", help='Scf and Bands calculation Task') - parser.add_argument('-p' ,'--plot', action="store_true", help='Scf, Nscf and p2y calculation Task') - args = parser.parse_args() - -if args.bands: - bands() -if args.plot: - plot() - diff --git a/tutorial/bn-supercell/generator_supercell.py b/tutorial/bn-supercell/generator_supercell.py deleted file mode 100644 index f8c08b37..00000000 --- a/tutorial/bn-supercell/generator_supercell.py +++ /dev/null @@ -1,57 +0,0 @@ -from qepy import * -from yambopy.lattice import * -import argparse -import os -#test supercell class -filename1 = 'unit-cell.scf' -filename2 = 'unit-cell.scf' -modes_file, N_M = 'phonon.modes', 12 #*.modes file from PH phonon calculation at specific Q-point -# -# (A) python gen_supercell.py -d -# (B) python gen_supercell.py -nd -# (C) python gen_supercell.py -nd -disp -parser = argparse.ArgumentParser(description='Script to run supercell test') -parser.add_argument('-d' ,'--diagonal', action="store_true", help='Generate diagonal supercell') -parser.add_argument('-nd' ,'--nondiagonal', action="store_true", help='Generate non-diagonal supercell') -parser.add_argument('-disp','--displace', action="store_true", help='Displace supercell') -parser.add_argument('-r', '--remove', action="store_true", help='Remove previously generated files') -args = parser.parse_args() -# To clean the folder: python gen_supercell.py -r -if args.remove: os.system('rm -f n_* d_* *_expanded') -# -#Diagonal -# -if args.diagonal: - qe1 = PwIn.from_file('unit-cell.scf') #PwIn class - R=[3,3,1] #[INPUT] Repetitions of unit cell in the lattice directions - ysup_diag = Supercell(qe1) #Supercell class - ysup_diag.d_sup(R) #Generate diagonal supercell - # Print supercell q-e input file - # qe_d is the new supercell in PwIn() format - calculation = ''.join(ysup_diag.qe_d.control['calculation'].split('\'')) - prefix = ''.join(ysup_diag.qe_d.control['prefix'].split('\'')) - ysup_diag.qe_d.write('d_%s.%s'%(prefix,calculation)) - print('supercell input file written.') -# -#Nondiagonal -# -if args.nondiagonal: - qe2 = PwIn.from_file(filename2) #PwIn class - qe2.kpoints = [12,12,4] #[OPTIONAL] I manually change the original k-point mesh of the input qe file (must be consistent with denominators Q[1]) - Q=[[1,-1,0],[3,6,2]] #[INPUT] q-point to be folded at Gamma in fractional coord. in the BZ (Q[0]: numerators, Q[1]: denominators) - ysup_ndiag = Supercell(qe2) #Supercell class - nd_sup = ysup_ndiag.nd_sup(Q) #Generate non-diagonal supercell - # Print supercell q-e input file - # qe_nd is the new supercell in PwIn() format - calculation = ''.join(ysup_ndiag.qe_nd.control['calculation'].split('\'')) - prefix = ''.join(ysup_ndiag.qe_nd.control['prefix'].split('\'')) - ysup_ndiag.qe_nd.write('n_%s.%s'%(prefix,calculation)) - print('supercell input file written.') - # Displace nondiagonal - if args.displace: - ysup_ndiag.displace(modes_file,nd_sup,Temp=0.1) #Displace atoms: intensity is Temp [BOHR], sign and direction (standing wave with Q) given by modes_file - # Print supercell q-e input files - # modes_qe is the list of displaced supercell in PwIn() format along each phonon mode - for mode in range(N_M): ysup_ndiag.modes_qe[mode].write('n_%s_mode%d.%s'%(prefix,mode+1,calculation)) - print('displaced supercell input files written.') - diff --git a/tutorial/bn-supercell/phonon.modes b/tutorial/bn-supercell/phonon.modes deleted file mode 100644 index 5be1eb6a..00000000 --- a/tutorial/bn-supercell/phonon.modes +++ /dev/null @@ -1,65 +0,0 @@ - diagonalizing the dynamical matrix ... - - q = 0.3333 0.0000 0.0000 - ************************************************************************** - freq ( 1) = 5.194139 [THz] = 173.257815 [cm-1] - ( 0.000000 -0.000000 -0.000000 -0.000000 -0.274372 -0.475224 ) - ( -0.000000 0.000000 -0.000000 -0.000000 -0.445962 0.000001 ) - ( -0.000000 -0.000000 -0.000000 -0.000000 -0.222981 -0.386214 ) - ( 0.000000 0.000000 -0.000000 0.000000 -0.548742 0.000000 ) - freq ( 2) = 5.366206 [THz] = 178.997375 [cm-1] - ( 0.000000 0.000000 0.000000 0.000000 0.270396 0.468337 ) - ( 0.000000 -0.000000 0.000000 -0.000000 0.455573 -0.000001 ) - ( -0.000000 -0.000000 0.000000 -0.000000 -0.227786 -0.394538 ) - ( -0.000000 0.000000 -0.000000 -0.000000 -0.540790 0.000000 ) - freq ( 3) = 15.644119 [THz] = 521.831627 [cm-1] - ( 0.066935 -0.018653 -0.131390 -0.471492 0.000000 0.000000 ) - ( -0.020765 0.080707 -0.482929 -0.124252 0.000000 0.000000 ) - ( 0.080277 -0.022371 -0.133860 -0.480355 0.000000 0.000000 ) - ( -0.017314 0.067294 -0.474019 -0.121959 0.000000 0.000000 ) - freq ( 4) = 15.736605 [THz] = 524.916630 [cm-1] - ( 0.043062 -0.051728 -0.376199 -0.313174 0.000000 0.000000 ) - ( 0.030526 0.082863 -0.467359 0.172173 -0.000000 -0.000000 ) - ( -0.056498 0.067868 0.382786 0.318658 0.000000 -0.000000 ) - ( -0.023267 -0.063157 0.459316 -0.169210 -0.000000 0.000000 ) - freq ( 5) = 21.162891 [THz] = 705.918042 [cm-1] - ( -0.000000 0.000000 -0.000000 -0.000000 -0.187873 -0.325405 ) - ( 0.000000 0.000000 0.000000 -0.000000 0.599012 -0.000000 ) - ( 0.000000 0.000000 -0.000000 0.000000 0.299506 0.518760 ) - ( 0.000000 -0.000000 -0.000000 -0.000000 -0.375745 0.000000 ) - freq ( 6) = 22.359106 [THz] = 745.819480 [cm-1] - ( -0.000000 -0.000000 0.000000 0.000000 0.192728 0.333814 ) - ( -0.000000 -0.000000 0.000000 0.000000 -0.592810 0.000000 ) - ( 0.000000 0.000000 -0.000000 0.000000 0.296405 0.513389 ) - ( 0.000000 -0.000000 -0.000000 -0.000000 -0.385455 0.000000 ) - freq ( 7) = 22.536622 [THz] = 751.740780 [cm-1] - ( 0.325391 0.382536 -0.074719 0.063557 0.000000 0.000000 ) - ( 0.466886 -0.085564 -0.020443 -0.111547 -0.000000 0.000000 ) - ( -0.307544 -0.361553 0.086381 -0.073478 0.000000 0.000000 ) - ( -0.493981 0.090530 0.017683 0.096487 -0.000000 0.000000 ) - freq ( 8) = 22.563328 [THz] = 752.631613 [cm-1] - ( -0.344835 -0.374168 0.070695 -0.065152 -0.000000 -0.000000 ) - ( -0.455911 0.102441 0.025468 0.113347 0.000000 -0.000000 ) - ( -0.316672 -0.343609 0.085427 -0.078730 0.000000 0.000000 ) - ( -0.496456 0.111552 0.021076 0.093799 -0.000000 0.000000 ) - freq ( 9) = 38.561738 [THz] = 1286.281136 [cm-1] - ( -0.010656 -0.036810 -0.415364 0.120246 0.000000 -0.000000 ) - ( -0.183258 -0.045198 0.125782 -0.509998 0.000000 0.000000 ) - ( 0.052487 0.181305 0.504562 -0.146070 -0.000000 0.000000 ) - ( 0.037206 0.009176 -0.103545 0.419839 0.000000 0.000000 ) - freq ( 10) = 38.585269 [THz] = 1287.066044 [cm-1] - ( 0.040206 -0.016239 -0.162093 -0.401320 0.000000 0.000000 ) - ( 0.025760 -0.183144 0.520785 0.073250 -0.000000 0.000000 ) - ( 0.171487 -0.069264 -0.196958 -0.487637 0.000000 0.000000 ) - ( 0.006039 -0.042939 0.428600 0.060282 -0.000000 0.000000 ) - freq ( 11) = 42.949797 [THz] = 1432.651008 [cm-1] - ( -0.077537 -0.416079 0.005050 -0.000941 0.000000 -0.000000 ) - ( 0.512190 0.180812 0.053478 -0.151489 -0.000000 0.000000 ) - ( -0.099507 -0.533975 0.157933 -0.029431 -0.000000 0.000000 ) - ( 0.399103 0.140890 0.001710 -0.004844 0.000000 0.000000 ) - freq ( 12) = 44.247610 [THz] = 1475.941385 [cm-1] - ( -0.162992 -0.382425 0.008405 -0.003582 0.000000 0.000000 ) - ( 0.545506 0.066168 0.019095 -0.157424 -0.000000 0.000000 ) - ( 0.215450 0.505506 -0.145881 0.062175 0.000000 -0.000000 ) - ( -0.412685 -0.050057 -0.001100 0.009070 0.000000 0.000000 ) - ************************************************************************** diff --git a/tutorial/bn-supercell/unit-cell.scf b/tutorial/bn-supercell/unit-cell.scf deleted file mode 100644 index 099cb1a4..00000000 --- a/tutorial/bn-supercell/unit-cell.scf +++ /dev/null @@ -1,33 +0,0 @@ - &control - calculation = 'scf' - restart_mode='from_scratch', - verbosity='high', - prefix='hbn', - pseudo_dir = '../bn/pseudos/', - outdir='./' - wf_collect=.true. - / - &system - ibrav= 4 - celldm(1) = 4.7177372151 - celldm(3) = 2.668101131 - nat= 4 - ntyp= 2 - ecutwfc = 110.0 - nbnd = 12 - / - &electrons - mixing_mode = 'plain' - mixing_beta = 0.7 - conv_thr = 1.0d-10 - / -ATOMIC_SPECIES - B 10.0 B.pz-vbc.UPF - N 14.0 N.pz-vbc.UPF -ATOMIC_POSITIONS {crystal} -N 0.666666667 0.333333333 0.0 -B 0.333333333 0.666666667 0.0 -B 0.666666667 0.333333333 0.5 -N 0.333333333 0.666666667 0.5 -K_POINTS {automatic} -12 12 4 0 0 0 diff --git a/tutorial/bn/analyse_gw.py b/tutorial/bn/analyse_gw.py deleted file mode 100644 index 2eb89569..00000000 --- a/tutorial/bn/analyse_gw.py +++ /dev/null @@ -1,119 +0,0 @@ -from __future__ import print_function -from builtins import str -from builtins import range -import matplotlib -#matplotlib.use('Agg') # prevents crashes if no X server present (clusters) -from yambopy import * -import matplotlib.pyplot as plt -import sys -import argparse -import numpy as np - -""" -Study the convergence of GW calculations by looking at the change in band-gap value. - -The script reads from all results from calculations (skipping the reference run) -and display them. To avoid running the reference run for nothing, use optimize(...,ref_run=False). -Please note that the first value in the convergence dictionnary will thus not be run. - -Use the band and k-point options (or change default values) according to the size of your k-grid and -the location of the band extrema. -""" - -parser = argparse.ArgumentParser(description='Study GW convergence with regards to the band-gap value.') -#parser.add_argument('-f' ,'--folder' , help='Folder containing SAVE and convergence runs.', required=True) -#parser.add_argument('-v' ,'--variable' , help='Variable tested (e.g. FFTGvecs)' , required=True) -parser.add_argument('folder' , help='Folder containing SAVE and convergence runs.') -parser.add_argument('variable' , help='Variable tested (e.g. FFTGvecs)' ) -parser.add_argument('-bc','--bandc' , help='Lowest conduction band number' , default=27,type=int) -parser.add_argument('-kc','--kpointc' , help='K-point index for conduction band', default=19,type=int) -parser.add_argument('-bv','--bandv' , help='Highest valence band number' , default=26,type=int) -parser.add_argument('-kv','--kpointv' , help='K-point index for valence band' , default=19,type=int) -parser.add_argument('-np','--nopack' , help='Skips packing o- files into .json files', action='store_false') -parser.add_argument('-t' ,'--text' , help='Also print a text file for reference' , action='store_true') -args = parser.parse_args() - -folder = args.folder -var = args.variable -bandc = args.bandc -kpointc= args.kpointc -bandv = args.bandv -kpointv= args.kpointv -nopack = args.nopack -text = args.text - -print('Valence band: ',bandv,'conduction band: ',bandc) -print('K-point VB: ',kpointv, ' k-point CB: ',kpointc) - - -# Packing results (o-* files) from the calculations into yambopy-friendly .json files -if nopack: # True by default, False if -np used - print('Packing ...') - pack_files_in_folder(folder) - print('Packing done.') - -# importing data from .json files in -print('Importing...') -data = YamboAnalyser(folder) - -# extract data according to relevant variable -outvars = data.get_data(var) -invars = data.get_inputfiles_tag(var) -tags = data.get_tags(var) - -# Get only files related to the convergence study of the variable -keys=[] -for key in invars: - if key.startswith(var): - keys.append(key) - -# Ordered to help plotting with lines -keys=sorted(keys) - -print('Preparing output...') -### Output - -# Unit of the variable : -unit = invars[keys[0]]['variables'][var][1] - -# The following variables are used to make the script compatible with both short and extended output -kpindex = tags[keys[0]].tolist().index('K-point') -bdindex = tags[keys[0]].tolist().index('Band') -e0index = tags[keys[0]].tolist().index('Eo') -gwindex = tags[keys[0]].tolist().index('E-Eo') - - -array = np.zeros((len(keys),2)) - -for i,key in enumerate(keys): - # input value - # GbndRnge and BndsRnX_ are special cases - if var.startswith('GbndRng') or var.startswith('BndsRnX'): - # format : [1, nband, ...] - array[i][0] = invars[key]['variables'][var][0][1] - else: - array[i][0] = invars[key]['variables'][var][0] - - # Output value (gap energy) - # First the relevant lines are identified - valence=[] - conduction=[] - for j in range(len(outvars[key]+1)): - if outvars[key][j][kpindex]==kpointc and outvars[key][j][bdindex]==bandc: - conduction=outvars[key][j] - elif outvars[key][j][kpindex]==kpointv and outvars[key][j][bdindex]==bandv: - valence = outvars[key][j] - # Then the gap can be calculated - array[i][1] = conduction[e0index]+conduction[gwindex]-(valence[e0index]+valence[gwindex]) - -if text: - filename = folder+'_'+var+'.dat' - header = 'Variable: '+var+', unit: '+str(unit) - np.savetxt(filename,array,delimiter='\t',header=header) - print(filename) - -plt.plot(array[:,0],array[:,1],'o-') -plt.xlabel(var+' ('+unit+')') -plt.ylabel('$E_{GW} = E_{LDA} + \Delta E$') -plt.show() -#plt.savefig(folder+'_'+var+'.png') diff --git a/tutorial/bn/bse_par_bn.py b/tutorial/bn/bse_par_bn.py deleted file mode 100644 index b0add625..00000000 --- a/tutorial/bn/bse_par_bn.py +++ /dev/null @@ -1,147 +0,0 @@ -# -# Author: Henrique Pereira Coutada Miranda -# Run a BSE calculation using yambo -# one job per q-point for the dielectric function -# -from __future__ import print_function -from builtins import map -from builtins import range -from yambopy import * -from qepy import * -import multiprocessing -import argparse -import sys - -yambo = "yambo" -folder = "bse_par" - -def databases(): - #check if the nscf cycle is present - if os.path.isdir('nscf/bn.save'): - print('nscf calculation found!') - else: - print('nscf calculation not found!') - exit() - - #check if the SAVE folder is present - if not os.path.isdir('database/SAVE'): - if not os.path.isdir('database'): - os.mkdir('database') - print('preparing yambo database') - os.system('cd nscf/bn.save; p2y') - os.system('cd nscf/bn.save; yambo') - os.system('mv nscf/bn.save/SAVE database') - - #check if the SAVE folder is present - if args.doublegrid: - if not os.path.isdir('database_double/SAVE'): - print('preparing yambo database') - os.system('cd nscf_double/bn.save; p2y') - os.system('cd nscf_double/bn.save; yambo') - os.system('mv nscf_double/bn.save/SAVE database_double') - - if not os.path.isdir(folder): - os.mkdir(folder) - os.system('cp -r database/SAVE %s'%folder) - - #initialize the double grid - if args.doublegrid: - print("creating double grid") - f = open('%s/ypp.in'%folder,'w') - f.write("""kpts_map - %DbGd_DB1_paths - "../database_double" - %""") - f.close() - os.system('cd %s; ypp'%folder) - -def run_job(job): - print(job) - os.system(job) - -def run(nthreads=1,cut=False): - databases() - - #create the yambo input file - y = YamboIn('yambo -r -b -o b -V all',folder=folder) - - if cut: - y['CUTGeo'] = 'box z' - y['CUTBox'] = [0,0,10] - - y['RandQpts'] = 1000000 - y['RandGvec'] = [1,'Ry'] - - y['FFTGvecs'] = [30,'Ry'] - y['NGsBlkXs'] = [1,'Ry'] - y['BndsRnXs'] = [[1,30],''] - y.write('%s/yambo_run.in'%folder) - - #get the number of q-points - startk,endk = list(map(int,y['QpntsRXs'][0])) - - #prepare the q-points input files - jobs = [] - for nk in range(1,endk+1): - y['QpntsRXs'] = [[nk,nk],''] - y.write('%s/yambo_q%d.in'%(folder,nk)) - if nk != 1: - jobs.append('cd %s; %s -F yambo_q%d.in -J yambo_q%d -C yambo_q%d 2> log%d'%(folder,yambo,nk,nk,nk,nk)) - - #calculate first q-point and dipoles - os.system('cd %s; %s -F yambo_q1.in -J yambo_q1 -C yambo_q1'%(folder,yambo)) - #copy dipoles to save - os.system('cp %s/yambo_q1/ndb.dip* %s/SAVE'%(folder,folder)) - - p = multiprocessing.Pool(nthreads) - p.map(run_job, jobs) - - #gather all the files - if not os.path.isdir('%s/yambo'%folder): - os.mkdir('%s/yambo'%folder) - os.system('cp %s/yambo_q1/ndb.em* %s/yambo'%(folder,folder)) - os.system('cp %s/*/ndb.em*_fragment* %s/yambo'%(folder,folder)) - - y = YamboIn('yambo -r -b -o b -k sex -y d -V all',folder=folder) - y['FFTGvecs'] = [30,'Ry'] - y['NGsBlkXs'] = [1,'Ry'] - y['BndsRnXs'] = [[1,30],''] - y['BSEBands'] = [[3,6],''] - y['BEnSteps'] = [500,''] - y['BEnRange'] = [[0.0,10.0],'eV'] - y['KfnQP_E'] = [2.91355133,1.0,1.0] #some scissor shift - y.arguments.append('WRbsWF') - y.write('%s/yambo_run.in'%folder) - - print('running yambo') - os.system('cd %s; %s -F yambo_run.in -J yambo'%(folder,yambo)) - -def plot(): - #collect the data - pack_files_in_folder(folder) - - #plot the results using yambo analyser - y = YamboAnalyser() - y.plot_bse( ['eps','diago'] ) - -if __name__ == "__main__": - #parse options - parser = argparse.ArgumentParser(description='Test the yambopy script.') - parser.add_argument('-dg','--doublegrid', action="store_true", help='Use double grid') - parser.add_argument('-r' ,'--run', action="store_true", help='Run the calculation') - parser.add_argument('-c' ,'--cut', action="store_true", help='Use coulomb cutoff') - parser.add_argument('-p' ,'--plot', action="store_true", help='Run the analysis') - parser.add_argument('-t' ,'--nthreads', default=2, help='Run the analysis') - args = parser.parse_args() - nthreads = int(args.nthreads) - - if len(sys.argv)==1: - parser.print_help() - sys.exit(1) - - cut = args.cut - if args.run: - run(nthreads,cut) - if args.plot: - plot() - diff --git a/tutorial/bn/flow-bse.py b/tutorial/bn/flow-bse.py deleted file mode 100644 index aaeda8d1..00000000 --- a/tutorial/bn/flow-bse.py +++ /dev/null @@ -1,60 +0,0 @@ -# Copyright (C) 2019 Alejandro Molina Sanchez - Henrique PC Miranda -# All rights reserved. -# -# This file is part of yambopy -# -# Tutorial File of Yambopy Tasks. BSE flow -# - -#import argparse -#import os -#import shutil -from yambopy.flow import YambopyFlow, P2yTask, YamboTask -#from schedulerpy import Scheduler -from yambopy import yambopyenv - -# Set list of task and dictionary of yambo variables -tasks = [] -yamboin_dict = dict() - -# Set origin of SAVE folder -p2y_task = P2yTask.from_folder('nscf_flow/t2') - -print(p2y_task) - -# Coulomb-cutoff and RIM dictionary -cutoffdict = dict(CUTBox = [0,0,10],CUTGeo='box z',RandQpts=1000000,RandGvec=[1,'RL']) - -# Parallel Environment dictionary -paradict = dict(X_all_q_ROLEs="q",X_all_q_CPU="2") - -# BSE variables dictionary -bsedict = dict(BEnSteps=1000, - FFTGvecs=[10,'Ry'], - BEnRange=[[0,5],'eV'], - BndsRnXs=[1,60], - NGsBlkXs=[1,'Ry'], - BSENGexx=[10,'Ry'], - BSENGBlk=[1,'Ry'], - BSEBands=[7,10]) - -# Merge all dict variables -yamboin_dict = {**yamboin_dict,**cutoffdict,**paradict,**bsedict} - -# Set Yambo task (BSE in this case) -# yamboin_args >> Add arguments (ExtendOut, WRbsWF, EvalKerr, etc.) - -bse_task = YamboTask.from_runlevel([p2y_task],'-r -o b -b -k sex -y d -V all',yamboin_dict,yamboin_args=['WRbsWF']) - -# Introduce each task in the list of task -tasks.append(bse_task) - -# Set the Yambo flow -yambo_flow = YambopyFlow.from_tasks('bse_flow',tasks) -print(yambo_flow) - -# Create the Yambo flow -yambo_flow.create(agressive=True) -# Run the Yambo flow -yambo_flow.run() -print(yambo_flow) diff --git a/tutorial/bn/flow-gw.py b/tutorial/bn/flow-gw.py deleted file mode 100644 index 5c207eab..00000000 --- a/tutorial/bn/flow-gw.py +++ /dev/null @@ -1,59 +0,0 @@ -# Copyright (C) 2019 Alejandro Molina Sanchez - Henrique PC Miranda -# All rights reserved. -# -# This file is part of yambopy -# -# Tutorial File of Yambopy Tasks. GW flow -# - -#import argparse -#import os -#import shutil -from yambopy.flow import YambopyFlow, P2yTask, YamboTask -#from schedulerpy import Scheduler -from yambopy import yambopyenv - -# Set list of task and dictionary of yambo variables -tasks = [] -yamboin_dict = dict() - -# Set origin of SAVE folder -p2y_task = P2yTask.from_folder('nscf_flow/t2') - -print(p2y_task) - -# Coulomb-cutoff and RIM dictionary -cutoffdict = dict(CUTBox = [0,0,10],CUTGeo='box z',RandQpts=1000000,RandGvec=[1,'RL']) - -# Parallel Environment dictionary (serial in this example) -paradict = dict(X_all_q_ROLEs="",X_all_q_CPU="",SE_CPU= "",SE_ROLEs= "") - -# GW variables dictionary (standard variables, more advanced in Yambo Website) -gwdict = dict(FFTGvecs=[10,'Ry'], - BndsRnXp=[1,60], - NGsBlkXp=[1,'Ry'], - GbndRnge=[1,60], - EXXRLvcs=[10,'Ry'], - VXCRLvcs=[10,'Ry'], - QPkrange=[1,19,7,10]) - -# Merge all dict variables -yamboin_dict = {**yamboin_dict,**cutoffdict,**paradict,**gwdict} - -# Set Yambo task (GW in this case) -# yamboin_args >> Add arguments (ExtendOut, WRbsWF, EvalKerr, etc.) - -gw_task = YamboTask.from_runlevel([p2y_task],'-r -g n -p p -V all',yamboin_dict,yamboin_args=['ExtendOut']) - -# Introduce each task in the list of task -tasks.append(gw_task) - -# Set the Yambo flow -yambo_flow = YambopyFlow.from_tasks('gw_flow',tasks) -print(yambo_flow) - -# Create the Yambo flow -yambo_flow.create(agressive=True) -# Run the Yambo flow -yambo_flow.run() -print(yambo_flow) diff --git a/tutorial/bn/flow-pw-bn.py b/tutorial/bn/flow-pw-bn.py deleted file mode 100644 index 35dee925..00000000 --- a/tutorial/bn/flow-pw-bn.py +++ /dev/null @@ -1,75 +0,0 @@ -# Copyright (C) 2018 Henrique Pereira Coutada Miranda -# All rights reserved. -# -# This file is part of yambopy -# -# Tutorial File of Yambopy Tasks -# -# 1. PwRelaxTask is organized in: -# (a) Atomic relaxation -# (b) Lattice relaxation -# (c) SCF calculation -# 2. PwBandsTaks is organized in: -# (a) SCF calculation -# (a) BANDS calculation -# 3. PwNscfTaks is organized in: -# (a) SCF calculation -# (a) NSCF calculation -# (a) P2Y calculation -from numpy import sqrt -import argparse -import os -import shutil -from yambopy.data.structures import BN -from qepy.lattice import Path -from qepy.matdyn import Matdyn -from yambopy.io.factories import PwNscfTasks, PwBandsTasks, PwRelaxTasks -from yambopy.flow import YambopyFlow, PwTask, E2yTask, YamboTask -from schedulerpy import Scheduler -from yambopy import yambopyenv - -nscf_bands = 60 -kpoints = [6,6,1] -nscf_kpoints = [12,12,1] -ecut = 20 -npoints = 10 -pseudo_dir = '../../pseudos' -path_kpoints = Path([ [[0.0, 0.0, 0.0],'G'], - [[0.5, 0.0, 0.0],'M'], - [[1./3,1./3,0.0],'K'], - [[0.0, 0.0, 0.0],'G']], [int(npoints*2),int(npoints),int(sqrt(5)*npoints)]) - -def relax(): - qe_relax_atoms_task, qe_relax_cell_task, qe_scf_task = PwRelaxTasks(BN,kpoints,ecut,cell_dofree='2Dxy',pseudo_dir=pseudo_dir) - - relax_flow = YambopyFlow.from_tasks('relax_flow',[qe_relax_atoms_task,qe_relax_cell_task,qe_scf_task]) - relax_flow.create(agressive=True) - relax_flow.run() - -def bands(): - pw_scf,pw_bands = PwBandsTasks(BN,kpoints,ecut,nscf_bands,path_kpoints,spin="spinor",pseudo_dir=pseudo_dir) - bands_flow = YambopyFlow.from_tasks('bands_flow',[pw_scf,pw_bands]) - bands_flow.create(agressive=True) - bands_flow.run() - -def nscf(): - pw_scf,pw_nscf,p2y_task = PwNscfTasks(BN,kpoints,ecut,nscf_bands,nscf_kpoints,spin="spinor",pseudo_dir=pseudo_dir) - nscf_flow = YambopyFlow.from_tasks('nscf_flow',[pw_scf,pw_nscf,p2y_task]) - nscf_flow.create(agressive=True) - nscf_flow.run() - print(nscf_flow) - -if __name__ == "__main__": - parser = argparse.ArgumentParser(description='Choose Yambopy Task.') - parser.add_argument('-r' ,'--relax', action="store_true", help='Structural relaxation Task') - parser.add_argument('-b' ,'--bands', action="store_true", help='Scf and Bands calculation Task') - parser.add_argument('-n' ,'--nscf', action="store_true", help='Scf, Nscf and p2y calculation Task') - args = parser.parse_args() - -if args.relax: - relax() -if args.bands: - bands() -if args.nscf: - nscf() - diff --git a/tutorial/bn/gw_cutoff_bn.py b/tutorial/bn/gw_cutoff_bn.py deleted file mode 100644 index 30ba2e78..00000000 --- a/tutorial/bn/gw_cutoff_bn.py +++ /dev/null @@ -1,146 +0,0 @@ -# -# Author: Henrique Pereira Coutada Miranda -# Run multiple GW calculations using Yambo for Boron Nitride -# using different layer separations with or without the coulomb truncation -# -from __future__ import division, print_function -from yambopy import * -from qepy import * -from schedulerpy import * -import argparse - -yambo = 'yambo' - -# scheduler -scheduler = Scheduler.factory - -def get_inputfile(vac): - """ Define a Quantum espresso input file for boron nitride - """ - qe = PwIn() - qe.set_atoms([['N',[0.0,0.0,0.5]], - ['B',[1/3,2/3,0.5]]]) - qe.atypes = {'B': [10.811, "B.pbe-mt_fhi.UPF"], - 'N': [14.0067,"N.pbe-mt_fhi.UPF"]} - - qe.control['prefix'] = "'bn'" - qe.control['wf_collect'] = '.true.' - qe.control['pseudo_dir'] = "'../../../pseudos/'" - qe.system['celldm(1)'] = 4.7 - qe.system['celldm(3)'] = vac/qe.system['celldm(1)'] - qe.system['ecutwfc'] = 60 - qe.system['occupations'] = "'fixed'" - qe.system['nat'] = 2 - qe.system['ntyp'] = 2 - qe.system['ibrav'] = 4 - qe.kpoints = [12, 12, 1] - qe.electrons['conv_thr'] = 1e-8 - return qe - -#scf -def scf(vac,folder): - if not os.path.isdir('scf'): - os.mkdir('scf') - qe = get_inputfile(vac) - qe.control['calculation'] = "'scf'" - qe.write('%s/bn.scf'%folder) - -#nscf -def nscf(vac,kpoints,folder): - if not os.path.isdir(folder): - os.mkdir(folder) - qe = get_inputfile(vac) - qe.control['calculation'] = "'nscf'" - qe.electrons['diago_full_acc'] = ".true." - qe.electrons['conv_thr'] = 1e-8 - qe.system['nbnd'] = 30 - qe.system['force_symmorphic'] = ".true." - qe.kpoints = kpoints - qe.write('%s/bn.nscf'%folder) - -#parse options -parser = argparse.ArgumentParser(description='Calculations w/o Coulomb cutoff for various vacuum separations.') -parser.add_argument('-r','--run', action="store_true", help='Run scf+nscf+GW calculations for different vacuum distances') -parser.add_argument('-a','--analyse', action="store_true", help='Analyse GW results') -parser.add_argument('-c','--cut', action="store_true", help='Use Coulomb cutoff in GW runs') -parser.add_argument('-t','--nthreads', help='Number of threads', default=2 ) -args = parser.parse_args() - -if len(sys.argv)==1: - parser.print_help() - sys.exit(1) - -separations = [12,14,16,18,20,22,23,24,25] -if args.run: - for vac in separations: - shell=scheduler() - folder = 'gw_cutoff/%d'%vac - scf_folder = '%s/scf'%folder - nscf_folder = '%s/nscf'%folder - shell.add_command('mkdir -p %s'%scf_folder) - shell.add_command('mkdir -p %s'%nscf_folder) - shell.run() - - #if database not present calculate it - if not os.path.isdir("%s/SAVE"%folder): - scf_run = scheduler() - print("vacuum: %d"%vac) - print('calculate scf') - scf(vac,'%s/scf'%folder) - scf_run.add_command("cd %s; mpirun -np %s pw.x -inp bn.scf > scf.log"%(scf_folder,args.nthreads)) #scf - scf_run.run() - - print('calculate nscf') - nscf_run = scheduler() - nscf_run.add_command('cp -r %s/bn.save %s/'%(scf_folder,nscf_folder)) - nscf(vac,[6,6,1],'%s/nscf'%folder) - nscf_run.add_command("cd %s; mpirun -np %s pw.x -inp bn.nscf > nscf.log"%(nscf_folder,args.nthreads)) #nscf - nscf_run.run() - - print('run p2y and yambo') - p2y_run = scheduler() - p2y_run.add_command('cd %s/bn.save; p2y > p2y.log'%nscf_folder) - p2y_run.add_command('yambo > yambo.log') - p2y_run.add_command('mv SAVE ../../') - p2y_run.run() - - #create the yambo input file - if args.cut: - y = YamboIn.from_runlevel('%s -r -d -g n -V all'%yambo,folder=folder) - else: - y = YamboIn.from_runlevel('%s -d -g n -V all'%yambo,folder=folder) - - QPKrange,_ = y['QPkrange'] - y['QPkrange'] = [QPKrange[:2]+[3,6],''] - y['FFTGvecs'] = [15,'Ry'] - y['NGsBlkXd'] = [1,'RL'] - y['BndsRnXd'] = [[1,30],''] - y['ETStpsXd'] = [50,''] - - if args.cut: - y['CUTGeo'] = "box z" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere X/Y/Z/XY.. - y['CUTBox'] = [[ 0.00, 0.00, vac-2],'' ] # [CUT] [au] Box sides - - y.write('gw_cutoff/%d/yambo_run.in'%vac) - - print('running yambo') - run_yambo = scheduler() - run_yambo.add_command('cd %s; %s -F yambo_run.in -J vac_%d -C yambo > vac_%d.log'%(folder,yambo,vac,vac)) - run_yambo.run() - -if args.analyse: - #collect all the data pack the files in .json files - for vac in separations: - folder = 'gw_cutoff/%d/yambo'%vac - save_folder = 'gw_cutoff/%d'%vac - y = YamboOut(folder=folder,save_folder=save_folder) - y.pack() - - shell = scheduler() - shell.add_command('cp gw_cutoff/%d/yambo.json gw_cutoff/%d.json'%(vac,vac)) - shell.run() - - #plot the band structure - ya = YamboAnalyser('gw_cutoff') - ya.plot_gw(['qp'],cols=(lambda x: x[2]+x[3],)) - ya.plot_gw(['qp'],cols=(lambda x: x[2]+x[3],),rows=(lambda x: x[2]-x[1],)) diff --git a/tutorial/bn/gw_pp_bn.py b/tutorial/bn/gw_pp_bn.py deleted file mode 100644 index cf241dc4..00000000 --- a/tutorial/bn/gw_pp_bn.py +++ /dev/null @@ -1,121 +0,0 @@ -# -# Author: Henrique Pereira Coutada Miranda -# Date: 18/10/2015 -# Parallelize a GW calculation using Yambo -# In this example we take advantage of the fact that the q points of the dielectric function -# are totally independent calculations so its a good idea to calculate them in separate jobs -# These example runs locally, if you want to make it work behind a queing system you need to -# modify it accordingly -# -#from __future__ import print_function, import division -from yambopy import * -from qepy import * -from schedulerpy import * -import matplotlib.pyplot as plt -import argparse - -#parse options -parser = argparse.ArgumentParser(description='Manual parallelisation of the dielectric function along q points.') -parser.add_argument('-c', '--calc', action="store_true", help='calculate the manually parallelised GW') -parser.add_argument('-p', '--plot', action="store_true", help='plot the results') -args = parser.parse_args() - -if len(sys.argv)==1: - parser.print_help() - sys.exit(1) - -yambo = 'yambo' -folder = 'gw_pp_par' -scheduler = Scheduler.factory - -#check if the nscf cycle is present -if os.path.isdir('nscf/bn.save'): - print('nscf calculation found!') -else: - print('nscf calculation not found!') - exit() - -#check if the SAVE folder is present -if not os.path.isdir('database/SAVE'): - print('preparing yambo database') - p2y_run = scheduler() - p2y_run.add_command('mkdir -p database') - p2y_run.add_command('cd nscf/bn.save; p2y > p2y.log') - p2y_run.add_command('yambo > yambo.log') - p2y_run.add_command('mv SAVE ../../database/') - p2y_run.run() - -if not os.path.isdir('%s/SAVE'%folder): - s = scheduler() - s.add_command('mkdir -p %s'%folder) - s.add_command('cd %s; cp -r ../database/SAVE .'%folder) - s.run() - -if args.calc: - #create the yambo input file for dipoles and plasmon pole - y = YamboIn.from_runlevel('%s -p p -V all'%yambo,folder=folder) - _,nqpoints = y['QpntsRXp'][0] - - y['FFTGvecs'] = [15,'Ry'] - y['NGsBlkXp'] = [1,'Ry'] - y['BndsRnXp'] = [[1,30],''] - - #prepare the q-points input files - for nq in range(1,int(nqpoints)+1): - y['QpntsRXp'] = [[nq,nq],''] - y.write('%s/yambo_q%d.in'%(folder,nq)) - #calculate first q-point and dipoles - shell = scheduler() - shell.add_command('cd %s; %s -F yambo_q1.in -J 1'%(folder,yambo)) - shell.add_command('mkdir -p yambo') - #gather the dipoles in save - shell.add_command('cp 1/ndb.dipoles* SAVE') - shell.add_command('cp 1/ndb.pp SAVE') - #run all - print('running separate yambo files') - for nq in range(2,int(nqpoints)+1): shell.add_command('%s -F yambo_q%s.in -J %s'%(yambo,str(nq),str(nq))) - shell.run() - - #create the yambo input file for gw - y = YamboIn.from_runlevel('yambo -p p -g n -V all',folder=folder) - QPKrange,_ = y['QPkrange'] - y['QPkrange'] = [QPKrange[:2]+[3,6],''] - y['FFTGvecs'] = [15,'Ry'] - y['NGsBlkXp'] = [1,'Ry'] - y['BndsRnXp'] = [[1,30],''] - y.write('%s/yambo_run.in'%folder) - - yambo_run = scheduler() - yambo_run.add_command('cd %s'%folder) - #gather all files - for nq in range(1,int(nqpoints)+1): - yambo_run.add_command('cp {0}/ndb.pp_fragment* yambo'.format(str(nq))) - yambo_run.add_command('mv l-{0}* r-{1}* {2}'.format(str(nq),str(nq),str(nq))) - print('running gw') - yambo_run.add_command('%s -F yambo_run.in -J yambo'%yambo) - yambo_run.run() - -if args.plot: - - # Define path in reduced coordinates using Class Path - npoints = 10 - path = Path([ [[ 0.0, 0.0, 0.0],'$\Gamma$'], - [[ 0.5, 0.0, 0.0],'M'], - [[1./3.,1./3., 0.0],'K'], - [[ 0.0, 0.0, 0.0],'$\Gamma$']], [int(npoints*2),int(npoints),int(sqrt(5)*npoints)] ) - - # Read Lattice information from SAVE - lat = YamboSaveDB.from_db_file(folder='%s/SAVE'%folder,filename='ns.db1') - # Read QP database - y = YamboQPDB.from_db(filename='ndb.QP',folder='%s/yambo'%folder) - - # 2. Plot of KS and QP eigenvalues NOT interpolated along the path - ks_bs_0, qp_bs_0 = y.get_bs_path(lat,path) - - fig = plt.figure(figsize=(4,5)) - ax = fig.add_axes( [ 0.20, 0.20, 0.70, 0.70 ]) - - ks_bs_0.plot_ax(ax,legend=True,color_bands='r',label='KS') - qp_bs_0.plot_ax(ax,legend=True,color_bands='b',label='QP-GW') - - plt.show() diff --git a/tutorial/mos2/.gitignore b/tutorial/mos2/.gitignore deleted file mode 100644 index a1d9c993..00000000 --- a/tutorial/mos2/.gitignore +++ /dev/null @@ -1,20 +0,0 @@ -relax -scf -nscf -database -nscf_double -database_double -gw -gw_conv -gw_cutoff -gw_par -bse -bse_dbg -bse_conv -bse_par -bse_par_bug -gw_bse -bands -jobs.sh -*.json -*.log diff --git a/tutorial/mos2/bse_mos2.py b/tutorial/mos2/bse_mos2.py deleted file mode 100644 index 69bd7af6..00000000 --- a/tutorial/mos2/bse_mos2.py +++ /dev/null @@ -1,129 +0,0 @@ -# -# Author: Henrique Pereira Coutada Miranda -# Run a GW calculation using yambo -# -from __future__ import print_function -from builtins import range -from yambopy import * -from qepy import * -import argparse - -yambo = "yambo" -p2y = "p2y" -folder='bse' - -def doublegrid(): - global folder - folder = "%s_dbg"%folder - database() - - #check if the nscf cycle is present - if os.path.isdir('nscf_double/mos2.save'): - print('nscf_double calculation found!') - else: - print('nscf_double calculation not found!') - exit() - - #check if the SAVE folder is present - if not os.path.isdir('database_double/SAVE'): - if not os.path.isdir('database_double'): - os.mkdir('database_double') - print('preparing yambo database') - # we don't need to read the wavefunctions for the double grid - os.system('cd nscf_double/mos2.save; %s -w > p2y.log'%p2y) - os.system('cd nscf_double/mos2.save; %s > yambo.log'%yambo) - os.system('mv nscf_double/mos2.save/SAVE database_double') - - #copy databases - if not os.path.isdir(folder): - os.mkdir(folder) - os.system('cp -r database/SAVE %s'%folder) - - #initialize the double grid - print("creating double grid") - f = open('%s/ypp.in'%folder,'w') - f.write("""kpts_map - %DbGd_DB1_paths - "../database_double" - %""") - f.close() - os.system('cd %s; ypp'%folder) - -def database(): - #check if the nscf cycle is present - if os.path.isdir('nscf/mos2.save'): - print('nscf calculation found!') - else: - print('nscf calculation not found!') - - #check if the SAVE folder is present - if not os.path.isdir('database/SAVE'): - if not os.path.isdir('database'): - os.mkdir('database') - print('preparing yambo database') - # we don't need to read the wavefunctions for the double grid - os.system('cd nscf/mos2.save; %s > p2y.log'%p2y) - os.system('cd nscf/mos2.save; %s > yambo.log'%yambo) - os.system('mv nscf/mos2.save/SAVE database') - - #copy databases - if not os.path.isdir(folder): - os.mkdir(folder) - os.system('cp -r database/SAVE %s'%folder) - -def run(): - database() - - #check if the SAVE folder is present - if not os.path.isdir('database/SAVE'): - if not os.path.isdir('database'): - os.mkdir('database') - print('preparing yambo database') - os.system('cd nscf/mos2.save; %s > p2y.log'%p2y) - os.system('cd nscf/mos2.save; %s > yambo.log'%yambo) - os.system('mv nscf/mos2.save/SAVE database') - - #create the yambo input file - y = YamboIn('%s -b -o b -k sex -y d -V all'%yambo,folder=folder) - - y['FFTGvecs'] = [20,'Ry'] - y['NGsBlkXs'] = [1,'Ry'] - y['BndsRnXs'] = [1,40] - y['BSEBands'] = [8,11] - y['BEnSteps'] = [500,''] - y['BEnRange'] = [[0.0,6.0],'eV'] - - y.arguments.append('WRbsWF') - y.write('%s/yambo_run.in'%folder) - - print('running yambo') - os.system('cd %s; %s -F yambo_run.in -J yambo'%(folder,yambo)) - -def analyse(): - #pack in a json file - y = YamboOut('bse') - y.pack() - - #get the absorption spectra - a = YamboBSEAbsorptionSpectra('yambo',path='bse') - excitons = a.get_excitons(min_intensity=0.5,max_energy=5,Degen_Step=0.001) - print( "nexcitons: %d"%len(excitons) ) - print( "excitons:" ) - print( excitons ) - a.get_wavefunctions(Degen_Step=0.001,repx=list(range(-1,2)),repy=list(range(-1,2)),repz=list(range(1)), - Cells=[13,13,1],Hole=[0,0,9+.5], FFTGvecs=10,wf=True) - a.write_json() - -if __name__ == '__main__': - #parse options - parser = argparse.ArgumentParser(description='Test the yambopy script.') - parser.add_argument('-r' ,'--run', action="store_true", help='Use double grid') - parser.add_argument('-dg' ,'--doublegrid', action="store_true", help='Use double grid') - parser.add_argument('-a', '--analyse', action="store_true", help='plot the results') - args = parser.parse_args() - - if args.doublegrid: - doublegrid() - - if args.run: run() - if args.analyse: analyse() diff --git a/tutorial/mos2/bse_par_mos2.py b/tutorial/mos2/bse_par_mos2.py deleted file mode 100644 index 5d6c5f93..00000000 --- a/tutorial/mos2/bse_par_mos2.py +++ /dev/null @@ -1,117 +0,0 @@ -# -# Author: Henrique Pereira Coutada Miranda -# Run a BSE calculation using yambo -# one job per q-point for the dielectric function -# -from __future__ import print_function -from builtins import map -from builtins import range -from multiprocessing import Pool -from yambopy import * -from qepy import * -import multiprocessing -import argparse -import sys - -yambo = "yambo" -prefix = "mos2" -folder = "bse_par" - -def databases(): - #check if the nscf cycle is present - if os.path.isdir('nscf/%s.save'%prefix): - print('nscf calculation found!') - else: - print('nscf calculation not found!') - exit() - - #check if the SAVE folder is present - if not os.path.isdir('database/SAVE'): - if not os.path.isdir('database'): - os.mkdir('database') - print('preparing yambo database') - os.system('cd nscf/%s.save; p2y'%prefix) - os.system('cd nscf/%s.save; %s'%(prefix,yambo)) - os.system('mv nscf/%s.save/SAVE database'%prefix) - - if not os.path.isdir(folder): - os.mkdir(folder) - os.system('cp -r database/SAVE %s'%folder) - -def run_job(job): - print(job) - os.system(job) - -def run(nthreads=1): - databases() - - #create the yambo input file - y = YamboIn('%s -r -b -o b -V all'%yambo,folder=folder) - - y['FFTGvecs'] = [15,'Ry'] - y['NGsBlkXs'] = [1,'Ry'] - y['BndsRnXs'] = [1,40] - y.write('%s/yambo_run.in'%folder) - - #get the number of q-points - startk,endk = list(map(int,y['QpntsRXs'][0])) - - #prepare the q-points input files - jobs = [] - for nk in range(1,endk+1): - y['QpntsRXs'] = [[nk,nk],''] - y.write('%s/yambo_q%d.in'%(folder,nk)) - if nk != 1: - jobs.append('cd %s; %s -F yambo_q%d.in -J yambo_q%d -C yambo_q%d 2> log%d'%(folder,yambo,nk,nk,nk,nk)) - - #calculate first q-point and dipoles - os.system('cd %s; %s -F yambo_q1.in -J yambo_q1 -C yambo_q1'%(folder,yambo)) - #copy dipoles to save - os.system('cp %s/yambo_q1/ndb.dip* %s/SAVE'%(folder,folder)) - - p = multiprocessing.Pool(nthreads) - p.map(run_job, jobs) - - #gather all the files - if not os.path.isdir('%s/yambo'%folder): - os.mkdir('%s/yambo'%folder) - os.system('cp %s/yambo_q1/ndb.em* %s/yambo'%(folder,folder)) - os.system('cp %s/*/ndb.em*_fragment* %s/yambo'%(folder,folder)) - - y = YamboIn('%s -r -b -o b -k sex -y d -V all'%yambo,folder=folder) - y['FFTGvecs'] = [15,'Ry'] - y['NGsBlkXs'] = [1,'Ry'] - y['BndsRnXs'] = [1,40] - y['BSEBands'] = [8,11] - y['BEnSteps'] = 500 - y['BEnRange'] = [[0.0,6.0],'eV'] - y.arguments.append('WRbsWF') - - y.write('%s/yambo_run.in'%folder) - os.system('cd %s; %s -F yambo_run.in -J yambo'%(folder,yambo)) - -def plot(): - #collect the data - pack_files_in_folder(folder) - - #plot the results using yambo analyser - y = YamboAnalyser() - y.plot_bse('eps') - -if __name__ == "__main__": - #parse options - parser = argparse.ArgumentParser(description='Parallel BSE calculation') - parser.add_argument('-r' ,'--run', action="store_true", help='Run the calculation') - parser.add_argument('-p' ,'--plot', action="store_true", help='Run the analysis') - parser.add_argument('-t' ,'--nthreads', default=2, help='Run the analysis') - args = parser.parse_args() - nthreads = int(args.nthreads) - - if len(sys.argv)==1: - parser.print_help() - sys.exit(1) - - if args.run: - run(nthreads) - if args.plot: - plot() diff --git a/tutorial/mos2/clean.sh b/tutorial/mos2/clean.sh deleted file mode 100644 index 09786c93..00000000 --- a/tutorial/mos2/clean.sh +++ /dev/null @@ -1 +0,0 @@ -rm -rf bands relax scf nscf database nscf_double database_double gw gw_conv gw_cutoff gw_par bse bse_dbg bse_conv bse_par bse_par_bug gw_bse relax.log scf.log nscf.log nscf_double.log yambo_bse.log yambo_gw.log yambo.log p2y.log yambo_par_bse.log jobs.sh *.json proj.in run.sh diff --git a/tutorial/mos2/flow.py b/tutorial/mos2/flow.py deleted file mode 100644 index 5bdeeec0..00000000 --- a/tutorial/mos2/flow.py +++ /dev/null @@ -1,43 +0,0 @@ -# Copyright (C) 2018 Henrique Pereira Coutada Miranda -# All rights reserved. -# -# This file is part of yambopy -# -""" - This is an example of a BSE calculation for MoS2 - using the new Flow/Task methods of yambopy. - The approach is the same as the one implemented in Abipy. -""" -from yambopy.data.structures import MoS2 -from qepy.pw import PwIn -from yambopy.flow import YambopyFlow, PwTask, P2yTask, YamboTask - -#create a QE scf task and run -qe_input = PwIn.from_structure_dict(MoS2,kpoints=[12,12,1],ecut=30) -qe_scf_task = PwTask.from_input(qe_input) - -#create a QE nscf task and run -qe_input = qe_input.copy().set_nscf(20) -qe_nscf_task = PwTask.from_input([qe_input,qe_scf_task],dependencies=qe_scf_task) - -#create a p2y nscf task and run -p2y_task = P2yTask.from_nscf_task(qe_nscf_task) - -#create a yambo optics task and run -yamboin_dict = dict(NGsBlkXs=[1,'Ry'], - BndsRnXs=[[1,20],''], - BSEBands=[[8,11],''], - BEnRange=[[0.0,6.0],'eV'], - BEnSteps=[1000,'']) - -yambo_task = YamboTask.from_runlevel(p2y_task,'-b -o b -k sex -y d', - yamboin_dict,dependencies=p2y_task) -print(yambo_task) - -#create yamboflow -yambo_flow = YambopyFlow.from_tasks('flow',[qe_scf_task,qe_nscf_task,p2y_task,yambo_task]) -print(yambo_flow) -yambo_flow.create() -yambo_flow.dump_run() -print(yambo_flow) -yambo_flow.run() diff --git a/tutorial/mos2/gs_mos2.py b/tutorial/mos2/gs_mos2.py deleted file mode 100644 index 1e9b3cf4..00000000 --- a/tutorial/mos2/gs_mos2.py +++ /dev/null @@ -1,195 +0,0 @@ -# -# Author: Henrique Pereira Coutada Miranda -# Run a MoS2 groundstate calculation using Quantum Espresso -# -from __future__ import print_function, division -from builtins import zip -from qepy import * -import argparse -import sys - -scf_kpoints = [ 9, 9,1] -nscf_kpoints = [12,12,1] -dg_kpoints = [24,24,1] -pw = 'pw.x' -ph = 'ph.x' -prefix = 'mos2' - -npoints = 20 -p = Path([ [[0.0, 0.0, 0.0],'G'], - [[0.5, 0.0, 0.0],'M'], - [[1./3,1./3,0.0],'K'], - [[0.0, 0.0, 0.0],'G']], [int(npoints*2),int(npoints),int(sqrt(5)*npoints)]) - -# -# Create the input files -# -def get_inputfile(): - """ Define a Quantum espresso input file for MoS2 - """ - qe = PwIn() - a = 5.838 - c = 18 - qe.atoms = [['Mo',[2/3,1/3,0.5]], - [ 'S',[1/3,2/3, 2.92781466/c+0.5]], - [ 'S',[1/3,2/3,-2.92781466/c+0.5]]] - qe.atypes = {'Mo': [10.811, "Mo.pz-mt_fhi.UPF"], - 'S': [14.0067, "S.pz-mt_fhi.UPF"]} - - qe.control['prefix'] = "'mos2'" - qe.control['wf_collect'] = '.true.' - qe.control['verbosity'] = "'high'" - qe.control['pseudo_dir'] = "'../pseudos'" - qe.system['celldm(1)'] = a - qe.system['celldm(3)'] = c/qe.system['celldm(1)'] - qe.system['ecutwfc'] = 60 - qe.system['occupations'] = "'fixed'" - qe.system['nat'] = 3 - qe.system['ntyp'] = 2 - qe.system['ibrav'] = 4 - qe.kpoints = scf_kpoints - qe.electrons['conv_thr'] = 1e-8 - return qe - -#relax -def relax(): - if not os.path.isdir('relax'): - os.mkdir('relax') - qe = get_inputfile() - qe.control['calculation'] = "'vc-relax'" - qe.ions['ion_dynamics'] = "'bfgs'" - qe.cell['cell_dynamics'] = "'bfgs'" - qe.cell['cell_dofree'] = "'2Dxy'" - qe.write('relax/mos2.scf') - -#scf -def scf(): - if not os.path.isdir('scf'): - os.mkdir('scf') - qe = get_inputfile() - qe.control['calculation'] = "'scf'" - qe.write('scf/mos2.scf') - -#nscf -def nscf_kpoints_folder(kpoints,folder): - if not os.path.isdir(folder): - os.mkdir(folder) - qe = get_inputfile() - qe.control['calculation'] = "'nscf'" - qe.electrons['diago_full_acc'] = ".true." - qe.electrons['conv_thr'] = 1e-8 - qe.system['nbnd'] = 20 - qe.system['force_symmorphic'] = ".true." - qe.kpoints = kpoints - qe.write('%s/mos2.nscf'%folder) - -#nscf -def nscf(): - nscf_kpoints_folder(nscf_kpoints,'nscf') - -def nscf_double(): - nscf_kpoints_folder(dg_kpoints,'nscf_double') - -#bands -def bands(): - if not os.path.isdir('bands'): - os.mkdir('bands') - qe = get_inputfile() - qe.control['calculation'] = "'bands'" - qe.electrons['diago_full_acc'] = ".true." - qe.electrons['conv_thr'] = 1e-8 - qe.system['nbnd'] = 13 - qe.system['force_symmorphic'] = ".true." - qe.ktype = 'crystal' - qe.set_path(p) - qe.write('bands/%s.bands'%prefix) - -def update_positions(pathin,pathout): - """ update the positions of the atoms in the scf file using the output of the relaxation loop - """ - e = PwXML('mos2',path=pathin) - pos = e.get_scaled_positions() - - q = PwIn('%s/mos2.scf'%pathin) - print("old celldm(1)", q.system['celldm(1)']) - q.system['celldm(1)'] = e.cell[0][0] - print("new celldm(1)", q.system['celldm(1)']) - q.atoms = list(zip([a[0] for a in q.atoms],pos)) - q.write('%s/mos2.scf'%pathout) - -def run_relax(nthreads=1): - print("running relax:") - os.system("cd relax; mpirun -np %d %s -inp mos2.scf > relax.log"%(nthreads,pw)) #relax - update_positions('relax','scf') - print("done!") - -def run_scf(nthreads=1): - print("running scf:") - os.system("cd scf; mpirun -np %d %s -inp mos2.scf > scf.log"%(nthreads,pw)) #scf - print("done!") - -def run_nscf(nthreads=1): - print("running nscf:") - os.system("cp -r scf/mos2.save nscf/") #nscf - os.system("cd nscf; mpirun -np %d %s -inp mos2.nscf -nk %d > nscf.log"%(nthreads,pw,nthreads)) #nscf - print("done!") - -def run_nscf_double(nthreads=1): - print("running nscf_double:") - os.system("cp -r scf/mos2.save nscf_double/") #nscf - os.system("cd nscf_double; mpirun -np %d %s -inp mos2.nscf -nk %d > nscf_double.log"%(nthreads,pw,nthreads)) #nscf - print("done!") - -def run_bands(nthreads=1): - print("running bands:") - os.system("cp -r scf/%s.save bands/"%prefix) - os.system("cd bands; mpirun -np %d %s -inp %s.bands -nk %d > bands.log"%(nthreads,pw,prefix,nthreads)) - print("done!") - -def run_plot(): - print("running plotting:") - xml = PwXML(prefix=prefix,path='bands') - xml.plot_eigen(p) - -if __name__ == "__main__": - - #parse options - parser = argparse.ArgumentParser(description='Test the yambopy script.') - parser.add_argument('-r' ,'--relax', action="store_true", help='Structural relaxation') - parser.add_argument('-s' ,'--scf', action="store_true", help='Self-consistent calculation') - parser.add_argument('-n' ,'--nscf', action="store_true", help='Non self-consistent calculation') - parser.add_argument('-n2','--nscf_double', action="store_true", help='Non self-consistent calculation for the double grid') - parser.add_argument('-b' ,'--bands', action="store_true", help='Calculate band-structure') - parser.add_argument('-p' ,'--phonon', action="store_true", help='Phonon calculation') - parser.add_argument('-t' ,'--nthreads', help='Number of threads', default=2 ) - args = parser.parse_args() - - nthreads = int(args.nthreads) - print( "Using %d threads"%nthreads ) - - if len(sys.argv)==1: - parser.print_help() - sys.exit(1) - - # create input files and folders - relax() - scf() - nscf() - nscf_double() - bands() - - if args.relax: - run_relax(nthreads) - - if args.scf: - run_scf(nthreads) - - if args.nscf: - run_nscf(nthreads) - - if args.nscf_double: - run_nscf_double(nthreads) - - if args.bands: - run_bands(nthreads) - run_plot() diff --git a/tutorial/mos2/proj_mos2.py b/tutorial/mos2/proj_mos2.py deleted file mode 100644 index 8b950367..00000000 --- a/tutorial/mos2/proj_mos2.py +++ /dev/null @@ -1,76 +0,0 @@ -from __future__ import print_function, division -# -# Author: Henrique Pereira Coutada Miranda -# Example script to plot the weigth of the atomic species in the bandstructure -# -from qepy import * -import sys -import argparse -import matplotlib.pyplot as plt - - -folder = 'bands' - -npoints = 20 -p = Path([ [[0.0, 0.0, 0.0],'G'], - [[0.5, 0.0, 0.0],'M'], - [[1./3,1./3, 0.0],'K'], - [[0.0, 0.0, 0.0],'G']], [int(npoints*2),int(npoints),int(sqrt(5)*npoints)]) - -#parse options -parser = argparse.ArgumentParser(description='Test the yambopy script.') -parser.add_argument('-c' ,'--calc', action="store_true", help='Project orbitals') -parser.add_argument('-a' ,'--analyse', action="store_true", help='Analyse data') -parser.add_argument('-p1' ,'--plot_size', action="store_true", help='Analyse data') -parser.add_argument('-p2' ,'--plot_orbital', action="store_true", help='Analyse data') -args = parser.parse_args() - -if len(sys.argv)==1: - parser.print_help() - sys.exit(1) - -if args.calc: - f = open('proj.in','w') - projwfc = ProjwfcIn('mos2') - projwfc.write(folder=folder) - projwfc.run(folder=folder) - -if args.analyse: - pxml = ProjwfcXML('mos2',path=folder) - # obtain the list of orbitals and quantum numbers - print(pxml) - print("Writting projections") - pxml.write_proj() - print("done!") - -if args.plot_size: - pxml = ProjwfcXML('mos2',path=folder) - print(pxml) - - # select orbitals to plot - # example1 mo, s2 and mos2 - mo = list(range(16)) #list containing the indexes of all the orbitals of mo - s = list(range(16,48)) #list containing the indexes of all the orbitals of s - - fig = plt.figure(figsize=(30,10)) - for n,(orb,title) in enumerate(zip([mo,s,mo+s],['mo','s','mos2'])): - ax = plt.subplot(1,3,n+1) - plt.title(title) - pxml.plot_eigen(ax,path=p,selected_orbitals=orb,size=40) - ax.set_ylim([-7,6]) - plt.show() - -if args.plot_orbital: - pxml = ProjwfcXML('mos2',path=folder) - print(pxml) - - # select orbitals to plot - # example1 mo, s2 - mo = list(range(16)) #list containing the indexes of all the orbitals of mo - s = list(range(16,48)) #list containing the indexes of all the orbitals of s - - fig = plt.figure(figsize=(8,10)) - ax = plt.subplot(1,1,1) - pxml.plot_eigen(ax,path=p,selected_orbitals=mo,selected_orbitals_2=s,size=40,cmap='RdBu') - ax.set_ylim([-7,6]) - plt.show() diff --git a/tutorial/mos2/pseudos/Mo.pz-mt_fhi.UPF b/tutorial/mos2/pseudos/Mo.pz-mt_fhi.UPF deleted file mode 100644 index 7d334bde..00000000 --- a/tutorial/mos2/pseudos/Mo.pz-mt_fhi.UPF +++ /dev/null @@ -1,2008 +0,0 @@ - - - Generated using FHI98PP, converted with fhi2upf.x v.5.0.1 - Author: Abinit web site - Generation date: 10-Jul-2012, PG - Pseudopotential type: SL - Element: Mo - Functional: SLA-PW - - Suggested minimum cutoff for wavefunctions: 0. Ry - Suggested minimum cutoff for charge density: 0. Ry - The Pseudo was generated with a Non-Relativistic Calculation - L component and cutoff radius for Local Potential: 1 0.0000 - - Valence configuration: - nl pn l occ Rcut Rcut US E pseu - 5s 5 0 2.00 0.000 0.000 0.000000 - 5p 5 1 0.00 0.000 0.000 0.000000 - 4d 4 2 4.00 0.000 0.000 0.000000 - 4f 4 3 0.00 0.000 0.000 0.000000 - - Generation configuration: not available. - Comment: - molybdenum, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (19 - - - - - - - - 1.488095238095200E-004 1.524851190476200E-004 1.562515014881000E-004 1.601109135748500E-004 - 1.640656531401500E-004 1.681180747727100E-004 1.722705912196000E-004 1.765256748227200E-004 - 1.808858589908400E-004 1.853537397079200E-004 1.899319770787000E-004 1.946232969125500E-004 - 1.994304923462900E-004 2.043564255072400E-004 2.094040292172700E-004 2.145763087389300E-004 - 2.198763435647900E-004 2.253072892508400E-004 2.308723792953300E-004 2.365749270639300E-004 - 2.424183277624100E-004 2.484060604581400E-004 2.545416901514500E-004 2.608288698981900E-004 - 2.672713429846800E-004 2.738729451564000E-004 2.806376069017600E-004 2.875693557922400E-004 - 2.946723188803100E-004 3.019507251566500E-004 3.094089080680200E-004 3.170513080973000E-004 - 3.248824754073000E-004 3.329070725498600E-004 3.411298772418400E-004 3.495557852097200E-004 - 3.581898131044000E-004 3.670371014880800E-004 3.761029178948300E-004 3.853926599668300E-004 - 3.949118586680100E-004 4.046661815771100E-004 4.146614362620700E-004 4.249035737377400E-004 - 4.353986920090600E-004 4.461530397016900E-004 4.571730197823200E-004 4.684651933709400E-004 - 4.800362836472100E-004 4.918931798532900E-004 5.040429413956700E-004 5.164928020481400E-004 - 5.292501742587300E-004 5.423226535629200E-004 5.557180231059200E-004 5.694442582766400E-004 - 5.835095314560700E-004 5.979222168830400E-004 6.126908956400500E-004 6.278243607623600E-004 - 6.433316224731900E-004 6.592219135482800E-004 6.755046948129200E-004 6.921896607748000E-004 - 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/dev/null @@ -1,1868 +0,0 @@ - - - Generated using FHI98PP, converted with fhi2upf.x v.5.0.1 - Author: Abinit web site - Generation date: 10-Jul-2012, PG - Pseudopotential type: SL - Element: S - Functional: SLA-PW - - Suggested minimum cutoff for wavefunctions: 0. Ry - Suggested minimum cutoff for charge density: 0. Ry - The Pseudo was generated with a Scalar-Relativistic Calculation - L component and cutoff radius for Local Potential: 2 0.0000 - - Valence configuration: - nl pn l occ Rcut Rcut US E pseu - 3s 3 0 2.00 0.000 0.000 0.000000 - 3p 3 1 4.00 0.000 0.000 0.000000 - 3d 3 2 0.00 0.000 0.000 0.000000 - 4f 4 3 0.00 0.000 0.000 0.000000 - - Generation configuration: not available. - Comment: - sulphur, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (1992) - - - - - - - - 3.906250000000000E-004 4.002734375000000E-004 4.101601914062500E-004 4.202911481339800E-004 - 4.306723394928900E-004 4.413099462783700E-004 4.522103019514400E-004 4.633798964096400E-004 - 4.748253798509600E-004 4.865535667332800E-004 4.985714398315900E-004 5.108861543954300E-004 - 5.235050424090000E-004 5.364356169565000E-004 5.496855766953300E-004 5.632628104397000E-004 - 5.771754018575600E-004 5.914316342834500E-004 6.060399956502500E-004 6.210091835428100E-004 - 6.363481103763200E-004 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100644 index 7f4b1782..00000000 --- a/tutorial/si/.gitignore +++ /dev/null @@ -1,21 +0,0 @@ -relax -scf -nscf -database -nscf_double -database_double -gw -gw_conv -gw_cutoff -gw_par -bse -bse_conv -bse_par -bse_par_bug -gw_bse -elphon -rt -work -bands -gw_split -*.json diff --git a/tutorial/si/bse_conv_si.py b/tutorial/si/bse_conv_si.py deleted file mode 100644 index a387fca9..00000000 --- a/tutorial/si/bse_conv_si.py +++ /dev/null @@ -1,46 +0,0 @@ -# -# Author: Henrique Pereira Coutada Miranda -# Run a GW calculation using yambo -# -from __future__ import print_function -from yambopy import * -from qepy import * -import subprocess - -def run(filename): - """ Function to be called by the optimize function """ - folder = filename.split('.')[0] - print(filename, folder) - os.system('cd bse_conv; yambo -F %s -J %s -C %s 2> %s.log'%(filename,folder,folder,folder)) - -if not os.path.isdir('database'): - os.mkdir('database') - -#check if the nscf data is present -if os.path.isdir('nscf/si.save'): - print('nscf calculation found!') -else: - print('nscf calculation not found!') - exit() - -#check if the SAVE folder is present -if not os.path.isdir('database/SAVE'): - print('preparing yambo database') - os.system('cd nscf/si.save; p2y') - os.system('cd nscf/si.save; yambo') - os.system('mv nscf/si.save/SAVE database') - -#if bse folder is not present, create it -if not os.path.isdir('bse_conv'): - os.mkdir('bse_conv') - os.system('cp -r database/SAVE bse_conv') - -#create the yambo input file -y = YamboIn.from_runlevel('yambo -b -o b -k sex -y h -V all',folder='bse_conv') - -#list of variables to optimize and the values they might take -conv = { 'FFTGvecs': [[2,5,10,15,20],'Ry'], - 'NGsBlkXs': [[0,1,2,5], 'Ry'], - 'BndsRnXs': [[1,10],[1,20],[1,30]] } - -y.optimize(conv,folder='bse_conv',run=run) diff --git a/tutorial/si/bse_si.py b/tutorial/si/bse_si.py deleted file mode 100644 index 76d86b07..00000000 --- a/tutorial/si/bse_si.py +++ /dev/null @@ -1,55 +0,0 @@ -# -# Run a BSE calculation using yambo -# -from __future__ import print_function -from yambopy import * -from qepy import * -from schedulerpy import * - -# scheduler -scheduler = Scheduler.factory - -yambo = "yambo" - -if not os.path.isdir('database'): - os.mkdir('database') - -#check if the nscf cycle is present -if os.path.isdir('nscf/si.save'): - print('nscf calculation found!') -else: - print('nscf calculation not found!') - exit() - -#check if the SAVE folder is present -if not os.path.isdir('database/SAVE'): - print('preparing yambo database') - os.system('cd nscf/si.save; p2y') - os.system('cd nscf/si.save; yambo') - os.system('mv nscf/si.save/SAVE database') - -if not os.path.isdir('bse_calc'): - os.mkdir('bse_calc') - os.system('cp -r database/SAVE bse_calc') - -#create the yambo input file -y = YamboIn.from_runlevel('yambo -r -b -o b -k sex -y d -V all',folder='bse_calc') - -y['FFTGvecs'] = [5,'Ha'] -y['BSENGexx'] = [5,'Ha'] -y['NGsBlkXs'] = [800,'mHa'] -y['BSENGBlk'] = [800,'mHa'] -y['BndsRnXs'] = [1,20] -y['BSEBands'] = [2, 7] -y['RandQpts'] = 1000000 -y['BEnSteps'] = 1000 -y.arguments.append('WRbsWF') -y.arguments.append('ALLGexx') -y.write('bse_calc/yambo_run.in') - -print('running yambo') -shell=scheduler() -shell.add_command('cd bse_calc; %s -F yambo_run.in -J yambo -C yambo'%yambo) -shell.run() -shell.clean() -print('done!') diff --git a/tutorial/si/clean.sh b/tutorial/si/clean.sh deleted file mode 100644 index 4d53aaa4..00000000 --- a/tutorial/si/clean.sh +++ /dev/null @@ -1 +0,0 @@ -rm -rf relax scf nscf bands database gw gw_conv bse bse_conv ip gw_bse relax.log scf.log nscf.log yambo_bse.log yambo_gw.log yambo.log p2y.log rt nscf-dg elphon work elphon.json bands phonons proj.in rt-dg run.sh nscf_flow bse_flow relax_flow bands_flow __pycache__ gw_calc analyse_gw_conv bse_calc gw_split diff --git a/tutorial/si/flow-bse.py b/tutorial/si/flow-bse.py deleted file mode 100644 index 351434c0..00000000 --- a/tutorial/si/flow-bse.py +++ /dev/null @@ -1,58 +0,0 @@ -# Copyright (C) 2019 Alejandro Molina Sanchez - Henrique PC Miranda -# All rights reserved. -# -# This file is part of yambopy -# -# Tutorial File of Yambopy Tasks. BSE flow -# - -#import argparse -#import os -#import shutil -from yambopy.flow import YambopyFlow, P2yTask, YamboTask -#from schedulerpy import Scheduler -from yambopy import yambopyenv - -# Set list of task and dictionary of yambo variables -tasks = [] -yamboin_dict = dict() - -# Set origin of SAVE folder -p2y_task = P2yTask.from_folder('nscf_flow/t2') - -print(p2y_task) - -# Coulomb-cutoff and RIM dictionary -cutoffdict = dict(RandQpts=1000000,RandGvec=[1,'RL']) - -# Parallel Environment dictionary -paradict = dict(X_all_q_ROLEs="q",X_all_q_CPU="2") - -# BSE variables dictionary -bse_dict = dict(BEnSteps=1000, - FFTGvecs=[10,'Ry'], - BEnRange=[[0,5],'eV'], - BndsRnXp=[1,10], - NGsBlkXp=[1,'Ry'], - BSENGexx=[10,'Ry'], - BSENGBlk=[1,'Ry'], - BSEBands=[2,7]) - -# Merge all dict variables -yamboin_dict = {**yamboin_dict,**cutoffdict,**paradict} - -# Set Yambo task (BSE in this case) -bse_task = YamboTask.from_runlevel([p2y_task],'-r -o b -b -k sex -y d -V all',yamboin_dict,yamboin_args=['WRbsWF']) - -# Introduce each task in the list of task -tasks.append(bse_task) - -# Set the Yambo flow -yambo_flow = YambopyFlow.from_tasks('bse_flow',tasks) -print(yambo_flow) - -# Create the Yambo flow -yambo_flow.create(agressive=True) -# Run the Yambo flow -yambo_flow.run() -print(yambo_flow) diff --git a/tutorial/si/flow-pw.py b/tutorial/si/flow-pw.py deleted file mode 100644 index 68784052..00000000 --- a/tutorial/si/flow-pw.py +++ /dev/null @@ -1,83 +0,0 @@ -# Copyright (C) 2019 Alejandro Molina Sanchez - Henrique PC Miranda -# All rights reserved. -# -# This file is part of yambopy -# -# Tutorial File of Yambopy Tasks -# -# 1. PwRelaxTask is organized in: -# (a) Atomic relaxation -# (b) Lattice relaxation -# (c) SCF calculation -# 2. PwBandsTaks is organized in: -# (a) SCF calculation -# (a) BANDS calculation -# 3. PwNscfTaks is organized in: -# (a) SCF calculation -# (a) NSCF calculation -# (a) P2Y calculation - -import argparse -import os -import shutil -from yambopy.data.structures import Si -from qepy import PwXML -from qepy.lattice import Path -from qepy.matdyn import Matdyn -from yambopy.io.factories import PwNscfTasks, PwBandsTasks, PwRelaxTasks -from yambopy.flow import YambopyFlow, PwTask, E2yTask, YamboTask -from schedulerpy import Scheduler -from yambopy import yambopyenv - -nscf_bands = 10 -kpoints = [2,2,2] -nscf_kpoints = [4,4,4] -ecut = 30 -path_kpoints = Path([ [[1.0,1.0,1.0],'$\Gamma$'], - [[0.0,0.5,0.5],'$X$'], - [[0.0,0.0,0.0],'$\Gamma$'], - [[0.5,0.0,0.0],'$L$']], [20,20,20]) -pseudo_dir = '../../pseudos' - -def relax(): - qe_relax_atoms_task, qe_relax_cell_task, qe_scf_task = PwRelaxTasks(Si,kpoints,ecut,cell_dofree='all',pseudo_dir=pseudo_dir) - - relax_flow = YambopyFlow.from_tasks('relax_flow',[qe_relax_atoms_task,qe_relax_cell_task,qe_scf_task]) - relax_flow.create(agressive=True) - relax_flow.run() - -def bands(): - pw_scf,pw_bands = PwBandsTasks(Si,kpoints,ecut,nscf_bands,path_kpoints,pseudo_dir=pseudo_dir) - bands_flow = YambopyFlow.from_tasks('bands_flow',[pw_scf,pw_bands]) - bands_flow.create(agressive=True) - bands_flow.run() - -def nscf(): - pw_scf,pw_nscf,p2y_task = PwNscfTasks(Si,kpoints,ecut,nscf_bands,nscf_kpoints,pseudo_dir=pseudo_dir) - nscf_flow = YambopyFlow.from_tasks('nscf_flow',[pw_scf,pw_nscf,p2y_task]) - nscf_flow.create(agressive=True) - nscf_flow.run() - print(nscf_flow) - -def plot_bands(show=True): - xml = PwXML(prefix='pw',path='bands_flow/t0') - xml.plot_eigen(path=path_kpoints,show=show) - - -if __name__ == "__main__": - parser = argparse.ArgumentParser(description='Choose Yambopy Task.') - parser.add_argument('-r' ,'--relax', action="store_true", help='Structural relaxation Task') - parser.add_argument('-b' ,'--bands', action="store_true", help='Scf and Bands calculation Task') - parser.add_argument('-n' ,'--nscf', action="store_true", help='Scf, Nscf and p2y calculation Task') - parser.add_argument('-p' ,'--plot', action="store_true", help='Plot bands') - args = parser.parse_args() - -if args.relax: - relax() -if args.bands: - bands() -if args.nscf: - nscf() -if args.plot: - plot_bands() - diff --git a/tutorial/si/gs_si.py b/tutorial/si/gs_si.py deleted file mode 100644 index 5dd77fc6..00000000 --- a/tutorial/si/gs_si.py +++ /dev/null @@ -1,288 +0,0 @@ -# -# Author: Henrique Pereira Coutada Miranda -# Run a Silicon groundstate calculation using Quantum Espresso -# -from __future__ import print_function -import os -import sys -import argparse -from schedulerpy import * -from qepy import * - -scf_kpoints = [2,2,2] -nscf_kpoints = [3,3,3] -dg_kpoints = [4,4,4] -prefix = 'si' -matdyn = 'matdyn.x' -q2r = 'q2r.x' -pw = 'pw.x' -ph = 'ph.x' -nk = 50 -p = Path([ [[0.5,0.5,0.5],'$L$' ], - [[0.0,0.0,0.0],'$\Gamma$' ], - [[0.0,0.5,0.0],'$X$' ], - [[3./8.,3./4.,3./8],'$K$' ], - [[0.0,0.0,0.0],'$\Gamma$' ]], [nk,int(nk*2./sqrt(3.0)),int(nk/sqrt(6.)),int(nk*3./sqrt(3.0)/2.)] ) - -# scheduler -scheduler = Scheduler.factory -# -# Create the input files -# -def get_inputfile(): - """ Define a Quantum espresso input file for silicon - """ - qe = PwIn() - qe.set_atoms([['Si',[0.125,0.125,0.125]], - ['Si',[-.125,-.125,-.125]]]) - qe.atypes = {'Si': [28.086,"Si.pbe-mt_fhi.UPF"]} - - qe.control['prefix'] = "'%s'"%prefix - qe.control['wf_collect'] = '.true.' - qe.control['pseudo_dir'] = "'../pseudos'" - qe.system['celldm(1)'] = 10.3 - qe.system['ecutwfc'] = 30 - qe.system['occupations'] = "'fixed'" - qe.system['nat'] = 2 - qe.system['ntyp'] = 1 - qe.system['ibrav'] = 2 - qe.electrons['conv_thr'] = 1e-8 - return qe - -#relax -def relax(): - if not os.path.isdir('relax'): - os.mkdir('relax') - qe = get_inputfile() - qe.control['calculation'] = "'vc-relax'" - qe.ions['ion_dynamics'] = "'bfgs'" - qe.cell['cell_dynamics'] = "'bfgs'" - qe.kpoints = scf_kpoints - qe.write('relax/%s.relax'%prefix) - -#scf -def scf(): - if not os.path.isdir('scf'): - os.mkdir('scf') - qe = get_inputfile() - qe.control['calculation'] = "'scf'" - qe.kpoints = scf_kpoints - qe.write('scf/%s.scf'%prefix) - -#nscf -def nscf(): - if not os.path.isdir('nscf'): - os.mkdir('nscf') - qe = get_inputfile() - qe.control['calculation'] = "'nscf'" - qe.electrons['diago_full_acc'] = ".true." - qe.electrons['conv_thr'] = 1e-8 - qe.system['nbnd'] = 40 - qe.system['force_symmorphic'] = ".true." - qe.kpoints = nscf_kpoints - qe.write('nscf/%s.nscf'%prefix) - -#double-grid -def dg(): - if not os.path.isdir('nscf-dg'): - os.mkdir('nscf-dg') - qe = get_inputfile() - qe.control['calculation'] = "'nscf'" - qe.electrons['diago_full_acc'] = ".true." - qe.electrons['conv_thr'] = 1e-8 - qe.system['nbnd'] = 8 - qe.system['force_symmorphic'] = ".true." - qe.kpoints = dg_kpoints - qe.write('nscf-dg/%s.nscf'%prefix) - - -def bands(): - if not os.path.isdir('bands'): - os.mkdir('bands') - qe = get_inputfile() - qe.control['calculation'] = "'bands'" - qe.electrons['diago_full_acc'] = ".true." - qe.electrons['conv_thr'] = 1e-8 - qe.system['nbnd'] = 8 - qe.system['force_symmorphic'] = ".true." - qe.ktype = 'crystal' - qe.set_path(p) - qe.write('bands/%s.bands'%prefix) - -def plot_orbitals(show=True): - import matplotlib.pyplot as plt - projwfc = ProjwfcIn('si') - projwfc.write(folder='bands') - projwfc.run(folder='bands') - projection = ProjwfcXML(prefix='si',path='bands') - fig = plt.figure() - ax = fig.add_subplot(1,1,1) - s_orb = [0,16] - p_orb = [1,2,3,17,19,20] - projection.plot_eigen(ax,path=p,selected_orbitals=s_orb,selected_orbitals_2=p_orb,size=40,cmap='RdBu') - ax.set_ylim([-7,6]) - if show: plt.show() - -def phonons(): - os.system('mkdir -p phonons') - ph = PhIn() - ph['prefix'] = "'%s'" % prefix - ph['fildyn'] = "'%s.dyn'" % prefix - ph['ldisp'] = '.true.' - ph['trans'] = '.true.' - ph['tr2_ph'] = 1e-12 - ph['epsil'] = '.false.' - ph['qplot'] = '.false' - ph['nq1'], ph['nq2'], ph['nq3'] = 2, 2, 2 - ph.write('phonons/%s.phonons'%prefix) - - md = DynmatIn() - md['asr'] = "'simple'" - md['fildyn'] = "'%s.dyn1'"%prefix - md['filout'] = "'%s.modes'"%prefix - md.write('%s/%s.dynmat'%('phonons',prefix)) - -def dispersion(): - qe_run = scheduler() - - #q2r - disp = DynmatIn() - disp['fildyn']= "'%s.dyn'" % prefix - disp['zasr'] = "'simple'" - disp['flfrc'] = "'%s.fc'" % prefix - disp.write('phonons/q2r.in') - qe_run.add_command('cd phonons; %s < q2r.in'%q2r) - - #dynmat - dyn = DynmatIn() - dyn['flfrc'] = "'%s.fc'" % prefix - dyn['asr'] = "'simple'" - dyn['flfrq'] = "'%s.freq'" % prefix - dyn['q_in_cryst_coord'] = '.true.' - dyn.qpoints = p.get_klist() - dyn.write('phonons/matdyn.in') - qe_run.add_command('%s < matdyn.in'%matdyn) - qe_run.run() - - # Use a class to read and plot the frequencies - m=Matdyn.from_modes_file(folder='phonons') - m.plot_eigen(path=p) - -def update_positions(pathin,pathout): - """ update the positions of the atoms in the scf file using the output of the relaxation loop - """ - e = PwXML(prefix,path=pathin) - pos = e.get_scaled_positions() - - #open relaxed cell - qin = PwIn.from_file('%s/%s.relax'%(pathin,prefix)) - - #open scf file - qout = PwIn.from_file('%s/%s.scf'%(pathout,prefix)) - - #update positions on scf file - print("old celldm(1)", qin.system['celldm(1)']) - qout.system['celldm(1)'] = e.cell[0][2]*2 - print("new celldm(1)", qout.system['celldm(1)']) - qout.set_atoms = list(zip([a[0] for a in qin.atoms],pos)) - - #write scf - qout.write('%s/%s.scf'%(pathout,prefix)) - -def run_relax(nthreads=1): - print("running relax:") - qe_run = scheduler() - qe_run.add_command("cd relax; mpirun -np %d %s -inp %s.relax > relax.log"%(nthreads,pw,prefix)) - qe_run.run() - update_positions('relax', 'scf') - print("done!") - -def run_scf(nthreads=1): - print("running scf:") - qe_run = scheduler() - qe_run.add_command("cd scf; mpirun -np %d %s -inp %s.scf > scf.log"%(nthreads,pw,prefix)) - qe_run.run() - print("done!") - -def run_nscf(nthreads=1): - print("running nscf:") - qe_run = scheduler() - qe_run.add_command("cp -r scf/%s.save nscf/"%prefix) - qe_run.add_command("cd nscf; mpirun -np %d %s -inp %s.nscf > nscf.log"%(nthreads,pw,prefix)) - qe_run.run() - print("done!") - -def run_dg(nthreads=1): - print("running nscf_double:") - qe_run = scheduler() - qe_run.add_command("cp -r scf/%s.save nscf-dg/"%prefix) - qe_run.add_command("cd nscf-dg; mpirun -np %d %s -inp %s.nscf > nscf.log"%(nthreads,pw,prefix)) - qe_run.run() - print("done!") - -def run_bands(nthreads=1): - print("running bands:") - qe_run = scheduler() - qe_run.add_command("cp -r scf/%s.save bands/"%prefix) - qe_run.add_command("cd bands; mpirun -np %d %s -inp %s.bands > bands.log"%(nthreads,pw,prefix)) - qe_run.run() - print("done!") - -def run_plot(show=True): - print("running plotting:") - xml = PwXML(prefix='si',path='bands') - xml.plot_eigen(p,show=show) - -def run_phonon(nthreads=1): - print("running phonons:") - qe_run = scheduler() - qe_run.add_command("cp -r scf/%s.save phonons/"%prefix) - qe_run.add_command("cd phonons; mpirun -np %d %s -inp %s.phonons > phonons.log"%(nthreads,ph,prefix)) - qe_run.add_command("dynmat.x < %s.dynmat > dynmat.log"%prefix) #dynmat - qe_run.run() - print("done!") - -if __name__ == "__main__": - - #parse options - parser = argparse.ArgumentParser(description='Test the yambopy script.') - parser.add_argument('-r' ,'--relax', action="store_true", help='Structural relaxation') - parser.add_argument('-s' ,'--scf', action="store_true", help='Self-consistent calculation') - parser.add_argument('-n' ,'--nscf', action="store_true", help='Non-self consistent calculation') - parser.add_argument('-n2','--nscf_double', action="store_true", help='Non-self consistent calculation for the double grid') - parser.add_argument('-b' ,'--bands', action="store_true", help='Calculate band-structure') - parser.add_argument('-o' ,'--orbitals', action="store_true", help='Plot band structure with orbital weights') - parser.add_argument('-p' ,'--phonon', action="store_true", help='Phonon calculation') - parser.add_argument('-d' ,'--dispersion', action="store_true", help='Phonon dispersion') - parser.add_argument('-t' ,'--nthreads', help='Number of threads', default=2 ) - args = parser.parse_args() - nthreads = int(args.nthreads) - - if len(sys.argv)==1: - parser.print_help() - sys.exit(1) - - # create input files and folders - scf() - if args.relax: - relax() - run_relax(nthreads) - if args.scf: - run_scf(nthreads) - if args.nscf: - nscf() - run_nscf(nthreads) - if args.nscf_double: - dg() - run_dg(nthreads) - if args.phonon: - phonons() - run_phonon(nthreads) - if args.dispersion: dispersion() - if args.bands: - bands() - run_bands(nthreads) - run_plot() - if args.orbitals: - plot_orbitals() - diff --git a/tutorial/si/gw_bse_si.py b/tutorial/si/gw_bse_si.py deleted file mode 100644 index bea55284..00000000 --- a/tutorial/si/gw_bse_si.py +++ /dev/null @@ -1,122 +0,0 @@ -# -# Author: Henrique Pereira Coutada Miranda -# Run a GW+BSE calculation using Yambo -# -from __future__ import print_function -from yambopy import * -from qepy import * -from schedulerpy import * -import argparse -import sys - -yambo = 'yambo' -p2y = 'p2y' -prefix = 'si' -folder = 'gw_bse' - -# scheduler -scheduler = Scheduler.factory - -def create_save(): - #check if the nscf cycle is present - if os.path.isdir('nscf/%s.save'%prefix): - print('nscf calculation found!') - else: - print('nscf calculation not found!') - exit() - - #check if the SAVE folder is present - if not os.path.isdir('database'): - print('preparing yambo database') - shell = scheduler() - shell.add_command('pushd nscf/%s.save; %s; %s'%(prefix,p2y,yambo)) - shell.add_command('popd') - shell.add_command('mkdir -p database') - shell.add_command('mv nscf/%s.save/SAVE database'%prefix) - shell.run() - - #create the folder to run the calculation - if not os.path.isdir(folder): - shell = scheduler() - shell.add_command('mkdir -p %s'%folder) - shell.add_command('cp -r database/SAVE %s/'%folder) - shell.run() - -def run(nthreads=1): - """ - run gw+bse calculation using yambo - """ - y = YamboIn('%s -d -p p -g n -V all'%yambo,folder=folder) - QPKrange,_ = y['QPkrange'] - startk,endk,startb,endb = QPKrange - y['QPkrange'] = [startk,endk,3,6] - y['FFTGvecs'] = [30,'Ry'] - y['NGsBlkXs'] = [1,'Ry'] - y['BndsRnXs'] = [1,30] - y.write('%s/yambo_run.in'%folder) - - print('running gw') - shell = scheduler() - shell.add_command('cd %s; mpirun -np %d %s -F yambo_run.in -J yambo'%(folder,nthreads,yambo)) - shell.run() - - #creathe the bse input file - y = YamboIn('%s -b -o b -k sex -y d -V all'%yambo,folder=folder) - y['FFTGvecs'] = [30,'Ry'] - y['NGsBlkXs'] = [1,'Ry'] - y['BndsRnXs'] = [1,30] - y['BSEBands'] = [3,6] - y['BEnSteps'] = 500 - y['BEnRange'] = [[0,8],'eV'] - y['KfnQPdb'] = 'E < yambo/ndb.QP' - y.write('%s/yambo_run.in'%folder) - - #run the bse calculation using the dielectric function from gw - print('running bse') - shell = scheduler() - shell.add_command('cd %s; mpirun -np %d %s -F yambo_run.in -J yambo'%(folder,nthreads,yambo)) - shell.run() - -def analyse(): - """ - plot the absorption spectra - """ - #read yambo output file - yo = YamboOut(folder) - yo.pack('%s/%s'%(folder,folder)) - - #analyse the data - ya = YamboAnalyser(folder) - print(ya) - - print('plot BSE') - ya.plot_bse('eel') - ya.plot_bse('eps') - - print('plot GW') - path = [[[0.5, 0, 0],'L'], - [[ 0, 0, 0],'$\Gamma$'], - [[ 0, 0.5, 0.5],'X'], - [[1.0, 1.0, 1.0],'$\Gamma$']] - ya.plot_gw('qp') - ya.plot_gw_path('qp',path) - -if __name__ == "__main__": - - #parse options - parser = argparse.ArgumentParser(description='Run BSE calculations on BN.') - parser.add_argument('-r', '--run', action="store_true", help='Run BSE calculation') - parser.add_argument('-c', '--cut', action="store_true", help='Use coulomb truncation') - parser.add_argument('-a', '--analyse', action="store_true", help='plot the results') - parser.add_argument('-t' ,'--nthreads', help='Number of threads', default=1) - args = parser.parse_args() - nthreads = int(args.nthreads) - - if len(sys.argv)==1: - parser.print_help() - sys.exit(1) - - cut = args.cut - create_save() - if args.run: run(nthreads) - if args.analyse: analyse() diff --git a/tutorial/si/gw_conv_si.py b/tutorial/si/gw_conv_si.py deleted file mode 100644 index 64682144..00000000 --- a/tutorial/si/gw_conv_si.py +++ /dev/null @@ -1,56 +0,0 @@ -# -# Run a GW convergence calculation using Yambo -# -from __future__ import print_function -import sys -from yambopy import * -from qepy import * -import argparse - -yambo = 'yambo' -p2y = 'p2y' -prefix = 'si' - -def create_save(): - #check if the nscf cycle is present - if os.path.isdir('nscf/%s.save'%prefix): - print('nscf calculation found!') - else: - print('nscf calculation not found!') - exit() - - #check if the SAVE folder is present - if not os.path.isdir('database'): - os.mkdir('database') - if not os.path.isdir('database/SAVE'): - print('preparing yambo database') - os.system('cd nscf/%s.save; %s'%(prefix,p2y)) - os.system('cd nscf/%s.save; %s'%(prefix,yambo)) - os.system('mv nscf/%s.save/SAVE database'%prefix) - -def gw_convergence(): - #create the folder to run the calculation - if not os.path.isdir('gw_conv'): - os.mkdir('gw_conv') - if not os.path.isdir('gw_conv/SAVE'): - os.system('cp -r database/SAVE gw_conv') - - #create the yambo input file - y = YamboIn.from_runlevel('%s -d -p p -g n -V all'%yambo,folder='gw_conv') - y['GbndRnge'] = [[1,15],''] - y['QPkrange'][0][2:4] = [2,6] - conv = { 'FFTGvecs': [[1,1,2,5,10],'Ry'], - 'NGsBlkXp': [[0,0,500,1000,2000], 'mRy'], - 'BndsRnXp': [[1,10],[1,10],[1,20],[1,30],[1,40]] , - 'GbndRnge': [[1,10],[1,10],[1,20],[1,30],[1,40]] } - - def run(filename): - """ Function to be called by the optimize function """ - folder = filename.split('.')[0] - print(filename,folder) - os.system('cd gw_conv; %s -F %s -J %s -C %s 2> %s.log'%(yambo,filename,folder,folder,folder)) - - y.optimize(conv,folder='gw_conv',run=run) - -create_save() -gw_convergence() diff --git a/tutorial/si/gw_si.py b/tutorial/si/gw_si.py deleted file mode 100644 index 3d719c77..00000000 --- a/tutorial/si/gw_si.py +++ /dev/null @@ -1,61 +0,0 @@ -# -# Run a GW calculation using Yambo -# -from __future__ import print_function -from yambopy import * -from qepy import * -from schedulerpy import * - -# scheduler -scheduler = Scheduler.factory - -yambo = 'yambo' - -if not os.path.isdir('database'): - os.mkdir('database') - -#check if the nscf cycle is present -if os.path.isdir('nscf/si.save'): - print('nscf calculation found!') -else: - print('nscf calculation not found!') - exit() - -#check if the SAVE folder is present -if not os.path.isdir('database/SAVE'): - print('preparing yambo database') - os.system('cd nscf/si.save; p2y') - os.system('cd nscf/si.save; yambo') - os.system('mv nscf/si.save/SAVE database') - -if not os.path.isdir('gw_calc'): - os.mkdir('gw_calc') - os.system('cp -r database/SAVE gw_calc') - -#create the yambo input file -y = YamboIn.from_runlevel('%s -p p -g n'%yambo,folder='gw_calc') -QPKrange,_ = y['QPkrange'] -y['QPkrange'] = [QPKrange[:2]+[2,7],''] -y['FFTGvecs'] = [2000,'RL'] -y['NGsBlkXp'] = [10,'RL'] -y['BndsRnXp'] = [1,20] -y['GbndRnge'] = [1,20] -y.write('gw_calc/yambo_run.in') - -print('running yambo') -shell=scheduler() -shell.add_command('cd gw_calc; %s -F yambo_run.in -J yambo -C yambo'%yambo) -shell.run() -shell.clean() -print('done!') - -print('plotting all QP eigenvalues...') - -print('packing in json files...') -pack_files_in_folder('gw_calc') -print('done!') - -print('reading json files in folder gw_calc ...') -ya = YamboAnalyser('gw_calc') -ya.plot_gw(plot=True) -print('done!') diff --git a/tutorial/si/plot-bse-conv.py b/tutorial/si/plot-bse-conv.py deleted file mode 100644 index 85f26e4b..00000000 --- a/tutorial/si/plot-bse-conv.py +++ /dev/null @@ -1,15 +0,0 @@ -from yambopy import * - -# 1. pack files of convergence GW calculations -# important: all calculations must finish -pack_files_in_folder('bse_conv') - -# 2. Read json files -ya = YamboAnalyser('bse_conv') - -# Plot BSE spectra for each parameter -ya.plot_bse(('eps_q1','FFTGvecs'),cols=(2,),png_file=True) - -ya.plot_bse(('eps_q1','NGsBlkXs'),cols=(2,),png_file=True) - -ya.plot_bse(('eps_q1','BndsRnXs'),cols=(2,),png_file=True) diff --git a/tutorial/si/plot-bse.py b/tutorial/si/plot-bse.py deleted file mode 100644 index c0c4289c..00000000 --- a/tutorial/si/plot-bse.py +++ /dev/null @@ -1,11 +0,0 @@ -from yambopy import * - -# 1. pack files of convergence GW calculations -# important: all calculations must finish -pack_files_in_folder('bse_calc') - -# 2. Read json files -ya = YamboAnalyser('bse_calc') - -# 3. Plot eps-BSE -ya.plot_bse('eps_q1',cols=(2,)) diff --git a/tutorial/si/plot-excitondb.py b/tutorial/si/plot-excitondb.py deleted file mode 100644 index ee08a2d5..00000000 --- a/tutorial/si/plot-excitondb.py +++ /dev/null @@ -1,55 +0,0 @@ -#from __future__ import print_function, division -from qepy import * -from yambopy import * -import matplotlib.pyplot as plt - -npoints = 20 - -fig = plt.figure(figsize=(4,6)) -ax = fig.add_axes( [ 0.15, 0.15, 0.80, 0.80 ]) - -# Define path in reduced coordinates using Class Path - -nk = 50 -path = Path([ [[0.5,0.5,0.5],'$L$' ], - [[0.0,0.0,0.0],'$\Gamma$' ], - [[0.0,0.5,0.0],'$X$' ], - [[3./8.,3./4.,3./8],'$K$' ], - [[0.0,0.0,0.0],'$\Gamma$' ]], [nk,int(nk*2./sqrt(3.0)),int(nk/sqrt(6.)),int(nk*3./sqrt(3.0)/2.)] ) - -# Load databases - -# SAVE database -save = YamboSaveDB.from_db_file(folder='bse_calc/SAVE') - -# Lattice information -lat = YamboLatticeDB.from_db_file(filename='bse_calc/SAVE/ns.db1') - -# Exciton database read from db file -yexc = YamboExcitonDB.from_db_file(lat,filename='ndb.BS_diago_Q01',folder='bse_calc/yambo') - -print("Ground state energy: %lf" % yexc.eigenvalues[0].real ) -print("Intensity: %lf" % (yexc.get_intensities()[0]+yexc.get_intensities()[1]) ) -print("1st-excited state energy: %lf" % yexc.eigenvalues[2].real ) -print("Intensity: %lf" % (yexc.get_intensities()[2]+yexc.get_intensities()[3]) ) - -# List of states to be merged -states = [1,2] - -# 1. Plot exciton weights in band structure NOT interpolated - -exc_bands = yexc.get_exciton_bs(save,path,states,size=1.0) -exc_bands.plot_ax(ax,color_bands='grey',c_weights='red') - -plt.show() - -# 2. Plot exciton weights in band structure INTERPOLATED - -fig = plt.figure(figsize=(4,6)) -ax = fig.add_axes( [ 0.15, 0.15, 0.80, 0.80 ]) - -exc_bands_inter = yexc.interpolate(save,path,states,lpratio=5,f=None,size=0.5,verbose=True) - -exc_bands_inter.plot_ax(ax,color_bands='grey',c_weights='red',alpha_weights=0.5,c_label='$X_1$') - -plt.show() diff --git a/tutorial/si/plot-gw-conv.py b/tutorial/si/plot-gw-conv.py deleted file mode 100644 index f2573444..00000000 --- a/tutorial/si/plot-gw-conv.py +++ /dev/null @@ -1,19 +0,0 @@ - -from yambopy import * -import numpy as np -import matplotlib.pyplot as plt - -# pack files of convergence GW calculations -pack_files_in_folder('gw_conv') - -# Start Analyser -ya = YamboAnalyser('gw_conv') - -# Plot of all the k-points converging one parameter -ya.plot_gw_all_kpoints_convergence(tag='FFT') - -ya.plot_gw_all_kpoints_convergence(tag='Bnds') - -ya.plot_gw_all_kpoints_convergence(tag='NGsBlk') - -ya.plot_gw_all_kpoints_convergence(tag='GbndRnge') diff --git a/tutorial/si/plot-qp.py b/tutorial/si/plot-qp.py deleted file mode 100644 index 588320c0..00000000 --- a/tutorial/si/plot-qp.py +++ /dev/null @@ -1,74 +0,0 @@ -# -# Author: Alejandro Molina-Sanchez -# -# Example of YamboQPDB Class -# -from qepy import * -from yambopy import * -import matplotlib.pyplot as plt - - -# Define path in reduced coordinates using Class Path - -''' -path = Path([ [[0.0,0.0,0.0],'$\Gamma$'], - [[0.0,0.5,0.5],'$X$'], - [[0.0,0.0,0.0],'$\Gamma$'], - [[0.5,0.0,0.0],'$L$']], [20,20,20]) - -''' -path = Path([[ [0. ,0. ,0. ],'$\Gamma$'], - [ [0.5 ,0.5 ,0. ],'$X$' ], - [ [0.5 ,0.5 ,0.5 ],'$L$' ], - [ [0.75,0.75,0.25],'$M$' ]], [10,10,10] ) - -# Read Lattice information from SAVE -lat = YamboSaveDB.from_db_file(folder='gw_calc/SAVE',filename='ns.db1') -# Read QP database -y = YamboQPDB.from_db(filename='ndb.QP',folder='gw_calc/yambo') - - -# 1. Find scissor operator for valence and conduction bands -fig = plt.figure(figsize=(6,4)) -ax = fig.add_axes( [ 0.20, 0.20, 0.70, 0.70 ]) -ax.set_xlabel('$E_{KS}$') -ax.set_ylabel('$E_{GW}$') - -y.plot_scissor_ax(ax,4) - -plt.show() - -# 2. Plot of KS and QP eigenvalues NOT interpolated along the path -ks_bs_0, qp_bs_0 = y.get_bs_path(lat,path) - -fig = plt.figure(figsize=(4,5)) -ax = fig.add_axes( [ 0.20, 0.20, 0.70, 0.70 ]) - -ks_bs_0.plot_ax(ax,legend=True,color_bands='r',label='KS') -qp_bs_0.plot_ax(ax,legend=True,color_bands='b',label='QP-GW') - -plt.show() - -# 3. Interpolation of KS and QP eigenvalues - -ks_bs, qp_bs = y.interpolate(lat,path,what='QP+KS',lpratio=20) - -fig = plt.figure(figsize=(4,5)) -ax = fig.add_axes( [ 0.20, 0.20, 0.70, 0.70 ]) - -ks_bs.plot_ax(ax,legend=True,color_bands='r',label='KS') -qp_bs.plot_ax(ax,legend=True,color_bands='b',label='QP-GW') - -plt.show() - -# 4. Comparison of not-interpolaed and interpolated eigenvalues - -fig = plt.figure(figsize=(4,5)) -ax = fig.add_axes( [ 0.20, 0.20, 0.70, 0.70 ]) - -ks_bs_0.plot_ax(ax,legend=True,color_bands='r',label='KS') -qp_bs_0.plot_ax(ax,legend=True,color_bands='b',label='QP-GW') -ks_bs.plot_ax(ax,legend=True,color_bands='g',label='KS') -qp_bs.plot_ax(ax,legend=True,color_bands='k',label='QP-GW') - -plt.show() diff --git a/tutorial/si/pseudos/Si.pbe-mt_fhi.UPF b/tutorial/si/pseudos/Si.pbe-mt_fhi.UPF deleted file mode 100644 index 7644ed48..00000000 --- a/tutorial/si/pseudos/Si.pbe-mt_fhi.UPF +++ /dev/null @@ -1,1840 +0,0 @@ - - - Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 - Origin: Abinit web site - Date: 08-Sep-2012 (PG) - Pseudopotential type: SL - Element: Si - Functional: PBE - - Suggested minimum cutoff for wavefunctions: 0. Ry - Suggested minimum cutoff for charge density: 0. Ry - The Pseudo was generated with a Scalar-Relativistic Calculation - L component and cutoff radius for Local Potential: 2 0.0000 - - Valence configuration: - nl pn l occ Rcut Rcut US E pseu - 3s 3 0 2.00 0.000 0.000 0.000000 - 3p 3 1 2.00 0.000 0.000 0.000000 - 3d 3 2 0.00 0.000 0.000 0.000000 - 4f 4 3 0.00 0.000 0.000 0.000000 - - Generation configuration: not available. - Comment: - silicon, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof (1996), l= - - - - - - - - 4.464285714285700E-004 4.574553571428600E-004 4.687545044642900E-004 4.803327407245500E-004 - 4.921969594204500E-004 5.043542243181400E-004 5.168117736587900E-004 5.295770244681700E-004 - 5.426575769725300E-004 5.560612191237500E-004 5.697959312361100E-004 5.838698907376400E-004 - 5.982914770388599E-004 6.130692765217200E-004 6.282120876518001E-004 6.437289262168000E-004 - 6.596290306943600E-004 6.759218677525100E-004 6.926171378860000E-004 7.097247811917800E-004 - 7.272549832872200E-004 7.452181813744100E-004 7.636250704543600E-004 7.824866096945800E-004 - 8.018140289540400E-004 8.216188354692000E-004 8.419128207052900E-004 8.627080673767100E-004 - 8.840169566409200E-004 9.058521754699501E-004 9.282267242040600E-004 9.511539242919000E-004 - 9.746474262219100E-004 9.987212176495899E-004 1.023389631725500E-003 1.048667355629200E-003 - 1.074569439313200E-003 1.101111304464200E-003 1.128308753684500E-003 1.156177979900500E-003 - 1.184735576004000E-003 1.213998544731300E-003 1.243984308786200E-003 1.274710721213200E-003 - 1.306196076027200E-003 1.338459119105100E-003 1.371519059347000E-003 1.405395580112800E-003 - 1.440108850941600E-003 1.475679539559900E-003 1.512128824187000E-003 1.549478406144400E-003 - 1.587750522776200E-003 1.626967960688800E-003 1.667154069317800E-003 1.708332774829900E-003 - 1.750528594368200E-003 1.793766650649100E-003 1.838072686920100E-003 1.883473082287100E-003 - 1.929994867419600E-003 1.977665740644800E-003 2.026514084438800E-003 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9.487190910856408E-017 3.489069683812630E-017 1.251904504049361E-017 4.379790852438290E-018 - 1.493070169698308E-018 4.956425751854125E-019 1.601135031918179E-019 5.029908142436625E-020 - 1.535530777640530E-020 4.552068425719516E-021 1.309435188494836E-021 3.652157815174958E-022 - 9.867430502346372E-023 2.580200898506148E-023 0.000000000000000E+000 0.000000000000000E+000 - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - diff --git a/tutorial/tutorial.md b/tutorial/tutorial.md index d2c7c55f..deec0b0c 100644 --- a/tutorial/tutorial.md +++ b/tutorial/tutorial.md @@ -3,79 +3,46 @@ Tutorial Here you find a basic tutorial to get you started on using yambopy. Run the files, see what happens. -The idea of yambopy is to call yambo to generate the base input file, read the file into a python class allowing the user to change the variables in steps to make convergence tests. +The idea of yambopy is to call qe and yambo to generate the base input files, read them into python classes allowing the user to manipulate them and then run series of calculations (i.e., convergence tests). Finally, yambopy also manages data analysis and plotting. -Silicon GW+BSE +Boron Nitride GW+BSE ============== -0. Calculate the Ground state properties of silicon using Quantum espresso (gs_si.py) +0. Calculate the Ground state properties of silicon using Quantum espresso (gs_bn.py) - Relax unit cell - Self-consistent cycle - Non self-consistent cycle + - Phonon dispersion (DFPT) -1. Generate the yambo databases +1. Generate the yambo databases automatically (included in the scripts) - Run p2y - Run Yambo -2. GW calculation for silicon (gw_si.py) +2. GW calculation for boron nitride (gw_bn.py, plot-qp.py) - Set the variables for a yambo input file using python - Run the calculation -3. Convergence of GW calculation for silicon (gw_conv_si.py) +3. Convergence of GW calculation for boron nitride (gw_conv_bn.py, plot-gw-conv.py) - Set a python dictionary with different values for the variables to converge - Run multiple calculations - Plot the results -4. BSE calculation for silicon (bse_si.py) +4. IP calculation for boron nitride (ip_bn.py) - Set the variables for a yambo input file using python - Run the calculation -5. BSE calculation for silicon (bse_conv_si.py) +5. BSE calculation for boron nitride (bse_bn.py, plot-bse.py, plot-excitondb.py) + - Set the variables for a yambo input file using python + - Run the calculation + +6. BSE calculation for boron nitride (bse_conv_bn.py, bse_cutoff.py, plot-bse-conv.py) - Set a python dictionary with different values for the variables to converge - Run multiple calculations - Plot the results -6. GW+BSE calculation for silicon (gw_bse_si.py) +7. GW+BSE calculation for boron nitride (gw_bse_bn.py) - Run GW calculation using yambo - Run BSE calculation using yambo using the dielectric function from the previous calculation - -Boron Nitride BSE Double Grid -============================= - -0. Calculate the Ground state proprieties of bn using Quantum espresso (gs_bn.py) - - Relax unit cell - - Self-consistent cycle - - Non self-consistent cycle - -1. Generate two yambo databases 12x12 and 24x24 - - Run p2y - - Run Yambo - -2. BSE calculation for bn using the double grid technique (bse_conv_bn.py) - - Set the variables for a yambo input file using python - - Run the calculation - -MoS2 -==== -0. Calculate the ground state properties of MoS2 using Quantum espresso (gs_mos2.py) - - Relax unit cell - - Self-consistent cycle - - Non self-consistent cycle - -1. BSE calculation for MoS2 (bse_mos2.py) - - Set the variables for a yambo input file using python - - Run the calculation - -Boron Nitride Band Unfolding (bn-folding) -========================================= - -1. Calculations of Bands of the Primitive (PC) and Super Cell (SC) -2. Unfolding of the SC onto the PC - -Boron Nitride Supercell generation (bn-supercell) -================================================= - -1. python gen_supercell.py -d -2. python gen_supercell.py -nd -3. python gen_supercell.py -nd -disp +8. BSE parallelisation and job submission for boron nitride () + - TO BE DONE From d1b063f394023c3e52ad7a6e031fe30f6925d497 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Fri, 10 Jan 2020 17:31:15 +0100 Subject: [PATCH 091/497] - Changes: tutorial folder prepared for release with working scripts and documentation. - To do: GW+BSE script and parallelisation and submission script. --- CONFIGURE_sketch | 37 +++++++++++++ README.md | 4 +- tutorial/bn/bse_bn.py | 99 +++++++---------------------------- tutorial/bn/bse_conv_bn.py | 25 ++++----- tutorial/bn/gs_bn.py | 2 +- tutorial/bn/gw_bn.py | 17 ++++-- tutorial/bn/gw_conv_bn.py | 63 +--------------------- tutorial/bn/ip_bn.py | 52 ++++++++++++------ tutorial/bn/plot-bse-conv.py | 25 +++++++++ tutorial/bn/plot-bse.py | 10 ++++ tutorial/bn/plot-excitondb.py | 17 +++--- tutorial/bn/plot-gw-conv.py | 2 +- tutorial/tutorial.md | 2 +- 13 files changed, 170 insertions(+), 185 deletions(-) create mode 100644 CONFIGURE_sketch create mode 100644 tutorial/bn/plot-bse-conv.py create mode 100644 tutorial/bn/plot-bse.py diff --git a/CONFIGURE_sketch b/CONFIGURE_sketch new file mode 100644 index 00000000..b987c1bf --- /dev/null +++ b/CONFIGURE_sketch @@ -0,0 +1,37 @@ +What we need to install: + - conda with python>=3.5 + - numpy, matplotlib, netcdf4 + - abipy (optional) + - yambopy + +----------------------------------------- + +if python-version<3.5: + exit + +cases: #This affects mostly conda, not much else. + system_is_linux + system_is_macOS + +if not conda: + install conda + +if not numpy: + conda install numpy + +if not scipy: + conda install scipy + +if not matplotlib: + conda install matplotlib + +if not netcdf4: + conda install netcdf4 + +if abipy==true and not abipy: + call install_abipy_with_conda() + +install yambopy + +def install_abipy_with_conda(): + [it's a bit complex but on https://abinit.github.io/abipy/installation.html they provide a guide for doing it] diff --git a/README.md b/README.md index b988312e..ddf25929 100644 --- a/README.md +++ b/README.md @@ -32,13 +32,15 @@ Requirements ------------ - yambo (>4.0.0): http://www.yambo-code.org/ - numpy: http://www.numpy.org/ +- scipy: https://www.scipy.org/ - matplotlib: http://matplotlib.org/ - netCDF4: http://unidata.github.io/netcdf4-python/ - Quantum Espresso (optional): http://www.quantum-espresso.org/ +- Abipy (optional): https://abinit.github.io/abipy/ TODO ---- -- Enhance modularisation (object-oriented instead of goal-oriented) to support wider developments. +- Enhance modularisation (task-oriented instead of goal-oriented) to support wider developments. Authors ------ diff --git a/tutorial/bn/bse_bn.py b/tutorial/bn/bse_bn.py index 23ef4957..9dc2510e 100644 --- a/tutorial/bn/bse_bn.py +++ b/tutorial/bn/bse_bn.py @@ -12,14 +12,14 @@ import matplotlib.pyplot as plt prefix = 'bn' -folder = 'bse_calc' -yambo = "yambo" -p2y = "p2y" -ypp = "ypp" +folder = 'bse' +yambo = 'yambo' +p2y = 'p2y' +ypp = 'ypp' layer_separation = 12 bash = Scheduler.factory -def create_save(doublegrid=False): +def create_save(): #check if the nscf cycle is present if os.path.isdir('nscf/%s.save'%prefix): print('nscf calculation found!') @@ -37,7 +37,7 @@ def create_save(doublegrid=False): shell.run() shell.clean() - #check if the SAVE folder is present +""" if doublegrid: #check if the double grid nscf cycle is present if os.path.isdir('nscf_double/%s.save'%prefix): @@ -66,18 +66,19 @@ def create_save(doublegrid=False): shell.add_command('mv SAVE/ndb.Double_Grid ../%s/SAVE'%folder) print(shell) shell.run() +""" def run(nthreads=1,cut=False): #create the folder to run the calculation - if not os.path.isdir('bse_calc'): - shell = bash() - shell.add_command('mkdir -p bse_calc') - shell.add_command('cp -r database/SAVE bse_calc/') + if not os.path.isdir('bse'): + shell = bash() + shell.add_command('mkdir -p bse') + shell.add_command('cp -r database/SAVE bse/') shell.run() shell.clean() #create the yambo input file - y = YamboIn.from_runlevel('%s -r -b -o b -k sex -y d -V all'%yambo,folder='bse_calc') + y = YamboIn.from_runlevel('%s -r -b -o b -k sex -y d -V all'%yambo,folder='bse') if cut: y['CUTGeo'] = 'box z' @@ -96,84 +97,24 @@ def run(nthreads=1,cut=False): y['X_all_q_ROLEs'] = "q" y['X_all_q_CPUs'] = "%d"%nthreads - y.write('bse_calc/yambo_run.in') + y.write('bse/yambo_run.in') print('running yambo') shell = bash() if nthreads <= 1: - shell.add_command('cd bse_calc; %s -F yambo_run.in -J yambo'%yambo) + shell.add_command('cd bse; %s -F yambo_run.in -J yambo'%yambo) else: - shell.add_command('cd bse_calc; mpirun -np %d %s -F yambo_run.in -J yambo'%(nthreads,yambo)) + shell.add_command('cd bse; mpirun -np %d %s -F yambo_run.in -J yambo'%(nthreads,yambo)) shell.run() -def analyse(dry=False): - - - # Option read Haydock calculation - - y = YamboOut('bse_calc',save_folder='bse_calc/SAVE') - - energy = y.files['o-yambo.eps_q1_diago_bse']['E/ev[1]'] - im_eps = y.files['o-yambo.eps_q1_diago_bse']['EPS-Im[2]'] - - plt.plot(energy,im_eps) - plt.show() - - # SAVE database - #save = YamboSaveDB.from_db_file(folder='bse_calc/SAVE') - - # Lattice information - #lat = YamboLatticeDB.from_db_file(filename='bse_calc/SAVE/ns.db1') - - # Exciton database read from db file - #yexc = YamboExcitonDB(lat) - - - #print(yexc) - #exit() - #pack in a json file - #y = YamboOut('bse_calc',save_folder='bse_calc/SAVE') - #y.pack() - - #get the absorption spectra - #'yambo' -> was the jobstring '-J' used when running yambo - #'bse' -> folder where the job was run - #a = YamboBSEAbsorptionSpectra('yambo',path='bse_calc') - - #print(str(a)) - - - # Here we choose which excitons to read - # min_intensity -> choose the excitons that have at least this intensity - # max_energy -> choose excitons with energy lower than this - # Degen_Step -> take only excitons that have energies more different than Degen_Step - #excitons = a.get_excitons(min_intensity=0.001,max_energy=8.0,eps=0.0001) - #print( "nexcitons: %d"%len(excitons) ) - #print( "excitons:" ) - #print( " Energy Intensity Index") - #for exciton in excitons: - # print( "%8.4lf %8.4lf %5d"%tuple(exciton) ) - - #if dry: - # read the wavefunctions - # Cells=[13,13,1] #number of cell repetitions - # Hole=[0,0,6+.5] #position of the hole in cartesian coordinates (Bohr units) - # FFTGvecs=10 #number of FFT vecs to use, larger makes the - # #image smoother, but takes more time to plot - # a.get_wavefunctions(Degen_Step=0.01,repx=list(range(-1,2)),repy=list(range(-1,2)),repz=list(range(1)), - #Cells=[13,13,1],Hole=[0,0,6+.5], FFTGvecs=10,wf=True) - - #a.write_json() - if __name__ == "__main__": #parse options parser = argparse.ArgumentParser(description='Run BSE calculations on BN.') - parser.add_argument('-dg','--doublegrid', action="store_true", help='Use double grid') + """parser.add_argument('-dg','--doublegrid', action="store_true", help='Use double grid') + """ parser.add_argument('-r', '--run', action="store_true", help='Run BSE calculation') parser.add_argument('-c', '--cut', action="store_true", help='Use coulomb truncation') - parser.add_argument('-a', '--analyse', action="store_true", help='plot the results') - parser.add_argument('-d', '--dry', action="store_false", help='print excitons only') parser.add_argument('-t' ,'--nthreads', help='Number of threads', default=1) args = parser.parse_args() nthreads = int(args.nthreads) @@ -183,7 +124,7 @@ def analyse(dry=False): sys.exit(1) cut = args.cut - dg = args.doublegrid - create_save(dg) + """dg = args.doublegrid + """ + create_save() if args.run: run(nthreads,cut) - if args.analyse: analyse(args.dry) diff --git a/tutorial/bn/bse_conv_bn.py b/tutorial/bn/bse_conv_bn.py index de1af732..204d7f26 100644 --- a/tutorial/bn/bse_conv_bn.py +++ b/tutorial/bn/bse_conv_bn.py @@ -12,9 +12,10 @@ import shutil import matplotlib.pyplot as plt -yambo = "yambo" -p2y = "p2y" +yambo = 'yambo' +p2y = 'p2y' prefix = 'bn' +folder = 'bse_conv' scheduler = Scheduler.factory @@ -43,10 +44,10 @@ def create_save(): shell.add_command('cp -r database/SAVE %s/'%folder) shell.run() -def bse_convergence(what='dielectric',threads=1,nohup=False): +def bse_convergence(what='screening',threads=1,nohup=False): if nohup: nohup = 'nohup' else: nohup = '' - + #create the yambo input file y = YamboIn.from_runlevel('%s -b -o b -k sex -y d -V all'%yambo,folder=folder) @@ -61,14 +62,14 @@ def bse_convergence(what='dielectric',threads=1,nohup=False): print(what) - if what == 'dielectric': - #list of variables to optimize the dielectric screening + if what == 'screening': + #list of variables to optimize the screening screening conv = { 'FFTGvecs': [[10,15,20,30],'Ry'], 'NGsBlkXs': [[1,2,3,5,6], 'Ry'], 'BndsRnXs': [[1,10],[1,20],[1,30],[1,40]] } else: # converged parameters for epsilon - y['FFTGvecs'] = [30,'Ry'] + y['FFTGvecs'] = [30,'Ry'] y['NGsBlkXs'] = [2,'Ry'] y['BndsRnXs'] = [[1,40],'Ry'] @@ -87,7 +88,7 @@ def run(filename): """ path = filename.split('.')[0] print(filename, path) - shell = scheduler() + shell = scheduler() shell.add_command('cd %s'%folder) shell.add_command('%s mpirun -np %d %s -F %s -J %s -C %s 2> %s.log'%(nohup,threads,yambo,filename,path,path,path)) shell.add_command('touch %s/done'%path) @@ -132,7 +133,7 @@ def plot(what): print(y) fig = plt.figure(figsize=(10,8)) - if what == "dielectric": + if what == "screening": ax = plt.subplot(3,1,1) y.plot_bse(['eps','FFTGvecs'],ax=ax) ax = plt.subplot(3,1,2) @@ -161,13 +162,9 @@ def plot(what): parser.add_argument('-e', '--epsilon', action="store_true", help='converge epsilon parameters') parser.add_argument('-b', '--bse', action="store_true", help='converge bse parameters') parser.add_argument('-u', '--nohup', action="store_true", help='run the commands with nohup') - parser.add_argument('-f', '--folder', default="bse_conv", help='choose folder to put the results') parser.add_argument('-t', '--threads', default=1, type=int, help='number of threads to use') - parser.add_argument('--p2y', default="store_true", help='p2y executable') - parser.add_argument('--yambo', default="store_true", help='yambo executable') args = parser.parse_args() - folder = args.folder threads = args.threads nohup = args.nohup @@ -178,7 +175,7 @@ def plot(what): if args.bse: what = 'bse' else: - what = 'dielectric' + what = 'screening' create_save() if args.run: bse_convergence(what=what,threads=threads,nohup=nohup) diff --git a/tutorial/bn/gs_bn.py b/tutorial/bn/gs_bn.py index 80495faa..0ad6e71a 100644 --- a/tutorial/bn/gs_bn.py +++ b/tutorial/bn/gs_bn.py @@ -9,7 +9,7 @@ from schedulerpy import * from math import sqrt -kpoints = [6,6,1] +kpoints = [12,12,1]#[6,6,1] kpoints_double = [24,24,1] qpoints = [3,3,1] layer_separation = 12 diff --git a/tutorial/bn/gw_bn.py b/tutorial/bn/gw_bn.py index fb6e1b64..4257e39b 100644 --- a/tutorial/bn/gw_bn.py +++ b/tutorial/bn/gw_bn.py @@ -34,12 +34,19 @@ s.run() #create the yambo input file -y = YamboIn.from_runlevel('%s -d -g n -V all'%yambo,folder='gw') -QPKrange,_ = y['QPkrange'] -y['QPkrange'] = [1,7,2,7] +y = YamboIn.from_runlevel('%s -p p -g n -V all'%yambo,folder='gw') + y['FFTGvecs'] = [30,'Ry'] -y['NGsBlkXd'] = [1,'Ry'] -y['BndsRnXd'] = [[1,30],''] +y['EXXRLvcs'] = [80,'Ry'] # Self-energy. Exchange +y['BndsRnXp'] = [1,30] # Screening. Number of bands +y['NGsBlkXp'] = [3,'Ry'] # Cutoff Screening +y['GbndRnge'] = [1,30] # Self-energy. Number of bands +#read values from QPkrange +values, units = y['QPkrange'] +kpoint_start, kpoint_end, band_start, band_end = values +#set the values of QPkrange +y['QPkrange'] = [kpoint_start,kpoint_end,2,6] + y.write('gw/yambo_run.in') print('running yambo') diff --git a/tutorial/bn/gw_conv_bn.py b/tutorial/bn/gw_conv_bn.py index c3f7e97a..9ce92cb7 100644 --- a/tutorial/bn/gw_conv_bn.py +++ b/tutorial/bn/gw_conv_bn.py @@ -47,7 +47,8 @@ def gw_convergence(): shell.clean() y = YamboIn.from_runlevel('%s -p p -g n -V all'%yambo,folder='gw_conv') - k_f = y['QPkrange'][0][1] # Read the last k-points in the uniform k-grid + k_f = y['QPkrange'][0][1] # Read the last k-point in the uniform k-grid + k_i = y['QPkrange'][0][0] # Read the first k-point in the uniform k-grid y['BndsRnXp'] = [[1,10],''] # Screening. Number of bands y['NGsBlkXp'] = [0,'Ry'] # Cutoff Screening @@ -85,62 +86,6 @@ def plot_convergence(): shell.run() shell.clean() -def gw(): - #create the folder to run the calculation - if not os.path.isdir('gw'): - shell = bash() - shell.add_command('mkdir -p gw') - shell.add_command('cp -r database/SAVE gw/') - shell.run() - shell.clean() - - # GW calculation. PPA Screening. Newton method - y = YamboIn.from_runlevel('%s -p p -g n -V all'%yambo,folder='gw') - - y['EXXRLvcs'] = [80,'Ry'] # Self-energy. Exchange - y['BndsRnXp'] = [1,25] # Screening. Number of bands - y['NGsBlkXp'] = [3,'Ry'] # Cutoff Screening - y['GbndRnge'] = [1,25] # Self-energy. Number of bands - #read values from QPkrange - values, units = y['QPkrange'] - kpoint_start, kpoint_end, band_start, band_end = values - #set the values of QPkrange - y['QPkrange'] = [kpoint_start,kpoint_end,2,6] - y.write('gw/yambo_gw.in') - - print('calculating...') - shell = bash() - shell.add_command('cd gw') - shell.add_command('rm -f *.json gw/o-*') #cleanup - shell.add_command('%s -F yambo_gw.in -J gw -C gw' % yambo) - shell.run() - shell.clean() - -def plot_gw(): - - # Define path in reduced coordinates using Class Path - npoints = 10 - path = Path([ [[ 0.0, 0.0, 0.0],'$\Gamma$'], - [[ 0.5, 0.0, 0.0],'M'], - [[1./3.,1./3., 0.0],'K'], - [[ 0.0, 0.0, 0.0],'$\Gamma$']], [int(npoints*2),int(npoints),int(sqrt(5)*npoints)] ) - - # Read Lattice information from SAVE - lat = YamboSaveDB.from_db_file(folder='gw/SAVE',filename='ns.db1') - # Read QP database - y = YamboQPDB.from_db(filename='ndb.QP',folder='gw/gw') - - # 2. Plot of KS and QP eigenvalues NOT interpolated along the path - ks_bs_0, qp_bs_0 = y.get_bs_path(lat,path) - - fig = plt.figure(figsize=(4,5)) - ax = fig.add_axes( [ 0.20, 0.20, 0.70, 0.70 ]) - - ks_bs_0.plot_ax(ax,legend=True,color_bands='r',label='KS') - qp_bs_0.plot_ax(ax,legend=True,color_bands='b',label='QP-GW') - - plt.show() - def xi(): #create the folder to run the calculation if not os.path.isdir('gw-xi'): @@ -290,8 +235,6 @@ def plot_dyson(): parser = argparse.ArgumentParser(description='GW convergence') parser.add_argument('-c' ,'--convergence', action="store_true", help='Run convergence calculations') parser.add_argument('-p' ,'--plot', action="store_true", help='Pack into json files and plot the convergence results') - parser.add_argument('-g' ,'--gw', action="store_true", help='Run a single GW calculation') - parser.add_argument('-r' ,'--results', action="store_true", help='Pack into json files and plot a single GW calculation') parser.add_argument('-x' ,'--xi', action="store_true", help='GW calculations for several approximations of the Screenning') parser.add_argument('-xp' ,'--xp', action="store_true", help='Plot GW results for COHSEX, PPA and RA') parser.add_argument('-z' ,'--zeros', action="store_true", help='GW calculations for Newton and Secant Solver') @@ -306,8 +249,6 @@ def plot_dyson(): create_save() if args.convergence: gw_convergence() if args.plot: plot_convergence() - if args.gw: gw() - if args.results: plot_gw() if args.xi: xi() if args.xp: plot_xi() if args.zeros: dyson_eq() diff --git a/tutorial/bn/ip_bn.py b/tutorial/bn/ip_bn.py index 8da5fb17..d80dd520 100644 --- a/tutorial/bn/ip_bn.py +++ b/tutorial/bn/ip_bn.py @@ -12,7 +12,8 @@ #parse options parser = argparse.ArgumentParser(description='Test the yambopy script.') -parser.add_argument('-dg','--doublegrid', action="store_true", help='Use double grid') +"""parser.add_argument('-dg','--doublegrid', action="store_true", help='Use double grid') +""" parser.add_argument('-c', '--calc', action="store_true", help='calculate the IP absorption') parser.add_argument('-p', '--plot', action="store_true", help='plot the results') args = parser.parse_args() @@ -21,8 +22,10 @@ parser.print_help() sys.exit(1) -yambo = "yambo" +yambo = 'yambo' +p2y = 'p2y' folder = 'ip' +prefix = 'bn' scheduler = Scheduler.factory #check if the SAVE folder is present @@ -30,8 +33,8 @@ print('preparing yambo database') p2y_run = scheduler() p2y_run.add_command('mkdir -p database') - p2y_run.add_command('cd nscf/bn.save; p2y > p2y.log') - p2y_run.add_command('yambo > yambo.log') + p2y_run.add_command('cd nscf/bn.save; %s > %s.log'%(p2y,p2y)) + p2y_run.add_command('%s > %s.log'%(yambo,yambo)) p2y_run.add_command('mv SAVE ../../database/') p2y_run.run() @@ -41,22 +44,41 @@ s.add_command('cd %s; ln -s ../database/SAVE .'%folder) s.run() +""" #initialize the double grid if args.doublegrid: - print("creating double grid") - f = open('%s/ypp.in'%folder,'w') - f.write("""kpts_map - %DbGd_DB1_paths - "../database_double" - %""") - f.close() - ypp_run = scheduler() - ypp_run.add_command('cd %s; ypp'%folder) - ypp_run.run() + #check if the double grid nscf cycle is present + if os.path.isdir('nscf_double/%s.save'%prefix): + print('nscf_double calculation found!') + else: + print('nscf_double calculation not found!') + exit() + + if not os.path.isdir('database_double/SAVE'): + print('preparing yambo double database') + shell = scheduler() + shell.add_command('pushd nscf_double/%s.save; %s; %s'%(prefix,p2y,yambo)) + shell.add_command('popd') + shell.add_command('mkdir -p database_double') + shell.add_command('mv nscf_double/%s.save/SAVE database_double'%prefix) + shell.run() + + if os.path.isfile("%s/SAVE/ndb.Double_Grid"%folder): + #initialize the double grid + print("creating double grid") + yppin = YamboIn('ypp -m',filename='ypp.in',folder='database') + yppin['DbGd_DB1_paths'] = ["../database_double"] + yppin.write('database/ypp.in') + shell = scheduler() + shell.add_command('cd database; %s'%ypp) + shell.add_command('mv SAVE/ndb.Double_Grid ../%s/SAVE'%folder) + print(shell) + shell.run() +""" if args.calc: #create the yambo input file - y = YamboIn.from_runlevel('yambo -o g -V all',folder=folder) + y = YamboIn.from_runlevel('%s -o g -V all'%yambo,folder=folder) y['FFTGvecs'] = [30,'Ry'] y['BndsRnXs'] = [1,30] diff --git a/tutorial/bn/plot-bse-conv.py b/tutorial/bn/plot-bse-conv.py new file mode 100644 index 00000000..383c3a07 --- /dev/null +++ b/tutorial/bn/plot-bse-conv.py @@ -0,0 +1,25 @@ +from yambopy import * +import os + +# 1. pack files of convergence GW calculations +# important: all calculations must finish +pack_files_in_folder('bse_conv') + +# 2. Read json files +ya = YamboAnalyser('bse_conv') + +# Plot BSE spectra for each parameter +ya.plot_bse(('eps_q1','FFTGvecs'),cols=(2,),png_file=True) + +ya.plot_bse(('eps_q1','NGsBlkXs'),cols=(2,),png_file=True) + +ya.plot_bse(('eps_q1','BndsRnXs'),cols=(2,),png_file=True) + +if os.path.isdir('bse_conv/BSENGBlk'): + ya.plot_bse(('eps_q1','BSENGBlk'),cols=(2,),png_file=True) + +if os.path.isdir('bse_conv/BSENGexx'): + ya.plot_bse(('eps_q1','BSENGexx'),cols=(2,),png_file=True) + +if os.path.isdir('bse_conv/BSEEhEny'): + ya.plot_bse(('eps_q1','BSEEhEny'),cols=(2,),png_file=True) diff --git a/tutorial/bn/plot-bse.py b/tutorial/bn/plot-bse.py new file mode 100644 index 00000000..1e95cf50 --- /dev/null +++ b/tutorial/bn/plot-bse.py @@ -0,0 +1,10 @@ +import matplotlib.pyplot as plt +from yambopy import * + +y = YamboOut('bse',save_folder='bse/SAVE') + +energy = y.files['o-yambo.eps_q1_diago_bse']['E/ev[1]'] +im_eps = y.files['o-yambo.eps_q1_diago_bse']['EPS-Im[2]'] + +plt.plot(energy,im_eps) +plt.show() diff --git a/tutorial/bn/plot-excitondb.py b/tutorial/bn/plot-excitondb.py index 925a6fc0..e99c2a3c 100644 --- a/tutorial/bn/plot-excitondb.py +++ b/tutorial/bn/plot-excitondb.py @@ -2,6 +2,7 @@ from qepy import * from yambopy import * import matplotlib.pyplot as plt +import os npoints = 20 @@ -18,21 +19,24 @@ # Load databases # SAVE database -save = YamboSaveDB.from_db_file(folder='bse_calc/SAVE') +save = YamboSaveDB.from_db_file(folder='bse/SAVE') # Lattice information -lat = YamboLatticeDB.from_db_file(filename='bse_calc/SAVE/ns.db1') +lat = YamboLatticeDB.from_db_file(filename='bse/SAVE/ns.db1') # Exciton database read from db file -yexc = YamboExcitonDB.from_db_file(lat,filename='ndb.BS_diago_Q01',folder='bse_calc/yambo') +if os.path.isfile('bse/yambo/ndb.BS_diago_Q01'): + yexc = YamboExcitonDB.from_db_file(lat,filename='ndb.BS_diago_Q01',folder='bse/yambo') +if os.path.isfile('bse/yambo/ndb.BS_diago_Q1'): + yexc = YamboExcitonDB.from_db_file(lat,filename='ndb.BS_diago_Q1',folder='bse/yambo') print("Ground state energy: %lf" % yexc.eigenvalues[0].real ) -print("Intensity: %lf" % (yexc.get_intensities()[0]+yexc.get_intensities()[1]) ) +print("Intensity: %lf" % (yexc.get_intensities()[0].real+yexc.get_intensities()[1].real) ) print("1st-excited state energy: %lf" % yexc.eigenvalues[2].real ) -print("Intensity: %lf" % (yexc.get_intensities()[2]+yexc.get_intensities()[3]) ) +print("Intensity: %lf" % (yexc.get_intensities()[2].real+yexc.get_intensities()[3].real) ) # List of states to be merged -states = [3,4] +states = [1,2] # 1. Plot exciton weights in band structure NOT interpolated @@ -72,4 +76,3 @@ ax.add_patch(Polygon(hexagon,closed=True,fill=False,color='w',lw=1.0)) plt.show() - diff --git a/tutorial/bn/plot-gw-conv.py b/tutorial/bn/plot-gw-conv.py index 5034dfcc..22807b02 100644 --- a/tutorial/bn/plot-gw-conv.py +++ b/tutorial/bn/plot-gw-conv.py @@ -12,7 +12,7 @@ ya = YamboAnalyser('gw_conv') # Plot of all the k-points converging one parameter -#ya.plot_gw_all_kpoints_convergence(tag='FFT') +ya.plot_gw_all_kpoints_convergence(tag='EXX') ya.plot_gw_all_kpoints_convergence(tag='Bnds') diff --git a/tutorial/tutorial.md b/tutorial/tutorial.md index deec0b0c..8f1d15f9 100644 --- a/tutorial/tutorial.md +++ b/tutorial/tutorial.md @@ -35,7 +35,7 @@ Boron Nitride GW+BSE - Set the variables for a yambo input file using python - Run the calculation -6. BSE calculation for boron nitride (bse_conv_bn.py, bse_cutoff.py, plot-bse-conv.py) +6. Convergence of BSE calculation for boron nitride (bse_conv_bn.py, bse_cutoff.py, plot-bse-conv.py) - Set a python dictionary with different values for the variables to converge - Run multiple calculations - Plot the results From 5aeed1676467c259f9dc539de325ef311681eb93 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Fri, 10 Jan 2020 19:39:59 +0100 Subject: [PATCH 092/497] Double grid fixed. All scripts working. --- tutorial/bn/bse_bn.py | 56 ++++++++++++-------- tutorial/bn/clean.sh | 2 +- tutorial/bn/gs_bn.py | 2 +- tutorial/bn/gw_bse_bn.py | 109 +++++++++++++++++++++++++++++++++++++++ tutorial/bn/ip_bn.py | 37 +++++++------ tutorial/tutorial.md | 9 ++-- 6 files changed, 172 insertions(+), 43 deletions(-) create mode 100644 tutorial/bn/gw_bse_bn.py diff --git a/tutorial/bn/bse_bn.py b/tutorial/bn/bse_bn.py index 9dc2510e..714a0844 100644 --- a/tutorial/bn/bse_bn.py +++ b/tutorial/bn/bse_bn.py @@ -28,7 +28,7 @@ def create_save(): exit() #check if the SAVE folder is present - if not os.path.isdir('database'): + if not os.path.isdir('database/SAVE'): print('preparing yambo database') shell = bash() shell.add_command('mkdir -p database') @@ -37,8 +37,15 @@ def create_save(): shell.run() shell.clean() -""" - if doublegrid: + if not os.path.islink('bse/SAVE'): + s = bash() + s.add_command('mkdir -p bse') + s.add_command('cd bse; ln -s ../database/SAVE') + if not dg: s.add_command('cd .. ; rm -f database/SAVE/ndb.Double_Grid') + s.run() + + if dg and not os.path.isfile('database/SAVE/ndb.Double_Grid'): + #check if the double grid nscf cycle is present if os.path.isdir('nscf_double/%s.save'%prefix): print('nscf_double calculation found!') @@ -48,25 +55,28 @@ def create_save(): if not os.path.isdir('database_double/SAVE'): print('preparing yambo double database') - shell = scheduler() + shell = bash() shell.add_command('pushd nscf_double/%s.save; %s; %s'%(prefix,p2y,yambo)) shell.add_command('popd') shell.add_command('mkdir -p database_double') shell.add_command('mv nscf_double/%s.save/SAVE database_double'%prefix) shell.run() - if os.path.isfile("%s/SAVE/ndb.Double_Grid"%folder): - #initialize the double grid - print("creating double grid") - yppin = YamboIn('ypp -m',filename='ypp.in',folder='database') - yppin['DbGd_DB1_paths'] = ["../database_double"] - yppin.write('database/ypp.in') - shell = scheduler() - shell.add_command('cd database; %s'%ypp) - shell.add_command('mv SAVE/ndb.Double_Grid ../%s/SAVE'%folder) - print(shell) - shell.run() -""" + #initialize the double grid + print("creating double grid") + + yppin = YamboIn.from_runlevel('%s -m',filename='ypp.in',executable=ypp,folder='database') + + yppin['DbGd_DB1_paths'] = ["../database_double"] + yppin.arguments.append('SkipCheck') + + yppin.write('database/ypp.in') + + shell = bash() + shell.add_command('cd database; %s'%ypp) + shell.add_command('cd ../%s ; rm -rf yambo o-*'%folder) + #print(shell) + shell.run() def run(nthreads=1,cut=False): #create the folder to run the calculation @@ -90,7 +100,11 @@ def run(nthreads=1,cut=False): y['BSEBands'] = [3,6] y['BEnSteps'] = 500 y['BEnRange'] = [[0.0,10.0],'eV'] - y['KfnQP_E'] = [2.91355133,1.0,1.0] #some scissor shift + if os.path.isfile('gw/yambo/ndb.QP'): + y['KfnQPdb'] = 'E < ../gw/yambo/ndb.QP' #Include previously computed quasiparticle energies + else: + y['KfnQP_E'] = [2.91355133,1.0,1.0] #some scissor shift + y.arguments.append('WRbsWF') if nthreads > 1: @@ -105,14 +119,14 @@ def run(nthreads=1,cut=False): shell.add_command('cd bse; %s -F yambo_run.in -J yambo'%yambo) else: shell.add_command('cd bse; mpirun -np %d %s -F yambo_run.in -J yambo'%(nthreads,yambo)) + if dg: shell.add_command('cd ..; rm database/SAVE/ndb.Double_Grid') shell.run() if __name__ == "__main__": #parse options parser = argparse.ArgumentParser(description='Run BSE calculations on BN.') - """parser.add_argument('-dg','--doublegrid', action="store_true", help='Use double grid') - """ + parser.add_argument('-dg','--doublegrid', action="store_true", help='Use double grid') parser.add_argument('-r', '--run', action="store_true", help='Run BSE calculation') parser.add_argument('-c', '--cut', action="store_true", help='Use coulomb truncation') parser.add_argument('-t' ,'--nthreads', help='Number of threads', default=1) @@ -124,7 +138,7 @@ def run(nthreads=1,cut=False): sys.exit(1) cut = args.cut - """dg = args.doublegrid - """ + dg = args.doublegrid + create_save() if args.run: run(nthreads,cut) diff --git a/tutorial/bn/clean.sh b/tutorial/bn/clean.sh index 5034cda6..9f6a26e3 100644 --- a/tutorial/bn/clean.sh +++ b/tutorial/bn/clean.sh @@ -1 +1 @@ -rm -rf relax scf nscf database nscf_double phonon database_double ip bands gw gw_conv gw-xi gw-zeros elphon gw_cutoff bse_cutoff bse_cutoff_cut gw_par bse bse_conv bse_par bse_par_bug gw_bse relax.log scf.log nscf.log nscf_double.log yambo_bse.log yambo_gw.log yambo.log p2y.log yambo_par_bse.log jobs.sh *.json bse_run em1s.pdf em1s.dat analyse_gw_conv analyse_bse_conv absorptionspectra.json *.png *.pdf l-p2y r_setup run.sh gw_pp_par nscf_flow bse_flow r_setup* bse_calc gw_calc +rm -rf relax scf nscf database nscf_double phonon database_double ip bands gw gw_conv gw-xi gw-zeros elphon gw_cutoff bse_cutoff bse_cutoff_cut gw_par bse bse_conv bse_par bse_par_bug gw_bse relax.log scf.log nscf.log nscf_double.log yambo_bse.log yambo_gw.log yambo.log p2y.log yambo_par_bse.log jobs.sh *.json bse_run em1s.pdf em1s.dat analyse_gw_conv analyse_bse_conv absorptionspectra.json *.png *.pdf l-p2y r_setup run.sh gw_pp_par nscf_flow bse_flow r_setup* gw+bse diff --git a/tutorial/bn/gs_bn.py b/tutorial/bn/gs_bn.py index 0ad6e71a..80495faa 100644 --- a/tutorial/bn/gs_bn.py +++ b/tutorial/bn/gs_bn.py @@ -9,7 +9,7 @@ from schedulerpy import * from math import sqrt -kpoints = [12,12,1]#[6,6,1] +kpoints = [6,6,1] kpoints_double = [24,24,1] qpoints = [3,3,1] layer_separation = 12 diff --git a/tutorial/bn/gw_bse_bn.py b/tutorial/bn/gw_bse_bn.py new file mode 100644 index 00000000..1cc3f937 --- /dev/null +++ b/tutorial/bn/gw_bse_bn.py @@ -0,0 +1,109 @@ +from __future__ import print_function +from yambopy import * +from schedulerpy import * +import argparse +import os + +layer_separation = 12 +folder = 'gw+bse' +yambo = 'yambo' +p2y = 'p2y' +prefix = 'bn' +scheduler = Scheduler.factory + +def create_save(): + #check if the nscf cycle is present + if os.path.isdir('nscf/%s.save'%prefix): + print('nscf calculation found!') + else: + print('nscf calculation not found!') + exit() + + #check if the SAVE folder is present + if not os.path.isdir('database'): + print('preparing yambo database') + shell = scheduler() + shell.add_command('pushd nscf/%s.save; %s; %s'%(prefix,p2y,yambo)) + shell.add_command('popd') + shell.add_command('mkdir -p database') + shell.add_command('mv nscf/%s.save/SAVE database'%prefix) + shell.run() + + #create the folder to run the calculation + if not os.path.isdir(folder): + shell = scheduler() + shell.add_command('mkdir -p %s'%folder) + shell.add_command('cp -r database/SAVE %s/'%folder) + shell.run() + +def run(nthreads=1,cut=False): + """ + run gw+bse calculation using yambo + """ + y = YamboIn.from_runlevel('%s -d -g n -V all'%yambo,folder=folder) + + if cut: + y['CUTGeo'] = 'box z' + y['CUTBox'] = [0,0,layer_separation-1] + + QPKrange,_ = y['QPkrange'] + startk,endk,startb,endb = QPKrange + y['QPkrange'] = [startk,endk,3,6] + y['FFTGvecs'] = [30,'Ry'] + y['EXXRLvcs'] = [80,'Ry'] + y['NGsBlkXd'] = [3,'Ry'] + y['BndsRnXd'] = [1,30] + y['GbndRnge'] = [1,30] + y.arguments.append('em1d') + y.write('%s/yambo_gw.in'%folder) + + print('running gw') + shell = scheduler() + shell.add_command('cd %s; mpirun -np %d %s -F yambo_gw.in -J yambo'%(folder,nthreads,yambo)) + shell.run() + + # + #create the bse input file + y = YamboIn.from_runlevel('%s -b -o b -k sex -y d -V all'%yambo,folder=folder) + + if cut: + y['CUTGeo'] = 'box z' + y['CUTBox'] = [0,0,layer_separation-1] + + y['FFTGvecs'] = [30,'Ry'] + y['NGsBlkXs'] = [3,'Ry'] + y['BndsRnXs'] = [1,30] + y['BSEBands'] = [3,6] + y['BEnSteps'] = 500 + y['BEnRange'] = [[0,8],'eV'] + y['KfnQPdb'] = 'E < yambo/ndb.QP' #Include previously computed quasiparticle energies + y.arguments.append('WRbsWF') + + y.write('%s/yambo_bse.in'%folder) + + #run the bse calculation using the dielectric function from gw + print('running bse') + shell = scheduler() + shell.add_command('cd %s; mpirun -np %d %s -F yambo_bse.in -J yambo'%(folder,nthreads,yambo)) + shell.run() + +if __name__ == "__main__": + + #parse options + parser = argparse.ArgumentParser(description='Run GW+BSE calculations on BN.') + parser.add_argument('-r', '--run', action="store_true", help='Run BSE calculation') + parser.add_argument('-c', '--cut', action="store_true", help='Use coulomb truncation') + parser.add_argument('-t' ,'--nthreads', help='Number of threads', default=1) + + args = parser.parse_args() + nthreads = int(args.nthreads) + + if len(sys.argv)==1: + parser.print_help() + sys.exit(1) + + cut = args.cut + + create_save() + if args.run: run(nthreads,cut) + diff --git a/tutorial/bn/ip_bn.py b/tutorial/bn/ip_bn.py index d80dd520..15dc493e 100644 --- a/tutorial/bn/ip_bn.py +++ b/tutorial/bn/ip_bn.py @@ -12,8 +12,7 @@ #parse options parser = argparse.ArgumentParser(description='Test the yambopy script.') -"""parser.add_argument('-dg','--doublegrid', action="store_true", help='Use double grid') -""" +parser.add_argument('-dg','--doublegrid', action="store_true", help='Use double grid') parser.add_argument('-c', '--calc', action="store_true", help='calculate the IP absorption') parser.add_argument('-p', '--plot', action="store_true", help='plot the results') args = parser.parse_args() @@ -24,6 +23,7 @@ yambo = 'yambo' p2y = 'p2y' +ypp = 'ypp' folder = 'ip' prefix = 'bn' scheduler = Scheduler.factory @@ -42,11 +42,12 @@ s = scheduler() s.add_command('mkdir -p %s'%folder) s.add_command('cd %s; ln -s ../database/SAVE .'%folder) + if not args.doublegrid: s.add_command('cd .. ; rm -f database/SAVE/ndb.Double_Grid') s.run() -""" #initialize the double grid -if args.doublegrid: +if args.doublegrid and not os.path.isfile('database/SAVE/ndb.Double_Grid'): + #check if the double grid nscf cycle is present if os.path.isdir('nscf_double/%s.save'%prefix): print('nscf_double calculation found!') @@ -63,18 +64,21 @@ shell.add_command('mv nscf_double/%s.save/SAVE database_double'%prefix) shell.run() - if os.path.isfile("%s/SAVE/ndb.Double_Grid"%folder): - #initialize the double grid - print("creating double grid") - yppin = YamboIn('ypp -m',filename='ypp.in',folder='database') - yppin['DbGd_DB1_paths'] = ["../database_double"] - yppin.write('database/ypp.in') - shell = scheduler() - shell.add_command('cd database; %s'%ypp) - shell.add_command('mv SAVE/ndb.Double_Grid ../%s/SAVE'%folder) - print(shell) - shell.run() -""" + #initialize the double grid + print("creating double grid") + + yppin = YamboIn.from_runlevel('%s -m',filename='ypp.in',executable=ypp,folder='database') + + yppin['DbGd_DB1_paths'] = ["../database_double"] + yppin.arguments.append('SkipCheck') + + yppin.write('database/ypp.in') + + shell = scheduler() + shell.add_command('cd database; %s'%ypp) + shell.add_command('cd ../%s ; rm -rf yambo o-*'%folder) + #print(shell) + shell.run() if args.calc: #create the yambo input file @@ -90,6 +94,7 @@ print('running yambo') yambo_run = scheduler() yambo_run.add_command('cd %s; %s -F yambo_run.in -J yambo'%(folder,yambo)) + if args.doublegrid: yambo_run.add_command('cd ..; rm database/SAVE/ndb.Double_Grid') yambo_run.run() if args.plot: diff --git a/tutorial/tutorial.md b/tutorial/tutorial.md index 8f1d15f9..874b9bb1 100644 --- a/tutorial/tutorial.md +++ b/tutorial/tutorial.md @@ -41,8 +41,9 @@ Boron Nitride GW+BSE - Plot the results 7. GW+BSE calculation for boron nitride (gw_bse_bn.py) - - Run GW calculation using yambo - - Run BSE calculation using yambo using the dielectric function from the previous calculation + - Run full GW+BSE calculation using yambo -8. BSE parallelisation and job submission for boron nitride () - - TO BE DONE +8. TO BE DONE: BSE parallelisation and job submission for boron nitride (gw_par_bn.py, plot-par.py) + - Submit job to HPC cluster + - Manage parallelisation + - Plot CPU and memory usage From 437565bae337b7aece7da02550f25e9c6144396b Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Sun, 12 Jan 2020 15:19:19 +0000 Subject: [PATCH 093/497] fixing repo files --- tutorial/bn/.gitignore | 2 ++ tutorial/bn/clean.sh | 2 +- 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/tutorial/bn/.gitignore b/tutorial/bn/.gitignore index bdfc1811..1353e452 100644 --- a/tutorial/bn/.gitignore +++ b/tutorial/bn/.gitignore @@ -23,3 +23,5 @@ gw-xi gw-zeros analyse_gw_conv pl +bse_calc +run.sh diff --git a/tutorial/bn/clean.sh b/tutorial/bn/clean.sh index 9f6a26e3..d14b40a0 100644 --- a/tutorial/bn/clean.sh +++ b/tutorial/bn/clean.sh @@ -1 +1 @@ -rm -rf relax scf nscf database nscf_double phonon database_double ip bands gw gw_conv gw-xi gw-zeros elphon gw_cutoff bse_cutoff bse_cutoff_cut gw_par bse bse_conv bse_par bse_par_bug gw_bse relax.log scf.log nscf.log nscf_double.log yambo_bse.log yambo_gw.log yambo.log p2y.log yambo_par_bse.log jobs.sh *.json bse_run em1s.pdf em1s.dat analyse_gw_conv analyse_bse_conv absorptionspectra.json *.png *.pdf l-p2y r_setup run.sh gw_pp_par nscf_flow bse_flow r_setup* gw+bse +rm -rf relax scf nscf database nscf_double phonon database_double ip bands gw gw_conv gw-xi gw-zeros elphon gw_cutoff bse_cutoff bse_cutoff_cut gw_par bse bse_conv bse_par bse_par_bug gw_bse relax.log scf.log nscf.log nscf_double.log yambo_bse.log yambo_gw.log yambo.log p2y.log yambo_par_bse.log jobs.sh *.json bse_run em1s.pdf em1s.dat analyse_gw_conv analyse_bse_conv absorptionspectra.json *.png *.pdf l-p2y r_setup run.sh gw_pp_par nscf_flow bse_flow r_setup* gw+bse run.sh bse_calc From 029dfd835068c500bc550690c83c1d5f0044f367 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Tue, 14 Jan 2020 14:23:47 +0000 Subject: [PATCH 094/497] first draft of docs --- docs/source/advanced-tutorial.rst | 323 +++++++++++++++++++++++++++++ docs/source/index.rst | 1 - docs/source/tutorial.rst | 324 ------------------------------ docs/source/yambopy.rst | 4 +- 4 files changed, 325 insertions(+), 327 deletions(-) create mode 100644 docs/source/advanced-tutorial.rst diff --git a/docs/source/advanced-tutorial.rst b/docs/source/advanced-tutorial.rst new file mode 100644 index 00000000..bebb7a28 --- /dev/null +++ b/docs/source/advanced-tutorial.rst @@ -0,0 +1,323 @@ +Real Time Simulations (Si) +--------------------------- +**by A. Molina Sánchez** + +We start with the calculation of the ground state properties using the script +``gs_si.py`` in the ``tutorials/si`` folder. +We will create self-consistent data (folder ``scf``) and a non-self consistent +data (folder ``nscf``). All the real-time calculations are realized +inside the folder ``rt``. + +In order to perform real-time simulations we need to perform some preliminary steps: + + - Creating the files containing the electron-phonon matrix elements: We use + quantum espresso ('ph.x'). The grid used for obtaining the eletron-phonon + matrix elements must be the same than for the real-time simulations. + See in the `yambo website `_ more information about the methodology. + +.. code-block:: bash + + python gkkp_si.py + +The script will create a folder ``GKKP`` inside ``rt``. ``GKKP`` contains all the electron-phonon matrix elements in the +full Brillouin zone. + + - Breaking symmetries. The action of an external field breaks the symmetry of + the system. We need to break the symmetries according with the direction of + the polarization of the incident light. When we run for first time: + +.. code-block:: bash + + python rt_si.py + +``yambopy`` check if the ``SAVE`` exists inside ``rt``. If not, it breaks the symmetries. We can select linear or circular +polarized light. The light polarization must be the same along all the calculations. Here we select a field along x-axis: + +.. code-block:: bash + + ypp['Efield1'] = [ 1, 0, 0] # Field in the X-direction + +The circular polarized field must be set as follows: + +.. code-block:: bash + + ypp['Efield1'] = [ 1, 0, 0] # Circular polarization + ypp['Efield2'] = [ 0, 1, 0] + +If everything is OK we have to find inside ``rt`` the folder ``SAVE`` and ``GKKP``. Now we can start the +real-time simulations. We discuss the following run levels. + +**1. Collisions.** + +.. code-block:: bash + + yambo -r -e -v c -V all + +Calculation of the collisions files. This step is mandatory to run any real-time simulation. We calculate the +matrix elements related with the electronic correlation (see +Ref. `PRB 84, 245110 (2011) `_). We have +several choices for the potential approximation (we use COHSEX in this tutorial). + +.. code-block:: bash + + run['HXC_Potential'] = 'COHSEX' # IP, HARTREE, HARTREE-FOCK, COHSEX + +The variables for the collisions are very similar to a Bethe-Salpeter (BSE) run. First, we start calculating +the static dielectric function. It follows the calculation of the Kernel components for the +electron-hole states of interest. In addition, we have several cutoffs +to be set, in a similar way than in the case of the BSE. + +.. code-block:: bash + + run['NGsBlkXs'] = [100,'mHa'] # Cut-off of the dielectric function + run['BndsRnXs' ] = [1,30] # Bands of the dielectric function + run['COLLBands'] = [2,7] # States participating in the dynamics. + run['HARRLvcs'] = [5,'Ha'] # Hartree term: Equivalent to BSENGexx in the BSE run-level + run['EXXRLvcs'] = [100,'mHa'] # Forck term: Equivalent to BSENGBlk in the BSE run-level + run['CORRLvcs'] = [100,'mHa'] # Correlation term: Not appearing in BSE. + +In general, we use the converged parameters of the BSE to set the +variables of the collisions run. For parallel runs (see section for parallel advices) a common +recipe is to parallelize only in k points. + +**2. Time-dependent with a delta pulse.** + +.. code-block:: bash + + yambo -q p + +The delta pulse real time simulation is the equivalent to the Bethe-Salpeter equation in the time domain (if we +use the COHSEX potential). We have to set the propagation variables: (i) time interval, (ii) duration of the +simulation, and (iii) integrator. We have also to set the intensity of the delta pulse. + +.. code-block:: bash + + run['GfnQP_Wv'] = [0.10,0.00,0.00] # Constant damping valence + run['GfnQP_Wc'] = [0.10,0.00,0.00] # Constant damping conduction + + run['RTstep'] = [ 100 ,'as'] # Interval + run['NETime'] = [ 300 ,'fs'] # Duration + run['Integrator'] = "RK2 RWA" # Runge-Kutta propagation + + run['Field1_kind'] = "DELTA" # Type of pulse + run['Field1_Int'] = [ 100, 'kWLm2'] # Intensity pulse + + run['IOtime'] = [ [0.050, 0.050, 0.100], 'fs' ] + +The ``IOtime`` intervals specify the time interval to write (i) carriers, (ii) green's functions and (iii) output. In general, +we can set high values to avoid frequent IO and hence slow simulations. Only in the case where we need the +data to calculate the Fourier Transform (as in the case of the delta pulse, we set this variable to lower values). The constant +dampings ``GfnQP_Wv`` and ``GfnQP_Wc`` are dephasing constants, responsible of the decaying of the polarization. They are +the finite-time equivalent to the finite broadening of the Bethe-Salpeter solver (``BDmRange``). + +A mandatory test to check if yambo_rt is running properly is to confront the BSE spectra with the obtained using yambo_rt (use the +script kbe-spectra.py). Observe how the KBE spectra is identical to the BSE spectra except for intensities bigger than ``1E5``. Beyond +this value we are not longer in the linear response regime. + +.. image:: figures/bse-kbe-intensity.png + :height: 400px + :width: 800 px + :align: center + +**3. Time-dependent with a gaussian pulse.** + +.. code-block:: bash + + yambo -q p + +The run-level is identical for that of the delta pulse. However, we have to set more variables related with the pulse kind. In order +to generate a sizable amount of carriers, the pulse should be centered at the excitonic peaks (obtained from the delta pulse spectra). +The damping parameter determines the duration of the pulse. We can also chose linear or circular polarization (see later +the section for circular polarization). Be aware of setting the duration of the simulation accordingly with the duration of the pulse. + +.. code-block:: bash + + run['Field1_kind'] = "QSSIN" + run['Field1_Damp'] = [ 50,'fs'] # Duration of the pulse + run['Field1_Freq'] = [[2.3,2.3],'eV'] # Excitation frequency + run['Field1_Int'] = [ 1, 'kWLm2'] # Intensity pulse + +In general, for any pulse create a population of carriers (electron-holes). One sign that simulation is running well is that the number +of electrons and holes is the same during all the simulation. Below we show the typical output for a simulation of a gaussian pulse, the number of +carriers increases until the intensity of the pulse becomes zero. + +.. image:: figures/qssin-pulse.png + :height: 400px + :width: 800 px + :align: center + + + +Besides the delta and gaussian pulse we can use others as the sin pulse. Below we have a brief summary of the three pulses, showing the +external field and the number of carriers. Observe than the sinusoidal pulse is active along all the simulation time, therefore we are always creating carriers. After certain time the number of electrons will exceed the charge acceptable in a simulation of linear response. The polarization follows the field. In the case of the delta pulse, we see a zero-intensity field and a constant number of carriers. Thus, the pulse is only active at the initial time and afterwards the polarization decays due to the the finite +lifetime given by ``GfnQP_Wv`` and ``GfnQP_Wc``. + +.. image:: figures/dyn-field-pulses.png + :height: 400px + :width: 800 px + :align: center + + +**4. Time-dependent with a gaussian pulse and dissipation** + +The Kadanoff-Baym equation implemented in yambo includes dissipation mechanisms such as (i) electron-phonon scattering, (ii) electron-electron +scattering and (iii) electron-photon scattering. In the following subsections we use a gaussian pulse with the parameters given above. + +**4.1 Electron-phonon interaction** + +.. code-block:: bash + + yambo -q p -s p + +In order to include electron-phonon dissipation, previously we need to create the electron-phonon matrix elements. We call the script +``gkkp_sii.py``. We can check + +.. code-block:: bash + + python gkkp_si.py + +This script runs QE to calculate the matrix elements and then ``ypp_ph`` to convert them to the ``yambo`` format. If everything is right +we find a folder call ``GKKP`` inside ``rt``. ``GKKP`` contains all the electron-phonon matrix elements in the +full Brillouin zone. The variables related to the dissipation are + +.. code-block:: bash + + run['LifeExtrapSteps'] = [ [1.0,1.0], 'fs' ] + run['BoseTemp'] = [ 0, 'K'] + run['ElPhModes'] = [ 1, 9] + run.arguments.append('LifeExtrapolation') # If commented: Lifetimes are constant + +The variable ``LifeExtrapSteps`` sets the extrapolation steps to calculate the electron-phonon lifetimes. If commented, lifetimes are assumed +constants. We can set the lattice temperature with ``BoseTemp`` and the number of modes entering in the simulation ``ElPhModes``. In order +to account of the temperature effects in a realistic ways the electron and hole damping ``GfnQP_Wv`` and ``GfnQP_Wc`` should be update for +each temperature run. In most semiconductors, they are proportional to the electronic density of states. The second element of the array +multiply the density of states by the given values. For instance, we could set: + +.. code-block:: bash + + run['GfnQP_Wv'] = [0.00,0.10,0.00] # Constant damping valence + run['GfnQP_Wc'] = [0.00,0.10,0.00] # Constant damping conduction + +Below we show the carrier dynamics simulation including the electron-phonon dissipation of electrons and holes. We have made the example for two different +temperatures. We only show the lifetimes of electrons and holes for 0 and 300 K. At each time step we show the mean value of the electron-phonon lifetime. We can observe +that increases for larger temperature (see the Electron-phonon tutorial). Moreover, when the systems tends to the final state the mean EP lifetimes reachs a constant value. + +.. image:: figures/lifetimes.png + :height: 400px + :width: 800 px + :align: center + +**4.2 Electron-electron interaction** + +.. code-block:: bash + + yambo -q p -s e + +The inclusion of the electron-electron scattering needs the calculation of the electron-electron collisions files. + +**5. Use of Double-Grid in carrier dynamics simulation** + +The convergence of the results with the k-grid is a delicate issue in carrier dynamics simulations. In order to mitigate the +simulation time we can use a double-grid. In our example we create the double-grid in three steps. + +(i) We run a non-self-consistent simulation for a larger grid (``4x4x4`` in the silicon example). We find the results in the folder **nscf-dg**. + +(ii) We break the symmetries accordingly with our polarization field using the scripts. We indicate the output folder **rt-dg**, the prefix **si** and the polarization **100**. + +.. code-block:: bash + + python break-symm.py -i nscf-dg -o rt-dg -p si -s 100 + +(iii) We have created the script `map-symm.py` to map the coarse grid in the fine grid. + +.. code-block:: bash + + python map-symm.py -i rt-dg -o rt dg-4x4x4 + +The folder **dg-4x4x4** is inside the **rt** folder. We will find a netCDF file ``ndb.Double_Grid``. In order to tell yambo to read the Double-grid we +have to indicate the folder name inside the ``-J`` option. In our example + +.. code-block:: bash + + yambo_rt -F 04_PUMP -J 'qssin,col-hxc,dg-4x4x4' + +We can activate the double-grid in the python script `rt_si.py` by selecting: + +.. code-block:: bash + + job['DG'] = (True,'dg-4x4x4') + +We can also check if yambo is reading correctly the double-grid in the report file. We have to find the lines: + +.. code-block:: bash + + [02.05] Double K-grid + ===================== + + K-points : 103 + Bands : 8 + +Electron-Phonon interaction (Si) +--------------------------------- +**by A. Molina Sánchez** + +**1. Ground State and non-self consistent calculation** + +Electron-phonon interaction calculations requires to obtain electronic states, phonon states and the +interaciton between them. An extended study can be found in the `Thesis of Elena Cannuccia +`_. + + +Go to the ``tutorial`` folder and run the ground state calculation using the ``gs_si.py`` file: + +.. code-block:: bash + + python gs_si.py + +The script will run a relaxation of the structure, read the optimized cell parameter and create a new input file that is used +to run a self-consistent (scf) cycle and a non self-consistent (nscf) cycle using the charge density calculated on the previous run. + +The self-consistent data are used to obtain the derivative of the potential. The non-self-consistent data are used, together with the +potential derivative, for deriving the electron-phonon matrix elements. + +.. image:: figures/tutorial-el-ph_1.jpg + + +The script ``elph_pw_si.py`` calculates the electron-phonon matrix elements. It follows the indications of the flowchart, using +the scf and nscf data. All the files used by QE are stored in the directory ``work``. Finally, it transform the files from +the QE format to the netCDF format used by yambo. It creates the folder ``elphon``. + + +**2. Electron-phonon calculations** + + +The second step requires the script ``elph_qp_si.py``. If the electron-phonon matrix elements have been successfully created and +stored in ``elphon/SAVE`` we are ready to calculate the electron-phonon correction of the eigenvalues at several temperatures, +or to examine the spectral function of each quasi-particle state. A detailed tutorial of the capabilities of the module electron-phonon +of yambo is also available in the `yambo electron-phonon tutorial `_. + +If we run: + +.. code-block:: bash + + python elph_qp_si.py -r + +Yambo will calculate the quasi-particle correction and the spectral functions for the top of the valence band and the +bottom of the conduction band (states 4 and 5). In order to plot the results we type: + +.. code-block:: bash + + python elph_qp_si.py -p + +The QP correction due to the electron-phonon interaction are usually much smaller than those obtained with the GW approximation. + +.. image:: figures/elph-qp-correction.png + +We can also plot the spectral function for a given state (n,k), i. e., the imaginary part of the Green's function. This is a useful check of +the validity of the QP approximation. A well-defined QP state will show a single-peak spectral function (or a clearly predominant one). A recent +application in single-layer MoS2 is available here. + +.. image:: figures/elph-sf.png + +We can play with more options by selecting the appropiate variables from the script ``elph_qp_si.py``. For instance we can: (i) select only +the Fan or Debye-Waller term, (ii) calculation on the on-mass-shell approximation, (iii) print the Eliashberg functions, etc. diff --git a/docs/source/index.rst b/docs/source/index.rst index d6ce976a..cd6556d7 100644 --- a/docs/source/index.rst +++ b/docs/source/index.rst @@ -16,7 +16,6 @@ yambopy documentation qepy yambopy scheduler - flows tutorial autodoc dbs diff --git a/docs/source/tutorial.rst b/docs/source/tutorial.rst index 5c097eac..e19f7e48 100644 --- a/docs/source/tutorial.rst +++ b/docs/source/tutorial.rst @@ -700,327 +700,3 @@ This will execute the following code: You should obtain a plot like this: .. image:: figures/bse_bn.png - -Real Time Simulations (Si) ---------------------------- -**by A. Molina Sánchez** - -We start with the calculation of the ground state properties using the script -``gs_si.py`` in the ``tutorials/si`` folder. -We will create self-consistent data (folder ``scf``) and a non-self consistent -data (folder ``nscf``). All the real-time calculations are realized -inside the folder ``rt``. - -In order to perform real-time simulations we need to perform some preliminary steps: - - - Creating the files containing the electron-phonon matrix elements: We use - quantum espresso ('ph.x'). The grid used for obtaining the eletron-phonon - matrix elements must be the same than for the real-time simulations. - See in the `yambo website `_ more information about the methodology. - -.. code-block:: bash - - python gkkp_si.py - -The script will create a folder ``GKKP`` inside ``rt``. ``GKKP`` contains all the electron-phonon matrix elements in the -full Brillouin zone. - - - Breaking symmetries. The action of an external field breaks the symmetry of - the system. We need to break the symmetries according with the direction of - the polarization of the incident light. When we run for first time: - -.. code-block:: bash - - python rt_si.py - -``yambopy`` check if the ``SAVE`` exists inside ``rt``. If not, it breaks the symmetries. We can select linear or circular -polarized light. The light polarization must be the same along all the calculations. Here we select a field along x-axis: - -.. code-block:: bash - - ypp['Efield1'] = [ 1, 0, 0] # Field in the X-direction - -The circular polarized field must be set as follows: - -.. code-block:: bash - - ypp['Efield1'] = [ 1, 0, 0] # Circular polarization - ypp['Efield2'] = [ 0, 1, 0] - -If everything is OK we have to find inside ``rt`` the folder ``SAVE`` and ``GKKP``. Now we can start the -real-time simulations. We discuss the following run levels. - -**1. Collisions.** - -.. code-block:: bash - - yambo -r -e -v c -V all - -Calculation of the collisions files. This step is mandatory to run any real-time simulation. We calculate the -matrix elements related with the electronic correlation (see -Ref. `PRB 84, 245110 (2011) `_). We have -several choices for the potential approximation (we use COHSEX in this tutorial). - -.. code-block:: bash - - run['HXC_Potential'] = 'COHSEX' # IP, HARTREE, HARTREE-FOCK, COHSEX - -The variables for the collisions are very similar to a Bethe-Salpeter (BSE) run. First, we start calculating -the static dielectric function. It follows the calculation of the Kernel components for the -electron-hole states of interest. In addition, we have several cutoffs -to be set, in a similar way than in the case of the BSE. - -.. code-block:: bash - - run['NGsBlkXs'] = [100,'mHa'] # Cut-off of the dielectric function - run['BndsRnXs' ] = [1,30] # Bands of the dielectric function - run['COLLBands'] = [2,7] # States participating in the dynamics. - run['HARRLvcs'] = [5,'Ha'] # Hartree term: Equivalent to BSENGexx in the BSE run-level - run['EXXRLvcs'] = [100,'mHa'] # Forck term: Equivalent to BSENGBlk in the BSE run-level - run['CORRLvcs'] = [100,'mHa'] # Correlation term: Not appearing in BSE. - -In general, we use the converged parameters of the BSE to set the -variables of the collisions run. For parallel runs (see section for parallel advices) a common -recipe is to parallelize only in k points. - -**2. Time-dependent with a delta pulse.** - -.. code-block:: bash - - yambo -q p - -The delta pulse real time simulation is the equivalent to the Bethe-Salpeter equation in the time domain (if we -use the COHSEX potential). We have to set the propagation variables: (i) time interval, (ii) duration of the -simulation, and (iii) integrator. We have also to set the intensity of the delta pulse. - -.. code-block:: bash - - run['GfnQP_Wv'] = [0.10,0.00,0.00] # Constant damping valence - run['GfnQP_Wc'] = [0.10,0.00,0.00] # Constant damping conduction - - run['RTstep'] = [ 100 ,'as'] # Interval - run['NETime'] = [ 300 ,'fs'] # Duration - run['Integrator'] = "RK2 RWA" # Runge-Kutta propagation - - run['Field1_kind'] = "DELTA" # Type of pulse - run['Field1_Int'] = [ 100, 'kWLm2'] # Intensity pulse - - run['IOtime'] = [ [0.050, 0.050, 0.100], 'fs' ] - -The ``IOtime`` intervals specify the time interval to write (i) carriers, (ii) green's functions and (iii) output. In general, -we can set high values to avoid frequent IO and hence slow simulations. Only in the case where we need the -data to calculate the Fourier Transform (as in the case of the delta pulse, we set this variable to lower values). The constant -dampings ``GfnQP_Wv`` and ``GfnQP_Wc`` are dephasing constants, responsible of the decaying of the polarization. They are -the finite-time equivalent to the finite broadening of the Bethe-Salpeter solver (``BDmRange``). - -A mandatory test to check if yambo_rt is running properly is to confront the BSE spectra with the obtained using yambo_rt (use the -script kbe-spectra.py). Observe how the KBE spectra is identical to the BSE spectra except for intensities bigger than ``1E5``. Beyond -this value we are not longer in the linear response regime. - -.. image:: figures/bse-kbe-intensity.png - :height: 400px - :width: 800 px - :align: center - -**3. Time-dependent with a gaussian pulse.** - -.. code-block:: bash - - yambo -q p - -The run-level is identical for that of the delta pulse. However, we have to set more variables related with the pulse kind. In order -to generate a sizable amount of carriers, the pulse should be centered at the excitonic peaks (obtained from the delta pulse spectra). -The damping parameter determines the duration of the pulse. We can also chose linear or circular polarization (see later -the section for circular polarization). Be aware of setting the duration of the simulation accordingly with the duration of the pulse. - -.. code-block:: bash - - run['Field1_kind'] = "QSSIN" - run['Field1_Damp'] = [ 50,'fs'] # Duration of the pulse - run['Field1_Freq'] = [[2.3,2.3],'eV'] # Excitation frequency - run['Field1_Int'] = [ 1, 'kWLm2'] # Intensity pulse - -In general, for any pulse create a population of carriers (electron-holes). One sign that simulation is running well is that the number -of electrons and holes is the same during all the simulation. Below we show the typical output for a simulation of a gaussian pulse, the number of -carriers increases until the intensity of the pulse becomes zero. - -.. image:: figures/qssin-pulse.png - :height: 400px - :width: 800 px - :align: center - - - -Besides the delta and gaussian pulse we can use others as the sin pulse. Below we have a brief summary of the three pulses, showing the -external field and the number of carriers. Observe than the sinusoidal pulse is active along all the simulation time, therefore we are always creating carriers. After certain time the number of electrons will exceed the charge acceptable in a simulation of linear response. The polarization follows the field. In the case of the delta pulse, we see a zero-intensity field and a constant number of carriers. Thus, the pulse is only active at the initial time and afterwards the polarization decays due to the the finite -lifetime given by ``GfnQP_Wv`` and ``GfnQP_Wc``. - -.. image:: figures/dyn-field-pulses.png - :height: 400px - :width: 800 px - :align: center - - -**4. Time-dependent with a gaussian pulse and dissipation** - -The Kadanoff-Baym equation implemented in yambo includes dissipation mechanisms such as (i) electron-phonon scattering, (ii) electron-electron -scattering and (iii) electron-photon scattering. In the following subsections we use a gaussian pulse with the parameters given above. - -**4.1 Electron-phonon interaction** - -.. code-block:: bash - - yambo -q p -s p - -In order to include electron-phonon dissipation, previously we need to create the electron-phonon matrix elements. We call the script -``gkkp_sii.py``. We can check - -.. code-block:: bash - - python gkkp_si.py - -This script runs QE to calculate the matrix elements and then ``ypp_ph`` to convert them to the ``yambo`` format. If everything is right -we find a folder call ``GKKP`` inside ``rt``. ``GKKP`` contains all the electron-phonon matrix elements in the -full Brillouin zone. The variables related to the dissipation are - -.. code-block:: bash - - run['LifeExtrapSteps'] = [ [1.0,1.0], 'fs' ] - run['BoseTemp'] = [ 0, 'K'] - run['ElPhModes'] = [ 1, 9] - run.arguments.append('LifeExtrapolation') # If commented: Lifetimes are constant - -The variable ``LifeExtrapSteps`` sets the extrapolation steps to calculate the electron-phonon lifetimes. If commented, lifetimes are assumed -constants. We can set the lattice temperature with ``BoseTemp`` and the number of modes entering in the simulation ``ElPhModes``. In order -to account of the temperature effects in a realistic ways the electron and hole damping ``GfnQP_Wv`` and ``GfnQP_Wc`` should be update for -each temperature run. In most semiconductors, they are proportional to the electronic density of states. The second element of the array -multiply the density of states by the given values. For instance, we could set: - -.. code-block:: bash - - run['GfnQP_Wv'] = [0.00,0.10,0.00] # Constant damping valence - run['GfnQP_Wc'] = [0.00,0.10,0.00] # Constant damping conduction - -Below we show the carrier dynamics simulation including the electron-phonon dissipation of electrons and holes. We have made the example for two different -temperatures. We only show the lifetimes of electrons and holes for 0 and 300 K. At each time step we show the mean value of the electron-phonon lifetime. We can observe -that increases for larger temperature (see the Electron-phonon tutorial). Moreover, when the systems tends to the final state the mean EP lifetimes reachs a constant value. - -.. image:: figures/lifetimes.png - :height: 400px - :width: 800 px - :align: center - -**4.2 Electron-electron interaction** - -.. code-block:: bash - - yambo -q p -s e - -The inclusion of the electron-electron scattering needs the calculation of the electron-electron collisions files. - -**5. Use of Double-Grid in carrier dynamics simulation** - -The convergence of the results with the k-grid is a delicate issue in carrier dynamics simulations. In order to mitigate the -simulation time we can use a double-grid. In our example we create the double-grid in three steps. - -(i) We run a non-self-consistent simulation for a larger grid (``4x4x4`` in the silicon example). We find the results in the folder **nscf-dg**. - -(ii) We break the symmetries accordingly with our polarization field using the scripts. We indicate the output folder **rt-dg**, the prefix **si** and the polarization **100**. - -.. code-block:: bash - - python break-symm.py -i nscf-dg -o rt-dg -p si -s 100 - -(iii) We have created the script `map-symm.py` to map the coarse grid in the fine grid. - -.. code-block:: bash - - python map-symm.py -i rt-dg -o rt dg-4x4x4 - -The folder **dg-4x4x4** is inside the **rt** folder. We will find a netCDF file ``ndb.Double_Grid``. In order to tell yambo to read the Double-grid we -have to indicate the folder name inside the ``-J`` option. In our example - -.. code-block:: bash - - yambo_rt -F 04_PUMP -J 'qssin,col-hxc,dg-4x4x4' - -We can activate the double-grid in the python script `rt_si.py` by selecting: - -.. code-block:: bash - - job['DG'] = (True,'dg-4x4x4') - -We can also check if yambo is reading correctly the double-grid in the report file. We have to find the lines: - -.. code-block:: bash - - [02.05] Double K-grid - ===================== - - K-points : 103 - Bands : 8 - -Electron-Phonon interaction (Si) ---------------------------------- -**by A. Molina Sánchez** - -**1. Ground State and non-self consistent calculation** - -Electron-phonon interaction calculations requires to obtain electronic states, phonon states and the -interaciton between them. An extended study can be found in the `Thesis of Elena Cannuccia -`_. - - -Go to the ``tutorial`` folder and run the ground state calculation using the ``gs_si.py`` file: - -.. code-block:: bash - - python gs_si.py - -The script will run a relaxation of the structure, read the optimized cell parameter and create a new input file that is used -to run a self-consistent (scf) cycle and a non self-consistent (nscf) cycle using the charge density calculated on the previous run. - -The self-consistent data are used to obtain the derivative of the potential. The non-self-consistent data are used, together with the -potential derivative, for deriving the electron-phonon matrix elements. - -.. image:: figures/tutorial-el-ph_1.jpg - - -The script ``elph_pw_si.py`` calculates the electron-phonon matrix elements. It follows the indications of the flowchart, using -the scf and nscf data. All the files used by QE are stored in the directory ``work``. Finally, it transform the files from -the QE format to the netCDF format used by yambo. It creates the folder ``elphon``. - - -**2. Electron-phonon calculations** - - -The second step requires the script ``elph_qp_si.py``. If the electron-phonon matrix elements have been successfully created and -stored in ``elphon/SAVE`` we are ready to calculate the electron-phonon correction of the eigenvalues at several temperatures, -or to examine the spectral function of each quasi-particle state. A detailed tutorial of the capabilities of the module electron-phonon -of yambo is also available in the `yambo electron-phonon tutorial `_. - -If we run: - -.. code-block:: bash - - python elph_qp_si.py -r - -Yambo will calculate the quasi-particle correction and the spectral functions for the top of the valence band and the -bottom of the conduction band (states 4 and 5). In order to plot the results we type: - -.. code-block:: bash - - python elph_qp_si.py -p - -The QP correction due to the electron-phonon interaction are usually much smaller than those obtained with the GW approximation. - -.. image:: figures/elph-qp-correction.png - -We can also plot the spectral function for a given state (n,k), i. e., the imaginary part of the Green's function. This is a useful check of -the validity of the QP approximation. A well-defined QP state will show a single-peak spectral function (or a clearly predominant one). A recent -application in single-layer MoS2 is available here. - -.. image:: figures/elph-sf.png - -We can play with more options by selecting the appropiate variables from the script ``elph_qp_si.py``. For instance we can: (i) select only -the Fan or Debye-Waller term, (ii) calculation on the on-mass-shell approximation, (iii) print the Eliashberg functions, etc. diff --git a/docs/source/yambopy.rst b/docs/source/yambopy.rst index 6d0da5ed..822a55d5 100644 --- a/docs/source/yambopy.rst +++ b/docs/source/yambopy.rst @@ -2,7 +2,7 @@ yambopy ========== Only the `yambo` run levels are hardcoded in `yambopy`. This means that any new -variable in `yambo` can me immediately used from `yambopy` without needing to +variable in `yambo` can be immediately used from `yambopy` without needing to add new variables to the `yambopy` python code. YamboIn @@ -18,7 +18,7 @@ The class can be initialized in two ways: from yambopy import YamboIn - yi = YamboIn('-b -o b -k sex -y d',folder='tutorial') + yi = YamboIn.from_runlevel('-b -o b -k sex -y d',folder='tutorial') #set some variables yi['FFTGvecs'] = [15,'Ry'] From e2bc36945705d792c63434986758a0d5be92f06f Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Tue, 14 Jan 2020 15:11:17 +0000 Subject: [PATCH 095/497] fixing script bn --- tutorial/bn/gs_bn.py | 11 ++++++++--- 1 file changed, 8 insertions(+), 3 deletions(-) diff --git a/tutorial/bn/gs_bn.py b/tutorial/bn/gs_bn.py index 80495faa..bfad2e7e 100644 --- a/tutorial/bn/gs_bn.py +++ b/tutorial/bn/gs_bn.py @@ -20,10 +20,10 @@ prefix = 'bn' npoints = 10 -p = Path([ [[0.0, 0.0, 0.0],'G'], +p = Path([ [[0.0, 0.0, 0.0],'$\Gamma$'], [[0.5, 0.0, 0.0],'M'], [[1./3,1./3,0.0],'K'], - [[0.0, 0.0, 0.0],'G']], [int(npoints*2),int(npoints),int(sqrt(5)*npoints)]) + [[0.0, 0.0, 0.0],'$\Gamma$']], [int(npoints*2),int(npoints),int(sqrt(5)*npoints)]) # scheduler scheduler = Scheduler.factory @@ -159,7 +159,7 @@ def run_projection(show=True): n_atom = range(16) b_atom = range(16,32) ax = plt.subplot(1,1,1) - cax = projection.plot_eigen(ax,path=p,selected_orbitals=b_atom,selected_orbitals_2=n_atom,size=40,cmap='bwr') + cax = projection.plot_eigen(ax,path=p,selected_orbitals=b_atom,selected_orbitals_2=n_atom,size=40,cmap='seismic') plt.colorbar(cax) if show: plt.show() @@ -181,6 +181,7 @@ def run_bands(nthreads=1): parser.add_argument('-n' ,'--nscf', action="store_true", help='Non-self consistent calculation') parser.add_argument('-n2','--nscf_double', action="store_true", help='Non-self consistent calculation for the double grid') parser.add_argument('-b' ,'--bands', action="store_true", help='Calculate band-structure') + parser.add_argument('-l' ,'--plot', action="store_true", help='Plot band-structure') parser.add_argument('-o' ,'--orbitals', action="store_true", help='Plot atomic orbital projected band-structure') parser.add_argument('-p' ,'--phonon', action="store_true", help='Phonon calculation') parser.add_argument('-d' ,'--dispersion', action="store_true", help='Phonon dispersion') @@ -272,3 +273,7 @@ def run_bands(nthreads=1): if args.orbitals: run_projection() + + if args.plot: + run_plot() + From 966001cf6ff485996e0f3fbf70fa5361cadc3195 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Wed, 15 Jan 2020 16:01:01 +0000 Subject: [PATCH 096/497] small fixes --- tutorial/bn/gs_bn.py | 9 +++++---- tutorial/bn/gw_conv_bn.py | 9 +++++---- 2 files changed, 10 insertions(+), 8 deletions(-) diff --git a/tutorial/bn/gs_bn.py b/tutorial/bn/gs_bn.py index bfad2e7e..44684f56 100644 --- a/tutorial/bn/gs_bn.py +++ b/tutorial/bn/gs_bn.py @@ -9,7 +9,8 @@ from schedulerpy import * from math import sqrt -kpoints = [6,6,1] +kpoints = [6,6,1] +kpoints_nscf = [6,6,1] kpoints_double = [24,24,1] qpoints = [3,3,1] layer_separation = 12 @@ -65,7 +66,7 @@ def relax(): qe.write('relax/%s.relax'%prefix) #scf -def scf(folder='scf'): +def scf(kpoints,folder='scf'): if not os.path.isdir(folder): os.mkdir(folder) qe = get_inputfile() @@ -81,7 +82,7 @@ def nscf(kpoints,folder='nscf'): qe.control['calculation'] = "'nscf'" qe.electrons['diago_full_acc'] = ".true." qe.electrons['conv_thr'] = 1e-8 - qe.system['nbnd'] = 60 + qe.system['nbnd'] = 70 qe.system['force_symmorphic'] = ".true." qe.kpoints = kpoints qe.write('%s/%s.nscf'%(folder,prefix)) @@ -195,7 +196,7 @@ def run_bands(nthreads=1): # create input files and folders relax() - scf() + scf(kpoints,folder='scf') nscf(kpoints) nscf(kpoints_double, folder='nscf_double') bands() diff --git a/tutorial/bn/gw_conv_bn.py b/tutorial/bn/gw_conv_bn.py index 9ce92cb7..157e9b5a 100644 --- a/tutorial/bn/gw_conv_bn.py +++ b/tutorial/bn/gw_conv_bn.py @@ -49,16 +49,17 @@ def gw_convergence(): y = YamboIn.from_runlevel('%s -p p -g n -V all'%yambo,folder='gw_conv') k_f = y['QPkrange'][0][1] # Read the last k-point in the uniform k-grid k_i = y['QPkrange'][0][0] # Read the first k-point in the uniform k-grid + print('The K-point is at the k-index %d' % k_f) y['BndsRnXp'] = [[1,10],''] # Screening. Number of bands y['NGsBlkXp'] = [0,'Ry'] # Cutoff Screening y['GbndRnge'] = [[1,10],''] # Self-energy. Number of bands y['QPkrange'] = [ [k_f,k_f,4,5], '' ] - conv = { 'EXXRLvcs': [[10,10,20,40,60,80,100,150],'Ry'], - 'NGsBlkXp': [[0,0,1,2,3], 'Ry'], - 'BndsRnXp': [[[1,10],[1,10],[1,15],[1,20],[1,30]],''] , - 'GbndRnge': [[[1,10],[1,10],[1,15],[1,20],[1,30]],''] } + conv = { 'EXXRLvcs': [[10,10,20,30,40,50,60,70,80,90,100],'Ry'], + 'NGsBlkXp': [[0,0,1,2,3,4,5,6,7,8], 'Ry'], + 'BndsRnXp': [[[1,10],[1,10],[1,20],[1,30],[1,40],[1,50],[1,60],[1,70]],''] , + 'GbndRnge': [[[1,10],[1,10],[1,20],[1,30],[1,40],[1,50],[1,60],[1,70]],''] } def run(filename): """ Function to be called by the optimize function """ From 48b55c6918bac3d05d013526ba3d3846362368a3 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Thu, 16 Jan 2020 16:38:47 +0000 Subject: [PATCH 097/497] clean up GW tutorials BN --- tutorial/bn/gs_bn.py | 2 +- tutorial/bn/gw_bn.py | 6 ++--- tutorial/bn/gw_conv_bn.py | 49 +++++++++++---------------------------- tutorial/bn/plot-qp.py | 8 +++---- 4 files changed, 22 insertions(+), 43 deletions(-) diff --git a/tutorial/bn/gs_bn.py b/tutorial/bn/gs_bn.py index 44684f56..c449d362 100644 --- a/tutorial/bn/gs_bn.py +++ b/tutorial/bn/gs_bn.py @@ -197,7 +197,7 @@ def run_bands(nthreads=1): # create input files and folders relax() scf(kpoints,folder='scf') - nscf(kpoints) + nscf(kpoints_nscf) nscf(kpoints_double, folder='nscf_double') bands() phonon(kpoints,qpoints) diff --git a/tutorial/bn/gw_bn.py b/tutorial/bn/gw_bn.py index 4257e39b..c809f506 100644 --- a/tutorial/bn/gw_bn.py +++ b/tutorial/bn/gw_bn.py @@ -36,11 +36,11 @@ #create the yambo input file y = YamboIn.from_runlevel('%s -p p -g n -V all'%yambo,folder='gw') -y['FFTGvecs'] = [30,'Ry'] -y['EXXRLvcs'] = [80,'Ry'] # Self-energy. Exchange -y['BndsRnXp'] = [1,30] # Screening. Number of bands +y['EXXRLvcs'] = [60,'Ry'] # Self-energy. Exchange +y['BndsRnXp'] = [1,40] # Screening. Number of bands y['NGsBlkXp'] = [3,'Ry'] # Cutoff Screening y['GbndRnge'] = [1,30] # Self-energy. Number of bands + #read values from QPkrange values, units = y['QPkrange'] kpoint_start, kpoint_end, band_start, band_end = values diff --git a/tutorial/bn/gw_conv_bn.py b/tutorial/bn/gw_conv_bn.py index 157e9b5a..f61e9014 100644 --- a/tutorial/bn/gw_conv_bn.py +++ b/tutorial/bn/gw_conv_bn.py @@ -1,10 +1,7 @@ # -# -# Tutorial Yambo School. Lausanne, 24-28 April 2017 # Convergence GW on hexagonal BN # Alejandro Molina-Sanchez & Henrique P. C. Miranda # -# from __future__ import print_function import sys from yambopy import * @@ -47,17 +44,17 @@ def gw_convergence(): shell.clean() y = YamboIn.from_runlevel('%s -p p -g n -V all'%yambo,folder='gw_conv') - k_f = y['QPkrange'][0][1] # Read the last k-point in the uniform k-grid k_i = y['QPkrange'][0][0] # Read the first k-point in the uniform k-grid + k_f = y['QPkrange'][0][1] # Read the last k-point in the uniform k-grid print('The K-point is at the k-index %d' % k_f) y['BndsRnXp'] = [[1,10],''] # Screening. Number of bands y['NGsBlkXp'] = [0,'Ry'] # Cutoff Screening y['GbndRnge'] = [[1,10],''] # Self-energy. Number of bands - y['QPkrange'] = [ [k_f,k_f,4,5], '' ] + y['QPkrange'] = [ [k_i,k_f,4,5], '' ] conv = { 'EXXRLvcs': [[10,10,20,30,40,50,60,70,80,90,100],'Ry'], - 'NGsBlkXp': [[0,0,1,2,3,4,5,6,7,8], 'Ry'], + 'NGsBlkXp': [[0,0,1,2,3,4,5,6,7,8,9,10,11,12], 'Ry'], 'BndsRnXp': [[[1,10],[1,10],[1,20],[1,30],[1,40],[1,50],[1,60],[1,70]],''] , 'GbndRnge': [[[1,10],[1,10],[1,20],[1,30],[1,40],[1,50],[1,60],[1,70]],''] } @@ -98,10 +95,10 @@ def xi(): print ("Running COHSEX in folder 'gw-xi/coh'") cohsex = YamboIn.from_runlevel('%s -p c -g n -V all'%yambo,folder='gw-xi') - cohsex['EXXRLvcs'] = [80,'Ry'] # Self-energy. Exchange - cohsex['BndsRnXs'] = [1,25] # Screening. Number of bands + cohsex['EXXRLvcs'] = [60,'Ry'] # Self-energy. Exchange + cohsex['BndsRnXs'] = [1,40] # Screening. Number of bands cohsex['NGsBlkXs'] = [3,'Ry'] # Cutoff Screening - cohsex['GbndRnge'] = [1,25] # Self-energy. Number of bands + cohsex['GbndRnge'] = [1,30] # Self-energy. Number of bands cohsex['QPkrange'][0][2:] = [2,6] cohsex.write('gw-xi/yambo_cohsex.in') shell = bash() @@ -113,10 +110,10 @@ def xi(): print ("Running COHSEX in folder 'gw-xi/pp'") ppa = YamboIn.from_runlevel('%s -p p -g n -V all'%yambo,folder='gw-xi') - ppa['EXXRLvcs'] = [80,'Ry'] # Self-energy. Exchange - ppa['BndsRnXp'] = [1,25] # Screening. Number of bands + ppa['EXXRLvcs'] = [60,'Ry'] # Self-energy. Exchange + ppa['BndsRnXp'] = [1,40] # Screening. Number of bands ppa['NGsBlkXp'] = [3,'Ry'] # Cutoff Screening - ppa['GbndRnge'] = [1,25] # Self-energy. Number of bands + ppa['GbndRnge'] = [1,30] # Self-energy. Number of bands ppa['QPkrange'][0][2:] = [2, 6] # QP range. All BZ ppa.write('gw-xi/yambo_ppa.in') shell = bash() @@ -126,21 +123,6 @@ def xi(): shell.run() shell.clean() - print ("Running Real Axis in folder 'gw-xi/ra'") - ra = YamboIn.from_runlevel('%s -d -g n -V all'%yambo,folder='gw-xi') - ra['EXXRLvcs'] = [80,'Ry'] # Self-energy. Exchange - ra['BndsRnXd'] = [1,25] # Screening. Number of bands - ra['NGsBlkXd'] = [3,'Ry'] # Cutoff Screening - ra['GbndRnge'] = [1,25] # Self-energy. Number of bands - ra['QPkrange'][0][2:] = [2, 6] # QP range. All BZ - ra.write('gw-xi/yambo_ra.in') - shell = bash() - shell.add_command('cd gw-xi') - shell.add_command('rm -f ra.json ra/o-ra*') #cleanup - shell.add_command('%s -F yambo_ra.in -J ra -C ra' % yambo) - shell.run() - shell.clean() - def plot_xi(): # Define path in reduced coordinates using Class Path @@ -155,19 +137,16 @@ def plot_xi(): # Read QP database y1 = YamboQPDB.from_db(filename='ndb.QP',folder='gw-xi/coh') y2 = YamboQPDB.from_db(filename='ndb.QP',folder='gw-xi/pp') - y3 = YamboQPDB.from_db(filename='ndb.QP',folder='gw-xi/ra') # 2. Plot of KS and QP eigenvalues NOT interpolated along the path ks_bs_1, qp_bs_1 = y1.get_bs_path(lat,path) ks_bs_2, qp_bs_2 = y2.get_bs_path(lat,path) - ks_bs_3, qp_bs_3 = y3.get_bs_path(lat,path) fig = plt.figure(figsize=(4,5)) ax = fig.add_axes( [ 0.20, 0.20, 0.70, 0.70 ]) - qp_bs_1.plot_ax(ax,legend=True,color_bands='r',label='QP-GW-COH') - qp_bs_2.plot_ax(ax,legend=True,color_bands='b',label='QP-GW-PP') - qp_bs_3.plot_ax(ax,legend=True,color_bands='g',label='QP-GW-RA') + qp_bs_1.plot_ax(ax,legend=True,color_bands='r',label='QP-GW-COHSEX') + qp_bs_2.plot_ax(ax,legend=True,color_bands='b',label='QP-GW-PPA') plt.show() @@ -183,10 +162,10 @@ def dyson_eq(): dyson = YamboIn.from_runlevel('%s -p p -g n -V all'%yambo,folder=folder_dyson) - dyson['EXXRLvcs'] = [80,'Ry'] # Self-energy. Exchange - dyson['BndsRnXp'] = [1,25] # Screening. Number of bands + dyson['EXXRLvcs'] = [60,'Ry'] # Self-energy. Exchange + dyson['BndsRnXp'] = [1,40] # Screening. Number of bands dyson['NGsBlkXp'] = [ 3,'Ry'] # Cutoff Screening - dyson['GbndRnge'] = [1,25] # Self-energy. Number of bands + dyson['GbndRnge'] = [1,30] # Self-energy. Number of bands dyson['QPkrange'][0][2:] = [2, 6] dyson['DysSolver'] = "n" diff --git a/tutorial/bn/plot-qp.py b/tutorial/bn/plot-qp.py index 4287d7c1..8a659b77 100644 --- a/tutorial/bn/plot-qp.py +++ b/tutorial/bn/plot-qp.py @@ -18,7 +18,7 @@ # Read Lattice information from SAVE lat = YamboSaveDB.from_db_file(folder='gw/SAVE',filename='ns.db1') # Read QP database -y = YamboQPDB.from_db(filename='ndb.QP',folder='gw/yambo') +ydb = YamboQPDB.from_db(filename='ndb.QP',folder='gw/yambo') # 1. Find scissor operator for valence and conduction bands @@ -29,12 +29,12 @@ ax.set_ylabel('$E_{GW}$') n_top_vb = 4 -y.plot_scissor_ax(ax,n_top_vb) +ydb.plot_scissor_ax(ax,n_top_vb) plt.show() # 2. Plot of KS and QP eigenvalues NOT interpolated along the path -ks_bs_0, qp_bs_0 = y.get_bs_path(lat,path) +ks_bs_0, qp_bs_0 = ydb.get_bs_path(lat,path) fig = plt.figure(figsize=(4,5)) ax = fig.add_axes( [ 0.20, 0.20, 0.70, 0.70 ]) @@ -46,7 +46,7 @@ # 3. Interpolation of KS and QP eigenvalues -ks_bs, qp_bs = y.interpolate(lat,path,what='QP+KS',lpratio=20) +ks_bs, qp_bs = ydb.interpolate(lat,path,what='QP+KS',lpratio=20) fig = plt.figure(figsize=(4,5)) ax = fig.add_axes( [ 0.20, 0.20, 0.70, 0.70 ]) From 0c183eff7a5f3c809d7fc9a81d20ab0e6f48db70 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Alejandro=20Molina-S=C3=A1nchez?= Date: Thu, 16 Jan 2020 16:43:24 +0000 Subject: [PATCH 098/497] Update tutorial.md --- tutorial/tutorial.md | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/tutorial/tutorial.md b/tutorial/tutorial.md index 874b9bb1..4e4e114d 100644 --- a/tutorial/tutorial.md +++ b/tutorial/tutorial.md @@ -8,10 +8,11 @@ The idea of yambopy is to call qe and yambo to generate the base input files, re Boron Nitride GW+BSE ============== -0. Calculate the Ground state properties of silicon using Quantum espresso (gs_bn.py) +0. Calculate the Ground state properties of boron nitride using Quantum espresso (gs_bn.py) - Relax unit cell - Self-consistent cycle - Non self-consistent cycle + - Band structure - Phonon dispersion (DFPT) 1. Generate the yambo databases automatically (included in the scripts) From 2a8fc7a03d514cdf81b9eb9c5b0e0fbed559fa5f Mon Sep 17 00:00:00 2001 From: CASESMA 2019 User Date: Mon, 20 Jan 2020 16:10:26 +0100 Subject: [PATCH 099/497] - Changes: some bug fixes and small modification in order for the tutorial to run smoothly on the quantum machine. - Additions: the bse_cutoff_bn.py tutorial now works. --- qepy/pwxml.py | 2 +- tutorial/bn/bse_bn.py | 10 +- tutorial/bn/bse_conv_bn.py | 18 +-- tutorial/bn/bse_cutoff.py | 216 ----------------------------------- tutorial/bn/gw_bse_bn.py | 4 +- tutorial/bn/gw_conv_bn.py | 2 +- tutorial/bn/ip_bn.py | 4 +- tutorial/bn/plot-bse-conv.py | 7 +- 8 files changed, 22 insertions(+), 241 deletions(-) delete mode 100644 tutorial/bn/bse_cutoff.py diff --git a/qepy/pwxml.py b/qepy/pwxml.py index 5a8cb9ea..cd84ac42 100644 --- a/qepy/pwxml.py +++ b/qepy/pwxml.py @@ -246,7 +246,7 @@ def read_datafile_schema(self,filename): self.fermi = float(self.datafile_xml.find("output/band_structure/highestOccupiedLevel").text) #get Bravais lattice - self.ibrav = self.datafile_xml.findall("output/atomic_structure").get('bravais_index') + self.ibrav = self.datafile_xml.find("output/atomic_structure").attrib['bravais_index'] return True diff --git a/tutorial/bn/bse_bn.py b/tutorial/bn/bse_bn.py index 714a0844..8ea7c674 100644 --- a/tutorial/bn/bse_bn.py +++ b/tutorial/bn/bse_bn.py @@ -56,8 +56,8 @@ def create_save(): if not os.path.isdir('database_double/SAVE'): print('preparing yambo double database') shell = bash() - shell.add_command('pushd nscf_double/%s.save; %s; %s'%(prefix,p2y,yambo)) - shell.add_command('popd') + shell.add_command('cd nscf_double/%s.save; %s; %s'%(prefix,p2y,yambo)) + shell.add_command('cd ../../') shell.add_command('mkdir -p database_double') shell.add_command('mv nscf_double/%s.save/SAVE database_double'%prefix) shell.run() @@ -100,11 +100,13 @@ def run(nthreads=1,cut=False): y['BSEBands'] = [3,6] y['BEnSteps'] = 500 y['BEnRange'] = [[0.0,10.0],'eV'] + """ if os.path.isfile('gw/yambo/ndb.QP'): y['KfnQPdb'] = 'E < ../gw/yambo/ndb.QP' #Include previously computed quasiparticle energies else: - y['KfnQP_E'] = [2.91355133,1.0,1.0] #some scissor shift - + """ + y['KfnQP_E'] = [2.91355133,1.0,1.0] #some scissor shift + y.arguments.append('WRbsWF') if nthreads > 1: diff --git a/tutorial/bn/bse_conv_bn.py b/tutorial/bn/bse_conv_bn.py index 204d7f26..0be8ef05 100644 --- a/tutorial/bn/bse_conv_bn.py +++ b/tutorial/bn/bse_conv_bn.py @@ -31,8 +31,8 @@ def create_save(): if not os.path.isdir('database'): print('preparing yambo database') shell = scheduler() - shell.add_command('pushd nscf/%s.save; %s; %s'%(prefix,p2y,yambo)) - shell.add_command('popd') + shell.add_command('cd nscf/%s.save; %s; %s'%(prefix,p2y,yambo)) + shell.add_command('cd ../../') shell.add_command('mkdir -p database') shell.add_command('mv nscf/%s.save/SAVE database'%prefix) shell.run() @@ -115,13 +115,7 @@ def analyse(): for path in paths: print( path ) #get the absorption spectra - a = YamboBSEAbsorptionSpectra(path,path=folder) - excitons = a.get_excitons(min_intensity=0.0005,max_energy=7,Degen_Step=0.01) - print( "nexcitons: %d"%len(excitons) ) - print( "excitons:" ) - print( excitons ) - a.get_wavefunctions(Degen_Step=0.01,repx=list(range(-1,2)),repy=list(range(-1,2)),repz=list(range(1))) - a.write_json(path) + a = YamboBSEAbsorptionSpectra(path) print( "To plot the data run:" ) print( "python bse_conv_bn.py -p -e" ) @@ -157,10 +151,10 @@ def plot(what): #parse options parser = argparse.ArgumentParser(description='Test the yambopy script.') parser.add_argument('-r', '--run', action="store_true", help='run BSE convergence calculation') - parser.add_argument('-a', '--analyse', action="store_true", help='plot the results') + parser.add_argument('-a', '--analyse', action="store_true", help='analyse results data') parser.add_argument('-p', '--plot', action="store_true", help='plot the results') - parser.add_argument('-e', '--epsilon', action="store_true", help='converge epsilon parameters') - parser.add_argument('-b', '--bse', action="store_true", help='converge bse parameters') + parser.add_argument('-e', '--epsilon', action="store_true", help='converge also epsilon parameters') + parser.add_argument('-b', '--bse', action="store_true", help='converge only bse parameters') parser.add_argument('-u', '--nohup', action="store_true", help='run the commands with nohup') parser.add_argument('-t', '--threads', default=1, type=int, help='number of threads to use') diff --git a/tutorial/bn/bse_cutoff.py b/tutorial/bn/bse_cutoff.py deleted file mode 100644 index 5986d3f4..00000000 --- a/tutorial/bn/bse_cutoff.py +++ /dev/null @@ -1,216 +0,0 @@ -from __future__ import print_function, division -# -# Author: Henrique Pereira Coutada Miranda -# Check the convergence of the coulomb cutoff for a BSE calculation using yambo -# -from yambopy import * -from qepy import * -from schedulerpy import * -from functools import partial -import multiprocessing -import argparse -import sys - -prefix = "bn" -yambo = "yambo" -p2y = 'p2y' -pw = 'pw.x' -layer_separations = [10,15,20,25,30,35,40] -scf_kpoints = [ 9, 9,1] -nscf_kpoints = [12,12,1] -nbands = 20 -ecutwf = 50 - -scheduler = Scheduler.factory - -# create the quantum espresso input file -def get_inputfile(): - """ Define a Quantum espresso input file for boron nitride - """ - qe = PwIn() - qe.atoms = [['N',[ 0.0, 0.0,0.5]], - ['B',[1./3,2./3,0.5]]] - qe.atypes = {'B': [10.811, "B.pbe-mt_fhi.UPF"], - 'N': [14.0067,"N.pbe-mt_fhi.UPF"]} - - qe.control['prefix'] = "'%s'"%prefix - qe.control['wf_collect'] = '.true.' - qe.control['pseudo_dir'] = "'../../../pseudos/'" - qe.system['celldm(1)'] = 4.7 - qe.system['celldm(3)'] = 14/qe.system['celldm(1)'] - qe.system['ecutwfc'] = ecutwf - qe.system['occupations'] = "'fixed'" - qe.system['nat'] = 2 - qe.system['ntyp'] = 2 - qe.system['ibrav'] = 4 - qe.kpoints = scf_kpoints - qe.electrons['conv_thr'] = 1e-10 - return qe - -#run the self consistent calculation -def scf(layer_separation,folder='scf'): - if not os.path.isdir(folder): - os.makedirs(folder) - qe = get_inputfile() - qe.system['celldm(3)'] = layer_separation/qe.system['celldm(1)'] - qe.control['calculation'] = "'scf'" - qe.write('%s/%s.scf'%(folder,prefix)) - -#run the non-self consistent calculation -def nscf(layer_separation,folder='nscf'): - if not os.path.isdir(folder): - os.makedirs(folder) - qe = get_inputfile() - qe.control['calculation'] = "'nscf'" - qe.electrons['diago_full_acc'] = ".true." - qe.electrons['conv_thr'] = 1e-8 - qe.system['nbnd'] = nbands - qe.system['force_symmorphic'] = ".true." - qe.system['celldm(3)'] = layer_separation/qe.system['celldm(1)'] - qe.kpoints = nscf_kpoints - qe.write('%s/%s.nscf'%(folder,prefix)) - -def database(shell,output_folder,nscf_folder='nscf'): - if not os.path.isdir('%s/SAVE'%output_folder): - print('preparing yambo database...') - shell.add_command('mkdir -p %s'%nscf_folder) - shell.add_command('pushd %s/%s.save; %s; %s'%(nscf_folder,prefix,p2y,yambo)) - shell.add_command('popd') - shell.add_command('mv %s/%s.save/SAVE %s'%(nscf_folder,prefix,output_folder)) - print('done!') - -def run_job(layer_separation,nthreads=1,work_folder='bse_cutoff',cut=False): - """ - Given a layer separation run the calculation - 1. scf calculation with QE - 2. nscf calculation - 3. BSE with yambo - """ - #check if the calculation exists - done_stamp = '%s/%d/done'%(work_folder,layer_separation) - print(done_stamp) - if os.path.isfile(done_stamp): - return - - print("layer separation: %d bohr cutoff:"%layer_separation, cut) - root_folder = "%s/%d"%(work_folder,layer_separation) - shell = scheduler() - if not os.path.isdir(root_folder): - shell.add_command( 'mkdir -p %s'%root_folder ) - - # 1. run the ground state calculation - print("scf cycle") - print("kpoints",scf_kpoints) - scf(layer_separation,folder="%s/scf"%root_folder) - shell.add_command("pushd %s/scf; mpirun -np %d %s < %s.scf > scf.log"%(root_folder,nthreads,pw,prefix)) - shell.add_command("popd") - - # 2. run the non self consistent calculation - print("nscf cycle") - print("kpoints",nscf_kpoints) - src ='%s/scf/%s.save'%(root_folder,prefix) - dst ='%s/nscf/%s.save'%(root_folder,prefix) - nscf(layer_separation,folder="%s/nscf"%root_folder) - - shell.add_command('cp -r %s %s'%(src,dst) ) - shell.add_command("pushd %s/nscf; mpirun -np %d %s < %s.nscf > nscf.log"%(root_folder,nthreads,pw,prefix)) - shell.add_command('popd') - - # generate the database - database(shell,'%s'%root_folder,nscf_folder="%s/nscf"%root_folder) - shell.run() - #wait for execution - - # 3. calculate the absorption spectra - y = YamboIn('mpirun -np %d yambo -r -b -o b -k sex -y d -V all'%nthreads,folder=root_folder) - - if cut: - y['CUTGeo'] = 'box z' - y['CUTBox'] = [0,0,layer_separation-2] - - y['RandQpts'] = 1000000 - y['RandGvec'] = [1,'Ry'] - - y['FFTGvecs'] = [20,'Ry'] - y['NGsBlkXs'] = [1,'Ry'] #local field effects - y['BndsRnXs'] = [1,nbands] #number of bands for static screening - - y['KfnQP_E'] = [2.91355133,1.0,1.0] #scissor operator - y['BSEBands'] = [4,5] #number of bands in BSE kernel - y['BEnRange'] = [[4.0,8.0],'eV'] #energy range to plot optical absorption - y['BEnSteps'] = 500 #energy steps in the range - y.write('%s/yambo_run.in'%root_folder) - - shell = scheduler() - shell.add_command('cd %s; %s -F yambo_run.in -J %d'%(root_folder,yambo,layer_separation)) - shell.add_command('touch done') - shell.run() - -def run(mpthreads=1,nthreads=1,work_folder='bse_cutoff',cut=True): - - if (mpthreads > 1): - p = multiprocessing.Pool(nthreads) - run = partial(run_job,nthreads=nthreads,work_folder=work_folder,cut=cut) - try: - #reversed list because of load imbalance - p.map(run, reversed(layer_separations)) - except KeyboardInterrupt: - print("Caught KeyboardInterrupt, terminating workers") - p.terminate() - p.join() - - else: - for layer_separation in layer_separations: - run_job(layer_separation,nthreads=nthreads,work_folder=work_folder,cut=cut) - -def plot(work_folder,filename,cut): - ax = plt.gca() - for layer_separation in layer_separations: - root_folder = "%s/%d"%(work_folder,layer_separation) - - #gather the results - pack_files_in_folder(root_folder) - - #plot the results - ya = YamboAnalyser(work_folder) - print(ya) - ax = ya.plot_bse('eps',ax=ax) - - if cut: title = "with coulomb cutoff" - else: title = "without coulomb cutoff" - - plt.title(title) - if filename is None: filename = "%s.pdf"%work_folder - plt.savefig(filename) - plt.show() - -if __name__ == "__main__": - - #parse options - parser = argparse.ArgumentParser(description='Convergence test of the colomb cutoff') - parser.add_argument('-r' ,'--run', action="store_true", help='Run the calculation') - parser.add_argument('-c' ,'--cut', action="store_true", help='Use coulomb cutoff') - parser.add_argument('-p' ,'--plot', action="store_true", help='Run the analysis') - parser.add_argument('-f' ,'--plotfile', help='name of the plot file', default=None) - parser.add_argument('-t' ,'--nthreads', help='threads for yambo', default=1, type=int) - parser.add_argument('-mp' ,'--mpthreads', help='theads using python multiprocessing module', default=1, type=int) - args = parser.parse_args() - print("yambo using %d threads"%args.nthreads) - print("multiprocessing using %d threads"%args.mpthreads) - - if len(sys.argv)==1: - parser.print_help() - sys.exit(1) - - cut = args.cut - - #choose work_folder - if cut: - work_folder = "bse_cutoff_cut" - else: - work_folder = "bse_cutoff" - - if args.run: - run(args.mpthreads,args.nthreads,work_folder,cut) - if args.plot: - plot(work_folder,args.plotfile,cut) diff --git a/tutorial/bn/gw_bse_bn.py b/tutorial/bn/gw_bse_bn.py index 1cc3f937..12b03f5c 100644 --- a/tutorial/bn/gw_bse_bn.py +++ b/tutorial/bn/gw_bse_bn.py @@ -23,8 +23,8 @@ def create_save(): if not os.path.isdir('database'): print('preparing yambo database') shell = scheduler() - shell.add_command('pushd nscf/%s.save; %s; %s'%(prefix,p2y,yambo)) - shell.add_command('popd') + shell.add_command('cd nscf/%s.save; %s; %s'%(prefix,p2y,yambo)) + shell.add_command('cd ../../') shell.add_command('mkdir -p database') shell.add_command('mv nscf/%s.save/SAVE database'%prefix) shell.run() diff --git a/tutorial/bn/gw_conv_bn.py b/tutorial/bn/gw_conv_bn.py index f61e9014..97d07475 100644 --- a/tutorial/bn/gw_conv_bn.py +++ b/tutorial/bn/gw_conv_bn.py @@ -216,7 +216,7 @@ def plot_dyson(): parser.add_argument('-c' ,'--convergence', action="store_true", help='Run convergence calculations') parser.add_argument('-p' ,'--plot', action="store_true", help='Pack into json files and plot the convergence results') parser.add_argument('-x' ,'--xi', action="store_true", help='GW calculations for several approximations of the Screenning') - parser.add_argument('-xp' ,'--xp', action="store_true", help='Plot GW results for COHSEX, PPA and RA') + parser.add_argument('-xp' ,'--xp', action="store_true", help='Plot GW results for COHSEX and PPA') parser.add_argument('-z' ,'--zeros', action="store_true", help='GW calculations for Newton and Secant Solver') parser.add_argument('-zp' ,'--zp', action="store_true", help='Plot GW results for Newton and Secant Solver') diff --git a/tutorial/bn/ip_bn.py b/tutorial/bn/ip_bn.py index 15dc493e..f99bf699 100644 --- a/tutorial/bn/ip_bn.py +++ b/tutorial/bn/ip_bn.py @@ -58,8 +58,8 @@ if not os.path.isdir('database_double/SAVE'): print('preparing yambo double database') shell = scheduler() - shell.add_command('pushd nscf_double/%s.save; %s; %s'%(prefix,p2y,yambo)) - shell.add_command('popd') + shell.add_command('cd nscf_double/%s.save; %s; %s'%(prefix,p2y,yambo)) + shell.add_command('cd ../../') shell.add_command('mkdir -p database_double') shell.add_command('mv nscf_double/%s.save/SAVE database_double'%prefix) shell.run() diff --git a/tutorial/bn/plot-bse-conv.py b/tutorial/bn/plot-bse-conv.py index 383c3a07..bf21bd8b 100644 --- a/tutorial/bn/plot-bse-conv.py +++ b/tutorial/bn/plot-bse-conv.py @@ -1,5 +1,6 @@ from yambopy import * import os +import glob # 1. pack files of convergence GW calculations # important: all calculations must finish @@ -15,11 +16,11 @@ ya.plot_bse(('eps_q1','BndsRnXs'),cols=(2,),png_file=True) -if os.path.isdir('bse_conv/BSENGBlk'): +if glob.glob('bse_conv/BSENGBlk*'): ya.plot_bse(('eps_q1','BSENGBlk'),cols=(2,),png_file=True) -if os.path.isdir('bse_conv/BSENGexx'): +if glob.glob('bse_conv/BSENGexx*'): ya.plot_bse(('eps_q1','BSENGexx'),cols=(2,),png_file=True) -if os.path.isdir('bse_conv/BSEEhEny'): +if glob.glob('bse_conv/BSEEhEny*'): ya.plot_bse(('eps_q1','BSEEhEny'),cols=(2,),png_file=True) From 8280f8489a6028e6fb2cb80c9cafe998a2144d3a Mon Sep 17 00:00:00 2001 From: CASESMA 2019 User Date: Tue, 21 Jan 2020 09:50:47 +0100 Subject: [PATCH 100/497] Added bse_cutoff_bn.py script --- tutorial/bn/bse_cutoff_bn.py | 216 +++++++++++++++++++++++++++++++++++ 1 file changed, 216 insertions(+) create mode 100644 tutorial/bn/bse_cutoff_bn.py diff --git a/tutorial/bn/bse_cutoff_bn.py b/tutorial/bn/bse_cutoff_bn.py new file mode 100644 index 00000000..6e433217 --- /dev/null +++ b/tutorial/bn/bse_cutoff_bn.py @@ -0,0 +1,216 @@ +from __future__ import print_function, division +# +# Author: Henrique Pereira Coutada Miranda +# Check the convergence of the coulomb cutoff for a BSE calculation using yambo +# +from yambopy import * +from qepy import * +from schedulerpy import * +from functools import partial +import matplotlib.pyplot as plt +import multiprocessing +import argparse +import sys + +prefix = "bn" +yambo = "yambo" +p2y = 'p2y' +pw = 'pw.x' +layer_separations = [10,15,20,25,30,35,40] +scf_kpoints = [ 9, 9,1] +nscf_kpoints = [12,12,1] +nbands = 20 +ecutwf = 50 + +scheduler = Scheduler.factory + +# create the quantum espresso input file +def get_inputfile(): + """ Define a Quantum espresso input file for boron nitride + """ + qe = PwIn() + qe.set_atoms([['N',[ 0.0, 0.0,0.5]], + ['B',[1./3,2./3,0.5]]]) + qe.atypes = {'B': [10.811, "B.pbe-mt_fhi.UPF"], + 'N': [14.0067,"N.pbe-mt_fhi.UPF"]} + + qe.control['prefix'] = "'%s'"%prefix + qe.control['wf_collect'] = '.true.' + qe.control['pseudo_dir'] = "'../../../pseudos/'" + qe.system['celldm(1)'] = 4.7 + qe.system['celldm(3)'] = 14/qe.system['celldm(1)'] + qe.system['ecutwfc'] = ecutwf + qe.system['occupations'] = "'fixed'" + qe.system['nat'] = 2 + qe.system['ntyp'] = 2 + qe.system['ibrav'] = 4 + qe.kpoints = scf_kpoints + qe.electrons['conv_thr'] = 1e-10 + return qe + +#run the self consistent calculation +def scf(layer_separation,folder='scf'): + if not os.path.isdir(folder): + os.makedirs(folder) + qe = get_inputfile() + qe.system['celldm(3)'] = layer_separation/qe.system['celldm(1)'] + qe.control['calculation'] = "'scf'" + qe.write('%s/%s.scf'%(folder,prefix)) + +#run the non-self consistent calculation +def nscf(layer_separation,folder='nscf'): + if not os.path.isdir(folder): + os.makedirs(folder) + qe = get_inputfile() + qe.control['calculation'] = "'nscf'" + qe.electrons['diago_full_acc'] = ".true." + qe.electrons['conv_thr'] = 1e-8 + qe.system['nbnd'] = nbands + qe.system['force_symmorphic'] = ".true." + qe.system['celldm(3)'] = layer_separation/qe.system['celldm(1)'] + qe.kpoints = nscf_kpoints + qe.write('%s/%s.nscf'%(folder,prefix)) + +def database(shell,output_folder,nscf_folder='nscf'): + if not os.path.isdir('%s/SAVE'%output_folder): + print('preparing yambo database...') + shell.add_command('mkdir -p %s'%nscf_folder) + shell.add_command('cd %s/%s.save; %s; %s; cd ../../../../'%(nscf_folder,prefix,p2y,yambo)) + shell.add_command('mv %s/%s.save/SAVE %s'%(nscf_folder,prefix,output_folder)) + print('done!') + +def run_job(layer_separation,nthreads=1,work_folder='bse_cutoff',cut=False): + """ + Given a layer separation run the calculation + 1. scf calculation with QE + 2. nscf calculation + 3. BSE with yambo + """ + #check if the calculation exists + done_stamp = '%s/%d/done'%(work_folder,layer_separation) + print(done_stamp) + if os.path.isfile(done_stamp): + return + + print("layer separation: %d bohr cutoff:"%layer_separation, cut) + root_folder = "%s/%d"%(work_folder,layer_separation) + shell = scheduler() + if not os.path.isdir(root_folder): + shell.add_command( 'mkdir -p %s'%root_folder ) + + # 1. run the ground state calculation + print("scf cycle") + print("kpoints",scf_kpoints) + scf(layer_separation,folder="%s/scf"%root_folder) + shell.add_command("cd %s/scf; mpirun -np %d %s < %s.scf > scf.log "%(root_folder,nthreads,pw,prefix)) + shell.add_command("cd ../../../") + + # 2. run the non self consistent calculation + print("nscf cycle") + print("kpoints",nscf_kpoints) + src ='%s/scf/%s.save'%(root_folder,prefix) + dst ='%s/nscf/%s.save'%(root_folder,prefix) + nscf(layer_separation,folder="%s/nscf"%root_folder) + + shell.add_command('cp -r %s %s'%(src,dst) ) + shell.add_command("cd %s/nscf; mpirun -np %d %s < %s.nscf > nscf.log"%(root_folder,nthreads,pw,prefix)) + shell.add_command("cd ../../../" ) + + # generate the database + database(shell,'%s'%root_folder,nscf_folder="%s/nscf"%root_folder) + shell.run() + #wait for execution + + # 3. calculate the absorption spectra + y = YamboIn.from_runlevel('%s -r -b -o b -k sex -y d -V all'%yambo,executable=yambo,folder=root_folder) + + if cut: + y['CUTGeo'] = 'box z' + y['CUTBox'] = [0,0,layer_separation-2] + + y['RandQpts'] = 1000000 + y['RandGvec'] = [1,'Ry'] + + y['FFTGvecs'] = [20,'Ry'] + y['NGsBlkXs'] = [1,'Ry'] #local field effects + y['BndsRnXs'] = [1,nbands] #number of bands for static screening + + y['KfnQP_E'] = [2.91355133,1.0,1.0] #scissor operator + y['BSEBands'] = [4,5] #number of bands in BSE kernel + y['BEnRange'] = [[4.0,8.0],'eV'] #energy range to plot optical absorption + y['BEnSteps'] = 500 #energy steps in the range + y.write('%s/yambo_run.in'%root_folder) + + shell = scheduler() + shell.add_command('cd %s; mpirun -np %d %s -F yambo_run.in -J %d'%(root_folder,nthreads,yambo,layer_separation)) + shell.add_command('touch done') + shell.run() + +def run(mpthreads=1,nthreads=1,work_folder='bse_cutoff',cut=True): + + if (mpthreads > 1): + p = multiprocessing.Pool(nthreads) + run = partial(run_job,nthreads=nthreads,work_folder=work_folder,cut=cut) + try: + #reversed list because of load imbalance + p.map(run, reversed(layer_separations)) + except KeyboardInterrupt: + print("Caught KeyboardInterrupt, terminating workers") + p.terminate() + p.join() + + else: + for layer_separation in layer_separations: + run_job(layer_separation,nthreads=nthreads,work_folder=work_folder,cut=cut) + +def plot(work_folder,filename,cut): + ax = plt.gca() + for layer_separation in layer_separations: + root_folder = "%s/%d"%(work_folder,layer_separation) + + #gather the results + pack_files_in_folder(root_folder) + + #plot the results + ya = YamboAnalyser(work_folder) + print(ya) + ax = ya.plot_bse(('eps_q1'),cols=(2,),ax=ax) + + if cut: title = "with coulomb cutoff" + else: title = "without coulomb cutoff" + + plt.title(title) + if filename is None: filename = "%s.pdf"%work_folder + plt.savefig(filename) + plt.show() + +if __name__ == "__main__": + + #parse options + parser = argparse.ArgumentParser(description='Convergence test of the colomb cutoff') + parser.add_argument('-r' ,'--run', action="store_true", help='Run the calculation') + parser.add_argument('-c' ,'--cut', action="store_true", help='Use coulomb cutoff') + parser.add_argument('-p' ,'--plot', action="store_true", help='Run the analysis') + parser.add_argument('-f' ,'--plotfile', help='name of the plot file', default=None) + parser.add_argument('-t' ,'--nthreads', help='threads for yambo', default=1, type=int) + parser.add_argument('-mp' ,'--mpthreads', help='theads using python multiprocessing module', default=1, type=int) + args = parser.parse_args() + print("yambo using %d threads"%args.nthreads) + print("multiprocessing using %d threads"%args.mpthreads) + + if len(sys.argv)==1: + parser.print_help() + sys.exit(1) + + cut = args.cut + + #choose work_folder + if cut: + work_folder = "bse_cutoff_cut" + else: + work_folder = "bse_cutoff" + + if args.run: + run(args.mpthreads,args.nthreads,work_folder,cut) + if args.plot: + plot(work_folder,args.plotfile,cut) From 0e5885775a04c053378b4f6f9f7ce3d338251ee9 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Tue, 21 Jan 2020 11:54:45 +0100 Subject: [PATCH 101/497] Fixed bug in plotem1s script that prevented its use with bse_cutoff_bn.py tutorial --- scripts/yambopy | 6 ++++++ tutorial/bn/bse_conv_bn.py | 4 ++-- 2 files changed, 8 insertions(+), 2 deletions(-) diff --git a/scripts/yambopy b/scripts/yambopy index 519145f8..2c3f5c9d 100755 --- a/scripts/yambopy +++ b/scripts/yambopy @@ -70,6 +70,7 @@ class PlotEm1sCmd(Cmd): """ def __init__(self,args): import matplotlib + import matplotlib.pyplot as plt #check for args if len(args) < 1: @@ -94,6 +95,11 @@ class PlotEm1sCmd(Cmd): epsilons = [] for folder in folders: if os.path.isdir(folder) and os.path.isfile("%s/ndb.em1s"%folder): + if not os.path.isfile("%s/ns.db1"%folder): + if not os.path.isfile("%s/../SAVE/ns.db1"%folder): + if args.verbose: print("SAVE folder not found") + else: + os.system('cp %s/../SAVE/ns.db1 %s/'%(folder,folder)) ys = YamboStaticScreeningDB(save=folder) #plot epsilon_{00} = [1/(1+vX)]_{00} ys.plot(ax,marker='o',markersize=2,label=folder) diff --git a/tutorial/bn/bse_conv_bn.py b/tutorial/bn/bse_conv_bn.py index 0be8ef05..b1f09a4b 100644 --- a/tutorial/bn/bse_conv_bn.py +++ b/tutorial/bn/bse_conv_bn.py @@ -153,8 +153,8 @@ def plot(what): parser.add_argument('-r', '--run', action="store_true", help='run BSE convergence calculation') parser.add_argument('-a', '--analyse', action="store_true", help='analyse results data') parser.add_argument('-p', '--plot', action="store_true", help='plot the results') - parser.add_argument('-e', '--epsilon', action="store_true", help='converge also epsilon parameters') - parser.add_argument('-b', '--bse', action="store_true", help='converge only bse parameters') + parser.add_argument('-e', '--epsilon', action="store_true", help='converge epsilon parameters') + parser.add_argument('-b', '--bse', action="store_true", help='converge bse parameters') parser.add_argument('-u', '--nohup', action="store_true", help='run the commands with nohup') parser.add_argument('-t', '--threads', default=1, type=int, help='number of threads to use') From 41dd4e9bdf004154d75c95271b0683e869298571 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Wed, 22 Jan 2020 10:57:54 +0000 Subject: [PATCH 102/497] fix analysegw recipes --- yambopy/recipes.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/yambopy/recipes.py b/yambopy/recipes.py index abd6d482..3672e2ce 100644 --- a/yambopy/recipes.py +++ b/yambopy/recipes.py @@ -120,7 +120,8 @@ def analyse_gw(folder,var,bandc,kpointc,bandv,kpointv,pack,text,draw,verbose=Fal ax = fig.add_subplot(1,1,1) ax.plot(convergence_data[:,0],convergence_data[:,1],'o-') ax.set_xlabel(var+' ('+unit+')') - ax.set_ylabel('E_gw = E_lda + \Delta E') + ax.set_ylabel('$E_{GW} = E_{LDA} + \Delta E$') + plt.show() fig.savefig('%s.png'%var) # From 43900dcee3e556b2ff1ed98db94bd85c93a8efa2 Mon Sep 17 00:00:00 2001 From: Pedro Melo Date: Wed, 22 Jan 2020 12:49:12 +0100 Subject: [PATCH 103/497] Changed ranges in dictionaries of bse_conv_bn.py to include reference run parameters. --- tutorial/bn/bse_conv_bn.py | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/tutorial/bn/bse_conv_bn.py b/tutorial/bn/bse_conv_bn.py index b1f09a4b..9c07af58 100644 --- a/tutorial/bn/bse_conv_bn.py +++ b/tutorial/bn/bse_conv_bn.py @@ -64,9 +64,9 @@ def bse_convergence(what='screening',threads=1,nohup=False): if what == 'screening': #list of variables to optimize the screening screening - conv = { 'FFTGvecs': [[10,15,20,30],'Ry'], - 'NGsBlkXs': [[1,2,3,5,6], 'Ry'], - 'BndsRnXs': [[1,10],[1,20],[1,30],[1,40]] } + conv = { 'FFTGvecs': [[10,10,15,20,30],'Ry'], + 'NGsBlkXs': [[1,1,2,3,5,6], 'Ry'], + 'BndsRnXs': [[1,10],[1,10],[1,20],[1,30],[1,40]] } else: # converged parameters for epsilon y['FFTGvecs'] = [30,'Ry'] @@ -78,9 +78,9 @@ def bse_convergence(what='screening',threads=1,nohup=False): y['BSEBands'] = [1,10] #list of variables to optimize the BSE - conv = { 'BSEEhEny': [[[1,10],[1,12],[1,14]],'eV'], - 'BSENGBlk': [[0,1,2], 'Ry'], - 'BSENGexx': [[10,15,20],'Ry']} + conv = { 'BSEEhEny': [[[1,10],[1,10],[1,12],[1,14]],'eV'], + 'BSENGBlk': [[0,0,1,2], 'Ry'], + 'BSENGexx': [[10,10,15,20],'Ry']} def run(filename): """ From ebde1ab5bdb23cccd4fc01de369f49931be64783 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Wed, 22 Jan 2020 12:31:32 +0000 Subject: [PATCH 104/497] fix gw conv tutorial --- tutorial/bn/gw_conv_bn.py | 16 ++++++++++++---- 1 file changed, 12 insertions(+), 4 deletions(-) diff --git a/tutorial/bn/gw_conv_bn.py b/tutorial/bn/gw_conv_bn.py index 97d07475..3d90ca6f 100644 --- a/tutorial/bn/gw_conv_bn.py +++ b/tutorial/bn/gw_conv_bn.py @@ -99,7 +99,7 @@ def xi(): cohsex['BndsRnXs'] = [1,40] # Screening. Number of bands cohsex['NGsBlkXs'] = [3,'Ry'] # Cutoff Screening cohsex['GbndRnge'] = [1,30] # Self-energy. Number of bands - cohsex['QPkrange'][0][2:] = [2,6] + cohsex['QPkrange'][0][2:] = [1,6] cohsex.write('gw-xi/yambo_cohsex.in') shell = bash() shell.add_command('cd gw-xi') @@ -108,13 +108,13 @@ def xi(): shell.run() shell.clean() - print ("Running COHSEX in folder 'gw-xi/pp'") + print ("Running PPA in folder 'gw-xi/pp'") ppa = YamboIn.from_runlevel('%s -p p -g n -V all'%yambo,folder='gw-xi') ppa['EXXRLvcs'] = [60,'Ry'] # Self-energy. Exchange ppa['BndsRnXp'] = [1,40] # Screening. Number of bands ppa['NGsBlkXp'] = [3,'Ry'] # Cutoff Screening ppa['GbndRnge'] = [1,30] # Self-energy. Number of bands - ppa['QPkrange'][0][2:] = [2, 6] # QP range. All BZ + ppa['QPkrange'][0][2:] = [1, 6] # QP range. All BZ ppa.write('gw-xi/yambo_ppa.in') shell = bash() shell.add_command('cd gw-xi') @@ -142,12 +142,20 @@ def plot_xi(): ks_bs_1, qp_bs_1 = y1.get_bs_path(lat,path) ks_bs_2, qp_bs_2 = y2.get_bs_path(lat,path) + # 3. Set Fermi energy at the top of the valence band + n_top_valence_band = 4 + + ks_bs_1.set_fermi(n_top_valence_band) + ks_bs_2.set_fermi(n_top_valence_band) + qp_bs_1.set_fermi(n_top_valence_band) + qp_bs_2.set_fermi(n_top_valence_band) + fig = plt.figure(figsize=(4,5)) ax = fig.add_axes( [ 0.20, 0.20, 0.70, 0.70 ]) qp_bs_1.plot_ax(ax,legend=True,color_bands='r',label='QP-GW-COHSEX') qp_bs_2.plot_ax(ax,legend=True,color_bands='b',label='QP-GW-PPA') - + plt.ylim((-20,20)) plt.show() def dyson_eq(): From 3436f8c76b3837698f08f0aba6bb24ed0e48851a Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Sat, 25 Jan 2020 13:45:40 +0100 Subject: [PATCH 105/497] Reintroduced option to avoid expanding kpoints in latticedb --- yambopy/dbs/latticedb.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/yambopy/dbs/latticedb.py b/yambopy/dbs/latticedb.py index eea23f02..08877914 100644 --- a/yambopy/dbs/latticedb.py +++ b/yambopy/dbs/latticedb.py @@ -28,11 +28,11 @@ def __init__(self,lat=None,alat=None,sym_car=None,iku_kpoints=None, self.time_rev = time_rev @classmethod - def from_db(cls,filename='ns.db1'): - return cls.from_db_file(filename) + def from_db(cls,filename='ns.db1',Expand=True): + return cls.from_db_file(filename,Expand) @classmethod - def from_db_file(cls,filename='ns.db1'): + def from_db_file(cls,filename='ns.db1',Expand=True): """ Initialize YamboLattice from a local dbfile """ if not os.path.isfile(filename): @@ -59,7 +59,7 @@ def from_db_file(cls,filename='ns.db1'): time_rev = dimensions[9] ) y = cls(**args) - y.expand_kpoints() + if Expand: y.expand_kpoints() return y @classmethod From 8c5eb8a0c7f99ec0359faed158867f03635b8799 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Fri, 31 Jan 2020 00:08:59 +0100 Subject: [PATCH 106/497] plot qp --- tutorial/bn/plot-qp.py | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/tutorial/bn/plot-qp.py b/tutorial/bn/plot-qp.py index 8a659b77..1fb1e2bd 100644 --- a/tutorial/bn/plot-qp.py +++ b/tutorial/bn/plot-qp.py @@ -34,11 +34,15 @@ plt.show() # 2. Plot of KS and QP eigenvalues NOT interpolated along the path +n_top_vb = 3 ks_bs_0, qp_bs_0 = ydb.get_bs_path(lat,path) fig = plt.figure(figsize=(4,5)) ax = fig.add_axes( [ 0.20, 0.20, 0.70, 0.70 ]) +ks_bs_0.set_fermi(n_top_vb) +qp_bs_0.set_fermi(n_top_vb) + ks_bs_0.plot_ax(ax,legend=True,color_bands='r',label='KS') qp_bs_0.plot_ax(ax,legend=True,color_bands='b',label='QP-GW') @@ -51,6 +55,9 @@ fig = plt.figure(figsize=(4,5)) ax = fig.add_axes( [ 0.20, 0.20, 0.70, 0.70 ]) +ks_bs.set_fermi(n_top_vb) +qp_bs.set_fermi(n_top_vb) + ks_bs.plot_ax(ax,legend=True,color_bands='r',label='KS') qp_bs.plot_ax(ax,legend=True,color_bands='b',label='QP-GW') From 61cb498de6d53fd5478157784da474b09971bbac Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Fri, 7 Feb 2020 16:28:13 +0100 Subject: [PATCH 107/497] 'Merge' spin polarized code from 'devel-advanced_tutorials' branch --- qepy/projwfcxml.py | 197 ++++++++++++++++++++++++++--------- qepy/pwxml.py | 42 ++++---- tutorial/bn/run-scheduler.py | 51 +++++++++ 3 files changed, 224 insertions(+), 66 deletions(-) create mode 100644 tutorial/bn/run-scheduler.py diff --git a/qepy/projwfcxml.py b/qepy/projwfcxml.py index 755d88cf..77dca4e9 100644 --- a/qepy/projwfcxml.py +++ b/qepy/projwfcxml.py @@ -38,14 +38,18 @@ def __init__(self,prefix,output_filename='projwfc.log',path='.'): self.nproj = int(self.datafile_xml.find("HEADER/NUMBER_OF_ATOMIC_WFC").text) #get weights of kpoints projections self.weights = list(map(float,self.datafile_xml.find("WEIGHT_OF_K-POINTS").text.split())) + #get number of spin components + self.spin_components = int(self.datafile_xml.find("HEADER/NUMBER_OF_SPIN_COMPONENTS").text) #get kpoints kpoints_lines = self.datafile_xml.find("K-POINTS").text.strip().split('\n') kpoints_float = [ list(map(float, kline.split())) for kline in kpoints_lines ] self.kpoints = np.array(kpoints_float) - self.eigen = self.get_eigen() - self.proj = self.get_proj() - + if self.spin_components == 1: self.eigen = self.get_eigen() + if self.spin_components == 2: self.eigen1,self.eigen2 = self.get_eigen() + + if self.spin_components == 1: self.proj = self.get_proj() + if self.spin_components == 2: self.proj1,self.proj2 = self.get_proj() #here we open the ouput file of projwfc and get the quantum numbers of the orbitals try: f = open("%s/%s"%(path,output_filename),'r') @@ -88,7 +92,7 @@ def get_indexes(self): return proj - def plot_eigen(self, ax, size=20, cmap=None, color='r', path=[], label_1=None, + def plot_eigen(self, ax, size=20, cmap=None, cmap2=None,color='r', color_2='b',path_kpoints=[], label_1=None, label_2=None, selected_orbitals=[], selected_orbitals_2=[],bandmin=0,bandmax=None,alpha=1,size_projection=False): """ Plot the band structure. The size of the points is the weigth of the selected orbitals. @@ -97,27 +101,32 @@ def plot_eigen(self, ax, size=20, cmap=None, color='r', path=[], label_1=None, (a) Relative weight between two compositions. Pass a second set of orbitals (b) Colormap enters as a string + (c) spin = 1 (no spin) and 2 (collinear spin) Under development to include also colormap and a dictionary for the selection of the orbitals... """ + # Careful with the path variable! I am changing this variable to path_kpoints + # Check we are not breaking the code some where import matplotlib.pyplot as plt import matplotlib as mpl - if path: - if isinstance(path,Path): - path = path.get_indexes() + if path_kpoints: + if isinstance(path_kpoints,Path): + path_kpoints = path_kpoints.get_indexes() if bandmax is None or bandmax > self.nbands: bandmax = self.nbands #Colormap if cmap: - color_map = plt.get_cmap(cmap) + color_map = plt.get_cmap(cmap) + if cmap2: + color_map2 = plt.get_cmap(cmap2) #get kpoint_dists kpoints_dists = calculate_distances(self.kpoints) #make labels - ticks, labels = list(zip(*path)) + ticks, labels = list(zip(*path_kpoints)) ax.set_xticks([kpoints_dists[t] for t in ticks]) ax.set_xticklabels(labels) ax.set_ylabel('E (eV)') @@ -128,22 +137,47 @@ def plot_eigen(self, ax, size=20, cmap=None, color='r', path=[], label_1=None, ax.axhline(0,c='k') if selected_orbitals_2: - #get weights of second set of orbitals - w_rel = self.get_relative_weight(selected_orbitals=selected_orbitals, selected_orbitals_2=selected_orbitals_2) - #plot bands for fixed size - for ib in range(bandmin,bandmax): - eig = self.eigen[:,ib] - self.fermi - if size_projection==True: - cax = ax.scatter(kpoints_dists,eig,s=size[:,ib],c=w_rel[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1) - else: - cax = ax.scatter(kpoints_dists,eig,s=size,c=w_rel[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1) + if self.spin_components == 1: + #get weights of second set of orbitals + w_rel = self.get_relative_weight(selected_orbitals=selected_orbitals, selected_orbitals_2=selected_orbitals_2) + #plot bands for fixed size + for ib in range(bandmin,bandmax): + eig = self.eigen[:,ib] - self.fermi + if size_projection==True: + cax = ax.scatter(kpoints_dists,eig,s=size[:,ib],c=w_rel[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1) + else: + cax = ax.scatter(kpoints_dists,eig,s=size,c=w_rel[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1) + + if self.spin_components == 2: + #get weights of second set of orbitals + w_rel1, w_rel2 = self.get_relative_weight(selected_orbitals=selected_orbitals, selected_orbitals_2=selected_orbitals_2) + #plot bands for fixed size + for ib in range(bandmin,bandmax): + eig1 = self.eigen1[:,ib] - self.fermi + eig2 = self.eigen2[:,ib] - self.fermi + if size_projection==True: + cax = ax.scatter(kpoints_dists,eig1,s=size[:,ib],c=w_rel1[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1) + cax = ax.scatter(kpoints_dists,eig2,s=size[:,ib],c=w_rel2[:,ib],cmap=color_map2,vmin=0,vmax=1,edgecolors='none',label=label_2) + else: + cax = ax.scatter(kpoints_dists,eig1,s=size,c=w_rel1[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1) + cax = ax.scatter(kpoints_dists,eig2,s=size,c=w_rel2[:,ib],cmap=color_map2,vmin=0,vmax=1,edgecolors='none',label=label_2) else: + if self.spin_components == 1: + #plot bands for a varying size + w_proj = self.get_weights(selected_orbitals=selected_orbitals) + for ib in range(bandmin,bandmax): + eig = self.eigen[:,ib] - self.fermi + cax = ax.scatter(kpoints_dists,eig,s=w_proj[:,ib]*size,c=color,edgecolors='none',alpha=alpha,label=label_1) + + if self.spin_components == 2: #plot bands for a varying size - w_proj = self.get_weights(selected_orbitals=selected_orbitals) - for ib in range(bandmin,bandmax): - eig = self.eigen[:,ib] - self.fermi - cax = ax.scatter(kpoints_dists,eig,s=w_proj[:,ib]*size,c=color,edgecolors='none',alpha=alpha,label=label_1) + w_proj1, w_proj2 = self.get_weights(selected_orbitals=selected_orbitals) + for ib in range(bandmin,bandmax): + eig1 = self.eigen1[:,ib] - self.fermi + eig2 = self.eigen2[:,ib] - self.fermi + cax = ax.scatter(kpoints_dists,eig1,s=w_proj1[:,ib]*size,c=color ,edgecolors='none',alpha=alpha,label=label_1) + cax = ax.scatter(kpoints_dists,eig2,s=w_proj2[:,ib]*size,c=color_2,edgecolors='none',alpha=alpha,label=label_2) ax.set_xlim(0, max(kpoints_dists)) return cax @@ -152,35 +186,83 @@ def get_weights(self,selected_orbitals=[],bandmin=0,bandmax=None): if bandmax is None: bandmax = self.nbands - # Selection of the bands - w_proj = zeros([self.nkpoints,self.nbands]) - for ik in range(self.nkpoints): - for ib in range(bandmin,bandmax): - w_proj[ik,ib] = sum(abs(self.proj[ik,selected_orbitals,ib])**2) - return w_proj + if self.spin_components == 1: + + # Selection of the bands + w_proj = zeros([self.nkpoints,self.nbands]) + for ik in range(self.nkpoints): + for ib in range(bandmin,bandmax): + w_proj[ik,ib] = sum(abs(self.proj[ik,selected_orbitals,ib])**2) + return w_proj + + if self.spin_components == 2: + + # Selection of the bands + w_proj1 = zeros([self.nkpoints,self.nbands]) + w_proj2 = zeros([self.nkpoints,self.nbands]) + for ik in range(self.nkpoints): + for ib in range(bandmin,bandmax): + w_proj1[ik,ib] = sum(abs(self.proj1[ik,selected_orbitals,ib])**2) + w_proj2[ik,ib] = sum(abs(self.proj2[ik,selected_orbitals,ib])**2) + return w_proj1, w_proj2 def get_relative_weight(self,selected_orbitals=[],selected_orbitals_2=[],bandmin=0,bandmax=None): if bandmax is None: bandmax = self.nbands - # Selection of the bands - w_rel = zeros([self.nkpoints,self.nbands]) - for ik in range(self.nkpoints): - for ib in range(bandmin,bandmax): - a = sum(abs(self.proj[ik,selected_orbitals,ib])**2) - b = sum(abs(self.proj[ik,selected_orbitals_2,ib])**2) - w_rel[ik,ib] = a/(a+b) - return w_rel + # No spin polarized + if self.spin_components == 1: + # Selection of the bands + w_rel = zeros([self.nkpoints,self.nbands]) + for ik in range(self.nkpoints): + for ib in range(bandmin,bandmax): + a = sum(abs(self.proj[ik,selected_orbitals,ib])**2) + b = sum(abs(self.proj[ik,selected_orbitals_2,ib])**2) + w_rel[ik,ib] = a/(a+b) + return w_rel + + # Spin polarized collinear + if self.spin_components == 2: + # Selection of the bands + w_rel1 = zeros([self.nkpoints,self.nbands]) + w_rel2 = zeros([self.nkpoints,self.nbands]) + for ik in range(self.nkpoints): + for ib in range(bandmin,bandmax): + a1 = sum(abs(self.proj1[ik,selected_orbitals,ib])**2) + b1 = sum(abs(self.proj1[ik,selected_orbitals_2,ib])**2) + w_rel1[ik,ib] = a1/(a1+b1) + a2 = sum(abs(self.proj2[ik,selected_orbitals,ib])**2) + b2 = sum(abs(self.proj2[ik,selected_orbitals_2,ib])**2) + w_rel2[ik,ib] = a2/(a2+b2) + return w_rel1, w_rel2 def get_eigen(self): """ Return eigenvalues """ datafile_xml = self.datafile_xml eigen = [] - for ik in range(self.nkpoints): - eigen.append( list(map(float, self.datafile_xml.find("EIGENVALUES/K-POINT.%d/EIG"%(ik+1)).text.split() ))) - self.eigen = np.array(eigen)*RytoeV - return self.eigen + eigen1 = [] + eigen2 = [] + + # No spin polarized + if self.spin_components == 1: + + for ik in range(self.nkpoints): + eigen.append( list(map(float, self.datafile_xml.find("EIGENVALUES/K-POINT.%d/EIG"%(ik+1)).text.split() ))) + self.eigen = np.array(eigen)*RytoeV + + return self.eigen + + # Spin polarized + if self.spin_components == 2: + + for ik in range(self.nkpoints): + eigen1.append( list(map(float, self.datafile_xml.find("EIGENVALUES/K-POINT.%d/EIG.1"%(ik+1)).text.split() ))) + eigen2.append( list(map(float, self.datafile_xml.find("EIGENVALUES/K-POINT.%d/EIG.2"%(ik+1)).text.split() ))) + self.eigen1 = np.array(eigen1)*RytoeV + self.eigen2 = np.array(eigen2)*RytoeV + + return self.eigen1, self.eigen2 def write_proj(self,filename='proj'): """ @@ -192,13 +274,34 @@ def get_proj(self): """ Return projections """ datafile_xml = self.datafile_xml - proj = zeros([self.nkpoints,self.nproj,self.nbands],dtype=complex) - for ik in range(self.nkpoints): - for ip in range(self.nproj): - projlist = self.datafile_xml.find("PROJECTIONS/K-POINT.%d/ATMWFC.%d" % (ik+1,ip+1) ).text.splitlines()[1:-1] - proj[ik,ip] = [ (lambda x,y: complex(float(x),float(y)))(*c.split(',')) for c in projlist ] - self.proj = np.array(proj) - return proj + proj = zeros([self.nkpoints,self.nproj,self.nbands],dtype=complex) + + if self.spin_components == 1: + + for ik in range(self.nkpoints): + for ip in range(self.nproj): + projlist = self.datafile_xml.find("PROJECTIONS/K-POINT.%d/ATMWFC.%d" % (ik+1,ip+1) ).text.splitlines()[1:-1] + proj[ik,ip] = [ (lambda x,y: complex(float(x),float(y)))(*c.split(',')) for c in projlist ] + self.proj = np.array(proj) + return proj + + if self.spin_components == 2: + proj1 = zeros([self.nkpoints,self.nproj,self.nbands],dtype=complex) + proj2 = zeros([self.nkpoints,self.nproj,self.nbands],dtype=complex) + + for ik in range(self.nkpoints): + for ip in range(self.nproj): + projlist1 = self.datafile_xml.find("PROJECTIONS/K-POINT.%d/SPIN.1/ATMWFC.%d" % (ik+1,ip+1) ).text.splitlines()[1:-1] + projlist2 = self.datafile_xml.find("PROJECTIONS/K-POINT.%d/SPIN.2/ATMWFC.%d" % (ik+1,ip+1) ).text.splitlines()[1:-1] + proj1[ik,ip] = [ (lambda x,y: complex(float(x),float(y)))(*c.split(',')) for c in projlist1 ] + proj2[ik,ip] = [ (lambda x,y: complex(float(x),float(y)))(*c.split(',')) for c in projlist2 ] + self.proj1 = np.array(proj1) + self.proj2 = np.array(proj2) + return proj1, proj2 + + + #def get_overlaps(self): + def __str__(self): s = "nbands: %d\n"%self.nbands diff --git a/qepy/pwxml.py b/qepy/pwxml.py index cd84ac42..316ccdaf 100644 --- a/qepy/pwxml.py +++ b/qepy/pwxml.py @@ -246,7 +246,7 @@ def read_datafile_schema(self,filename): self.fermi = float(self.datafile_xml.find("output/band_structure/highestOccupiedLevel").text) #get Bravais lattice - self.ibrav = self.datafile_xml.find("output/atomic_structure").attrib['bravais_index'] + self.ibrav = self.datafile_xml.findall("output/atomic_structure").get('bravais_index') return True @@ -296,16 +296,20 @@ def __str__(self): app("nbands: %d"%self.nbands) return "\n".join(lines) - def plot_eigen_ax(self,ax,path=[],xlim=(),ylim=()): - if path: - if isinstance(path,Path): - path = path.get_indexes() - ax.set_xticks( *list(zip(*path)) ) + def plot_eigen_ax(self,ax,path_kpoints=[],xlim=(),ylim=()): + # + # Careful with variable path. I am substituting vy path_kpoints + # To be done in all the code (and in the tutorials) + # + if path_kpoints: + if isinstance(path_kpoints,Path): + path_kpoints = path_kpoints.get_indexes() + ax.set_xticks( *list(zip(*path_kpoints)) ) ax.set_ylabel('E (eV)') #get kpoint_dists kpoints_dists = calculate_distances(self.kpoints) - ticks, labels = list(zip(*path)) + ticks, labels = list(zip(*path_kpoints)) ax.set_xticks([kpoints_dists[t] for t in ticks]) ax.set_xticklabels(labels) ax.set_xlim(kpoints_dists[0],kpoints_dists[-1]) @@ -321,11 +325,11 @@ def plot_eigen_ax(self,ax,path=[],xlim=(),ylim=()): ax.plot(kpoints_dists,eigen1[:,ib]*HatoeV - self.fermi*HatoeV, 'r-', lw=2) #plot spin-polarized bands: TO BE DONE - #if self.lsda: + if self.lsda: - #eigen2 = np.array(self.eigen2) - #for ib in range(self.nbands): - #ax.plot(kpoints_dists,eigen2[:,ib]*HatoeV - self.fermi*HatoeV, 'b-', lw=2) + eigen2 = np.array(self.eigen2) + for ib in range(self.nbands): + ax.plot(kpoints_dists,eigen2[:,ib]*HatoeV - self.fermi*HatoeV, 'b-', lw=2) #plot options if xlim: ax.set_xlim(xlim) @@ -335,17 +339,17 @@ def plot_eigen_ax(self,ax,path=[],xlim=(),ylim=()): Workaround to include occupations in the plot. AMS ''' - def plot_eigen_occ_ax(self,ax,path=[],xlim=(),ylim=()): + def plot_eigen_occ_ax(self,ax,path_kpoints=[],xlim=(),ylim=()): - if path: - if isinstance(path,Path): - path = path.get_indexes() - ax.set_xticks( *list(zip(*path)) ) + if path_kpoints: + if isinstance(path_kpoints,Path): + path_kpoints = path_kpoints.get_indexes() + ax.set_xticks( *list(zip(*path_kpoints)) ) ax.set_ylabel('E (eV)') #get kpoint_dists kpoints_dists = calculate_distances(self.kpoints) - ticks, labels = list(zip(*path)) + ticks, labels = list(zip(*path_kpoints)) ax.set_xticks([kpoints_dists[t] for t in ticks]) ax.set_xticklabels(labels) ax.set_xlim(kpoints_dists[0],kpoints_dists[-1]) @@ -376,13 +380,13 @@ def plot_eigen_occ_ax(self,ax,path=[],xlim=(),ylim=()): if ylim: ax.set_ylim(ylim) @add_fig_kwargs - def plot_eigen(self,path=[],xlim=(),ylim=()): + def plot_eigen(self,path_kpoints=[],xlim=(),ylim=()): """ plot the eigenvalues using matplotlib """ import matplotlib.pyplot as plt fig = plt.figure() ax = fig.add_subplot(1,1,1) - self.plot_eigen_ax(ax,path=path) + self.plot_eigen_ax(ax,path_kpoints=path_kpoints) return fig def write_eigen(self,fmt='gnuplot'): diff --git a/tutorial/bn/run-scheduler.py b/tutorial/bn/run-scheduler.py new file mode 100644 index 00000000..3c67bebe --- /dev/null +++ b/tutorial/bn/run-scheduler.py @@ -0,0 +1,51 @@ +# Choose the scheduler of your cluster + +from schedulerpy import Scheduler +import sys +import argparse +import os + +parser = argparse.ArgumentParser(description='Test schedulerpy.') + +parser.add_argument('-b','--bash', action="store_true", help='Run bash') +parser.add_argument('-s','--slurm', action="store_true", help='Run slurm') +parser.add_argument('-o','--oar', action="store_true", help='Run Oar') +parser.add_argument('-p','--pbs', action="store_true", help='Run pbs') + +args = parser.parse_args() + +# set current directory +cwd = os.getcwd() + +if len(sys.argv)==1: + parser.print_help() + sys.exit(1) + +if args.bash: + print('check the run.sh file') + sch = Scheduler.factory(scheduler="bash",ntasks=1,walltime="01:00:00") + sch.add_module('quantumespresso/6.1') + sch.add_command('echo $PWD') + sch.add_command('echo $? > __yambopystatus__') + sch.run(filename=cwd+'/run.sh')# '/Users/alejandro/Software/yambopy/tutorial/bn/run.sh') + +if args.slurm: + sch = Scheduler.factory(scheduler="slurm",ntasks=2,walltime="01:00:00") + sch.add_module('quantumespresso/6.1') + sch.add_command('echo $PWD') + sch.add_command('echo $? > __yambopystatus__') + sch.run(filename=cwd+'/run.sh',dry='dry') + +if args.oar: + sch = Scheduler.factory(scheduler="oar",ntasks=2,walltime="01:00:00") + sch.add_module('quantumespresso/6.1') + sch.add_command('echo $PWD') + sch.add_command('echo $? > __yambopystatus__') + sch.run(dry=True) + +if args.pbs: + sch = Scheduler.factory(scheduler="pbs",ntasks=2,walltime="01:00:00") + sch.add_module('quantumespresso/6.1') + sch.add_command('echo $PWD') + sch.add_command('echo $? > __yambopystatus__') + sch.run(filename=cwd+'/run.sh',dry='dry') From 409a8da37db545ca74570ee7f7ed17612f165d9b Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Wed, 12 Feb 2020 15:57:52 +0100 Subject: [PATCH 108/497] merge bug fix in bandstructure --- qepy/pwxml.py | 8 ++++---- yambopy/plot/bandstructure.py | 2 +- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/qepy/pwxml.py b/qepy/pwxml.py index 316ccdaf..5d798530 100644 --- a/qepy/pwxml.py +++ b/qepy/pwxml.py @@ -296,7 +296,7 @@ def __str__(self): app("nbands: %d"%self.nbands) return "\n".join(lines) - def plot_eigen_ax(self,ax,path_kpoints=[],xlim=(),ylim=()): + def plot_eigen_ax(self,ax,path_kpoints=[],xlim=(),ylim=(),color='r'): # # Careful with variable path. I am substituting vy path_kpoints # To be done in all the code (and in the tutorials) @@ -322,7 +322,7 @@ def plot_eigen_ax(self,ax,path_kpoints=[],xlim=(),ylim=()): #plot bands eigen1 = np.array(self.eigen1) for ib in range(self.nbands): - ax.plot(kpoints_dists,eigen1[:,ib]*HatoeV - self.fermi*HatoeV, 'r-', lw=2) + ax.plot(kpoints_dists,eigen1[:,ib]*HatoeV - self.fermi*HatoeV, '%s-'%color, lw=2) #plot spin-polarized bands: TO BE DONE if self.lsda: @@ -339,7 +339,7 @@ def plot_eigen_ax(self,ax,path_kpoints=[],xlim=(),ylim=()): Workaround to include occupations in the plot. AMS ''' - def plot_eigen_occ_ax(self,ax,path_kpoints=[],xlim=(),ylim=()): + def plot_eigen_occ_ax(self,ax,path_kpoints=[],xlim=(),ylim=(),color='r'): if path_kpoints: if isinstance(path_kpoints,Path): @@ -364,7 +364,7 @@ def plot_eigen_occ_ax(self,ax,path_kpoints=[],xlim=(),ylim=()): eigen1 = np.array(self.eigen1) occ1 = np.array(self.occupation1) for ib in range(self.nbands): - plt.scatter(kpoints_dists,eigen1[:,ib]*HatoeV - self.fermi*HatoeV, s=10*occ1[:,ib],c='r') + plt.scatter(kpoints_dists,eigen1[:,ib]*HatoeV - self.fermi*HatoeV, s=10*occ1[:,ib],c=color) #plot spin-polarized bands if self.lsda: diff --git a/yambopy/plot/bandstructure.py b/yambopy/plot/bandstructure.py index 32a60ed9..ccb2fcc0 100644 --- a/yambopy/plot/bandstructure.py +++ b/yambopy/plot/bandstructure.py @@ -182,7 +182,7 @@ def plot_ax(self,ax,xlim=None,ylim=None,ylabel='$\epsilon_{n\mathbf{k}}$ [eV]', for ib,band in enumerate(self.bands.T): x = self.distances y = band-fermie - ax.plot(x,y,c=c_bands,**kwargs) + ax.plot(x,y,color=c_bands,**kwargs) # fill between if self.weights is not None: dy = self.weights[:,ib]*size From 1c56794020cdfedfd9072f6adb16a624298adf55 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 17 Feb 2020 17:00:17 +0100 Subject: [PATCH 109/497] Setting up the plotting modules --- whypy/README.md | 5 +++-- whypy/plot/plot_bands.py | 0 whypy/plot/plot_real_and_reciprocal_space.py | 0 whypy/plot/plot_spectra.py | 0 4 files changed, 3 insertions(+), 2 deletions(-) create mode 100644 whypy/plot/plot_bands.py create mode 100644 whypy/plot/plot_real_and_reciprocal_space.py create mode 100644 whypy/plot/plot_spectra.py diff --git a/whypy/README.md b/whypy/README.md index a1be5488..eaaf472b 100644 --- a/whypy/README.md +++ b/whypy/README.md @@ -1,3 +1,4 @@ -Development plan: +##Development plan: -Switch to a new structure in which objects are exposed (in the style of the yambo code), with separation of io, plot, data, etc from the individual classes. Objects could be scf/, nscf/, phonons/, bse/, screening/, gw/, etc. Distinction between QE and Yambo is hidden in io and data. +- Switch to a new structure in which objects are exposed (in the style of the yambo code), with separation of io, plot, data, etc from the individual classes. Objects could be scf/, nscf/, phonons/, bse/, screening/, gw/, etc. Distinction between QE and Yambo is hidden in io and data. +- First step: the plot directory, containing all plotting scripts. These will replace the plotting function within the various classes of yambopy/dbs and qepy, which will be removed in time. diff --git a/whypy/plot/plot_bands.py b/whypy/plot/plot_bands.py new file mode 100644 index 00000000..e69de29b diff --git a/whypy/plot/plot_real_and_reciprocal_space.py b/whypy/plot/plot_real_and_reciprocal_space.py new file mode 100644 index 00000000..e69de29b diff --git a/whypy/plot/plot_spectra.py b/whypy/plot/plot_spectra.py new file mode 100644 index 00000000..e69de29b From 4c937aea2ee637759e8cd4d58f3a371166e9eff0 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 17 Feb 2020 17:22:00 +0100 Subject: [PATCH 110/497] More structure (tentative) --- whypy/inputs/inputs_qe.py | 0 whypy/inputs/inputs_yambo.py | 0 whypy/io/io_DRIVER.py | 0 whypy/io/io_NETCDF.py | 0 whypy/io/io_XML.py | 0 whypy/operations/bz.py | 0 whypy/operations/electrons.py | 0 whypy/operations/elph.py | 0 whypy/operations/excitons.py | 0 whypy/operations/green.py | 0 whypy/operations/phonons.py | 0 whypy/operations/quasiparticles.py | 0 whypy/operations/rt.py | 0 whypy/operations/save.py | 0 whypy/plot/plot_DRIVER.py | 0 whypy/plot/plot_bands.py | 7 +++++++ whypy/plot/plot_real_and_reciprocal_space.py | 7 +++++++ whypy/plot/plot_spectra.py | 6 ++++++ whypy/schedulers/schedulers_DRIVER.py | 0 19 files changed, 20 insertions(+) create mode 100644 whypy/inputs/inputs_qe.py create mode 100644 whypy/inputs/inputs_yambo.py create mode 100644 whypy/io/io_DRIVER.py create mode 100644 whypy/io/io_NETCDF.py create mode 100644 whypy/io/io_XML.py create mode 100644 whypy/operations/bz.py create mode 100644 whypy/operations/electrons.py create mode 100644 whypy/operations/elph.py create mode 100644 whypy/operations/excitons.py create mode 100644 whypy/operations/green.py create mode 100644 whypy/operations/phonons.py create mode 100644 whypy/operations/quasiparticles.py create mode 100644 whypy/operations/rt.py create mode 100644 whypy/operations/save.py create mode 100644 whypy/plot/plot_DRIVER.py create mode 100644 whypy/schedulers/schedulers_DRIVER.py diff --git a/whypy/inputs/inputs_qe.py b/whypy/inputs/inputs_qe.py new file mode 100644 index 00000000..e69de29b diff --git a/whypy/inputs/inputs_yambo.py b/whypy/inputs/inputs_yambo.py new file mode 100644 index 00000000..e69de29b diff --git a/whypy/io/io_DRIVER.py b/whypy/io/io_DRIVER.py new file mode 100644 index 00000000..e69de29b diff --git a/whypy/io/io_NETCDF.py b/whypy/io/io_NETCDF.py new file mode 100644 index 00000000..e69de29b diff --git a/whypy/io/io_XML.py b/whypy/io/io_XML.py new file mode 100644 index 00000000..e69de29b diff --git a/whypy/operations/bz.py b/whypy/operations/bz.py new file mode 100644 index 00000000..e69de29b diff --git a/whypy/operations/electrons.py b/whypy/operations/electrons.py new file mode 100644 index 00000000..e69de29b diff --git a/whypy/operations/elph.py b/whypy/operations/elph.py new file mode 100644 index 00000000..e69de29b diff --git a/whypy/operations/excitons.py b/whypy/operations/excitons.py new file mode 100644 index 00000000..e69de29b diff --git a/whypy/operations/green.py b/whypy/operations/green.py new file mode 100644 index 00000000..e69de29b diff --git a/whypy/operations/phonons.py b/whypy/operations/phonons.py new file mode 100644 index 00000000..e69de29b diff --git a/whypy/operations/quasiparticles.py b/whypy/operations/quasiparticles.py new file mode 100644 index 00000000..e69de29b diff --git a/whypy/operations/rt.py b/whypy/operations/rt.py new file mode 100644 index 00000000..e69de29b diff --git a/whypy/operations/save.py b/whypy/operations/save.py new file mode 100644 index 00000000..e69de29b diff --git a/whypy/plot/plot_DRIVER.py b/whypy/plot/plot_DRIVER.py new file mode 100644 index 00000000..e69de29b diff --git a/whypy/plot/plot_bands.py b/whypy/plot/plot_bands.py index e69de29b..8fa51803 100644 --- a/whypy/plot/plot_bands.py +++ b/whypy/plot/plot_bands.py @@ -0,0 +1,7 @@ +# +# Plot DFT-QE bands +# Plot GW bands + interpolated GW bands +# Plot exciton bands + interpolated exciton bands + weights on top of exciton bands +# Data structures like Path to be transferred here +# + diff --git a/whypy/plot/plot_real_and_reciprocal_space.py b/whypy/plot/plot_real_and_reciprocal_space.py index e69de29b..7564ddf4 100644 --- a/whypy/plot/plot_real_and_reciprocal_space.py +++ b/whypy/plot/plot_real_and_reciprocal_space.py @@ -0,0 +1,7 @@ +# +# +# Plot excitons in BZ +# Plot GKKP in BZ +# Eventually plot quantities in real space +# +# diff --git a/whypy/plot/plot_spectra.py b/whypy/plot/plot_spectra.py index e69de29b..fb2b1965 100644 --- a/whypy/plot/plot_spectra.py +++ b/whypy/plot/plot_spectra.py @@ -0,0 +1,6 @@ +# +# Plot absorption from IP and BSE +# Plot spectral function from Green's function objects +# Plot screening +# + diff --git a/whypy/schedulers/schedulers_DRIVER.py b/whypy/schedulers/schedulers_DRIVER.py new file mode 100644 index 00000000..e69de29b From 5e58365aab26439e395badbc289ffec0ddc2f606 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 9 Mar 2020 12:37:40 +0100 Subject: [PATCH 111/497] Skeletal structure --- whypy/README.md | 11 +++++++++-- whypy/{ => io}/inputs/inputs_qe.py | 0 whypy/{ => io}/inputs/inputs_yambo.py | 0 whypy/{operations => objects}/bz.py | 0 whypy/{operations => objects}/electrons.py | 0 whypy/{operations => objects}/elph.py | 0 whypy/{operations => objects}/excitons.py | 0 whypy/{operations => objects}/green.py | 0 whypy/{operations => objects}/phonons.py | 0 whypy/{operations => objects}/quasiparticles.py | 0 whypy/{operations => objects}/rt.py | 0 whypy/{operations => objects}/save.py | 0 12 files changed, 9 insertions(+), 2 deletions(-) rename whypy/{ => io}/inputs/inputs_qe.py (100%) rename whypy/{ => io}/inputs/inputs_yambo.py (100%) rename whypy/{operations => objects}/bz.py (100%) rename whypy/{operations => objects}/electrons.py (100%) rename whypy/{operations => objects}/elph.py (100%) rename whypy/{operations => objects}/excitons.py (100%) rename whypy/{operations => objects}/green.py (100%) rename whypy/{operations => objects}/phonons.py (100%) rename whypy/{operations => objects}/quasiparticles.py (100%) rename whypy/{operations => objects}/rt.py (100%) rename whypy/{operations => objects}/save.py (100%) diff --git a/whypy/README.md b/whypy/README.md index eaaf472b..7b9b51a0 100644 --- a/whypy/README.md +++ b/whypy/README.md @@ -1,4 +1,11 @@ ##Development plan: -- Switch to a new structure in which objects are exposed (in the style of the yambo code), with separation of io, plot, data, etc from the individual classes. Objects could be scf/, nscf/, phonons/, bse/, screening/, gw/, etc. Distinction between QE and Yambo is hidden in io and data. -- First step: the plot directory, containing all plotting scripts. These will replace the plotting function within the various classes of yambopy/dbs and qepy, which will be removed in time. +- Switch to a new structure in which objects are exposed (in the style of the yambo code), with separation of io, plot, data, job, etc from the individual classes. + +- "Job" objects could be scf, nscf, phonons, bse, screening, gw, etc. Distinction between QE and Yambo is hidden in io and data. + +- "Data" objects could be kpoints, band structure, BZ data, spectral function, excitons, electrons, QPs, etc. + +- Including database structure to keep track and organise calculations automatically + +- First step: the plot directory, containing all plotting scripts and a plotting driver. These will replace the plotting function within the various classes of yambopy/dbs and qepy, which will be removed in time. diff --git a/whypy/inputs/inputs_qe.py b/whypy/io/inputs/inputs_qe.py similarity index 100% rename from whypy/inputs/inputs_qe.py rename to whypy/io/inputs/inputs_qe.py diff --git a/whypy/inputs/inputs_yambo.py b/whypy/io/inputs/inputs_yambo.py similarity index 100% rename from whypy/inputs/inputs_yambo.py rename to whypy/io/inputs/inputs_yambo.py diff --git a/whypy/operations/bz.py b/whypy/objects/bz.py similarity index 100% rename from whypy/operations/bz.py rename to whypy/objects/bz.py diff --git a/whypy/operations/electrons.py b/whypy/objects/electrons.py similarity index 100% rename from whypy/operations/electrons.py rename to whypy/objects/electrons.py diff --git a/whypy/operations/elph.py b/whypy/objects/elph.py similarity index 100% rename from whypy/operations/elph.py rename to whypy/objects/elph.py diff --git a/whypy/operations/excitons.py b/whypy/objects/excitons.py similarity index 100% rename from whypy/operations/excitons.py rename to whypy/objects/excitons.py diff --git a/whypy/operations/green.py b/whypy/objects/green.py similarity index 100% rename from whypy/operations/green.py rename to whypy/objects/green.py diff --git a/whypy/operations/phonons.py b/whypy/objects/phonons.py similarity index 100% rename from whypy/operations/phonons.py rename to whypy/objects/phonons.py diff --git a/whypy/operations/quasiparticles.py b/whypy/objects/quasiparticles.py similarity index 100% rename from whypy/operations/quasiparticles.py rename to whypy/objects/quasiparticles.py diff --git a/whypy/operations/rt.py b/whypy/objects/rt.py similarity index 100% rename from whypy/operations/rt.py rename to whypy/objects/rt.py diff --git a/whypy/operations/save.py b/whypy/objects/save.py similarity index 100% rename from whypy/operations/save.py rename to whypy/objects/save.py From 0e3657322f8ec5858ef557c0493a201d4173d164 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Wed, 6 May 2020 15:55:21 +0200 Subject: [PATCH 112/497] Bug fixes: - Bug in yambopy/io/inputfile.py where it would not accept to create input files from runlevel with a name different than 'yambo.in' (for all executables) Additions: - tutorials: started adding a real time tutorial using bn - RT: added a feature to automatically generate a FixSymm SAVE folder from a QE nscf calculation (i.e., the content of the wiki tutorial "Prerequisites for Real Time propagation with Yambo" --- tutorial/real-time_tutorial.md | 19 ++++++++ whypy/rt_time_step.txt | 40 ++++++++++++++++ yambopy/__init__.py | 1 + yambopy/io/inputfile.py | 2 + yambopy/rt/rt_setup.py | 86 ++++++++++++++++++++++++++++++++++ 5 files changed, 148 insertions(+) create mode 100644 tutorial/real-time_tutorial.md create mode 100644 whypy/rt_time_step.txt create mode 100644 yambopy/rt/rt_setup.py diff --git a/tutorial/real-time_tutorial.md b/tutorial/real-time_tutorial.md new file mode 100644 index 00000000..e2c35629 --- /dev/null +++ b/tutorial/real-time_tutorial.md @@ -0,0 +1,19 @@ +Tutorial +======== + +UNDER DEVELOPMENT + +Boron Nitride REAL TIME +============== + +0. Calculate the Ground state properties of boron nitride using Quantum espresso (gs_bn.py) + - Relax unit cell + - Self-consistent cycle + - Non self-consistent cycle + - Band structure + - Phonon dispersion (DFPT) + +1. Generate the yambo databases automatically (included in the scripts) + - Run p2y + - Run Yambo + diff --git a/whypy/rt_time_step.txt b/whypy/rt_time_step.txt new file mode 100644 index 00000000..4e368b97 --- /dev/null +++ b/whypy/rt_time_step.txt @@ -0,0 +1,40 @@ +Goal: whypy must find the optimal rt time step for a simulation + +Observations: +- If t_step is too large, it will give nan +- t_step must be converged + +What should happen: whypy receives an rt input, checks the length of the laser pulse, sets up a simulation time a bit above this length, then selects a variety of possible time steps and runs the simulations. It reads the results and compares the polarizations: when no new changes happen between two successive time steps, then it will take the larger one of the two as the converged one. + +What we need: +- Minimal input from the user -> +- Reading rt input and setting up inputs for the simulations -> + PROBLEM: no indication of maximum or minimum time steps + PROBLEM: need to understand how to set simulation length from laser pulse + PROBLEM: not clear if simulation length close to laser pulse duration will be enough +- Creating folder structures for the simulations with automatic naming convention -> +- Running simulations in groups of two and comparing every time -> +- Keep track of which simulations are already done (e.g. recover/restart system) -> +- Reading netcdf outputs for polarizations -> + PROBLEM: account for nan case +- Perform analysis also with log file (comparison up to some tolerance) + PROBLEM: how to compare? Standard deviation of subsegments of total length is a start but not enough + +Hidden variables in input: +- plotting or not +- setting tolerance by hand +- setting maximum and minimum t_steps by hand + +Optional: +- Add live plotting of polarisations as an integrated option for each simulation ID + +WHAT I'M DOING RIGHT NOW: +- Setting up test calculations with yambo_rt (TD-IP) on my machine +- Familiarising with input and output types + +ROBE DA CHIEDERE A DAVIDE: +[1] Come settare time step e durate simulazioni iniziali +[2] Contenuto dei file o-DATA.polarization +[3] Contenuto dei database ndb.RT_OBSERVABLES_Time_X_fs nella variabile di polarization +[4] Forma dell'impulso laser (durata e frequenza) +[5] Come aggiungere uno scissor diff --git a/yambopy/__init__.py b/yambopy/__init__.py index 2bbd9823..6e3b1c10 100644 --- a/yambopy/__init__.py +++ b/yambopy/__init__.py @@ -73,6 +73,7 @@ class yambopyenv(): #realtime files from yambopy.rt.rt_movie import * +from yambopy.rt.rt_setup import * #data from yambopy.data import * diff --git a/yambopy/io/inputfile.py b/yambopy/io/inputfile.py index ec6ca697..82ef8a12 100644 --- a/yambopy/io/inputfile.py +++ b/yambopy/io/inputfile.py @@ -99,6 +99,7 @@ def from_runlevel(cls,runlevel,executable=yambopyenv.YAMBO,folder='.',filename=' read the file and return an instance of this class """ workdir = os.getcwd() + if executable[3:]=='ypp': filename='ypp.in' #check if there exists a SAVE folder save_path = os.path.join(folder,'SAVE') @@ -108,6 +109,7 @@ def from_runlevel(cls,runlevel,executable=yambopyenv.YAMBO,folder='.',filename=' os.chdir(folder) if os.path.isfile(filename): os.remove(filename) if '-Q' not in runlevel: runlevel += ' -Q' + if filename is not ('yambo.in' or 'ypp.in'): runlevel += ' -F %s'%filename command = "%s %s"%(executable,runlevel) yambo = Popen(command, stdout=PIPE, stderr=PIPE, stdin=PIPE, shell=True) yambo.wait() diff --git a/yambopy/rt/rt_setup.py b/yambopy/rt/rt_setup.py new file mode 100644 index 00000000..793916f6 --- /dev/null +++ b/yambopy/rt/rt_setup.py @@ -0,0 +1,86 @@ +import os +from yambopy import * +from schedulerpy import * + +class RTSetup(): + """ + Class to run the setup for RT calculations. + + Must be run outside the folder where the nscf calculation took place. + + Example of use: + + Generate a SAVE file with reduced symmetries: + + .. code-block:: python + + RTSetup(FIELD_direction,QE_prefix,nscf=nscf_path,database=save_path) + + TO DO: make it a command-line tool + """ + def __init__(self,field_dir,prefix,nscf='nscf',database='database',MaxGvecs=None,yambo_rt='yambo_rt',p2y='p2y',ypp='ypp'): + + self.scheduler = Scheduler.factory + self.field_dir = field_dir + self.MaxGvecs = MaxGvecs + self.prefix = prefix + self.yambo_rt = yambo_rt + self.p2y = p2y + self.ypp = ypp + + self.initialize_SAVE(nscf,database) + self.FixSymm(database) + + def initialize_SAVE(self,nscf,database): + """ + Generate SAVE folder from QE nscf calculation + """ + qe_save = '%s/%s.save'%(nscf,self.prefix) + #check if the nscf cycle is present + if os.path.isdir(qe_save): + print('nscf calculation found!') + else: + print('nscf calculation not found!') + exit() + + #check if the SAVE folder is present + if os.path.isdir('%s/SAVE'%database): + print('SAVE database found!') + if not os.path.isdir('%s/SAVE'%database): + print('preparing yambo RT database') + if os.path.isfile('%s/data-file.xml'%qe_save): qe_xml = 'data-file.xml' + if os.path.isfile('%s/data-file-schema.xml'%qe_save): qe_xml = 'data-file-schema.xml' + p2y_run = self.scheduler() + p2y_run.add_command('mkdir -p %s'%database) + p2y_run.add_command('cd %s; %s -F %s > p2y.log'%(qe_save,self.p2y,qe_xml)) + p2y_run.add_command('mv SAVE ../../%s'%database) + p2y_run.run() + + def FixSymm(self,database): + """ + Generate SAVE folder with reduced symmetries starting from original SAVE + """ + filnm1 = 'setup.in' + filnm2 = 'fixsymm.in' + #check if symmetries have been removed + if os.path.isdir('%s/FixSymm'%database): + print('FixSymm folder found!') + if not os.path.isdir('%s/FixSymm'%database): + print('Removing symmetries') + y1 = YamboIn.from_runlevel('-i -V RL',executable=self.yambo_rt,filename=filnm1,folder=database) + if self.MaxGvecs is not None: + y1['MaxGvecs'] = self.MaxGvecs + y1.write('%s/%s'%(database,filnm1)) + yambort_run = self.scheduler() + yambort_run.add_command('cd %s ; %s -F %s; cd ../'%(database,self.yambo_rt,filnm1)) + yambort_run.run() + + y2 = YamboIn.from_runlevel('-y',executable=self.ypp,filename=filnm2,folder=database) + y2['Efield1']=self.field_dir + y2.arguments.append('RmTimeRev') + y2.write('%s/%s'%(database,filnm2)) + + ypp_run = self.scheduler() + ypp_run.add_command('cd %s ; %s -F %s ; cd ../'%(database,self.ypp,filnm2)) + ypp_run.add_command('cd %s/FixSymm ; %s ; cd ../../'%(database,self.yambo_rt)) + ypp_run.run() From b70ff75cf9c0ad590a90cbee8dabec04396a1ad4 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Wed, 6 May 2020 16:08:21 +0200 Subject: [PATCH 113/497] Addition: - Started populating the real-time tutorial with a script for QE calculations and one for RT setup --- tutorial/real-time/clean.sh | 1 + tutorial/real-time/gs_bn.py | 280 +++ tutorial/real-time/prepare_rt.py | 17 + tutorial/real-time/pseudos/B.pbe-mt_fhi.UPF | 1816 +++++++++++++++++++ tutorial/real-time/pseudos/N.pbe-mt_fhi.UPF | 1742 ++++++++++++++++++ 5 files changed, 3856 insertions(+) create mode 100644 tutorial/real-time/clean.sh create mode 100644 tutorial/real-time/gs_bn.py create mode 100644 tutorial/real-time/prepare_rt.py create mode 100644 tutorial/real-time/pseudos/B.pbe-mt_fhi.UPF create mode 100644 tutorial/real-time/pseudos/N.pbe-mt_fhi.UPF diff --git a/tutorial/real-time/clean.sh b/tutorial/real-time/clean.sh new file mode 100644 index 00000000..046d3d1d --- /dev/null +++ b/tutorial/real-time/clean.sh @@ -0,0 +1 @@ +rm -rf bands nscf phonon relax nscf_double scf database run.sh diff --git a/tutorial/real-time/gs_bn.py b/tutorial/real-time/gs_bn.py new file mode 100644 index 00000000..c449d362 --- /dev/null +++ b/tutorial/real-time/gs_bn.py @@ -0,0 +1,280 @@ +# +# Author: Henrique Pereira Coutada Miranda +# Run a Silicon groundstate calculation using Quantum Espresso +# +from __future__ import print_function, division +import sys +import argparse +from qepy import * +from schedulerpy import * +from math import sqrt + +kpoints = [6,6,1] +kpoints_nscf = [6,6,1] +kpoints_double = [24,24,1] +qpoints = [3,3,1] +layer_separation = 12 +pw = 'pw.x' +ph = 'ph.x' +q2r = 'q2r.x' +matdyn = 'matdyn.x' +prefix = 'bn' + +npoints = 10 +p = Path([ [[0.0, 0.0, 0.0],'$\Gamma$'], + [[0.5, 0.0, 0.0],'M'], + [[1./3,1./3,0.0],'K'], + [[0.0, 0.0, 0.0],'$\Gamma$']], [int(npoints*2),int(npoints),int(sqrt(5)*npoints)]) + +# scheduler +scheduler = Scheduler.factory + +# create the input files +def get_inputfile(): + """ Define a Quantum espresso input file for boron nitride + """ + qe = PwIn() + qe.set_atoms([['N',[0.0,0.0,0.5]], + ['B',[1/3,2/3,0.5]]]) + qe.atypes = {'B': [10.811, "B.pbe-mt_fhi.UPF"], + 'N': [14.0067,"N.pbe-mt_fhi.UPF"]} + + qe.control['prefix'] = "'%s'"%prefix + qe.control['verbosity'] = "'high'" + qe.control['wf_collect'] = '.true.' + qe.control['pseudo_dir'] = "'../pseudos/'" + qe.system['celldm(1)'] = 4.7 + qe.system['celldm(3)'] = layer_separation/qe.system['celldm(1)'] + qe.system['ecutwfc'] = 60 + qe.system['occupations'] = "'fixed'" + qe.system['nat'] = 2 + qe.system['ntyp'] = 2 + qe.system['ibrav'] = 4 + qe.kpoints = [9, 9, 1] + qe.electrons['conv_thr'] = 1e-10 + return qe + +#relax +def relax(): + if not os.path.isdir('relax'): + os.mkdir('relax') + qe = get_inputfile() + qe.control['calculation'] = "'vc-relax'" + qe.ions['ion_dynamics'] = "'bfgs'" + qe.cell['cell_dynamics'] = "'bfgs'" + qe.cell['cell_dofree'] = "'2Dxy'" + qe.write('relax/%s.relax'%prefix) + +#scf +def scf(kpoints,folder='scf'): + if not os.path.isdir(folder): + os.mkdir(folder) + qe = get_inputfile() + qe.control['calculation'] = "'scf'" + qe.kpoints = kpoints + qe.write('%s/%s.scf'%(folder,prefix)) + +#nscf +def nscf(kpoints,folder='nscf'): + if not os.path.isdir(folder): + os.mkdir(folder) + qe = get_inputfile() + qe.control['calculation'] = "'nscf'" + qe.electrons['diago_full_acc'] = ".true." + qe.electrons['conv_thr'] = 1e-8 + qe.system['nbnd'] = 70 + qe.system['force_symmorphic'] = ".true." + qe.kpoints = kpoints + qe.write('%s/%s.nscf'%(folder,prefix)) + +#bands +def bands(): + if not os.path.isdir('bands'): + os.mkdir('bands') + qe = get_inputfile() + qe.control['calculation'] = "'bands'" + qe.electrons['diago_full_acc'] = ".true." + qe.electrons['conv_thr'] = 1e-6 + qe.system['nbnd'] = 6 + qe.system['force_symmorphic'] = ".true." + qe.ktype = 'crystal' + qe.set_path(p) + qe.write('bands/%s.bands'%prefix) + +def phonon(kpoints,qpoints,folder='phonon'): + if not os.path.isdir(folder): + os.mkdir(folder) + ph = PhIn() + ph['nq1'],ph['nq2'],ph['nq3'] = qpoints + ph['tr2_ph'] = 1e-8 + ph['prefix'] = "'%s'"%prefix + ph['epsil'] = ".false." + ph['trans'] = ".true." + ph['fildyn'] = "'%s.dyn'"%prefix + ph['fildrho'] = "'%s.drho'"%prefix + ph['ldisp'] = ".true." + ph.write('%s/%s.ph'%(folder,prefix)) + + md = DynmatIn() + md['asr'] = "'simple'" + md['fildyn'] = "'%s.dyn1'"%prefix + md['filout'] = "'%s.modes'"%prefix + md.write('%s/%s.dynmat'%(folder,prefix)) + +def update_positions(pathin,pathout): + """ update the positions of the atoms in the scf file using the output of the relaxation loop + """ + # Read scaled positions + e = PwXML(prefix,path=pathin) + pos = e.get_scaled_positions() + + #open relax input + qin = PwIn.from_file('%s/%s.relax'%(pathin,prefix)) + print("old celldm(1)", qin.system['celldm(1)']) + + #open scf input + qout = PwIn.from_file('%s/%s.scf'%(pathout,prefix)) + #replace lattice parameter + qout.system['celldm(1)'] = e.cell[0][0] + print("new celldm(1)", qout.system['celldm(1)']) + #replace atomic positions + new_atomic_pos = [[qout.atoms[i][0],list(pos[i])] for i in range(len(qout.atoms))] + qout.set_atoms(new_atomic_pos) + + #re-write scf input + qout.write('%s/%s.scf'%(pathout,prefix)) + +def run_plot(): + print("running plotting:") + xml = PwXML(prefix=prefix,path='bands') + xml.plot_eigen(p) + +def run_projection(show=True): + import matplotlib.pyplot as plt + #write input file + projwfc = ProjwfcIn('bn') + projwfc.write(folder='bands') + projwfc.run(folder='bands') + #read xml file + projection = ProjwfcXML(prefix='bn',path='bands') + n_atom = range(16) + b_atom = range(16,32) + ax = plt.subplot(1,1,1) + cax = projection.plot_eigen(ax,path=p,selected_orbitals=b_atom,selected_orbitals_2=n_atom,size=40,cmap='seismic') + plt.colorbar(cax) + if show: plt.show() + +def run_bands(nthreads=1): + print("running bands:") + qe_run = scheduler() + qe_run.add_command("cp -r scf/%s.save bands/"%prefix) + qe_run.add_command("cd bands; mpirun -np %d %s -inp %s.bands -nk %d > bands.log"%(nthreads,pw,prefix,nthreads)) + qe_run.run() + qe_run.clean() + print("done!") + +if __name__ == "__main__": + + #parse options + parser = argparse.ArgumentParser(description='Test the yambopy script.') + parser.add_argument('-r' ,'--relax', action="store_true", help='Structural relaxation') + parser.add_argument('-s' ,'--scf', action="store_true", help='Self-consistent calculation') + parser.add_argument('-n' ,'--nscf', action="store_true", help='Non-self consistent calculation') + parser.add_argument('-n2','--nscf_double', action="store_true", help='Non-self consistent calculation for the double grid') + parser.add_argument('-b' ,'--bands', action="store_true", help='Calculate band-structure') + parser.add_argument('-l' ,'--plot', action="store_true", help='Plot band-structure') + parser.add_argument('-o' ,'--orbitals', action="store_true", help='Plot atomic orbital projected band-structure') + parser.add_argument('-p' ,'--phonon', action="store_true", help='Phonon calculation') + parser.add_argument('-d' ,'--dispersion', action="store_true", help='Phonon dispersion') + parser.add_argument('-t' ,'--nthreads', help='Number of threads', default=2 ) + args = parser.parse_args() + nthreads = int(args.nthreads) + + if len(sys.argv)==1: + parser.print_help() + sys.exit(1) + + # create input files and folders + relax() + scf(kpoints,folder='scf') + nscf(kpoints_nscf) + nscf(kpoints_double, folder='nscf_double') + bands() + phonon(kpoints,qpoints) + + if args.relax: + print("running relax:") + qe_run = scheduler() + qe_run.add_command("cd relax; mpirun -np %d %s -inp %s.relax > relax.log"%(nthreads,pw,prefix)) #relax + qe_run.run() + update_positions('relax','scf') + print("done!") + + if args.scf: + print("running scf:") + qe_run = scheduler() + qe_run.add_command("cd scf; mpirun -np %d %s -inp %s.scf > scf.log"%(nthreads,pw,prefix)) #scf + qe_run.run() + print("done!") + + if args.nscf: + print("running nscf:") + qe_run = scheduler() + qe_run.add_command("cp -r scf/%s.save nscf/"%prefix) #nscf + qe_run.add_command("cd nscf; mpirun -np %d %s -nk %d -inp %s.nscf > nscf.log"%(nthreads,pw,nthreads,prefix)) #nscf + qe_run.run() + print("done!") + + if args.nscf_double: + print("running nscf_double:") + qe_run = scheduler() + qe_run.add_command("cp -r scf/%s.save nscf_double/"%prefix) #nscf + qe_run.add_command("cd nscf_double; mpirun -np %d %s -inp %s.nscf > nscf_double.log"%(nthreads,pw,prefix)) #nscf + qe_run.run() + print("done!") + + if args.phonon: + print("running phonon:") + qe_run = scheduler() + qe_run.add_command("cp -r scf/%s.save phonon/"%prefix) + qe_run.add_command("cd phonon; mpirun -np %d %s -inp %s.ph > phonon.log"%(nthreads,ph,prefix)) #phonon + qe_run.add_command("dynmat.x < %s.dynmat > dynmat.log"%prefix) #matdyn + qe_run.run() + print("done!") + + if args.dispersion: + qe_run = scheduler() + + #q2r + disp = DynmatIn() + disp['fildyn']= "'%s.dyn'" % prefix + disp['zasr'] = "'simple'" + disp['flfrc'] = "'%s.fc'" % prefix + disp.write('phonon/q2r.in') + qe_run.add_command('cd phonon; %s < q2r.in'%q2r) + + #dynmat + dyn = DynmatIn() + dyn['flfrc'] = "'%s.fc'" % prefix + dyn['asr'] = "'simple'" + dyn['flfrq'] = "'%s.freq'" % prefix + dyn['q_in_cryst_coord'] = '.true.' + dyn.qpoints = p.get_klist() + dyn.write('phonon/matdyn.in') + qe_run.add_command('%s < matdyn.in'%matdyn) + qe_run.run() + + # matdyn class to read and plot the frequencies + m = Matdyn.from_modes_file(folder='phonon') + m.plot_eigen(path=p) + + if args.bands: + run_bands(nthreads) + run_plot() + + if args.orbitals: + run_projection() + + if args.plot: + run_plot() + diff --git a/tutorial/real-time/prepare_rt.py b/tutorial/real-time/prepare_rt.py new file mode 100644 index 00000000..4b8581f0 --- /dev/null +++ b/tutorial/real-time/prepare_rt.py @@ -0,0 +1,17 @@ +from yambopy import * +import sys +import argparse + +if __name__ == "__main__": + #parse options + parser = argparse.ArgumentParser(description='RT setup') + parser.add_argument('-f', '--field_direction',nargs='+',type=float,help=' Set field direction',required=True) + parser.add_argument('-p', '--prefix',type=str,help=' QE prefix',required=True) + + args = parser.parse_args() + + if len(sys.argv)<=2: + parser.print_help() + sys.exit(1) + + RTSetup(args.field_direction,args.prefix) diff --git a/tutorial/real-time/pseudos/B.pbe-mt_fhi.UPF b/tutorial/real-time/pseudos/B.pbe-mt_fhi.UPF new file mode 100644 index 00000000..f0a1a4be --- /dev/null +++ b/tutorial/real-time/pseudos/B.pbe-mt_fhi.UPF @@ -0,0 +1,1816 @@ + + + Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 + Origin: Abinit web site + Date: 08-Sep-2012 (PG) + Pseudopotential type: SL + Element: B + Functional: PBE + + Suggested minimum cutoff for wavefunctions: 0. Ry + Suggested minimum cutoff for charge density: 0. Ry + The Pseudo was generated with a Scalar-Relativistic Calculation + L component and cutoff radius for Local Potential: 2 0.0000 + + Valence configuration: + nl pn l occ Rcut Rcut US E pseu + 2s 2 0 2.00 0.000 0.000 0.000000 + 2p 2 1 1.00 0.000 0.000 0.000000 + 3d 3 2 0.00 0.000 0.000 0.000000 + 4f 4 3 0.00 0.000 0.000 0.000000 + + Generation configuration: not available. + Comment: + boron, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof (1996), l= 2 + + + + + + + + 1.250000000000000E-003 1.280875000000000E-003 1.312512612500000E-003 1.344931674028700E-003 + 1.378151486377300E-003 1.412191828090800E-003 1.447072966244600E-003 1.482815668510900E-003 + 1.519441215523100E-003 1.556971413546500E-003 1.595428607461100E-003 1.634835694065400E-003 + 1.675216135708800E-003 1.716593974260800E-003 1.758993845425100E-003 1.802440993407100E-003 + 1.846961285944200E-003 1.892581229707000E-003 1.939327986080800E-003 1.987229387337000E-003 + 2.036313953204200E-003 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1.700151699840946E-016 6.607705266053351E-017 + 2.509009494397199E-017 9.302199831839037E-018 3.365313345358081E-018 1.187233626413341E-018 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + + diff --git a/tutorial/real-time/pseudos/N.pbe-mt_fhi.UPF b/tutorial/real-time/pseudos/N.pbe-mt_fhi.UPF new file mode 100644 index 00000000..7b15b9b1 --- /dev/null +++ b/tutorial/real-time/pseudos/N.pbe-mt_fhi.UPF @@ -0,0 +1,1742 @@ + + + Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 + Origin: Abinit web site + Date: 08-Sep-2012 (PG) + Pseudopotential type: SL + Element: N + Functional: PBE + + Suggested minimum cutoff for wavefunctions: 0. Ry + Suggested minimum cutoff for charge density: 0. Ry + The Pseudo was generated with a Scalar-Relativistic Calculation + L component and cutoff radius for Local Potential: 2 0.0000 + + Valence configuration: + nl pn l occ Rcut Rcut US E pseu + 2s 2 0 2.00 0.000 0.000 0.000000 + 2p 2 1 3.00 0.000 0.000 0.000000 + 3d 3 2 0.00 0.000 0.000 0.000000 + 4f 4 3 0.00 0.000 0.000 0.000000 + + Generation configuration: not available. + Comment: + nitrogen, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof (1996), l + + + + + + + + 8.928571428571400E-004 9.149107142857100E-004 9.375090089285700E-004 9.606654814491100E-004 + 9.843939188408999E-004 1.008708448636300E-003 1.033623547317600E-003 1.059154048936300E-003 + 1.085315153945100E-003 1.112122438247500E-003 1.139591862472200E-003 1.167739781475300E-003 + 1.196582954077700E-003 1.226138553043400E-003 1.256424175303600E-003 1.287457852433600E-003 + 1.319258061388700E-003 1.351843735505000E-003 1.385234275772000E-003 1.419449562383600E-003 + 1.454509966574400E-003 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1.102907424881575E-008 6.495988025929436E-009 + 3.776956640109654E-009 2.167159571047424E-009 1.226732127710409E-009 6.848140889272492E-010 + 3.768860592628096E-010 2.044129203545598E-010 1.092219510580953E-010 5.747156412258046E-011 + 2.976952448274350E-011 1.517378950425006E-011 7.607569737276811E-012 3.750182964115861E-012 + 1.816902391928306E-012 8.647594975437707E-013 4.041577772059012E-013 1.853961711642167E-013 + 8.343380738566590E-014 3.681854928421710E-014 1.592429739299669E-014 6.746853080552571E-015 + 2.798700266546663E-015 1.135999134117491E-015 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + + From 343bfb98fb03c6112700be1f9b2e29e874708805 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Thu, 7 May 2020 20:25:27 +0200 Subject: [PATCH 114/497] Additions: - Added class YamboRTStep_Optimize to run convergence tests for RT time step. Implemented convergence runs. - Added tutorial test for convergence run To do: - Keep developing YamboRTStep_Optimize according to scheme in class description --- tutorial/real-time/TD_inputs/td_ip.in | 50 +++++++++++++++ tutorial/real-time/clean.sh | 2 +- tutorial/real-time/optimize_time_step.py | 17 +++++ tutorial/real-time/prepare_rt.py | 2 +- yambopy/__init__.py | 3 + yambopy/rt/rt_setup.py | 2 +- yambopy/rt/rt_timestep_optimize.py | 81 ++++++++++++++++++++++++ 7 files changed, 154 insertions(+), 3 deletions(-) create mode 100644 tutorial/real-time/TD_inputs/td_ip.in create mode 100644 tutorial/real-time/optimize_time_step.py create mode 100644 yambopy/rt/rt_timestep_optimize.py diff --git a/tutorial/real-time/TD_inputs/td_ip.in b/tutorial/real-time/TD_inputs/td_ip.in new file mode 100644 index 00000000..8bc5c049 --- /dev/null +++ b/tutorial/real-time/TD_inputs/td_ip.in @@ -0,0 +1,50 @@ +# +# __ __ ________ ___ __ __ _______ ______ +# /_/\/_/\ /_______/\ /__//_//_/\ /_______/\ /_____/\ +# \ \ \ \ \\::: _ \ \\::\| \| \ \\::: _ \ \\:::_ \ \ +# \:\_\ \ \\::(_) \ \\:. \ \\::(_) \/_\:\ \ \ \ +# \::::_\/ \:: __ \ \\:.\-/\ \ \\:: _ \ \\:\ \ \ \ +# \::\ \ \:.\ \ \ \\. \ \ \ \\::(_) \ \\:\_\ \ \ +# \__\/ \__\/\__\/ \__\/ \__\/ \_______\/ \_____\/ +# +# +# Version 4.5.0 Revision 18069 Hash 31233e0e7 +# Branch is testing-fulvio +# MPI Build +# http://www.yambo-code.org +# +dipoles +negf # [R] NEQ Real-time dynamics +DIP_CPU= "1 1 1" +DIP_ROLEs= "k c v" +RT_CPU= "1 1 1 1" +RT_ROLEs= "k b q qp" +HARRLvcs= 20 Ry # [HA] Hartree RL components +HXC_Potential= "IP" # [SC] SC HXC Potential +% DipBands + 3 | 6 | +% +% RTBands + 3 | 6 | # [RT] Bands +% +Integrator= "EULER RK2 RWA" # [RT] Integrator. Use keywords space separated ( "EULER/EXPn/INV" "SIMPLE/RK2/RK4/HEUN" "RWA") +PhLifeTime= 0.000000 fs # [RT] Constant Dephasing Time +RTstep= 10.00000 as # [RT] Real Time step length +NETime= 30.000000 fs # [RT] Simulation Time +% IOtime + 0.050000 | 5.000000 | 0.100000 | fs # [RT] Time between to consecutive I/O (OBSERVABLEs,CARRIERs - GF - OUTPUT) +% +% Field1_Freq + 0.0000000 | 0.0000000 | eV # [RT Field1] Frequency +% +Field1_Int= 1.E3 kWLm2 # [RT Field1] Intensity +Field1_Width= 0.000000 fs # [RT Field1] Width +Field1_kind= "DELTA" # [RT Field1] Kind(SIN|RES|ANTIRES|GAUSS|DELTA|QSSIN) +Field1_pol= "linear" # [RT Field1] Pol(linear|circular) +% Field1_Dir + 0.000000 | 1.000000 | 0.000000 | # [RT Field1] Versor +% +% Field1_Dir_circ + 0.000000 | 1.000000 | 0.000000 | # [RT Field1] Versor_circ +% +Field1_Tstart= 0.000000fs # [RT Field1] Initial Time diff --git a/tutorial/real-time/clean.sh b/tutorial/real-time/clean.sh index 046d3d1d..9b668924 100644 --- a/tutorial/real-time/clean.sh +++ b/tutorial/real-time/clean.sh @@ -1 +1 @@ -rm -rf bands nscf phonon relax nscf_double scf database run.sh +rm -rf bands nscf phonon relax nscf_double scf database RT_time-step_optimize run.sh diff --git a/tutorial/real-time/optimize_time_step.py b/tutorial/real-time/optimize_time_step.py new file mode 100644 index 00000000..7ef30017 --- /dev/null +++ b/tutorial/real-time/optimize_time_step.py @@ -0,0 +1,17 @@ +from yambopy import * +import sys +import argparse + +if __name__ == "__main__": + #parse options + parser = argparse.ArgumentParser(description='RT Time step optimization') + parser.add_argument('-F', '--input_file',type=str,help=' RT input file',required=True) + + args = parser.parse_args() + + if len(sys.argv)==1: + parser.print_help() + sys.exit(1) + + SAVE_path = 'database/FixSymm/SAVE' + YamboRTStep_Optimize(input_path=args.input_file,SAVE_path=SAVE_path) diff --git a/tutorial/real-time/prepare_rt.py b/tutorial/real-time/prepare_rt.py index 4b8581f0..0cd9a30c 100644 --- a/tutorial/real-time/prepare_rt.py +++ b/tutorial/real-time/prepare_rt.py @@ -14,4 +14,4 @@ parser.print_help() sys.exit(1) - RTSetup(args.field_direction,args.prefix) + YamboRTSetup(args.field_direction,args.prefix) diff --git a/yambopy/__init__.py b/yambopy/__init__.py index 6e3b1c10..28e26eb5 100644 --- a/yambopy/__init__.py +++ b/yambopy/__init__.py @@ -38,6 +38,8 @@ class yambopyenv(): E2Y = "e2y" YPP = "ypp" SCHEDULER = "bash" + YAMBO_RT = "yambo_rt" + YPP_RT = "ypp_rt" #tools and units from yambopy.tools.jsonencoder import * @@ -74,6 +76,7 @@ class yambopyenv(): #realtime files from yambopy.rt.rt_movie import * from yambopy.rt.rt_setup import * +from yambopy.rt.rt_timestep_optimize import * #data from yambopy.data import * diff --git a/yambopy/rt/rt_setup.py b/yambopy/rt/rt_setup.py index 793916f6..d4f26989 100644 --- a/yambopy/rt/rt_setup.py +++ b/yambopy/rt/rt_setup.py @@ -2,7 +2,7 @@ from yambopy import * from schedulerpy import * -class RTSetup(): +class YamboRTSetup(): """ Class to run the setup for RT calculations. diff --git a/yambopy/rt/rt_timestep_optimize.py b/yambopy/rt/rt_timestep_optimize.py new file mode 100644 index 00000000..5dec36e1 --- /dev/null +++ b/yambopy/rt/rt_timestep_optimize.py @@ -0,0 +1,81 @@ +from yambopy import * +from schedulerpy import * +import os + +class YamboRTStep_Optimize(): + """ + Class to run convergence tests for the RT time step. + + Example of use: + + .. code-block:: python + + RTStep_Optimize(input_path,SAVE_path,RUN_path) + + SO FAR: creation of folder structure and running of the TD simulations + TO DO: (1) output reading; + (2) option to produce figures/plot for analysis in specific folders + (3) calculation of optimal time step(s) + (4) dynamic convergence runs + """ + + def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time-step_optimize',yambo_rt='yambo_rt'): + + self.scheduler = Scheduler.factory + input_path, input_name = input_path.rsplit('/',1) + self.yin = YamboIn.from_file(filename=input_name,folder=input_path) + self.RUN_path = RUN_path + self.yambo_rt = yambo_rt + + self.create_folder_structure(SAVE_path) + + conv = self.FIND_values() + self.RUN_convergence(conv) + + def create_folder_structure(self,SAVE_path): + + if not os.path.isdir(self.RUN_path): + shell = self.scheduler() + shell.add_command('mkdir -p %s'%self.RUN_path) + shell.add_command('cd %s ; ln -s ../%s . ; cd ..'%(self.RUN_path,SAVE_path)) + shell.run() + shell.clean() + + if not os.path.islink('%s/SAVE'%self.RUN_path): + shell = self.scheduler() + shell.add_command('cd %s ; ln -s ../%s . ; cd ..'%(self.RUN_path,SAVE_path)) + shell.run() + shell.clean() + + def FIND_values(self): + """ + Determine time step values to be run. + """ + conv = { 'RTstep': [[1,5,10,11,12,15],'as'] } #Hardcoded. TO DO: dynamical. + return conv + + def COMPUTE_dipoles(self): + """ + Compute the dipoles once and for all + """ + #Create input; take dipoles variables (i.e. bands and parall) from self.yin; run in folder + + def RUN_convergence(self,conv): + """ + Run the yambo_rt calculations + """ + + def run(filename): + """ Function to be called by the optimize function """ + folder = filename.split('.')[0] + folder = folder + conv.get('RTstep')[1] #Add time step units + print(filename,folder) + shell = self.scheduler() + shell.add_command('cd %s'%self.RUN_path) + #THIS must be replaced by a more advanced submission method + shell.add_command('%s -F %s -J %s -C %s 2> %s.log'%(self.yambo_rt,filename,folder,folder,folder)) + shell.run() + shell.clean() + + #ADD an initial calculation of the DIPOLES in order not to recompute them (use -J "X/Y" within the runs + self.yin.optimize(conv,folder=self.RUN_path,run=run,ref_run=False) From b1a1b080f93807dafc1e0aa3b6571171435adcd6 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Fri, 8 May 2020 17:37:10 +0200 Subject: [PATCH 115/497] Addition: now YamboRTOptimize computes the dipoles only once and separately at the beginning of the convergence run. --- yambopy/rt/rt_timestep_optimize.py | 27 +++++++++++++++++++++------ 1 file changed, 21 insertions(+), 6 deletions(-) diff --git a/yambopy/rt/rt_timestep_optimize.py b/yambopy/rt/rt_timestep_optimize.py index 5dec36e1..5b945be4 100644 --- a/yambopy/rt/rt_timestep_optimize.py +++ b/yambopy/rt/rt_timestep_optimize.py @@ -28,7 +28,8 @@ def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time self.yambo_rt = yambo_rt self.create_folder_structure(SAVE_path) - + + self.COMPUTE_dipoles() conv = self.FIND_values() self.RUN_convergence(conv) @@ -54,17 +55,32 @@ def FIND_values(self): conv = { 'RTstep': [[1,5,10,11,12,15],'as'] } #Hardcoded. TO DO: dynamical. return conv - def COMPUTE_dipoles(self): + def COMPUTE_dipoles(self,DIP_folder='dipoles'): """ Compute the dipoles once and for all """ - #Create input; take dipoles variables (i.e. bands and parall) from self.yin; run in folder + ydipoles = YamboIn() + ydipoles.arguments.append('dipoles') + #ydipoles.arguments.append('negf') + ydipoles['DIP_ROLEs'] = self.yin['DIP_ROLEs'] + ydipoles['DIP_CPU'] = self.yin['DIP_CPU'] + ydipoles['HARRLvcs'] = self.yin['HARRLvcs'] + ydipoles['DipBands'] = self.yin['DipBands'] + ydipoles.write('%s/dipoles.in'%self.RUN_path) + print("Running dipoles...") + shell = self.scheduler() + shell.add_command('cd %s'%self.RUN_path) + #THIS must be replaced by a more advanced submission method + shell.add_command('%s -F dipoles.in -J %s -C %s 2> %s.log'%(self.yambo_rt,DIP_folder,DIP_folder,DIP_folder)) + shell.run() + shell.clean() + self.DIP_folder = DIP_folder def RUN_convergence(self,conv): """ Run the yambo_rt calculations """ - + print("Running RT time step convergence...") def run(filename): """ Function to be called by the optimize function """ folder = filename.split('.')[0] @@ -73,9 +89,8 @@ def run(filename): shell = self.scheduler() shell.add_command('cd %s'%self.RUN_path) #THIS must be replaced by a more advanced submission method - shell.add_command('%s -F %s -J %s -C %s 2> %s.log'%(self.yambo_rt,filename,folder,folder,folder)) + shell.add_command('%s -F %s -J %s,%s -C %s 2> %s.log'%(self.yambo_rt,filename,folder,self.DIP_folder,folder,folder)) shell.run() shell.clean() - #ADD an initial calculation of the DIPOLES in order not to recompute them (use -J "X/Y" within the runs self.yin.optimize(conv,folder=self.RUN_path,run=run,ref_run=False) From 3846bef3c1ae32b953af24449d35da3a98e6e03d Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 11 May 2020 20:35:00 +0200 Subject: [PATCH 116/497] Additions: started new YamboRTDB class (rtdb.py) to read netcdf output files according to new yambo output. Previous YamboRTDB class renamed to 'OLD_rtdb.py' --- tutorial/real-time_tutorial.md | 19 +- yambopy/dbs/OLD_rtdb.py | 282 +++++++++++++++++++++++++++++ yambopy/dbs/rtdb.py | 274 +++------------------------- yambopy/rt/rt_timestep_optimize.py | 44 +++-- 4 files changed, 345 insertions(+), 274 deletions(-) create mode 100644 yambopy/dbs/OLD_rtdb.py diff --git a/tutorial/real-time_tutorial.md b/tutorial/real-time_tutorial.md index e2c35629..831576bd 100644 --- a/tutorial/real-time_tutorial.md +++ b/tutorial/real-time_tutorial.md @@ -7,13 +7,14 @@ Boron Nitride REAL TIME ============== 0. Calculate the Ground state properties of boron nitride using Quantum espresso (gs_bn.py) - - Relax unit cell - - Self-consistent cycle - - Non self-consistent cycle - - Band structure - - Phonon dispersion (DFPT) - -1. Generate the yambo databases automatically (included in the scripts) - - Run p2y - - Run Yambo + - TO RUN SCF AND NSCF: python gs_bn.py -sn + + +1. Setup the RT yambo database automatically (prepare_rt.py) + - TO RUN RT setup: python prepare_rt.py -f E_x E_y E_z -p qe_prefix + +2. Run convergence tests for time steps (optimize_time_step.py) + - TO RUN RT time step optimization: python optimize_time_step.py -F input_file_path + + diff --git a/yambopy/dbs/OLD_rtdb.py b/yambopy/dbs/OLD_rtdb.py new file mode 100644 index 00000000..8c94b6d5 --- /dev/null +++ b/yambopy/dbs/OLD_rtdb.py @@ -0,0 +1,282 @@ +# Copyright (c) 2018, Henrique Miranda +# All rights reserved. +# +# This file is part of the yambopy project +# +from yambopy import * +from yambopy.plot import * +import os + +ha2ev = 27.211396132 + +def isbetween(a,b,c): + """ + Check if cartesian point c is between point a and b + """ + return np.isclose(np.linalg.norm(a-c)+np.linalg.norm(b-c)-np.linalg.norm(a-b),0,rtol=1e-05, atol=1e-06) + +class YamboRTDB(object): + """ + Open the RT databases and store it in a RTDB class + """ + def __init__(self,folder='.',calc='.',save=None,referencedb='ndb.RT_reference_components',carriersdb='ndb.RT_carriers'): + # Find path with RT data + # Yambopy's realtime scripts folder-structure + if os.path.exists('%s/%s/pulse/%s'%(folder,calc,referencedb)): + self.path = '%s/%s/pulse'%(folder,calc) + # Custom path + elif os.path.exists('%s/%s/%s'%(folder,calc,referencedb)): + self.path = '%s/%s'%(folder,calc) + else: + raise ValueError('Cannot find file %s in %s/%s'%(referencedb,folder,calc)) + + # Set save path + if save==None: + if os.path.exists('%s/SAVE'%folder): + self.save = '%s/SAVE'%folder + else: + raise ValueError('Cannot find SAVE in folder %s'%folder) + else: + if os.path.exists(save): + self.save = save + else: + raise ValueError('Cannot find SAVE in folder %s'%save) + + self.referencedb = referencedb + self.carriersdb = carriersdb + + #read save for symmetries + try: + filename = '%s/ns.db1'%self.save + database = Dataset(filename) + except: + raise ValueError( "Error reading %s database"%filename ) + self.alat = database.variables['LATTICE_PARAMETER'][:].T + self.lat = database.variables['LATTICE_VECTORS'][:].T + self.sym_car = database.variables['SYMMETRY'][:] + dimensions = database.variables['DIMENSIONS'][:] + self.time_rev = dimensions[9] + database.close() + + #read reference database + database = Dataset("%s/%s"%(self.path,referencedb)) + self.nband_min, self.nband_max, self.nkpoints = database.variables['RT_vars'][:].astype(int) + self.nbands = self.nband_max - self.nband_min + 1 + database.close() + + #get energies of bands + database = Dataset("%s/%s"%(self.path,carriersdb)) + self.eigenvalues = database.variables['RT_carriers_E_bare'][:].reshape([self.nkpoints,self.nbands])*ha2ev + + #get kpoints coordinates + self.kpts_iku = database.variables['RT_kpt'][:].T#.reshape([self.nkpoints,3]) + + database.close() + + #get a list of symmetries with time reversal + nsym = len(self.sym_car) + + #caclulate the reciprocal lattice + self.rlat = rec_lat(self.lat) + self.nsym = len(self.sym_car) + + #convert form internal yambo units to cartesian lattice units + self.kpts_car = np.array([ k/self.alat for k in self.kpts_iku ]) + #convert cartesian transformations to reduced transformations + inv = np.linalg.inv + self.sym_rlu = np.zeros([self.nsym,3,3]) + for n,s in enumerate(self.sym_car): + a = np.dot(s.T,inv(self.rlat)) + self.sym_rlu[n] = np.dot(inv(self.lat.T),a) + + #convert cartesian transformations to reciprocal transformations + self.sym_rec = np.zeros([self.nsym,3,3]) + for n,s in enumerate(self.sym_car): + self.sym_rec[n] = inv(s).T + + #read the databases + self.readDB() + + #integrate the occupations + self.integrate() + + #status + self.expanded = False + + def readDB(self): + """ + """ + + #get how many rt databases exist + files = [ filename for filename in os.listdir(self.path) if 'ndb.RT_carriers_Time' in filename] + print("Number of RT carrier files:", len(files)) + + # sorting + units = {'as':1e-18,'fs':1e-15,'ps':1e-12} + s = [] + for filename in files: + for unit in list(units.keys()): + if unit in filename: + factor = units[unit] + s.append((float(re.findall("\d+\.\d+", filename)[0])*factor,filename)) + ordered_files=sorted(s) + self.ntimes = len(ordered_files) + + #read all of them + self.RT_carriers_delta_f = np.zeros([self.ntimes,self.nkpoints,self.nbands]) + #self.RT_carriers_dE_Self_Energy = np.zeros([self.ntimes,self.nbands,self.nkpoints]) + #self.RT_carriers_dE_V_xc = np.zeros([self.ntimes,self.nbands,self.nkpoints]) + self.times = [ time for time,filename in ordered_files] + + for n,(time,filename) in enumerate(ordered_files): + + #open database for each k-point + database = Dataset("%s/%s"%(self.path,filename)) + + self.RT_carriers_delta_f[n] = database.variables['RT_carriers_delta_f'][:].reshape([self.nkpoints,self.nbands]) + + #self.RT_carriers_dE_Self_Energy[n] = database.variables['RT_carriers_dE_Self_Energy'][:].reshape([self.nkpoints,self.nbands]) + #self.RT_carriers_dE_V_xc[n] = database.variables['RT_carriers_dE_V_xc'][:].reshape([self.nbands,self.nkpoints]) + + #close database + database.close() + + def integrate(self): + self.occupations = np.zeros([self.ntimes,self.nkpoints,self.nbands]) + + for t in range(0,self.ntimes): + + #"delta_f" is df(t)-df(t0), so total occupation + self.occupations[t] = self.RT_carriers_delta_f[t] + + def get_path(self,path,kpts=None): + """ Obtain a list of indexes and kpoints that belong to the regular mesh + """ + if kpts is None: + kpts, nks, nss = self.expand_kpts() + else: + nks = list(range(len(kpts))) + + #points in cartesian coordinates + path_car = red_car(path, self.rlat) + + #find the points along the high symmetry lines + distance = 0 + bands_kpoints = [] + bands_indexes = [] + + #for all the paths + for k in range(len(path)-1): + + # store here all the points in the path + # key: has the coordinates of the kpoint rounded to 4 decimal places + # value: index of the kpoint + # distance to the starting kpoint + # the kpoint cordinate + kpoints_in_path = {} + + start_kpt = path_car[k] #start point of the path + end_kpt = path_car[k+1] #end point of the path + + #generate repetitions of the brillouin zone + for x,y,z in product(list(range(-1,2)),list(range(-1,2)),list(range(1))): + + #shift the brillouin zone + shift = red_car([np.array([x,y,z])],self.rlat)[0] + + #iterate over all the kpoints + for index, kpt in zip(nks,kpts): + + kpt_shift = kpt+shift #shift the kpoint + + #if the point is collinear we add it + if isbetween(start_kpt,end_kpt,kpt_shift): + key = tuple([round(kpt,4) for kpt in kpt_shift]) + value = [ index, np.linalg.norm(start_kpt-kpt_shift), kpt_shift ] + kpoints_in_path[key] = value + + #sort the points acoording to distance to the start of the path + kpoints_in_path = sorted(list(kpoints_in_path.values()),key=lambda i: i[1]) + + #for all the kpoints in the path + for index, disp, kpt in kpoints_in_path: + bands_kpoints.append( kpt ) + bands_indexes.append( index ) + #print ("%12.8lf "*3)%tuple(kpt), index + + self.bands_kpoints = bands_kpoints + self.bands_indexes = bands_indexes + self.bands_highsym_qpts = path_car + + print('Path generated using %d kpoints.'%len(bands_kpoints)) + + # Calculate distances + bands_distances = [0] + distance = 0 + for nk in range(1,len(bands_kpoints)): + distance += np.linalg.norm(bands_kpoints[nk]-bands_kpoints[nk-1]) + bands_distances.append(distance) + + self.bands_distances = bands_distances + + return bands_kpoints, bands_indexes, path_car + + def expand_kpts(self): + """ Take a list of qpoints and symmetry operations and return the full brillouin zone + with the corresponding index in the irreducible brillouin zone + """ + + #check if the kpoints were already exapnded + if self.expanded == True: return self.kpoints_full, self.kpoints_indexes, self.symmetry_indexes + + kpoints_indexes = [] + kpoints_full = [] + symmetry_indexes = [] + + #kpoints in the full brillouin zone organized per index + kpoints_full_i = {} + + #expand using symmetries + for nk,k in enumerate(self.kpts_car): + for ns,sym in enumerate(self.sym_car): + new_k = np.dot(sym,k) + + #check if the point is inside the bounds + k_red = car_red([new_k],self.rlat)[0] + k_bz = (k_red+atol)%1 + + #if the index in not in the dicitonary add a list + if nk not in kpoints_full_i: + kpoints_full_i[nk] = [] + + #if the vector is not in the list of this index add it + if not vec_in_list(k_bz,kpoints_full_i[nk]): + kpoints_full_i[nk].append(k_bz) + kpoints_full.append(new_k) + kpoints_indexes.append(nk) + symmetry_indexes.append(ns) + + #calculate the weights of each of the kpoints in the irreducible brillouin zone + self.full_nkpoints = len(kpoints_full) + weights = np.zeros([self.nkpoints]) + for nk in kpoints_full_i: + weights[nk] = float(len(kpoints_full_i[nk]))/self.full_nkpoints + + #set the variables + self.expanded = True + self.weights = np.array(weights) + self.kpoints_full = np.array(kpoints_full) + self.kpoints_indexes = np.array(kpoints_indexes) + self.symmetry_indexes = np.array(symmetry_indexes) + + print("%d kpoints expanded to %d"%(len(self.kpts_car),len(kpoints_full))) + + return self.kpoints_full, self.kpoints_indexes, self.symmetry_indexes + + def __str__(self): + s = "" + s += "nkpoints: %d\n"%self.nkpoints + s += "min_band: %d\n"%self.nband_min + s += "max_band: %d\n"%self.nband_max + return s + diff --git a/yambopy/dbs/rtdb.py b/yambopy/dbs/rtdb.py index 8c94b6d5..5f820fd1 100644 --- a/yambopy/dbs/rtdb.py +++ b/yambopy/dbs/rtdb.py @@ -9,274 +9,50 @@ ha2ev = 27.211396132 -def isbetween(a,b,c): - """ - Check if cartesian point c is between point a and b - """ - return np.isclose(np.linalg.norm(a-c)+np.linalg.norm(b-c)-np.linalg.norm(a-b),0,rtol=1e-05, atol=1e-06) - class YamboRTDB(object): """ - Open the RT databases and store it in a RTDB class + Open the RT databases and store it in a RTDB class. + So far treating COHERENT runs: reading polarization and carriers. """ - def __init__(self,folder='.',calc='.',save=None,referencedb='ndb.RT_reference_components',carriersdb='ndb.RT_carriers'): - # Find path with RT data - # Yambopy's realtime scripts folder-structure - if os.path.exists('%s/%s/pulse/%s'%(folder,calc,referencedb)): - self.path = '%s/%s/pulse'%(folder,calc) - # Custom path - elif os.path.exists('%s/%s/%s'%(folder,calc,referencedb)): - self.path = '%s/%s'%(folder,calc) - else: - raise ValueError('Cannot find file %s in %s/%s'%(referencedb,folder,calc)) - # Set save path - if save==None: - if os.path.exists('%s/SAVE'%folder): - self.save = '%s/SAVE'%folder - else: - raise ValueError('Cannot find SAVE in folder %s'%folder) - else: - if os.path.exists(save): - self.save = save - else: - raise ValueError('Cannot find SAVE in folder %s'%save) - - self.referencedb = referencedb - self.carriersdb = carriersdb + def __init__(self,folder='.',calc='.',observablesdb='ndb.RT_OBSERVABLES',carriersdb='ndb.RT_carriers'): + # Find path with RT data + obspath = '%s/%s/%s'%(folder,calc,observablesdb) + carrpath = '%s/%s/%s'%(folder,calc,carriersdb) - #read save for symmetries try: - filename = '%s/ns.db1'%self.save - database = Dataset(filename) + data_obs= Dataset(obspath) except: - raise ValueError( "Error reading %s database"%filename ) - self.alat = database.variables['LATTICE_PARAMETER'][:].T - self.lat = database.variables['LATTICE_VECTORS'][:].T - self.sym_car = database.variables['SYMMETRY'][:] - dimensions = database.variables['DIMENSIONS'][:] - self.time_rev = dimensions[9] - database.close() - - #read reference database - database = Dataset("%s/%s"%(self.path,referencedb)) - self.nband_min, self.nband_max, self.nkpoints = database.variables['RT_vars'][:].astype(int) - self.nbands = self.nband_max - self.nband_min + 1 - database.close() + raise ValueError("Error reading OBSERVABLES database at %s"%obspath) - #get energies of bands - database = Dataset("%s/%s"%(self.path,carriersdb)) - self.eigenvalues = database.variables['RT_carriers_E_bare'][:].reshape([self.nkpoints,self.nbands])*ha2ev - - #get kpoints coordinates - self.kpts_iku = database.variables['RT_kpt'][:].T#.reshape([self.nkpoints,3]) - - database.close() - - #get a list of symmetries with time reversal - nsym = len(self.sym_car) - - #caclulate the reciprocal lattice - self.rlat = rec_lat(self.lat) - self.nsym = len(self.sym_car) - - #convert form internal yambo units to cartesian lattice units - self.kpts_car = np.array([ k/self.alat for k in self.kpts_iku ]) - #convert cartesian transformations to reduced transformations - inv = np.linalg.inv - self.sym_rlu = np.zeros([self.nsym,3,3]) - for n,s in enumerate(self.sym_car): - a = np.dot(s.T,inv(self.rlat)) - self.sym_rlu[n] = np.dot(inv(self.lat.T),a) - - #convert cartesian transformations to reciprocal transformations - self.sym_rec = np.zeros([self.nsym,3,3]) - for n,s in enumerate(self.sym_car): - self.sym_rec[n] = inv(s).T + try: + data_carr= Dataset(carrpath) + except: + raise ValueError("Error reading CARRIERS database at %s"%carrpath) - #read the databases - self.readDB() - #integrate the occupations - self.integrate() + self.read_observables(data_obs) + self.read_carriers(data_carr) - #status - self.expanded = False + data_obs.close() + data_carr.close() - def readDB(self): + def read_observables(self,database): """ + Read polarization """ + pol = database.variables['Polarization'] + pol = np.array(pol).T + pol = pol[0] + 1j*pol[1] + self.polarization = pol.real #Real part only - #get how many rt databases exist - files = [ filename for filename in os.listdir(self.path) if 'ndb.RT_carriers_Time' in filename] - print("Number of RT carrier files:", len(files)) - - # sorting - units = {'as':1e-18,'fs':1e-15,'ps':1e-12} - s = [] - for filename in files: - for unit in list(units.keys()): - if unit in filename: - factor = units[unit] - s.append((float(re.findall("\d+\.\d+", filename)[0])*factor,filename)) - ordered_files=sorted(s) - self.ntimes = len(ordered_files) - - #read all of them - self.RT_carriers_delta_f = np.zeros([self.ntimes,self.nkpoints,self.nbands]) - #self.RT_carriers_dE_Self_Energy = np.zeros([self.ntimes,self.nbands,self.nkpoints]) - #self.RT_carriers_dE_V_xc = np.zeros([self.ntimes,self.nbands,self.nkpoints]) - self.times = [ time for time,filename in ordered_files] - - for n,(time,filename) in enumerate(ordered_files): - - #open database for each k-point - database = Dataset("%s/%s"%(self.path,filename)) - - self.RT_carriers_delta_f[n] = database.variables['RT_carriers_delta_f'][:].reshape([self.nkpoints,self.nbands]) - - #self.RT_carriers_dE_Self_Energy[n] = database.variables['RT_carriers_dE_Self_Energy'][:].reshape([self.nkpoints,self.nbands]) - #self.RT_carriers_dE_V_xc[n] = database.variables['RT_carriers_dE_V_xc'][:].reshape([self.nbands,self.nkpoints]) - - #close database - database.close() - - def integrate(self): - self.occupations = np.zeros([self.ntimes,self.nkpoints,self.nbands]) - - for t in range(0,self.ntimes): - - #"delta_f" is df(t)-df(t0), so total occupation - self.occupations[t] = self.RT_carriers_delta_f[t] - - def get_path(self,path,kpts=None): - """ Obtain a list of indexes and kpoints that belong to the regular mesh + def read_carriers(self,database): """ - if kpts is None: - kpts, nks, nss = self.expand_kpts() - else: - nks = list(range(len(kpts))) - - #points in cartesian coordinates - path_car = red_car(path, self.rlat) - - #find the points along the high symmetry lines - distance = 0 - bands_kpoints = [] - bands_indexes = [] - - #for all the paths - for k in range(len(path)-1): - - # store here all the points in the path - # key: has the coordinates of the kpoint rounded to 4 decimal places - # value: index of the kpoint - # distance to the starting kpoint - # the kpoint cordinate - kpoints_in_path = {} - - start_kpt = path_car[k] #start point of the path - end_kpt = path_car[k+1] #end point of the path - - #generate repetitions of the brillouin zone - for x,y,z in product(list(range(-1,2)),list(range(-1,2)),list(range(1))): - - #shift the brillouin zone - shift = red_car([np.array([x,y,z])],self.rlat)[0] - - #iterate over all the kpoints - for index, kpt in zip(nks,kpts): - - kpt_shift = kpt+shift #shift the kpoint - - #if the point is collinear we add it - if isbetween(start_kpt,end_kpt,kpt_shift): - key = tuple([round(kpt,4) for kpt in kpt_shift]) - value = [ index, np.linalg.norm(start_kpt-kpt_shift), kpt_shift ] - kpoints_in_path[key] = value - - #sort the points acoording to distance to the start of the path - kpoints_in_path = sorted(list(kpoints_in_path.values()),key=lambda i: i[1]) - - #for all the kpoints in the path - for index, disp, kpt in kpoints_in_path: - bands_kpoints.append( kpt ) - bands_indexes.append( index ) - #print ("%12.8lf "*3)%tuple(kpt), index - - self.bands_kpoints = bands_kpoints - self.bands_indexes = bands_indexes - self.bands_highsym_qpts = path_car - - print('Path generated using %d kpoints.'%len(bands_kpoints)) - - # Calculate distances - bands_distances = [0] - distance = 0 - for nk in range(1,len(bands_kpoints)): - distance += np.linalg.norm(bands_kpoints[nk]-bands_kpoints[nk-1]) - bands_distances.append(distance) - - self.bands_distances = bands_distances - - return bands_kpoints, bands_indexes, path_car - - def expand_kpts(self): - """ Take a list of qpoints and symmetry operations and return the full brillouin zone - with the corresponding index in the irreducible brillouin zone + Read carriers """ - #check if the kpoints were already exapnded - if self.expanded == True: return self.kpoints_full, self.kpoints_indexes, self.symmetry_indexes - - kpoints_indexes = [] - kpoints_full = [] - symmetry_indexes = [] - - #kpoints in the full brillouin zone organized per index - kpoints_full_i = {} - - #expand using symmetries - for nk,k in enumerate(self.kpts_car): - for ns,sym in enumerate(self.sym_car): - new_k = np.dot(sym,k) - - #check if the point is inside the bounds - k_red = car_red([new_k],self.rlat)[0] - k_bz = (k_red+atol)%1 - - #if the index in not in the dicitonary add a list - if nk not in kpoints_full_i: - kpoints_full_i[nk] = [] - - #if the vector is not in the list of this index add it - if not vec_in_list(k_bz,kpoints_full_i[nk]): - kpoints_full_i[nk].append(k_bz) - kpoints_full.append(new_k) - kpoints_indexes.append(nk) - symmetry_indexes.append(ns) - - #calculate the weights of each of the kpoints in the irreducible brillouin zone - self.full_nkpoints = len(kpoints_full) - weights = np.zeros([self.nkpoints]) - for nk in kpoints_full_i: - weights[nk] = float(len(kpoints_full_i[nk]))/self.full_nkpoints - - #set the variables - self.expanded = True - self.weights = np.array(weights) - self.kpoints_full = np.array(kpoints_full) - self.kpoints_indexes = np.array(kpoints_indexes) - self.symmetry_indexes = np.array(symmetry_indexes) - - print("%d kpoints expanded to %d"%(len(self.kpts_car),len(kpoints_full))) - - return self.kpoints_full, self.kpoints_indexes, self.symmetry_indexes - def __str__(self): s = "" - s += "nkpoints: %d\n"%self.nkpoints - s += "min_band: %d\n"%self.nband_min - s += "max_band: %d\n"%self.nband_max + s += "times: %d\n"%self.polarization.shape[1] return s diff --git a/yambopy/rt/rt_timestep_optimize.py b/yambopy/rt/rt_timestep_optimize.py index 5b945be4..e460d950 100644 --- a/yambopy/rt/rt_timestep_optimize.py +++ b/yambopy/rt/rt_timestep_optimize.py @@ -57,23 +57,30 @@ def FIND_values(self): def COMPUTE_dipoles(self,DIP_folder='dipoles'): """ - Compute the dipoles once and for all + Compute the dipoles once and for all: + In order for the dipoles to be compatible with a negf run + [a default optics run does not produce compatible dipoles], + the 'negf' argument is appended which causes the calculation to crash + *after* the dipoles are computed. """ - ydipoles = YamboIn() - ydipoles.arguments.append('dipoles') - #ydipoles.arguments.append('negf') - ydipoles['DIP_ROLEs'] = self.yin['DIP_ROLEs'] - ydipoles['DIP_CPU'] = self.yin['DIP_CPU'] - ydipoles['HARRLvcs'] = self.yin['HARRLvcs'] - ydipoles['DipBands'] = self.yin['DipBands'] - ydipoles.write('%s/dipoles.in'%self.RUN_path) - print("Running dipoles...") - shell = self.scheduler() - shell.add_command('cd %s'%self.RUN_path) - #THIS must be replaced by a more advanced submission method - shell.add_command('%s -F dipoles.in -J %s -C %s 2> %s.log'%(self.yambo_rt,DIP_folder,DIP_folder,DIP_folder)) - shell.run() - shell.clean() + if not os.path.isfile('%s/ndb.dipoles'%DIP_folder): + ydipoles = YamboIn() + ydipoles.arguments.append('dipoles') + ydipoles.arguments.append('negf') + ydipoles['DIP_ROLEs'] = self.yin['DIP_ROLEs'] + ydipoles['DIP_CPU'] = self.yin['DIP_CPU'] + ydipoles['DipBands'] = self.yin['DipBands'] + ydipoles.write('%s/dipoles.in'%self.RUN_path) + print("Running dipoles...") + shell = self.scheduler() + shell.add_command('cd %s'%self.RUN_path) + #THIS must be replaced by a more advanced submission method + shell.add_command('%s -F dipoles.in -J %s -C %s 2> %s.log'%(self.yambo_rt,DIP_folder,DIP_folder,DIP_folder)) + shell.run() + shell.clean() + else: + print("Dipoles found.") + self.DIP_folder = DIP_folder def RUN_convergence(self,conv): @@ -94,3 +101,8 @@ def run(filename): shell.clean() self.yin.optimize(conv,folder=self.RUN_path,run=run,ref_run=False) + + #def READ_output() + #""" + #Read carriers and polarization data + #""" From 2ac1f82c3d71b69d1199f4aba132647fc240b9bd Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Tue, 12 May 2020 21:35:46 +0200 Subject: [PATCH 117/497] Addtions: - YamboRTDB: now reads output carriers database as well (to check for N_e-N_h) - RTOptimize: now automatically plots the polarizations after the convergence run in a separate folder (plots to be refined) --- yambopy/dbs/rtdb.py | 5 ++- yambopy/rt/rt_timestep_optimize.py | 60 +++++++++++++++++++++++++++--- 2 files changed, 58 insertions(+), 7 deletions(-) diff --git a/yambopy/dbs/rtdb.py b/yambopy/dbs/rtdb.py index 5f820fd1..e6a69a4c 100644 --- a/yambopy/dbs/rtdb.py +++ b/yambopy/dbs/rtdb.py @@ -15,7 +15,7 @@ class YamboRTDB(object): So far treating COHERENT runs: reading polarization and carriers. """ - def __init__(self,folder='.',calc='.',observablesdb='ndb.RT_OBSERVABLES',carriersdb='ndb.RT_carriers'): + def __init__(self,folder='.',calc='.',observablesdb='ndb.RT_OBSERVABLES',carriersdb='ndb.output_carriers'): # Find path with RT data obspath = '%s/%s/%s'%(folder,calc,observablesdb) carrpath = '%s/%s/%s'%(folder,calc,carriersdb) @@ -48,8 +48,9 @@ def read_observables(self,database): def read_carriers(self,database): """ - Read carriers + Read output carriers """ + self.diff_carriers = database.variables['carriers_values'][:,1] #Only N_e-N_h def __str__(self): s = "" diff --git a/yambopy/rt/rt_timestep_optimize.py b/yambopy/rt/rt_timestep_optimize.py index e460d950..4a178134 100644 --- a/yambopy/rt/rt_timestep_optimize.py +++ b/yambopy/rt/rt_timestep_optimize.py @@ -27,12 +27,16 @@ def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time self.RUN_path = RUN_path self.yambo_rt = yambo_rt + self.ref_time = 30. #Simulation duration (fs) after field ends. + self.create_folder_structure(SAVE_path) self.COMPUTE_dipoles() conv = self.FIND_values() self.RUN_convergence(conv) + self.PLOT_output() + def create_folder_structure(self,SAVE_path): if not os.path.isdir(self.RUN_path): @@ -50,9 +54,22 @@ def create_folder_structure(self,SAVE_path): def FIND_values(self): """ - Determine time step values to be run. + Determine time step values to be run and simulation lengths. """ - conv = { 'RTstep': [[1,5,10,11,12,15],'as'] } #Hardcoded. TO DO: dynamical. + #QSSIN field type to implement + if self.yin['Field1_kind']=="DELTA": + print("Field kind: DELTA") + NETime = self.ref_time + self.yin['NETime'] = [ NETime, 'fs' ] + + self.time_steps = [5,10,11,12,15] #Hardcoded. To do: dynamical + conv = { 'RTstep': [[1,5,10,11,12,15],'as'] } + + from math import floor + ts_fs = np.array(self.time_steps)/1000. + itimes = np.array([ floor( NETime / ts ) + 1 for ts in ts_fs ]) + self.times=np.array([ [it*ts_fs[i] for it in range(itimes[i])] for i in range(len(ts_fs)) ]) + return conv def COMPUTE_dipoles(self,DIP_folder='dipoles'): @@ -63,7 +80,7 @@ def COMPUTE_dipoles(self,DIP_folder='dipoles'): the 'negf' argument is appended which causes the calculation to crash *after* the dipoles are computed. """ - if not os.path.isfile('%s/ndb.dipoles'%DIP_folder): + if not os.path.isfile('%s/%s/ndb.dipoles'%(self.RUN_path,DIP_folder)): ydipoles = YamboIn() ydipoles.arguments.append('dipoles') ydipoles.arguments.append('negf') @@ -88,6 +105,8 @@ def RUN_convergence(self,conv): Run the yambo_rt calculations """ print("Running RT time step convergence...") + + RToutput = [] def run(filename): """ Function to be called by the optimize function """ folder = filename.split('.')[0] @@ -100,9 +119,40 @@ def run(filename): shell.run() shell.clean() + out_dir = '%s/%s'%(self.RUN_path,folder) + RToutput.append(YamboRTDB(calc=out_dir)) #Read output + self.yin.optimize(conv,folder=self.RUN_path,run=run,ref_run=False) + self.RToutput = RToutput - #def READ_output() + #def ANALYSE_output(): #""" - #Read carriers and polarization data + #Analyse carriers and polarization data to get optimal time step #""" + def PLOT_output(self,save_dir='plots'): + """ + Generic plots generated by default, to be accessed by the user + """ + import matplotlib.pyplot as plt + + print("Plotting results.") + out_dir = '%s/%s'%(self.RUN_path,save_dir) + if not os.path.isdir(out_dir): + shell = self.scheduler() + shell.add_command('mkdir -p %s'%out_dir) + shell.run() + shell.clean() + + + for ts in range(len(self.RToutput)): + + times = self.times[ts] + pol = self.RToutput[ts].polarization + plt.figure() + ax = plt.gca() + ax.plot(times, pol[0], '-', label='pol-x') + plt.legend() + + plt.savefig('%s/polarizations_%das.png'%(out_dir,self.time_steps[ts]),format='png',dpi=150) + + From 58bebd8a0af22b8888908659afdc5e7dacb3e961 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Wed, 13 May 2020 17:08:09 +0200 Subject: [PATCH 118/497] Finished plotting function for time steps convergence. --- yambopy/rt/rt_timestep_optimize.py | 39 ++++++++++++++++++++++++------ 1 file changed, 31 insertions(+), 8 deletions(-) diff --git a/yambopy/rt/rt_timestep_optimize.py b/yambopy/rt/rt_timestep_optimize.py index 4a178134..a99a387d 100644 --- a/yambopy/rt/rt_timestep_optimize.py +++ b/yambopy/rt/rt_timestep_optimize.py @@ -143,16 +143,39 @@ def PLOT_output(self,save_dir='plots'): shell.run() shell.clean() - + time_steps = self.time_steps + lwidth=0.8 + ts_colors = ['blue','green','red','orange','cyan'] #Hardcoded. Put color scale + # Plot for each time step for ts in range(len(self.RToutput)): times = self.times[ts] pol = self.RToutput[ts].polarization - plt.figure() - ax = plt.gca() - ax.plot(times, pol[0], '-', label='pol-x') - plt.legend() - + pol_sq = pol[0]*pol[0] + pol[1]*pol[1] + pol[2]*pol[2] + f, (axes) = plt.subplots(4,1,sharex=True) + axes[0].plot(times, pol[0], '-', lw=lwidth, color='blue', label='pol-x') + axes[1].plot(times, pol[1], '-', lw=lwidth, color='green', label='pol-y') + axes[2].plot(times, pol[2], '-', lw=lwidth, color='red', label='pol-z') + axes[3].plot(times, pol_sq, '-', lw=lwidth, color='orange',label='|pol|^2') + for ax in axes: + ax.axhline(0.,lw=0.5,color='gray',zorder=-5) + ax.legend(loc='upper left') + f.tight_layout() + plt.savefig('%s/polarizations_%das.png'%(out_dir,self.time_steps[ts]),format='png',dpi=150) - - + # Plot for all time steps + f, (axes) = plt.subplots(4,1,sharex=True) + for ts in range(len(self.RToutput)): + times = self.times[ts] + pol = self.RToutput[ts].polarization + pol_sq = pol[0]*pol[0] + pol[1]*pol[1] + pol[2]*pol[2] + axes[0].plot(times, pol[0], '-', lw=lwidth, color=ts_colors[ts], label=time_steps[ts]) + axes[1].plot(times, pol[1], '-', lw=lwidth, color=ts_colors[ts], label=time_steps[ts]) + axes[2].plot(times, pol[2], '-', lw=lwidth, color=ts_colors[ts], label=time_steps[ts]) + axes[3].plot(times, pol_sq, '-', lw=lwidth, color=ts_colors[ts], label=time_steps[ts]) + for ax in axes: + ax.axhline(0.,lw=0.5,color='gray',zorder=-5) + #ax.legend(loc='upper left') + f.tight_layout() + + plt.savefig('%s/polarizations_comparison.png'%out_dir,format='png',dpi=150) From b18f3d0282f242a3301e0918d018765e5905bd50 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Thu, 14 May 2020 19:38:39 +0200 Subject: [PATCH 119/497] Additions: - Updated tutorial information to allow any user to run time step optimization. - Added support for QSSIN laser kind - Removed hardcoded generation of time steps and number of simulations and replaced with custom ones (optional: default values are provided) --- tutorial/real-time/optimize_time_step.py | 4 +- tutorial/real-time_tutorial.md | 26 ++++++++- yambopy/rt/rt_setup.py | 2 +- yambopy/rt/rt_timestep_optimize.py | 67 +++++++++++++++++------- 4 files changed, 77 insertions(+), 22 deletions(-) diff --git a/tutorial/real-time/optimize_time_step.py b/tutorial/real-time/optimize_time_step.py index 7ef30017..1445d2ed 100644 --- a/tutorial/real-time/optimize_time_step.py +++ b/tutorial/real-time/optimize_time_step.py @@ -14,4 +14,6 @@ sys.exit(1) SAVE_path = 'database/FixSymm/SAVE' - YamboRTStep_Optimize(input_path=args.input_file,SAVE_path=SAVE_path) + #YamboRTStep_Optimize(input_path=args.input_file,SAVE_path=SAVE_path) + #YamboRTStep_Optimize(input_path=args.input_file,SAVE_path=SAVE_path,RUN_path='RT_test_SimNumber',NSimulations=7) + YamboRTStep_Optimize(input_path=args.input_file,SAVE_path=SAVE_path,RUN_path='RT_test_QSSIN',NSimulations=5) diff --git a/tutorial/real-time_tutorial.md b/tutorial/real-time_tutorial.md index 831576bd..51882af4 100644 --- a/tutorial/real-time_tutorial.md +++ b/tutorial/real-time_tutorial.md @@ -11,10 +11,32 @@ Boron Nitride REAL TIME 1. Setup the RT yambo database automatically (prepare_rt.py) - - TO RUN RT setup: python prepare_rt.py -f E_x E_y E_z -p qe_prefix + - TO RUN RT setup: call function YamboRTSetup(field_direction,prefix[,OPTIONAL VARIABLES]) + + Info on YamboRTSetup (../yambopy/rt/rt_setup.py): + + Class to run the setup for RT calculations. + Must be run outside the folder where the nscf calculation took place. + Example of use: + Generate a SAVE file with reduced symmetries: + .. code-block:: python + YamboRTSetup(FIELD_direction,QE_prefix,nscf=nscf_path,database=save_path) + + + (file already prepared: prepare_rt.py -f E_x E_y E_z -p qe_prefix) 2. Run convergence tests for time steps (optimize_time_step.py) - - TO RUN RT time step optimization: python optimize_time_step.py -F input_file_path + - TO RUN RT time step optimization: call function YamboRTStep_Optimize(input_path,SAVE_path[,OPTIONAL VARIABLES]) + + Info on YamboRTStep_Optimize (../yambopy/rt/rt_timestep_optimize.py): + + Class to run convergence tests for the RT time step. + Note: time steps must be given in as units. + Example of use: + .. code-block:: python + YamboRTStep_Optimize(input_path,SAVE_path,RUN_path) + + (file already prepared: python optimize_time_step.py -F input_file_path) diff --git a/yambopy/rt/rt_setup.py b/yambopy/rt/rt_setup.py index d4f26989..09ce20b1 100644 --- a/yambopy/rt/rt_setup.py +++ b/yambopy/rt/rt_setup.py @@ -14,7 +14,7 @@ class YamboRTSetup(): .. code-block:: python - RTSetup(FIELD_direction,QE_prefix,nscf=nscf_path,database=save_path) + YamboRTSetup(FIELD_direction,QE_prefix,nscf=nscf_path,database=save_path) TO DO: make it a command-line tool """ diff --git a/yambopy/rt/rt_timestep_optimize.py b/yambopy/rt/rt_timestep_optimize.py index a99a387d..06fa58d5 100644 --- a/yambopy/rt/rt_timestep_optimize.py +++ b/yambopy/rt/rt_timestep_optimize.py @@ -2,24 +2,30 @@ from schedulerpy import * import os +def int_round(value): + return int(round(value)) + class YamboRTStep_Optimize(): """ Class to run convergence tests for the RT time step. + Note: time steps must be given in as units. + Example of use: .. code-block:: python - RTStep_Optimize(input_path,SAVE_path,RUN_path) + YamboRTStep_Optimize(input_path,SAVE_path,RUN_path) SO FAR: creation of folder structure and running of the TD simulations - TO DO: (1) output reading; - (2) option to produce figures/plot for analysis in specific folders + TO DO: (1) output reading; DONE + (2) option to produce figures/plot for analysis in specific folders; DONE + (3) database_manager: separate class that is called if db_manager is True; prints the __str__ function of this class (to be coded) along with timestamp in specific file that is checked. If printed info are present, calculations move to a different folder, if not, file is added. If db_manager is False, this doesn't happen. Database manager can also be called with 'retrieve_info' function to display contents of file (maybe with yamboin format) (3) calculation of optimal time step(s) (4) dynamic convergence runs """ - def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time-step_optimize',yambo_rt='yambo_rt'): + def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time-step_optimize',yambo_rt='yambo_rt',TSteps_min_max=[5,25],NSimulations=5,db_manager=True): self.scheduler = Scheduler.factory input_path, input_name = input_path.rsplit('/',1) @@ -28,6 +34,8 @@ def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time self.yambo_rt = yambo_rt self.ref_time = 30. #Simulation duration (fs) after field ends. + self.TSteps_min_max = TSteps_min_max + self.NSimulations = NSimulations self.create_folder_structure(SAVE_path) @@ -56,20 +64,39 @@ def FIND_values(self): """ Determine time step values to be run and simulation lengths. """ - #QSSIN field type to implement + + #Check which laser is used if self.yin['Field1_kind']=="DELTA": print("Field kind: DELTA") - NETime = self.ref_time - self.yin['NETime'] = [ NETime, 'fs' ] - - self.time_steps = [5,10,11,12,15] #Hardcoded. To do: dynamical - conv = { 'RTstep': [[1,5,10,11,12,15],'as'] } + FieldTime = 0. + + if self.yin['Field1_kind']=="QSSIN": + print("Field kind: QSSIN") + if 'Field1_FWHM' in self.yin.variables.keys(): + if self.yin['Field1_FWHM']==0.: + print("Please use the variable Field1_FWHM to set field width (not Field1_kind)") + print("Exiting...") + exit() + else: + print("Please use the variable Field1_FWHM to set field width (not Field1_Width)") + print("Exiting...") + exit() + print("with FWHM: %f %s"%(self.yin['Field1_FWHM'][0],self.yin['Field1_FWHM'][1])) + FieldTime = 6.*self.yin['Field1_FWHM'][0] + + #Set simulations duration + NETime = FieldTime + self.ref_time + self.yin['NETime'] = [ NETime, 'fs' ] + self.NETime = NETime + print("Total duration of simulation set to: %f fs"%NETime) + + #Set time steps + nstep = (self.TSteps_min_max[1]-self.TSteps_min_max[0])/(self.NSimulations-1.) + self.time_steps=[int_round(self.TSteps_min_max[0]+nstep*i) for i in range(self.NSimulations)] + if self.time_steps[-1] != self.TSteps_min_max[-1]: + self.TSteps_min_max[-1]==self.time_step[-1] + conv = { 'RTstep': [ [self.time_steps[0]]+self.time_steps,'as'] } - from math import floor - ts_fs = np.array(self.time_steps)/1000. - itimes = np.array([ floor( NETime / ts ) + 1 for ts in ts_fs ]) - self.times=np.array([ [it*ts_fs[i] for it in range(itimes[i])] for i in range(len(ts_fs)) ]) - return conv def COMPUTE_dipoles(self,DIP_folder='dipoles'): @@ -122,6 +149,8 @@ def run(filename): out_dir = '%s/%s'%(self.RUN_path,folder) RToutput.append(YamboRTDB(calc=out_dir)) #Read output + print("Running %d simulations for time steps from %d to %d as"%(self.NSimulations,self.TSteps_min_max[0],self.TSteps_min_max[1])) + self.yin.optimize(conv,folder=self.RUN_path,run=run,ref_run=False) self.RToutput = RToutput @@ -145,13 +174,14 @@ def PLOT_output(self,save_dir='plots'): time_steps = self.time_steps lwidth=0.8 - ts_colors = ['blue','green','red','orange','cyan'] #Hardcoded. Put color scale + ts_colors = plt.cm.gist_rainbow(np.linspace(0.,1.,num=self.NSimulations)) + # Plot for each time step for ts in range(len(self.RToutput)): - times = self.times[ts] pol = self.RToutput[ts].polarization pol_sq = pol[0]*pol[0] + pol[1]*pol[1] + pol[2]*pol[2] + times = np.linspace(0.,self.NETime,num=pol.shape[1]) f, (axes) = plt.subplots(4,1,sharex=True) axes[0].plot(times, pol[0], '-', lw=lwidth, color='blue', label='pol-x') axes[1].plot(times, pol[1], '-', lw=lwidth, color='green', label='pol-y') @@ -166,9 +196,10 @@ def PLOT_output(self,save_dir='plots'): # Plot for all time steps f, (axes) = plt.subplots(4,1,sharex=True) for ts in range(len(self.RToutput)): - times = self.times[ts] + pol = self.RToutput[ts].polarization pol_sq = pol[0]*pol[0] + pol[1]*pol[1] + pol[2]*pol[2] + times = np.linspace(0.,self.NETime,num=pol.shape[1]) axes[0].plot(times, pol[0], '-', lw=lwidth, color=ts_colors[ts], label=time_steps[ts]) axes[1].plot(times, pol[1], '-', lw=lwidth, color=ts_colors[ts], label=time_steps[ts]) axes[2].plot(times, pol[2], '-', lw=lwidth, color=ts_colors[ts], label=time_steps[ts]) From 88e4bfb4693ad8d8d5e42ee8ab225694589e5049 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Fri, 15 May 2020 20:25:59 +0200 Subject: [PATCH 120/497] Additions: - Improved plotting and added compared plots along field direction - Started implementation of automatic tests for convergence (2 out of 4) --- tutorial/real-time/TD_inputs/td_ip.in | 2 +- tutorial/real-time/TD_inputs/td_ip_qssin.in | 51 ++++++++ tutorial/real-time/optimize_time_step.py | 5 +- yambopy/rt/rt_timestep_optimize.py | 133 ++++++++++++++++---- 4 files changed, 164 insertions(+), 27 deletions(-) create mode 100644 tutorial/real-time/TD_inputs/td_ip_qssin.in diff --git a/tutorial/real-time/TD_inputs/td_ip.in b/tutorial/real-time/TD_inputs/td_ip.in index 8bc5c049..f736b136 100644 --- a/tutorial/real-time/TD_inputs/td_ip.in +++ b/tutorial/real-time/TD_inputs/td_ip.in @@ -42,7 +42,7 @@ Field1_Width= 0.000000 fs # [RT Field1] Width Field1_kind= "DELTA" # [RT Field1] Kind(SIN|RES|ANTIRES|GAUSS|DELTA|QSSIN) Field1_pol= "linear" # [RT Field1] Pol(linear|circular) % Field1_Dir - 0.000000 | 1.000000 | 0.000000 | # [RT Field1] Versor + 1.000000 | 0.000000 | 0.000000 | # [RT Field1] Versor % % Field1_Dir_circ 0.000000 | 1.000000 | 0.000000 | # [RT Field1] Versor_circ diff --git a/tutorial/real-time/TD_inputs/td_ip_qssin.in b/tutorial/real-time/TD_inputs/td_ip_qssin.in new file mode 100644 index 00000000..c51f7ccb --- /dev/null +++ b/tutorial/real-time/TD_inputs/td_ip_qssin.in @@ -0,0 +1,51 @@ +# +# __ __ ________ ___ __ __ _______ ______ +# /_/\/_/\ /_______/\ /__//_//_/\ /_______/\ /_____/\ +# \ \ \ \ \\::: _ \ \\::\| \| \ \\::: _ \ \\:::_ \ \ +# \:\_\ \ \\::(_) \ \\:. \ \\::(_) \/_\:\ \ \ \ +# \::::_\/ \:: __ \ \\:.\-/\ \ \\:: _ \ \\:\ \ \ \ +# \::\ \ \:.\ \ \ \\. \ \ \ \\::(_) \ \\:\_\ \ \ +# \__\/ \__\/\__\/ \__\/ \__\/ \_______\/ \_____\/ +# +# +# Version 4.5.0 Revision 18069 Hash 31233e0e7 +# Branch is testing-fulvio +# MPI Build +# http://www.yambo-code.org +# +dipoles +negf # [R] NEQ Real-time dynamics +DIP_CPU= "1 1 1" +DIP_ROLEs= "k c v" +RT_CPU= "1 1 1 1" +RT_ROLEs= "k b q qp" +HARRLvcs= 20 Ry # [HA] Hartree RL components +HXC_Potential= "IP" # [SC] SC HXC Potential +% DipBands + 3 | 6 | +% +% RTBands + 3 | 6 | # [RT] Bands +% +Integrator= "EULER RK2 RWA" # [RT] Integrator. Use keywords space separated ( "EULER/EXPn/INV" "SIMPLE/RK2/RK4/HEUN" "RWA") +PhLifeTime= 0.000000 fs # [RT] Constant Dephasing Time +RTstep= 10.00000 as # [RT] Real Time step length +NETime= 30.000000 fs # [RT] Simulation Time +% IOtime + 0.050000 | 5.000000 | 0.100000 | fs # [RT] Time between to consecutive I/O (OBSERVABLEs,CARRIERs - GF - OUTPUT) +% +% Field1_Freq + 4.5000000 | 4.5000000 | eV # [RT Field1] Frequency +% +Field1_Int= 1.E3 kWLm2 # [RT Field1] Intensity +Field1_Width= 10.000000 fs # [RT Field1] Width +Field1_FWHM = 10.00 fs +Field1_kind= "QSSIN" # [RT Field1] Kind(SIN|RES|ANTIRES|GAUSS|DELTA|QSSIN) +Field1_pol= "linear" # [RT Field1] Pol(linear|circular) +% Field1_Dir + 1.000000 | 0.000000 | 0.000000 | # [RT Field1] Versor +% +% Field1_Dir_circ + 0.000000 | 1.000000 | 0.000000 | # [RT Field1] Versor_circ +% +Field1_Tstart= 0.000000fs # [RT Field1] Initial Time diff --git a/tutorial/real-time/optimize_time_step.py b/tutorial/real-time/optimize_time_step.py index 1445d2ed..376406c2 100644 --- a/tutorial/real-time/optimize_time_step.py +++ b/tutorial/real-time/optimize_time_step.py @@ -6,6 +6,7 @@ #parse options parser = argparse.ArgumentParser(description='RT Time step optimization') parser.add_argument('-F', '--input_file',type=str,help=' RT input file',required=True) + parser.add_argument('-D', '--directory', type=str,help='RT conv directory',required=False) args = parser.parse_args() @@ -15,5 +16,5 @@ SAVE_path = 'database/FixSymm/SAVE' #YamboRTStep_Optimize(input_path=args.input_file,SAVE_path=SAVE_path) - #YamboRTStep_Optimize(input_path=args.input_file,SAVE_path=SAVE_path,RUN_path='RT_test_SimNumber',NSimulations=7) - YamboRTStep_Optimize(input_path=args.input_file,SAVE_path=SAVE_path,RUN_path='RT_test_QSSIN',NSimulations=5) + YamboRTStep_Optimize(input_path=args.input_file,SAVE_path=SAVE_path,RUN_path=args.directory) + #YamboRTStep_Optimize(input_path=args.input_file,SAVE_path=SAVE_path,RUN_path='RT_test_QSSIN_NAN',TSteps_min_max=[100,2000],NSimulations=8) diff --git a/yambopy/rt/rt_timestep_optimize.py b/yambopy/rt/rt_timestep_optimize.py index 06fa58d5..dd8f2d4c 100644 --- a/yambopy/rt/rt_timestep_optimize.py +++ b/yambopy/rt/rt_timestep_optimize.py @@ -15,17 +15,16 @@ class YamboRTStep_Optimize(): .. code-block:: python - YamboRTStep_Optimize(input_path,SAVE_path,RUN_path) - - SO FAR: creation of folder structure and running of the TD simulations - TO DO: (1) output reading; DONE - (2) option to produce figures/plot for analysis in specific folders; DONE - (3) database_manager: separate class that is called if db_manager is True; prints the __str__ function of this class (to be coded) along with timestamp in specific file that is checked. If printed info are present, calculations move to a different folder, if not, file is added. If db_manager is False, this doesn't happen. Database manager can also be called with 'retrieve_info' function to display contents of file (maybe with yamboin format) - (3) calculation of optimal time step(s) - (4) dynamic convergence runs + YamboRTStep_Optimize(input_path,SAVE_path,RUN_path,TSteps_min_max,NSimulations) + + TO DO: + (1) database_manager: separate class that is called if db_manager is True; prints the __str__ function of this class (to be coded) along with timestamp in specific file that is checked. If printed info are present, calculations move to a different folder, if not, file is added. If db_manager is False, this doesn't happen. Database manager can also be called with 'retrieve_info' function to display contents of file (maybe with yamboin format) + (2) Scheduler fit for cluster submission + (3) Replace prints with output file (dedicated class?) + (2) determination of optimal time step(s): TWO OUT OF FOUR STEPS DONE """ - def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time-step_optimize',yambo_rt='yambo_rt',TSteps_min_max=[5,25],NSimulations=5,db_manager=True): + def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time-step_optimize',yambo_rt='yambo_rt',TSteps_min_max=[5,50],NSimulations=5,db_manager=True,tol_eh=1e-6,tol_pol=1e-3): self.scheduler = Scheduler.factory input_path, input_name = input_path.rsplit('/',1) @@ -33,9 +32,11 @@ def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time self.RUN_path = RUN_path self.yambo_rt = yambo_rt - self.ref_time = 30. #Simulation duration (fs) after field ends. + self.ref_time = 30. #Simulation duration (fs) after field ends. HARDCODED. self.TSteps_min_max = TSteps_min_max self.NSimulations = NSimulations + self.tol_eh = tol_eh + self.tol_pol= tol_pol self.create_folder_structure(SAVE_path) @@ -43,6 +44,7 @@ def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time conv = self.FIND_values() self.RUN_convergence(conv) + self.ANALYSE_output() self.PLOT_output() def create_folder_structure(self,SAVE_path): @@ -84,6 +86,8 @@ def FIND_values(self): print("with FWHM: %f %s"%(self.yin['Field1_FWHM'][0],self.yin['Field1_FWHM'][1])) FieldTime = 6.*self.yin['Field1_FWHM'][0] + print("Field direction: %s"%(str(self.yin['Field1_Dir'][0]))) + #Set simulations duration NETime = FieldTime + self.ref_time self.yin['NETime'] = [ NETime, 'fs' ] @@ -134,6 +138,7 @@ def RUN_convergence(self,conv): print("Running RT time step convergence...") RToutput = [] + NaN_check = [] def run(filename): """ Function to be called by the optimize function """ folder = filename.split('.')[0] @@ -147,17 +152,73 @@ def run(filename): shell.clean() out_dir = '%s/%s'%(self.RUN_path,folder) - RToutput.append(YamboRTDB(calc=out_dir)) #Read output + #Read output + RTDB = YamboRTDB(calc=out_dir) + RToutput_no_nan, NaN_test = self.check_nan(RTDB) + NaN_check.append(NaN_test) + RToutput.append(RToutput_no_nan) print("Running %d simulations for time steps from %d to %d as"%(self.NSimulations,self.TSteps_min_max[0],self.TSteps_min_max[1])) self.yin.optimize(conv,folder=self.RUN_path,run=run,ref_run=False) self.RToutput = RToutput + self.NaN_check = NaN_check + + def check_nan(self,RTDB): + """ + Check computed polarizations for NaN values. + """ + NaN_test = True + if np.isnan(RTDB.polarization).any(): + RTDB.polarization = np.nan_to_num(RTDB.polarization) + Nan_test = False + print("[WARNING] Yambo produced NaN values during this run") + + return RTDB, NaN_test + + def ANALYSE_output(self): + """ + Driver to analyse output and provide a suggestion for an optimal time step. + - There are two values of tolerance: one for carriers, one for polarization + - Four increasingly stringent checks are performed: + [1] NaN check to exclude botched runs + [2] Conservation of electron number check + [3] Error check of |pol|^2 (assuming lowest time step as reference) + [4] Error check of pol along the field direction + """ + print("---------- ANALYSIS ----------") + list_passed = [ts for ts,sim in enumerate(self.NaN_check) if sim] + print("[1] NaN test:") + print(" Passed by %d out of %d."%(len(list_passed),self.NSimulations)) + eh_check = self.electron_conservation_test(list_passed) + list_passed = [ts for ts,sim in enumerate(eh_check) if sim] + print("[2] Conservation of electron number test (tol=%.0e):"%self.tol_eh) + print(" Passed by %d out of %d."%(len(list_passed),self.NSimulations)) + #pol2_check = self.pol_squared_error_test(list_passed) + print("Based on the analysis, the suggested time step is: ") + if len(list_passed)==0.: + print("### NONE of the time step values considered passed the tests!") + print("### Consider decreasing the time steps and trying again.") + else: + print("### %d as ###"%self.time_steps[list_passed[-1]]) + print("------------------------------") + + def electron_conservation_test(self,sims): + """ + Tests if elements of diff_carriers are greater than tolerance. + If any of them is, then the simulation in question has not passed the eh_test. + """ + eh_check = [] + for ts in sims: + eh_test = True + eh_carriers = np.greater(self.RToutput[ts].diff_carriers,self.tol_eh) + if any(eh_carriers): eh_test = False + eh_check.append(eh_test) + return eh_check + + #def pol_squared_error_test(self,sims): + - #def ANALYSE_output(): - #""" - #Analyse carriers and polarization data to get optimal time step - #""" def PLOT_output(self,save_dir='plots'): """ Generic plots generated by default, to be accessed by the user @@ -177,7 +238,7 @@ def PLOT_output(self,save_dir='plots'): ts_colors = plt.cm.gist_rainbow(np.linspace(0.,1.,num=self.NSimulations)) # Plot for each time step - for ts in range(len(self.RToutput)): + for ts in range(self.NSimulations): pol = self.RToutput[ts].polarization pol_sq = pol[0]*pol[0] + pol[1]*pol[1] + pol[2]*pol[2] @@ -193,20 +254,44 @@ def PLOT_output(self,save_dir='plots'): f.tight_layout() plt.savefig('%s/polarizations_%das.png'%(out_dir,self.time_steps[ts]),format='png',dpi=150) + # Plot for all time steps f, (axes) = plt.subplots(4,1,sharex=True) - for ts in range(len(self.RToutput)): + for ts in range(self.NSimulations): + label = '%das'%time_steps[ts] pol = self.RToutput[ts].polarization pol_sq = pol[0]*pol[0] + pol[1]*pol[1] + pol[2]*pol[2] times = np.linspace(0.,self.NETime,num=pol.shape[1]) - axes[0].plot(times, pol[0], '-', lw=lwidth, color=ts_colors[ts], label=time_steps[ts]) - axes[1].plot(times, pol[1], '-', lw=lwidth, color=ts_colors[ts], label=time_steps[ts]) - axes[2].plot(times, pol[2], '-', lw=lwidth, color=ts_colors[ts], label=time_steps[ts]) - axes[3].plot(times, pol_sq, '-', lw=lwidth, color=ts_colors[ts], label=time_steps[ts]) - for ax in axes: - ax.axhline(0.,lw=0.5,color='gray',zorder=-5) - #ax.legend(loc='upper left') + axes[0].plot(times, pol[0], '-', lw=lwidth, color=ts_colors[ts], label=label) + axes[1].plot(times, pol[1], '-', lw=lwidth, color=ts_colors[ts], label=label) + axes[2].plot(times, pol[2], '-', lw=lwidth, color=ts_colors[ts], label=label) + axes[3].plot(times, pol_sq, '-', lw=lwidth, color=ts_colors[ts], label=label) + handles, labels = axes[3].get_legend_handles_labels() + for ax in axes: ax.axhline(0.,lw=0.5,color='gray',zorder=-5) + + f.legend(handles, labels, loc='center right') f.tight_layout() plt.savefig('%s/polarizations_comparison.png'%out_dir,format='png',dpi=150) + + # Plot for all time steps along field direction + field = self.yin['Field1_Dir'] + if field[0]!=0.: dr,pol_label=[0,'pol-x'] + elif field[1]!=0.: dr,pol_label=[0,'pol-y'] + elif field[2]!=0.: dr,pol_label=[0,'pol-z'] + else: dr,pol_label=[0,'pol-x'] + f, (axes) = plt.subplots(self.NSimulations,1,sharex=True) + for ts in range(self.NSimulations): + + pol = self.RToutput[ts].polarization + times = np.linspace(0.,self.NETime,num=pol.shape[1]) + pol_ts_label = "%s_%das"%(pol_label,time_steps[ts]) + axes[ts].plot(times, pol[dr], '-', lw=lwidth, color=ts_colors[ts], label=pol_ts_label) + for ax in axes: + ax.axhline(0.,lw=0.5,color='gray',zorder=-5) + ax.legend(loc='upper left') + f.tight_layout() + + plt.savefig('%s/polarizations_field_direction.png'%out_dir,format='png',dpi=150) + From 3de060fe4cfa48f5591ad5031754dfb055dc97f1 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 18 May 2020 13:31:24 +0200 Subject: [PATCH 121/497] Additions: - Time step tests on polarization and polarization squared based on relative error of binned averages. Extensive testing to be performed to assess if this is a reliable way to evaluate time step convergence. --- yambopy/rt/rt_timestep_optimize.py | 82 ++++++++++++++++++++++++++---- 1 file changed, 72 insertions(+), 10 deletions(-) diff --git a/yambopy/rt/rt_timestep_optimize.py b/yambopy/rt/rt_timestep_optimize.py index dd8f2d4c..7a625fd2 100644 --- a/yambopy/rt/rt_timestep_optimize.py +++ b/yambopy/rt/rt_timestep_optimize.py @@ -5,6 +5,25 @@ def int_round(value): return int(round(value)) +def is_exactly_divisible(num,den,step=0): + num_test = num - step + if num_test % den ==0: + return num_test,step + else: + step_new = step+1 + return is_exactly_divisible(num,den,step=step_new) + +def relative_error(values,reference,tol): + """ + Computes relative error (as deviation from reference) of values. + """ + err = 0. + for iv,value in enumerate(values): + err_tmp = ( (value-reference[iv])/tol )**2. + err += err_tmp + global_error = np.sqrt( err/len(values) ) + return global_error + class YamboRTStep_Optimize(): """ Class to run convergence tests for the RT time step. @@ -21,10 +40,9 @@ class YamboRTStep_Optimize(): (1) database_manager: separate class that is called if db_manager is True; prints the __str__ function of this class (to be coded) along with timestamp in specific file that is checked. If printed info are present, calculations move to a different folder, if not, file is added. If db_manager is False, this doesn't happen. Database manager can also be called with 'retrieve_info' function to display contents of file (maybe with yamboin format) (2) Scheduler fit for cluster submission (3) Replace prints with output file (dedicated class?) - (2) determination of optimal time step(s): TWO OUT OF FOUR STEPS DONE """ - def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time-step_optimize',yambo_rt='yambo_rt',TSteps_min_max=[5,50],NSimulations=5,db_manager=True,tol_eh=1e-6,tol_pol=1e-3): + def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time-step_optimize',yambo_rt='yambo_rt',TSteps_min_max=[5,50],NSimulations=5,db_manager=True,tol_eh=1e-6,tol_pol=1e-4): self.scheduler = Scheduler.factory input_path, input_name = input_path.rsplit('/',1) @@ -194,7 +212,15 @@ def ANALYSE_output(self): list_passed = [ts for ts,sim in enumerate(eh_check) if sim] print("[2] Conservation of electron number test (tol=%.0e):"%self.tol_eh) print(" Passed by %d out of %d."%(len(list_passed),self.NSimulations)) - #pol2_check = self.pol_squared_error_test(list_passed) + pol_sq_check = self.pol_error_test(list_passed,which_pol='pol_sq') + list_passed = [ts for ts,sim in enumerate(pol_sq_check) if sim] + print("[3] Error in |pol|^2 test (tol=%.0e):"%self.tol_pol) + print(" Passed by %d out of %d."%(len(list_passed),self.NSimulations)) + pol_x_check = self.pol_error_test(list_passed,which_pol='pol_along_field') + list_passed = [ts for ts,sim in enumerate(pol_x_check) if sim] + print("[4] Error in pol along field test (tol=%.0e):"%self.tol_pol) + print(" Passed by %d out of %d."%(len(list_passed),self.NSimulations)) + print(" ") print("Based on the analysis, the suggested time step is: ") if len(list_passed)==0.: print("### NONE of the time step values considered passed the tests!") @@ -216,8 +242,48 @@ def electron_conservation_test(self,sims): eh_check.append(eh_test) return eh_check - #def pol_squared_error_test(self,sims): - + def pol_error_test(self,sims,which_pol): + """ + Bins the pol array into 5 fs intervals after the laser, computes the means + of the various bins, and compares them to the means of the reference time step. + The test is passed if all the means are within tolerance. + """ + #Set up binning for different lasers, time steps + ratio_laser = self.ref_time/self.NETime + n_bins = int(self.ref_time/5) #[WARNING] self.ret_time must be in fs and divisible by 5 + bins_average = np.zeros([len(sims),n_bins]) + for i,ts in enumerate(sims): + pol = self.RToutput[ts].polarization + if which_pol == 'pol_sq': # Test for |pol|^2 + pol_analyse = pol[0]*pol[0] + pol[1]*pol[1] + pol[2]*pol[2] + if which_pol == 'pol_along_field': # Test for pol along field + dr, _ = self.pol_along_field() + pol_analyse = pol[dr] + l_tmp = len(pol_analyse) + cut_pol = int_round((1.-ratio_laser)*l_tmp) + l_pol = len(pol_analyse[cut_pol:]) + new_l, steps = is_exactly_divisible(l_pol,n_bins) + + #Do the binning and compute the mean + bins_ts = pol_analyse[cut_pol+steps:].reshape(-1,n_bins) + bins_average[i]=bins_ts.mean(axis=0) + + #Perform the test + pol_check = [] + for i in range(len(sims)): + error = relative_error(bins_average[i],bins_average[0],self.tol_pol) + if error< 1.: pol_check.append(True) + else: pol_check.append(False) + + return pol_check + + def pol_along_field(self): + field = self.yin['Field1_Dir'] + if field[0]!=0.: dr,pol_label=[0,'pol-x'] + elif field[1]!=0.: dr,pol_label=[0,'pol-y'] + elif field[2]!=0.: dr,pol_label=[0,'pol-z'] + else: dr,pol_label=[0,'pol-x'] + return dr,pol_label def PLOT_output(self,save_dir='plots'): """ @@ -276,11 +342,7 @@ def PLOT_output(self,save_dir='plots'): plt.savefig('%s/polarizations_comparison.png'%out_dir,format='png',dpi=150) # Plot for all time steps along field direction - field = self.yin['Field1_Dir'] - if field[0]!=0.: dr,pol_label=[0,'pol-x'] - elif field[1]!=0.: dr,pol_label=[0,'pol-y'] - elif field[2]!=0.: dr,pol_label=[0,'pol-z'] - else: dr,pol_label=[0,'pol-x'] + dr, pol_label = self.pol_along_field() f, (axes) = plt.subplots(self.NSimulations,1,sharex=True) for ts in range(self.NSimulations): From dac388acbf6f65bfaaf7d126764b4837f2dc47f4 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Wed, 20 May 2020 13:14:57 +0200 Subject: [PATCH 122/497] Additions: - Added overflow check and modified electron conservation check To do: - Output class - Better polarization check - Dynamic convergence? --- tutorial/real-time/TD_inputs/td_ip.in | 2 +- yambopy/dbs/rtdb.py | 8 ++++++-- yambopy/rt/rt_timestep_optimize.py | 29 +++++++++++++++++---------- 3 files changed, 25 insertions(+), 14 deletions(-) diff --git a/tutorial/real-time/TD_inputs/td_ip.in b/tutorial/real-time/TD_inputs/td_ip.in index f736b136..919279f4 100644 --- a/tutorial/real-time/TD_inputs/td_ip.in +++ b/tutorial/real-time/TD_inputs/td_ip.in @@ -27,7 +27,7 @@ HXC_Potential= "IP" # [SC] SC HXC Potential % RTBands 3 | 6 | # [RT] Bands % -Integrator= "EULER RK2 RWA" # [RT] Integrator. Use keywords space separated ( "EULER/EXPn/INV" "SIMPLE/RK2/RK4/HEUN" "RWA") +Integrator= "EULER RK2" # [RT] Integrator. Use keywords space separated ( "EULER/EXPn/INV" "SIMPLE/RK2/RK4/HEUN" "RWA") PhLifeTime= 0.000000 fs # [RT] Constant Dephasing Time RTstep= 10.00000 as # [RT] Real Time step length NETime= 30.000000 fs # [RT] Simulation Time diff --git a/yambopy/dbs/rtdb.py b/yambopy/dbs/rtdb.py index e6a69a4c..296b2657 100644 --- a/yambopy/dbs/rtdb.py +++ b/yambopy/dbs/rtdb.py @@ -50,8 +50,12 @@ def read_carriers(self,database): """ Read output carriers """ - self.diff_carriers = database.variables['carriers_values'][:,1] #Only N_e-N_h - + self.diff_carriers = database.variables['carriers_values'][:,1] + self.hole_carriers = database.variables['carriers_values'][:,2] + self.elec_carriers = database.variables['carriers_values'][:,3] + #Ratio between carrier difference and average + self.ratio_carriers = self.diff_carriers/(0.5*(self.hole_carriers+self.elec_carriers)) + def __str__(self): s = "" s += "times: %d\n"%self.polarization.shape[1] diff --git a/yambopy/rt/rt_timestep_optimize.py b/yambopy/rt/rt_timestep_optimize.py index 7a625fd2..b7ba9d71 100644 --- a/yambopy/rt/rt_timestep_optimize.py +++ b/yambopy/rt/rt_timestep_optimize.py @@ -1,6 +1,7 @@ from yambopy import * from schedulerpy import * import os +overflow = 1e8 def int_round(value): return int(round(value)) @@ -42,7 +43,7 @@ class YamboRTStep_Optimize(): (3) Replace prints with output file (dedicated class?) """ - def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time-step_optimize',yambo_rt='yambo_rt',TSteps_min_max=[5,50],NSimulations=5,db_manager=True,tol_eh=1e-6,tol_pol=1e-4): + def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time-step_optimize',yambo_rt='yambo_rt',TSteps_min_max=[5,50],NSimulations=5,db_manager=True,tol_eh=1e-4,tol_pol=1e-4): self.scheduler = Scheduler.factory input_path, input_name = input_path.rsplit('/',1) @@ -116,9 +117,9 @@ def FIND_values(self): nstep = (self.TSteps_min_max[1]-self.TSteps_min_max[0])/(self.NSimulations-1.) self.time_steps=[int_round(self.TSteps_min_max[0]+nstep*i) for i in range(self.NSimulations)] if self.time_steps[-1] != self.TSteps_min_max[-1]: - self.TSteps_min_max[-1]==self.time_step[-1] + self.TSteps_min_max[-1]==self.time_steps[-1] conv = { 'RTstep': [ [self.time_steps[0]]+self.time_steps,'as'] } - + return conv def COMPUTE_dipoles(self,DIP_folder='dipoles'): @@ -187,11 +188,17 @@ def check_nan(self,RTDB): Check computed polarizations for NaN values. """ NaN_test = True - if np.isnan(RTDB.polarization).any(): - RTDB.polarization = np.nan_to_num(RTDB.polarization) - Nan_test = False + # Check for NaN + if np.isnan(RTDB.polarization).any() or np.isnan(RTDB.diff_carriers).any(): + RTDB.polarization = np.nan_to_num(RTDB.polarization) #Set to zero for plots + NaN_test = False print("[WARNING] Yambo produced NaN values during this run") - + # Check for +/-Infinity + if np.greater(np.abs(RTDB.polarization),overflow).any(): + RTDB.polarization[np.abs(RTDB.polarization)>overflow] = 0. #Set to zero for plots + NaN_test = False + print("[WARNING] Yambo produced Infinity values during this run") + return RTDB, NaN_test def ANALYSE_output(self): @@ -199,14 +206,14 @@ def ANALYSE_output(self): Driver to analyse output and provide a suggestion for an optimal time step. - There are two values of tolerance: one for carriers, one for polarization - Four increasingly stringent checks are performed: - [1] NaN check to exclude botched runs + [1] NaN and overflow check to exclude botched runs [2] Conservation of electron number check [3] Error check of |pol|^2 (assuming lowest time step as reference) [4] Error check of pol along the field direction """ print("---------- ANALYSIS ----------") list_passed = [ts for ts,sim in enumerate(self.NaN_check) if sim] - print("[1] NaN test:") + print("[1] NaN and overflow test:") print(" Passed by %d out of %d."%(len(list_passed),self.NSimulations)) eh_check = self.electron_conservation_test(list_passed) list_passed = [ts for ts,sim in enumerate(eh_check) if sim] @@ -231,13 +238,13 @@ def ANALYSE_output(self): def electron_conservation_test(self,sims): """ - Tests if elements of diff_carriers are greater than tolerance. + Tests if elements of ratio_carriers are greater than tolerance. If any of them is, then the simulation in question has not passed the eh_test. """ eh_check = [] for ts in sims: eh_test = True - eh_carriers = np.greater(self.RToutput[ts].diff_carriers,self.tol_eh) + eh_carriers = np.greater(self.RToutput[ts].ratio_carriers,self.tol_eh) if any(eh_carriers): eh_test = False eh_check.append(eh_test) return eh_check From df257845766a0f50d723e6ce14ed7db161a4b7d2 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Wed, 20 May 2020 18:00:58 +0200 Subject: [PATCH 123/497] Added IO class to print log files --- yambopy/__init__.py | 1 + yambopy/rt/rt_timestep_optimize.py | 73 ++++++++++++++++-------------- 2 files changed, 39 insertions(+), 35 deletions(-) diff --git a/yambopy/__init__.py b/yambopy/__init__.py index 28e26eb5..a32f8062 100644 --- a/yambopy/__init__.py +++ b/yambopy/__init__.py @@ -63,6 +63,7 @@ class yambopyenv(): from yambopy.io.inputfile import * from yambopy.io.outputfile import * from yambopy.io.jsonfile import * +from yambopy.io.iofile import * #bse/excitons files from yambopy.bse.excitonwf import * diff --git a/yambopy/rt/rt_timestep_optimize.py b/yambopy/rt/rt_timestep_optimize.py index b7ba9d71..a0efc19e 100644 --- a/yambopy/rt/rt_timestep_optimize.py +++ b/yambopy/rt/rt_timestep_optimize.py @@ -38,9 +38,7 @@ class YamboRTStep_Optimize(): YamboRTStep_Optimize(input_path,SAVE_path,RUN_path,TSteps_min_max,NSimulations) TO DO: - (1) database_manager: separate class that is called if db_manager is True; prints the __str__ function of this class (to be coded) along with timestamp in specific file that is checked. If printed info are present, calculations move to a different folder, if not, file is added. If db_manager is False, this doesn't happen. Database manager can also be called with 'retrieve_info' function to display contents of file (maybe with yamboin format) - (2) Scheduler fit for cluster submission - (3) Replace prints with output file (dedicated class?) + (2) New tests for polarization """ def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time-step_optimize',yambo_rt='yambo_rt',TSteps_min_max=[5,50],NSimulations=5,db_manager=True,tol_eh=1e-4,tol_pol=1e-4): @@ -58,6 +56,9 @@ def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time self.tol_pol= tol_pol self.create_folder_structure(SAVE_path) + + self.yf = YamboIO(out_name='YAMBOPY_RTStepConvergence.log',out_path=self.RUN_path,print_to_shell=True) + self.yf.IO_start() self.COMPUTE_dipoles() conv = self.FIND_values() @@ -66,6 +67,8 @@ def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time self.ANALYSE_output() self.PLOT_output() + self.yf.IO_close() + def create_folder_structure(self,SAVE_path): if not os.path.isdir(self.RUN_path): @@ -88,30 +91,30 @@ def FIND_values(self): #Check which laser is used if self.yin['Field1_kind']=="DELTA": - print("Field kind: DELTA") + self.yf.msg("Field kind: DELTA") FieldTime = 0. if self.yin['Field1_kind']=="QSSIN": - print("Field kind: QSSIN") + self.yf.msg("Field kind: QSSIN") if 'Field1_FWHM' in self.yin.variables.keys(): if self.yin['Field1_FWHM']==0.: - print("Please use the variable Field1_FWHM to set field width (not Field1_kind)") - print("Exiting...") + self.yf.msg("Please use the variable Field1_FWHM to set field width (not Field1_kind)") + self.yf.msg("Exiting...") exit() else: - print("Please use the variable Field1_FWHM to set field width (not Field1_Width)") - print("Exiting...") + self.yf.msg("Please use the variable Field1_FWHM to set field width (not Field1_Width)") + self.yf.msg("Exiting...") exit() - print("with FWHM: %f %s"%(self.yin['Field1_FWHM'][0],self.yin['Field1_FWHM'][1])) + self.yf.msg("with FWHM: %f %s"%(self.yin['Field1_FWHM'][0],self.yin['Field1_FWHM'][1])) FieldTime = 6.*self.yin['Field1_FWHM'][0] - print("Field direction: %s"%(str(self.yin['Field1_Dir'][0]))) + self.yf.msg("Field direction: %s"%(str(self.yin['Field1_Dir'][0]))) #Set simulations duration NETime = FieldTime + self.ref_time self.yin['NETime'] = [ NETime, 'fs' ] self.NETime = NETime - print("Total duration of simulation set to: %f fs"%NETime) + self.yf.msg("Total duration of simulation set to: %f fs"%NETime) #Set time steps nstep = (self.TSteps_min_max[1]-self.TSteps_min_max[0])/(self.NSimulations-1.) @@ -138,7 +141,7 @@ def COMPUTE_dipoles(self,DIP_folder='dipoles'): ydipoles['DIP_CPU'] = self.yin['DIP_CPU'] ydipoles['DipBands'] = self.yin['DipBands'] ydipoles.write('%s/dipoles.in'%self.RUN_path) - print("Running dipoles...") + self.yf.msg("Running dipoles...") shell = self.scheduler() shell.add_command('cd %s'%self.RUN_path) #THIS must be replaced by a more advanced submission method @@ -146,7 +149,7 @@ def COMPUTE_dipoles(self,DIP_folder='dipoles'): shell.run() shell.clean() else: - print("Dipoles found.") + self.yf.msg("Dipoles found.") self.DIP_folder = DIP_folder @@ -154,7 +157,7 @@ def RUN_convergence(self,conv): """ Run the yambo_rt calculations """ - print("Running RT time step convergence...") + self.yf.msg("Running RT time step convergence...") RToutput = [] NaN_check = [] @@ -162,7 +165,7 @@ def run(filename): """ Function to be called by the optimize function """ folder = filename.split('.')[0] folder = folder + conv.get('RTstep')[1] #Add time step units - print(filename,folder) + self.yf.msg('%s %s'%(filename,folder)) shell = self.scheduler() shell.add_command('cd %s'%self.RUN_path) #THIS must be replaced by a more advanced submission method @@ -177,7 +180,7 @@ def run(filename): NaN_check.append(NaN_test) RToutput.append(RToutput_no_nan) - print("Running %d simulations for time steps from %d to %d as"%(self.NSimulations,self.TSteps_min_max[0],self.TSteps_min_max[1])) + self.yf.msg("Running %d simulations for time steps from %d to %d as"%(self.NSimulations,self.TSteps_min_max[0],self.TSteps_min_max[1])) self.yin.optimize(conv,folder=self.RUN_path,run=run,ref_run=False) self.RToutput = RToutput @@ -192,12 +195,12 @@ def check_nan(self,RTDB): if np.isnan(RTDB.polarization).any() or np.isnan(RTDB.diff_carriers).any(): RTDB.polarization = np.nan_to_num(RTDB.polarization) #Set to zero for plots NaN_test = False - print("[WARNING] Yambo produced NaN values during this run") + self.yf.msg("[WARNING] Yambo produced NaN values during this run") # Check for +/-Infinity if np.greater(np.abs(RTDB.polarization),overflow).any(): RTDB.polarization[np.abs(RTDB.polarization)>overflow] = 0. #Set to zero for plots NaN_test = False - print("[WARNING] Yambo produced Infinity values during this run") + self.yf.msg("[WARNING] Yambo produced Infinity values during this run") return RTDB, NaN_test @@ -211,30 +214,30 @@ def ANALYSE_output(self): [3] Error check of |pol|^2 (assuming lowest time step as reference) [4] Error check of pol along the field direction """ - print("---------- ANALYSIS ----------") + self.yf.msg("---------- ANALYSIS ----------") list_passed = [ts for ts,sim in enumerate(self.NaN_check) if sim] - print("[1] NaN and overflow test:") - print(" Passed by %d out of %d."%(len(list_passed),self.NSimulations)) + self.yf.msg("[1] NaN and overflow test:") + self.yf.msg(" Passed by %d out of %d."%(len(list_passed),self.NSimulations)) eh_check = self.electron_conservation_test(list_passed) list_passed = [ts for ts,sim in enumerate(eh_check) if sim] - print("[2] Conservation of electron number test (tol=%.0e):"%self.tol_eh) - print(" Passed by %d out of %d."%(len(list_passed),self.NSimulations)) + self.yf.msg("[2] Conservation of electron number test (tol=%.0e):"%self.tol_eh) + self.yf.msg(" Passed by %d out of %d."%(len(list_passed),self.NSimulations)) pol_sq_check = self.pol_error_test(list_passed,which_pol='pol_sq') list_passed = [ts for ts,sim in enumerate(pol_sq_check) if sim] - print("[3] Error in |pol|^2 test (tol=%.0e):"%self.tol_pol) - print(" Passed by %d out of %d."%(len(list_passed),self.NSimulations)) + self.yf.msg("[3] Error in |pol|^2 test (tol=%.0e):"%self.tol_pol) + self.yf.msg(" Passed by %d out of %d."%(len(list_passed),self.NSimulations)) pol_x_check = self.pol_error_test(list_passed,which_pol='pol_along_field') list_passed = [ts for ts,sim in enumerate(pol_x_check) if sim] - print("[4] Error in pol along field test (tol=%.0e):"%self.tol_pol) - print(" Passed by %d out of %d."%(len(list_passed),self.NSimulations)) - print(" ") - print("Based on the analysis, the suggested time step is: ") + self.yf.msg("[4] Error in pol along field test (tol=%.0e):"%self.tol_pol) + self.yf.msg(" Passed by %d out of %d."%(len(list_passed),self.NSimulations)) + self.yf.msg(" ") + self.yf.msg("Based on the analysis, the suggested time step is: ") if len(list_passed)==0.: - print("### NONE of the time step values considered passed the tests!") - print("### Consider decreasing the time steps and trying again.") + self.yf.msg("### NONE of the time step values considered passed the tests!") + self.yf.msg("### Consider decreasing the time steps and trying again.") else: - print("### %d as ###"%self.time_steps[list_passed[-1]]) - print("------------------------------") + self.yf.msg("### %d as ###"%self.time_steps[list_passed[-1]]) + self.yf.msg("------------------------------") def electron_conservation_test(self,sims): """ @@ -298,7 +301,7 @@ def PLOT_output(self,save_dir='plots'): """ import matplotlib.pyplot as plt - print("Plotting results.") + self.yf.msg("Plotting results.") out_dir = '%s/%s'%(self.RUN_path,save_dir) if not os.path.isdir(out_dir): shell = self.scheduler() From 9408c88646eb5d5074df4da535c2abf6c55cb7cf Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Thu, 21 May 2020 20:38:31 +0200 Subject: [PATCH 124/497] Additions: - Input-output class to write log files - Refined and streicter polarization relative error test using Field1_Start and IOCachetime - Rewriting convergence structure dynamically stop when convergence is achieved [IN PROGRESS] --- tutorial/real-time/optimize_time_step.py | 4 +- yambopy/io/iofile.py | 41 +++ yambopy/rt/OLD_rt_timestep_optimize.py | 369 +++++++++++++++++++++++ yambopy/rt/rt_timestep_optimize.py | 280 ++++++++++------- 4 files changed, 581 insertions(+), 113 deletions(-) create mode 100644 yambopy/io/iofile.py create mode 100644 yambopy/rt/OLD_rt_timestep_optimize.py diff --git a/tutorial/real-time/optimize_time_step.py b/tutorial/real-time/optimize_time_step.py index 376406c2..51521ddb 100644 --- a/tutorial/real-time/optimize_time_step.py +++ b/tutorial/real-time/optimize_time_step.py @@ -16,5 +16,5 @@ SAVE_path = 'database/FixSymm/SAVE' #YamboRTStep_Optimize(input_path=args.input_file,SAVE_path=SAVE_path) - YamboRTStep_Optimize(input_path=args.input_file,SAVE_path=SAVE_path,RUN_path=args.directory) - #YamboRTStep_Optimize(input_path=args.input_file,SAVE_path=SAVE_path,RUN_path='RT_test_QSSIN_NAN',TSteps_min_max=[100,2000],NSimulations=8) + YamboRTStep_Optimize(input_path=args.input_file,SAVE_path=SAVE_path,RUN_path=args.directory,tol_pol=1e-3) + #YamboRTStep_Optimize(input_path=args.input_file,SAVE_path=SAVE_path,RUN_path=args.directory,TStep_MAX=30,TStep_increase=10,NSimulations=4) diff --git a/yambopy/io/iofile.py b/yambopy/io/iofile.py new file mode 100644 index 00000000..201f9f7a --- /dev/null +++ b/yambopy/io/iofile.py @@ -0,0 +1,41 @@ +import os +import re +from subprocess import Popen, PIPE +from yambopy import yambopyenv +from yambopy.tools.duck import isstring + +class YamboIO(object): + """ + This class provides input/output capabilities to yambopy. + + Currently: called by other classes via the msg function, + it opens/closes a LOG file and fills it with the messages + + Example of use: + + .. code-block:: python + + yf = YamboIO(print_to_shell=False) + yf.IO_start() + yf.msg('message to print') + yf.IO_close() + """ + def __init__(self,out_name='yambopy.log',out_path='.',print_to_shell=True): + self.fpath = '%s/%s'%(out_path,out_name) + self.print_to_shell = print_to_shell + self.s = "" + + def IO_start(self): + self.f = open(self.fpath,'w') + + def IO_close(self): + self.f.close() + + def msg(self,msg_string): + self.f.write('%s\n'%msg_string) + self.s += '%s\n'%msg_string + if self.print_to_shell: print(msg_string) + + def __str__(self): + s = self.s + return s diff --git a/yambopy/rt/OLD_rt_timestep_optimize.py b/yambopy/rt/OLD_rt_timestep_optimize.py new file mode 100644 index 00000000..aa4c23f5 --- /dev/null +++ b/yambopy/rt/OLD_rt_timestep_optimize.py @@ -0,0 +1,369 @@ +from yambopy import * +from schedulerpy import * +import os +overflow = 1e8 + +def int_round(value): + return int(round(value)) + +def is_exactly_divisible(num,den,step=0): + num_test = num - step + if num_test % den ==0: + return num_test,step + else: + step_new = step+1 + return is_exactly_divisible(num,den,step=step_new) + +def relative_error(values,reference,tol): + """ + Computes relative error (as deviation from reference) of values. + """ + err = 0. + for iv,value in enumerate(values): + err_tmp = ( (value-reference[iv])/tol )**2. + err += err_tmp + global_error = np.sqrt( err/len(values) ) + return global_error + +class YamboRTStep_Optimize(): + """ + Class to run convergence tests for the RT time step. + + Note: time steps must be given in as units. + + Example of use: + + .. code-block:: python + + YamboRTStep_Optimize(input_path,SAVE_path,RUN_path,TStep_MAX,TStep_increase,NSimulations) + + TO DO: + (2) New tests for polarization + """ + + def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time-step_optimize',yambo_rt='yambo_rt',TSteps_min_max=[5,50],NSimulations=5,db_manager=True,tol_eh=1e-4,tol_pol=1e-4): + + self.scheduler = Scheduler.factory + input_path, input_name = input_path.rsplit('/',1) + self.yin = YamboIn.from_file(filename=input_name,folder=input_path) + self.RUN_path = RUN_path + self.yambo_rt = yambo_rt + + self.ref_time = 30. #Simulation duration (fs) after field ends. HARDCODED. + self.TSteps_min_max = TSteps_min_max + self.NSimulations = NSimulations + self.tol_eh = tol_eh + self.tol_pol= tol_pol + + self.create_folder_structure(SAVE_path) + + self.yf = YamboIO(out_name='YAMBOPY_RTStepConvergence.log',out_path=self.RUN_path,print_to_shell=True) + self.yf.IO_start() + + self.COMPUTE_dipoles() + conv = self.FIND_values() + self.RUN_convergence(conv) + + self.ANALYSE_output() + self.PLOT_output() + + self.yf.IO_close() + + def create_folder_structure(self,SAVE_path): + + if not os.path.isdir(self.RUN_path): + shell = self.scheduler() + shell.add_command('mkdir -p %s'%self.RUN_path) + shell.add_command('cd %s ; ln -s ../%s . ; cd ..'%(self.RUN_path,SAVE_path)) + shell.run() + shell.clean() + + if not os.path.islink('%s/SAVE'%self.RUN_path): + shell = self.scheduler() + shell.add_command('cd %s ; ln -s ../%s . ; cd ..'%(self.RUN_path,SAVE_path)) + shell.run() + shell.clean() + + def FIND_values(self): + """ + Determine time step values to be run and simulation lengths. + """ + + #Check which laser is used + if self.yin['Field1_kind']=="DELTA": + self.yf.msg("Field kind: DELTA") + FieldTime = 0. + + if self.yin['Field1_kind']=="QSSIN": + self.yf.msg("Field kind: QSSIN") + if 'Field1_FWHM' in self.yin.variables.keys(): + if self.yin['Field1_FWHM']==0.: + self.yf.msg("Please use the variable Field1_FWHM to set field width (not Field1_kind)") + self.yf.msg("Exiting...") + exit() + else: + self.yf.msg("Please use the variable Field1_FWHM to set field width (not Field1_Width)") + self.yf.msg("Exiting...") + exit() + self.yf.msg("with FWHM: %f %s"%(self.yin['Field1_FWHM'][0],self.yin['Field1_FWHM'][1])) + FieldTime = 6.*self.yin['Field1_FWHM'][0] + + self.yf.msg("Field direction: %s"%(str(self.yin['Field1_Dir'][0]))) + + #Set simulations duration + NETime = FieldTime + self.ref_time + self.yin['NETime'] = [ NETime, 'fs' ] + self.NETime = NETime + self.yf.msg("Total duration of simulation set to: %f fs"%NETime) + + #Set time steps + nstep = (self.TSteps_min_max[1]-self.TSteps_min_max[0])/(self.NSimulations-1.) + self.time_steps=[int_round(self.TSteps_min_max[0]+nstep*i) for i in range(self.NSimulations)] + if self.time_steps[-1] != self.TSteps_min_max[-1]: + self.TSteps_min_max[-1]==self.time_steps[-1] + conv = { 'RTstep': [ [self.time_steps[0]]+self.time_steps,'as'] } + + return conv + + def COMPUTE_dipoles(self,DIP_folder='dipoles'): + """ + Compute the dipoles once and for all: + In order for the dipoles to be compatible with a negf run + [a default optics run does not produce compatible dipoles], + the 'negf' argument is appended which causes the calculation to crash + *after* the dipoles are computed. + """ + if not os.path.isfile('%s/%s/ndb.dipoles'%(self.RUN_path,DIP_folder)): + ydipoles = YamboIn() + ydipoles.arguments.append('dipoles') + ydipoles.arguments.append('negf') + ydipoles['DIP_ROLEs'] = self.yin['DIP_ROLEs'] + ydipoles['DIP_CPU'] = self.yin['DIP_CPU'] + ydipoles['DipBands'] = self.yin['DipBands'] + ydipoles.write('%s/dipoles.in'%self.RUN_path) + self.yf.msg("Running dipoles...") + shell = self.scheduler() + shell.add_command('cd %s'%self.RUN_path) + #THIS must be replaced by a more advanced submission method + shell.add_command('%s -F dipoles.in -J %s -C %s 2> %s.log'%(self.yambo_rt,DIP_folder,DIP_folder,DIP_folder)) + shell.run() + shell.clean() + else: + self.yf.msg("Dipoles found.") + + self.DIP_folder = DIP_folder + + def RUN_convergence(self,conv): + """ + Run the yambo_rt calculations + """ + self.yf.msg("Running RT time step convergence...") + + RToutput = [] + NaN_check = [] + def run(filename): + """ Function to be called by the optimize function """ + folder = filename.split('.')[0] + folder = folder + conv.get('RTstep')[1] #Add time step units + self.yf.msg('%s %s'%(filename,folder)) + shell = self.scheduler() + shell.add_command('cd %s'%self.RUN_path) + #THIS must be replaced by a more advanced submission method + shell.add_command('%s -F %s -J %s,%s -C %s 2> %s.log'%(self.yambo_rt,filename,folder,self.DIP_folder,folder,folder)) + shell.run() + shell.clean() + + out_dir = '%s/%s'%(self.RUN_path,folder) + #Read output + RTDB = YamboRTDB(calc=out_dir) + RToutput_no_nan, NaN_test = self.check_nan(RTDB) + NaN_check.append(NaN_test) + RToutput.append(RToutput_no_nan) + + self.yf.msg("Running %d simulations for time steps from %d to %d as"%(self.NSimulations,self.TSteps_min_max[0],self.TSteps_min_max[1])) + + self.yin.optimize(conv,folder=self.RUN_path,run=run,ref_run=False) + self.RToutput = RToutput + self.NaN_check = NaN_check + + def check_nan(self,RTDB): + """ + Check computed polarizations for NaN values. + """ + NaN_test = True + # Check for NaN + if np.isnan(RTDB.polarization).any() or np.isnan(RTDB.diff_carriers).any(): + RTDB.polarization = np.nan_to_num(RTDB.polarization) #Set to zero for plots + NaN_test = False + self.yf.msg("[WARNING] Yambo produced NaN values during this run") + # Check for +/-Infinity + if np.greater(np.abs(RTDB.polarization),overflow).any(): + RTDB.polarization[np.abs(RTDB.polarization)>overflow] = 0. #Set to zero for plots + NaN_test = False + self.yf.msg("[WARNING] Yambo produced Infinity values during this run") + + return RTDB, NaN_test + + def ANALYSE_output(self): + """ + Driver to analyse output and provide a suggestion for an optimal time step. + - There are two values of tolerance: one for carriers, one for polarization + - Four increasingly stringent checks are performed: + [1] NaN and overflow check to exclude botched runs + [2] Conservation of electron number check + [3] Error check of |pol|^2 (assuming lowest time step as reference) + [4] Error check of pol along the field direction + """ + self.yf.msg("---------- ANALYSIS ----------") + list_passed = [ts for ts,sim in enumerate(self.NaN_check) if sim] + self.yf.msg("[1] NaN and overflow test:") + self.yf.msg(" Passed by %d out of %d."%(len(list_passed),self.NSimulations)) + eh_check = self.electron_conservation_test(list_passed) + list_passed = [ts for ts,sim in enumerate(eh_check) if sim] + self.yf.msg("[2] Conservation of electron number test (tol=%.0e):"%self.tol_eh) + self.yf.msg(" Passed by %d out of %d."%(len(list_passed),self.NSimulations)) + pol_sq_check = self.pol_error_test(list_passed,which_pol='pol_sq') + list_passed = [ts for ts,sim in enumerate(pol_sq_check) if sim] + self.yf.msg("[3] Error in |pol|^2 test (tol=%.0e):"%self.tol_pol) + self.yf.msg(" Passed by %d out of %d."%(len(list_passed),self.NSimulations)) + pol_x_check = self.pol_error_test(list_passed,which_pol='pol_along_field') + list_passed = [ts for ts,sim in enumerate(pol_x_check) if sim] + self.yf.msg("[4] Error in pol along field test (tol=%.0e):"%self.tol_pol) + self.yf.msg(" Passed by %d out of %d."%(len(list_passed),self.NSimulations)) + self.yf.msg(" ") + self.yf.msg("Based on the analysis, the suggested time step is: ") + if len(list_passed)==0.: + self.yf.msg("### NONE of the time step values considered passed the tests!") + self.yf.msg("### Consider decreasing the time steps and trying again.") + else: + self.yf.msg("### %d as ###"%self.time_steps[list_passed[-1]]) + self.yf.msg("------------------------------") + + def electron_conservation_test(self,sims): + """ + Tests if elements of ratio_carriers are greater than tolerance. + If any of them is, then the simulation in question has not passed the eh_test. + """ + eh_check = [] + for ts in sims: + eh_test = True + eh_carriers = np.greater(self.RToutput[ts].ratio_carriers,self.tol_eh) + if any(eh_carriers): eh_test = False + eh_check.append(eh_test) + return eh_check + + def pol_error_test(self,sims,which_pol): + """ + Bins the pol array into 5 fs intervals after the laser, computes the means + of the various bins, and compares them to the means of the reference time step. + The test is passed if all the means are within tolerance. + """ + #Set up binning for different lasers, time steps + ratio_laser = self.ref_time/self.NETime + n_bins = int(self.ref_time/5) #[WARNING] self.ret_time must be in fs and divisible by 5 + bins_average = np.zeros([len(sims),n_bins]) + for i,ts in enumerate(sims): + pol = self.RToutput[ts].polarization + if which_pol == 'pol_sq': # Test for |pol|^2 + pol_analyse = pol[0]*pol[0] + pol[1]*pol[1] + pol[2]*pol[2] + if which_pol == 'pol_along_field': # Test for pol along field + dr, _ = self.pol_along_field() + pol_analyse = pol[dr] + l_tmp = len(pol_analyse) + cut_pol = int_round((1.-ratio_laser)*l_tmp) + l_pol = len(pol_analyse[cut_pol:]) + new_l, steps = is_exactly_divisible(l_pol,n_bins) + + #Do the binning and compute the mean + bins_ts = pol_analyse[cut_pol+steps:].reshape(-1,n_bins) + bins_average[i]=bins_ts.mean(axis=0) + + #Perform the test + pol_check = [] + for i in range(len(sims)): + error = relative_error(bins_average[i],bins_average[0],self.tol_pol) + if error< 1.: pol_check.append(True) + else: pol_check.append(False) + + return pol_check + + def pol_along_field(self): + field = self.yin['Field1_Dir'] + if field[0]!=0.: dr,pol_label=[0,'pol-x'] + elif field[1]!=0.: dr,pol_label=[0,'pol-y'] + elif field[2]!=0.: dr,pol_label=[0,'pol-z'] + else: dr,pol_label=[0,'pol-x'] + return dr,pol_label + + def PLOT_output(self,save_dir='plots'): + """ + Generic plots generated by default, to be accessed by the user + """ + import matplotlib.pyplot as plt + + self.yf.msg("Plotting results.") + out_dir = '%s/%s'%(self.RUN_path,save_dir) + if not os.path.isdir(out_dir): + shell = self.scheduler() + shell.add_command('mkdir -p %s'%out_dir) + shell.run() + shell.clean() + + time_steps = self.time_steps + lwidth=0.8 + ts_colors = plt.cm.gist_rainbow(np.linspace(0.,1.,num=self.NSimulations)) + + # Plot for each time step + for ts in range(self.NSimulations): + + pol = self.RToutput[ts].polarization + pol_sq = pol[0]*pol[0] + pol[1]*pol[1] + pol[2]*pol[2] + times = np.linspace(0.,self.NETime,num=pol.shape[1]) + f, (axes) = plt.subplots(4,1,sharex=True) + axes[0].plot(times, pol[0], '-', lw=lwidth, color='blue', label='pol-x') + axes[1].plot(times, pol[1], '-', lw=lwidth, color='green', label='pol-y') + axes[2].plot(times, pol[2], '-', lw=lwidth, color='red', label='pol-z') + axes[3].plot(times, pol_sq, '-', lw=lwidth, color='orange',label='|pol|^2') + for ax in axes: + ax.axhline(0.,lw=0.5,color='gray',zorder=-5) + ax.legend(loc='upper left') + f.tight_layout() + + plt.savefig('%s/polarizations_%das.png'%(out_dir,self.time_steps[ts]),format='png',dpi=150) + + # Plot for all time steps + f, (axes) = plt.subplots(4,1,sharex=True) + for ts in range(self.NSimulations): + + label = '%das'%time_steps[ts] + pol = self.RToutput[ts].polarization + pol_sq = pol[0]*pol[0] + pol[1]*pol[1] + pol[2]*pol[2] + times = np.linspace(0.,self.NETime,num=pol.shape[1]) + axes[0].plot(times, pol[0], '-', lw=lwidth, color=ts_colors[ts], label=label) + axes[1].plot(times, pol[1], '-', lw=lwidth, color=ts_colors[ts], label=label) + axes[2].plot(times, pol[2], '-', lw=lwidth, color=ts_colors[ts], label=label) + axes[3].plot(times, pol_sq, '-', lw=lwidth, color=ts_colors[ts], label=label) + handles, labels = axes[3].get_legend_handles_labels() + for ax in axes: ax.axhline(0.,lw=0.5,color='gray',zorder=-5) + + f.legend(handles, labels, loc='center right') + f.tight_layout() + + plt.savefig('%s/polarizations_comparison.png'%out_dir,format='png',dpi=150) + + # Plot for all time steps along field direction + dr, pol_label = self.pol_along_field() + f, (axes) = plt.subplots(self.NSimulations,1,sharex=True) + for ts in range(self.NSimulations): + + pol = self.RToutput[ts].polarization + times = np.linspace(0.,self.NETime,num=pol.shape[1]) + pol_ts_label = "%s_%das"%(pol_label,time_steps[ts]) + axes[ts].plot(times, pol[dr], '-', lw=lwidth, color=ts_colors[ts], label=pol_ts_label) + for ax in axes: + ax.axhline(0.,lw=0.5,color='gray',zorder=-5) + ax.legend(loc='upper left') + f.tight_layout() + + plt.savefig('%s/polarizations_field_direction.png'%out_dir,format='png',dpi=150) + diff --git a/yambopy/rt/rt_timestep_optimize.py b/yambopy/rt/rt_timestep_optimize.py index a0efc19e..758441b3 100644 --- a/yambopy/rt/rt_timestep_optimize.py +++ b/yambopy/rt/rt_timestep_optimize.py @@ -3,28 +3,6 @@ import os overflow = 1e8 -def int_round(value): - return int(round(value)) - -def is_exactly_divisible(num,den,step=0): - num_test = num - step - if num_test % den ==0: - return num_test,step - else: - step_new = step+1 - return is_exactly_divisible(num,den,step=step_new) - -def relative_error(values,reference,tol): - """ - Computes relative error (as deviation from reference) of values. - """ - err = 0. - for iv,value in enumerate(values): - err_tmp = ( (value-reference[iv])/tol )**2. - err += err_tmp - global_error = np.sqrt( err/len(values) ) - return global_error - class YamboRTStep_Optimize(): """ Class to run convergence tests for the RT time step. @@ -35,37 +13,43 @@ class YamboRTStep_Optimize(): .. code-block:: python - YamboRTStep_Optimize(input_path,SAVE_path,RUN_path,TSteps_min_max,NSimulations) + YamboRTStep_Optimize(input_path,SAVE_path,RUN_path,ref_time,TStep_MAX,TStep_increase,NSimulations) - TO DO: - (2) New tests for polarization """ - def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time-step_optimize',yambo_rt='yambo_rt',TSteps_min_max=[5,50],NSimulations=5,db_manager=True,tol_eh=1e-4,tol_pol=1e-4): - + def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time-step_optimize',yambo_rt='yambo_rt',ref_time=30,TStep_MAX=30,TStep_increase=5,NSimulations=6,db_manager=True,tol_eh=1e-4,tol_pol=1e-3,plot_results=True): + #Setting global variables self.scheduler = Scheduler.factory input_path, input_name = input_path.rsplit('/',1) self.yin = YamboIn.from_file(filename=input_name,folder=input_path) self.RUN_path = RUN_path self.yambo_rt = yambo_rt - self.ref_time = 30. #Simulation duration (fs) after field ends. HARDCODED. - self.TSteps_min_max = TSteps_min_max + self.ref_time = ref_time #Simulation duration (fs) after field ends. + self.TStep_MAX = TStep_MAX + self.TStep_increase = TStep_increase self.NSimulations = NSimulations self.tol_eh = tol_eh self.tol_pol= tol_pol - + #Generate directories self.create_folder_structure(SAVE_path) - + #Start IO self.yf = YamboIO(out_name='YAMBOPY_RTStepConvergence.log',out_path=self.RUN_path,print_to_shell=True) self.yf.IO_start() - + #Check for consistent input parameters + if self.TStep_MAX % self.TStep_increase !=0: #Here RaiseError may be used + self.yf.msg("The polarization is computed at discrete times.") + self.yf.msg("In order to compare efficiently results with different time steps,") + self.yf.msg("please select a time increment that divides exactly the max time step.") + self.yf.msg("Exiting...") + exit() + #Compute the dipoles, then prepare RT input and run RT simulations self.COMPUTE_dipoles() conv = self.FIND_values() - self.RUN_convergence(conv) - - self.ANALYSE_output() - self.PLOT_output() + self.RUN_convergence() + #Test time step convergence and plot results + #self.ANALYSE_output() + if plot_results: self.PLOT_output() self.yf.IO_close() @@ -97,7 +81,7 @@ def FIND_values(self): if self.yin['Field1_kind']=="QSSIN": self.yf.msg("Field kind: QSSIN") if 'Field1_FWHM' in self.yin.variables.keys(): - if self.yin['Field1_FWHM']==0.: + if self.yin['Field1_FWHM']==0.: # Here RaiseError may be used self.yf.msg("Please use the variable Field1_FWHM to set field width (not Field1_kind)") self.yf.msg("Exiting...") exit() @@ -110,19 +94,22 @@ def FIND_values(self): self.yf.msg("Field direction: %s"%(str(self.yin['Field1_Dir'][0]))) - #Set simulations duration - NETime = FieldTime + self.ref_time + #Set time steps + time_steps = [ self.TStep_MAX - i*self.TStep_increase for i in range(self.NSimulations)] + self.time_steps = [ ts for ts in time_steps if ts>0 ] + self.NSimulations = len(self.time_steps) + self.TSteps_min_max=[self.TStep_MAX,self.TStep_MAX-(self.NSimulations-1)*self.TStep_increase] + + #Set simulations time settings (field time + lcm(time_steps) + hardcoded duration to analyse) + ts_lcm = float(np.lcm.reduce(self.time_steps))/1000. # in fs + self.yin['Field1_Tstart'] = [ts_lcm, 'fs'] + NETime = ts_lcm + FieldTime + self.ref_time self.yin['NETime'] = [ NETime, 'fs' ] self.NETime = NETime - self.yf.msg("Total duration of simulation set to: %f fs"%NETime) + self.yf.msg("Total duration of simulations set to: %f fs"%NETime) + self.yin['IOCachetime'] = [[ts_lcm,ts_lcm],'fs'] - #Set time steps - nstep = (self.TSteps_min_max[1]-self.TSteps_min_max[0])/(self.NSimulations-1.) - self.time_steps=[int_round(self.TSteps_min_max[0]+nstep*i) for i in range(self.NSimulations)] - if self.time_steps[-1] != self.TSteps_min_max[-1]: - self.TSteps_min_max[-1]==self.time_steps[-1] conv = { 'RTstep': [ [self.time_steps[0]]+self.time_steps,'as'] } - return conv def COMPUTE_dipoles(self,DIP_folder='dipoles'): @@ -153,19 +140,35 @@ def COMPUTE_dipoles(self,DIP_folder='dipoles'): self.DIP_folder = DIP_folder - def RUN_convergence(self,conv): + def input_to_run(self,param,value,units): """ - Run the yambo_rt calculations + Generate input for a specific run """ + from copy import deepcopy + yrun = deepcopy(self.yin) + yrun[param] = [ value, units] + return yrun + + def RUN_convergence(self,param='RTstep',units='as'): + """ + Run the yambo_rt calculations flow. + """ self.yf.msg("Running RT time step convergence...") + RToutput = [] + NaN_check = [] + eh_check = [] + pol_sq_check = [] + pol_x_check = [] + time_steps = self.time_steps + for i,ts in enumerate(time_steps): + self.yf.msg("Running simulation for time step: %d as"%ts) - RToutput = [] - NaN_check = [] - def run(filename): - """ Function to be called by the optimize function """ - folder = filename.split('.')[0] - folder = folder + conv.get('RTstep')[1] #Add time step units + # Part 1: file preparation and run + filename = '%s_%05d%s.in'%(param,ts,units) + folder = filename.split('.')[0] self.yf.msg('%s %s'%(filename,folder)) + yrun = self.input_to_run(param,ts,units) + yrun.write('%s/%s'%(self.RUN_path,filename)) shell = self.scheduler() shell.add_command('cd %s'%self.RUN_path) #THIS must be replaced by a more advanced submission method @@ -173,20 +176,58 @@ def run(filename): shell.run() shell.clean() + # Part 2: perform single-run analysis and store output out_dir = '%s/%s'%(self.RUN_path,folder) #Read output - RTDB = YamboRTDB(calc=out_dir) - RToutput_no_nan, NaN_test = self.check_nan(RTDB) - NaN_check.append(NaN_test) - RToutput.append(RToutput_no_nan) + RTDB = YamboRTDB(calc=out_dir) #Read output + RToutput_no_nan, NaN_test = self.nan_test(RTDB) #[TEST1] NaN and overflow + RToutput.append(RToutput_no_nan) + if NaN_test: eh_test = self.electron_conservation_test(RTDB) #[TEST2] Electron number + else: eh_test = False + NaN_check.append(NaN_test) + eh_check.append(eh_test) + print('NaN test',NaN_test) + print('eh test',eh_test) + + # Part 3: perform polarization tests between subsequent runs + if i==0: passed_counter = 0 + if i>0: + pol_sq_test, pol_x_test, passed_counter = self.ANALYSE_pol(RToutput,eh_check,passed_counter) + pol_sq_check.append(pol_sq_test) + pol_x_check.append(pol_x_test) + print('pol2 test',pol_sq_test) + print('polx test',pol_x_test) + + # Part 4: decide if convergence was reached or we have to keep going + if passed_counter==2: + print(ts) + print(self.time_steps[i-1]) + break + + self.NSimulations = len(RToutput) + self.RToutput = RToutput + #self.ANALYSE_report(NaN_check,eh_check,pol_sq_check,pol_x_check) + #Special cases: (1) NSimulations runs out with passed=1 + # (2) Max TStep is already converged - self.yf.msg("Running %d simulations for time steps from %d to %d as"%(self.NSimulations,self.TSteps_min_max[0],self.TSteps_min_max[1])) + def ANALYSE_pol(self,RToutput,eh_check,passed): + """ + Driver with the logical structure to manage polarization tests + """ + if eh_check[-1]==True and eh_check[-2]==True: + pol_sq_test = self.pol_error_test(RToutput,which_pol='pol_sq') + pol_x_test = self.pol_error_test(RToutput,which_pol='pol_along_field') + + if pol_sq_test and pol_x_test: passed = passed + 1 + else: passed = 0 - self.yin.optimize(conv,folder=self.RUN_path,run=run,ref_run=False) - self.RToutput = RToutput - self.NaN_check = NaN_check + else: + pol_sq_test = False + pol_x_test = False + + return pol_sq_test, pol_x_test, passed - def check_nan(self,RTDB): + def nan_test(self,RTDB): """ Check computed polarizations for NaN values. """ @@ -195,12 +236,12 @@ def check_nan(self,RTDB): if np.isnan(RTDB.polarization).any() or np.isnan(RTDB.diff_carriers).any(): RTDB.polarization = np.nan_to_num(RTDB.polarization) #Set to zero for plots NaN_test = False - self.yf.msg("[WARNING] Yambo produced NaN values during this run") + #self.yf.msg("[WARNING] Yambo produced NaN values during this run") # Check for +/-Infinity if np.greater(np.abs(RTDB.polarization),overflow).any(): RTDB.polarization[np.abs(RTDB.polarization)>overflow] = 0. #Set to zero for plots NaN_test = False - self.yf.msg("[WARNING] Yambo produced Infinity values during this run") + #self.yf.msg("[WARNING] Yambo produced Infinity values during this run") return RTDB, NaN_test @@ -215,77 +256,78 @@ def ANALYSE_output(self): [4] Error check of pol along the field direction """ self.yf.msg("---------- ANALYSIS ----------") + + #print([ts for ts,sim in enumerate(self.NaN_check)]) list_passed = [ts for ts,sim in enumerate(self.NaN_check) if sim] self.yf.msg("[1] NaN and overflow test:") self.yf.msg(" Passed by %d out of %d."%(len(list_passed),self.NSimulations)) + self.list_error(len(list_passed)) + #print(list_passed) + #print(self.NaN_check) + eh_check = self.electron_conservation_test(list_passed) - list_passed = [ts for ts,sim in enumerate(eh_check) if sim] + list_passed = [ts for i,ts in enumerate(list_passed) if eh_check[i]] self.yf.msg("[2] Conservation of electron number test (tol=%.0e):"%self.tol_eh) self.yf.msg(" Passed by %d out of %d."%(len(list_passed),self.NSimulations)) + self.list_error(len(list_passed)) + #print(list_passed) + #print(eh_check) + pol_sq_check = self.pol_error_test(list_passed,which_pol='pol_sq') - list_passed = [ts for ts,sim in enumerate(pol_sq_check) if sim] + list_passed = [ts for i,ts in enumerate(list_passed) if pol_sq_check[i]] self.yf.msg("[3] Error in |pol|^2 test (tol=%.0e):"%self.tol_pol) self.yf.msg(" Passed by %d out of %d."%(len(list_passed),self.NSimulations)) + self.list_error(len(list_passed)) + #print(list_passed) + #print(pol_sq_check) + pol_x_check = self.pol_error_test(list_passed,which_pol='pol_along_field') - list_passed = [ts for ts,sim in enumerate(pol_x_check) if sim] + list_passed = [ts for i,ts in enumerate(list_passed) if pol_x_check[i]] self.yf.msg("[4] Error in pol along field test (tol=%.0e):"%self.tol_pol) self.yf.msg(" Passed by %d out of %d."%(len(list_passed),self.NSimulations)) + self.list_error(len(list_passed)) + #print(list_passed) + #print(pol_x_check) + + #print(self.time_steps) self.yf.msg(" ") self.yf.msg("Based on the analysis, the suggested time step is: ") - if len(list_passed)==0.: - self.yf.msg("### NONE of the time step values considered passed the tests!") - self.yf.msg("### Consider decreasing the time steps and trying again.") - else: - self.yf.msg("### %d as ###"%self.time_steps[list_passed[-1]]) + self.yf.msg("### %d as ###"%self.time_steps[list_passed[0]]) self.yf.msg("------------------------------") - def electron_conservation_test(self,sims): + def electron_conservation_test(self,RTDB): """ Tests if elements of ratio_carriers are greater than tolerance. If any of them is, then the simulation in question has not passed the eh_test. """ - eh_check = [] - for ts in sims: - eh_test = True - eh_carriers = np.greater(self.RToutput[ts].ratio_carriers,self.tol_eh) - if any(eh_carriers): eh_test = False - eh_check.append(eh_test) - return eh_check - - def pol_error_test(self,sims,which_pol): + eh_carriers = np.greater(RTDB.ratio_carriers,self.tol_eh) + if any(eh_carriers): eh_test = False + else: eh_test = True + return eh_test + + def pol_error_test(self,RTout,which_pol): """ - Bins the pol array into 5 fs intervals after the laser, computes the means - of the various bins, and compares them to the means of the reference time step. - The test is passed if all the means are within tolerance. + Computes the relative errors of the polarizations for each cached time. + The cached times coincide for different runs. """ - #Set up binning for different lasers, time steps - ratio_laser = self.ref_time/self.NETime - n_bins = int(self.ref_time/5) #[WARNING] self.ret_time must be in fs and divisible by 5 - bins_average = np.zeros([len(sims),n_bins]) - for i,ts in enumerate(sims): - pol = self.RToutput[ts].polarization - if which_pol == 'pol_sq': # Test for |pol|^2 - pol_analyse = pol[0]*pol[0] + pol[1]*pol[1] + pol[2]*pol[2] - if which_pol == 'pol_along_field': # Test for pol along field - dr, _ = self.pol_along_field() - pol_analyse = pol[dr] - l_tmp = len(pol_analyse) - cut_pol = int_round((1.-ratio_laser)*l_tmp) - l_pol = len(pol_analyse[cut_pol:]) - new_l, steps = is_exactly_divisible(l_pol,n_bins) - - #Do the binning and compute the mean - bins_ts = pol_analyse[cut_pol+steps:].reshape(-1,n_bins) - bins_average[i]=bins_ts.mean(axis=0) + pol_analyse= [] + pol_n1 = RTout[-1].polarization + pol_n0 = RTout[-2].polarization + if which_pol == 'pol_sq': # Test for |pol|^2 + pol_analyse_n1 = pol_n1[0]*pol_n1[0] + pol_n1[1]*pol_n1[1] + pol_n1[2]*pol_n1[2] + pol_analyse_n0 = pol_n0[0]*pol_n0[0] + pol_n0[1]*pol_n0[1] + pol_n0[2]*pol_n0[2] + if which_pol == 'pol_along_field': # Test for pol along field + dr, _ = self.pol_along_field() + pol_analyse_n1 = pol_n1[dr] + pol_analyse_n0 = pol_n0[dr] #Perform the test - pol_check = [] - for i in range(len(sims)): - error = relative_error(bins_average[i],bins_average[0],self.tol_pol) - if error< 1.: pol_check.append(True) - else: pol_check.append(False) + rel_err_pol = (pol_analyse_n1-pol_analyse_n0)/self.tol_pol + error = np.greater(rel_err_pol,1.).any() + if error: pol_test = False + else: pol_test = True - return pol_check + return pol_test def pol_along_field(self): field = self.yin['Field1_Dir'] @@ -351,6 +393,22 @@ def PLOT_output(self,save_dir='plots'): plt.savefig('%s/polarizations_comparison.png'%out_dir,format='png',dpi=150) + # Plot for all time steps |pol|^2 + f, (axes) = plt.subplots(self.NSimulations,1,sharex=True) + for ts in range(self.NSimulations): + + pol = self.RToutput[ts].polarization + pol_sq = pol[0]*pol[0] + pol[1]*pol[1] + pol[2]*pol[2] + times = np.linspace(0.,self.NETime,num=pol.shape[1]) + pol_ts_label = "%das"%time_steps[ts] + axes[ts].plot(times, pol_sq, '-', lw=lwidth, color=ts_colors[ts], label=pol_ts_label) + for ax in axes: + ax.axhline(0.,lw=0.5,color='gray',zorder=-5) + ax.legend(loc='upper left') + f.tight_layout() + + plt.savefig('%s/polarizations_squared.png'%out_dir,format='png',dpi=150) + # Plot for all time steps along field direction dr, pol_label = self.pol_along_field() f, (axes) = plt.subplots(self.NSimulations,1,sharex=True) From 483c2b4267eee759166671b792296372097161ac Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Fri, 22 May 2020 18:21:30 +0200 Subject: [PATCH 125/497] Fixed bugs. Rewrote output analysis. Wrote tutorial --- tutorial/real-time/TD_inputs/td_ip_RWA.in | 50 ++++++++ tutorial/real-time/optimize_time_step.py | 2 +- tutorial/real-time_tutorial.md | 49 ++++---- yambopy/rt/rt_timestep_optimize.py | 134 +++++++++++----------- 4 files changed, 138 insertions(+), 97 deletions(-) create mode 100644 tutorial/real-time/TD_inputs/td_ip_RWA.in diff --git a/tutorial/real-time/TD_inputs/td_ip_RWA.in b/tutorial/real-time/TD_inputs/td_ip_RWA.in new file mode 100644 index 00000000..f736b136 --- /dev/null +++ b/tutorial/real-time/TD_inputs/td_ip_RWA.in @@ -0,0 +1,50 @@ +# +# __ __ ________ ___ __ __ _______ ______ +# /_/\/_/\ /_______/\ /__//_//_/\ /_______/\ /_____/\ +# \ \ \ \ \\::: _ \ \\::\| \| \ \\::: _ \ \\:::_ \ \ +# \:\_\ \ \\::(_) \ \\:. \ \\::(_) \/_\:\ \ \ \ +# \::::_\/ \:: __ \ \\:.\-/\ \ \\:: _ \ \\:\ \ \ \ +# \::\ \ \:.\ \ \ \\. \ \ \ \\::(_) \ \\:\_\ \ \ +# \__\/ \__\/\__\/ \__\/ \__\/ \_______\/ \_____\/ +# +# +# Version 4.5.0 Revision 18069 Hash 31233e0e7 +# Branch is testing-fulvio +# MPI Build +# http://www.yambo-code.org +# +dipoles +negf # [R] NEQ Real-time dynamics +DIP_CPU= "1 1 1" +DIP_ROLEs= "k c v" +RT_CPU= "1 1 1 1" +RT_ROLEs= "k b q qp" +HARRLvcs= 20 Ry # [HA] Hartree RL components +HXC_Potential= "IP" # [SC] SC HXC Potential +% DipBands + 3 | 6 | +% +% RTBands + 3 | 6 | # [RT] Bands +% +Integrator= "EULER RK2 RWA" # [RT] Integrator. Use keywords space separated ( "EULER/EXPn/INV" "SIMPLE/RK2/RK4/HEUN" "RWA") +PhLifeTime= 0.000000 fs # [RT] Constant Dephasing Time +RTstep= 10.00000 as # [RT] Real Time step length +NETime= 30.000000 fs # [RT] Simulation Time +% IOtime + 0.050000 | 5.000000 | 0.100000 | fs # [RT] Time between to consecutive I/O (OBSERVABLEs,CARRIERs - GF - OUTPUT) +% +% Field1_Freq + 0.0000000 | 0.0000000 | eV # [RT Field1] Frequency +% +Field1_Int= 1.E3 kWLm2 # [RT Field1] Intensity +Field1_Width= 0.000000 fs # [RT Field1] Width +Field1_kind= "DELTA" # [RT Field1] Kind(SIN|RES|ANTIRES|GAUSS|DELTA|QSSIN) +Field1_pol= "linear" # [RT Field1] Pol(linear|circular) +% Field1_Dir + 1.000000 | 0.000000 | 0.000000 | # [RT Field1] Versor +% +% Field1_Dir_circ + 0.000000 | 1.000000 | 0.000000 | # [RT Field1] Versor_circ +% +Field1_Tstart= 0.000000fs # [RT Field1] Initial Time diff --git a/tutorial/real-time/optimize_time_step.py b/tutorial/real-time/optimize_time_step.py index 51521ddb..a75ecb8c 100644 --- a/tutorial/real-time/optimize_time_step.py +++ b/tutorial/real-time/optimize_time_step.py @@ -16,5 +16,5 @@ SAVE_path = 'database/FixSymm/SAVE' #YamboRTStep_Optimize(input_path=args.input_file,SAVE_path=SAVE_path) - YamboRTStep_Optimize(input_path=args.input_file,SAVE_path=SAVE_path,RUN_path=args.directory,tol_pol=1e-3) + YamboRTStep_Optimize(input_path=args.input_file,SAVE_path=SAVE_path,RUN_path=args.directory,tol_pol=1e-4) #YamboRTStep_Optimize(input_path=args.input_file,SAVE_path=SAVE_path,RUN_path=args.directory,TStep_MAX=30,TStep_increase=10,NSimulations=4) diff --git a/tutorial/real-time_tutorial.md b/tutorial/real-time_tutorial.md index 51882af4..92891fbf 100644 --- a/tutorial/real-time_tutorial.md +++ b/tutorial/real-time_tutorial.md @@ -1,42 +1,37 @@ Tutorial ======== -UNDER DEVELOPMENT +How to converge the time step of a Yambo RT simulation. -Boron Nitride REAL TIME -============== +- Examples are in: tutorial/real-time +- Yambopy code is at: yambopy/rt, yambopy/io, yambopy/dbs -0. Calculate the Ground state properties of boron nitride using Quantum espresso (gs_bn.py) - - TO RUN SCF AND NSCF: python gs_bn.py -sn +## Ground state calculation +0. Calculate the ground state properties of your system using Quantum espresso (scf and nscf runs). + - Examples: python gs_bn.py -sn -1. Setup the RT yambo database automatically (prepare_rt.py) - - TO RUN RT setup: call function YamboRTSetup(field_direction,prefix[,OPTIONAL VARIABLES]) +## RT Convergence - Info on YamboRTSetup (../yambopy/rt/rt_setup.py): - - Class to run the setup for RT calculations. - Must be run outside the folder where the nscf calculation took place. - Example of use: - Generate a SAVE file with reduced symmetries: - .. code-block:: python - YamboRTSetup(FIELD_direction,QE_prefix,nscf=nscf_path,database=save_path) - - - (file already prepared: prepare_rt.py -f E_x E_y E_z -p qe_prefix) +1. Setup the RT yambo database automatically + - call function YamboRTSetup(field_direction,prefix,[OPTIONAL VARIABLES]) + - Optional variables include setting nscf, SAVE, and yambo executable paths + - Info on YamboRTSetup in yambopy/rt/rt_setup.py + - Examples: python prepare_rt.py -f E_x E_y E_z -p qe_prefix 2. Run convergence tests for time steps (optimize_time_step.py) - - TO RUN RT time step optimization: call function YamboRTStep_Optimize(input_path,SAVE_path[,OPTIONAL VARIABLES]) - - Info on YamboRTStep_Optimize (../yambopy/rt/rt_timestep_optimize.py): + - call function YamboRTStep_Optimize(input_path,SAVE_path,TStep_MAX,TStep_increase,NSimulations,[OPTIONAL VARIABLES]) + - Optional variables include setting max time step, time step increase, max number of runs, run duration, tolerance for convergence tests + - Info on YamboRTStep_Optimize in yambopy/rt/rt_timestep_optimize.py + - Examples: python optimize_time_step.py -F input_file_path -D RUN_path - Class to run convergence tests for the RT time step. - Note: time steps must be given in as units. - Example of use: - .. code-block:: python - YamboRTStep_Optimize(input_path,SAVE_path,RUN_path) +3. Minimal python script to run the bn tutorial: - (file already prepared: python optimize_time_step.py -F input_file_path) + .. code-block:: python + from yambopy import * + YamboRTSetup([1,0,0],'bn') #Field direction and QE prefix + YamboRTStep_Optimize('TD_inputs/td_ip.in','database/FixSymm/SAVE') #RT input and SAVE paths + .. diff --git a/yambopy/rt/rt_timestep_optimize.py b/yambopy/rt/rt_timestep_optimize.py index 758441b3..dbc4d29a 100644 --- a/yambopy/rt/rt_timestep_optimize.py +++ b/yambopy/rt/rt_timestep_optimize.py @@ -9,8 +9,11 @@ class YamboRTStep_Optimize(): Note: time steps must be given in as units. - Example of use: + - Needs an initialised RT SAVE + - Needs an RT input + - Optional arguments: directory paths, max time step, time step increase, max number of runs + Example of use: .. code-block:: python YamboRTStep_Optimize(input_path,SAVE_path,RUN_path,ref_time,TStep_MAX,TStep_increase,NSimulations) @@ -43,12 +46,16 @@ def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time self.yf.msg("please select a time increment that divides exactly the max time step.") self.yf.msg("Exiting...") exit() - #Compute the dipoles, then prepare RT input and run RT simulations + if self.NSimulations < 2: + self.yf.msg("NSimulations is too small to perform convergence tests.") + self.yf.msg("Exiting...") + exit() + #Compute the dipoles, then prepare RT input self.COMPUTE_dipoles() - conv = self.FIND_values() + self.FIND_values() + #Run RT simulations and analyse data self.RUN_convergence() - #Test time step convergence and plot results - #self.ANALYSE_output() + #[OPTIONAL] plot results if plot_results: self.PLOT_output() self.yf.IO_close() @@ -109,9 +116,6 @@ def FIND_values(self): self.yf.msg("Total duration of simulations set to: %f fs"%NETime) self.yin['IOCachetime'] = [[ts_lcm,ts_lcm],'fs'] - conv = { 'RTstep': [ [self.time_steps[0]]+self.time_steps,'as'] } - return conv - def COMPUTE_dipoles(self,DIP_folder='dipoles'): """ Compute the dipoles once and for all: @@ -166,7 +170,7 @@ def RUN_convergence(self,param='RTstep',units='as'): # Part 1: file preparation and run filename = '%s_%05d%s.in'%(param,ts,units) folder = filename.split('.')[0] - self.yf.msg('%s %s'%(filename,folder)) + #self.yf.msg('%s %s'%(filename,folder)) yrun = self.input_to_run(param,ts,units) yrun.write('%s/%s'%(self.RUN_path,filename)) shell = self.scheduler() @@ -186,30 +190,72 @@ def RUN_convergence(self,param='RTstep',units='as'): else: eh_test = False NaN_check.append(NaN_test) eh_check.append(eh_test) - print('NaN test',NaN_test) - print('eh test',eh_test) # Part 3: perform polarization tests between subsequent runs if i==0: passed_counter = 0 if i>0: - pol_sq_test, pol_x_test, passed_counter = self.ANALYSE_pol(RToutput,eh_check,passed_counter) + pol_sq_test, pol_x_test, passed_counter = self.ANALYSE_pol(RToutput,eh_check,passed_counter) #[TEST3],[TEST4] Polarization squared and along field direction pol_sq_check.append(pol_sq_test) pol_x_check.append(pol_x_test) - print('pol2 test',pol_sq_test) - print('polx test',pol_x_test) # Part 4: decide if convergence was reached or we have to keep going if passed_counter==2: - print(ts) - print(self.time_steps[i-1]) + TStep_passed = self.time_steps[i-2] break + if passed_counter==2: self.TStep_passed = TStep_passed + if passed_counter==1: self.TStep_passed = self.time_steps[-1] + if passed_counter==0: self.TStep_passed = None + self.NSimulations = len(RToutput) self.RToutput = RToutput - #self.ANALYSE_report(NaN_check,eh_check,pol_sq_check,pol_x_check) - #Special cases: (1) NSimulations runs out with passed=1 - # (2) Max TStep is already converged + self.ANALYSE_output(NaN_check,eh_check,pol_sq_check,pol_x_check,passed_counter) + + def ANALYSE_output(self,NaN,eh,pol2,polx,passed): + """ + Output information and suggestion for an optimal time step. + - There are two values of tolerance: one for carriers, one for polarization + - Four increasingly stringent checks are performed: + [1] NaN and overflow check to exclude botched runs + [2] Conservation of electron number check + [3] Error check of |pol|^2 (assuming lowest time step as reference) + [4] Error check of pol along the field direction + """ + self.yf.msg("---------- ANALYSIS ----------") + + NaN_passed = sum(NaN) + self.yf.msg("[1] NaN and overflow test:") + self.yf.msg(" Passed by %d out of %d."%(NaN_passed,self.NSimulations)) + + eh_passed = sum(eh) + self.yf.msg("[2] Conservation of electron number test (tol=%.0e):"%self.tol_eh) + self.yf.msg(" Passed by %d out of %d."%(eh_passed,self.NSimulations)) + + pol2_passed = sum(pol2) + self.yf.msg("[3] Error in |pol|^2 test (tol=%.0e):"%self.tol_pol) + self.yf.msg(" Passed by %d out of %d."%(pol2_passed,self.NSimulations-1)) + + polx_passed = sum(polx) + self.yf.msg("[4] Error in pol along field test (tol=%.0e):"%self.tol_pol) + self.yf.msg(" Passed by %d out of %d."%(polx_passed,self.NSimulations-1)) + + if passed == 1: + self.yf.msg(" ") + self.yf.msg("[WARNING] The lowest time step passed all the tests, but the") + self.yf.msg(" additional safety run with a reduced step was") + self.yf.msg(" not done due to NSimulations limit being reached.") + + if self.NSimulations == 2 or self.NSimulations == 3: + self.yf.msg(" ") + self.yf.msg("[WARNING] The largest time step already looks converged.") + tp = self.TStep_passed + self.yf.msg(" ") + self.yf.msg("Based on the analysis, the suggested time step is: ") + if tp is not None: self.yf.msg("### %d as ###"%tp) + else: self.yf.msg("[ERR] NSimulations limit reached before converged value was found.") + self.yf.msg("------------------------------") + def ANALYSE_pol(self,RToutput,eh_check,passed): """ Driver with the logical structure to manage polarization tests @@ -245,56 +291,6 @@ def nan_test(self,RTDB): return RTDB, NaN_test - def ANALYSE_output(self): - """ - Driver to analyse output and provide a suggestion for an optimal time step. - - There are two values of tolerance: one for carriers, one for polarization - - Four increasingly stringent checks are performed: - [1] NaN and overflow check to exclude botched runs - [2] Conservation of electron number check - [3] Error check of |pol|^2 (assuming lowest time step as reference) - [4] Error check of pol along the field direction - """ - self.yf.msg("---------- ANALYSIS ----------") - - #print([ts for ts,sim in enumerate(self.NaN_check)]) - list_passed = [ts for ts,sim in enumerate(self.NaN_check) if sim] - self.yf.msg("[1] NaN and overflow test:") - self.yf.msg(" Passed by %d out of %d."%(len(list_passed),self.NSimulations)) - self.list_error(len(list_passed)) - #print(list_passed) - #print(self.NaN_check) - - eh_check = self.electron_conservation_test(list_passed) - list_passed = [ts for i,ts in enumerate(list_passed) if eh_check[i]] - self.yf.msg("[2] Conservation of electron number test (tol=%.0e):"%self.tol_eh) - self.yf.msg(" Passed by %d out of %d."%(len(list_passed),self.NSimulations)) - self.list_error(len(list_passed)) - #print(list_passed) - #print(eh_check) - - pol_sq_check = self.pol_error_test(list_passed,which_pol='pol_sq') - list_passed = [ts for i,ts in enumerate(list_passed) if pol_sq_check[i]] - self.yf.msg("[3] Error in |pol|^2 test (tol=%.0e):"%self.tol_pol) - self.yf.msg(" Passed by %d out of %d."%(len(list_passed),self.NSimulations)) - self.list_error(len(list_passed)) - #print(list_passed) - #print(pol_sq_check) - - pol_x_check = self.pol_error_test(list_passed,which_pol='pol_along_field') - list_passed = [ts for i,ts in enumerate(list_passed) if pol_x_check[i]] - self.yf.msg("[4] Error in pol along field test (tol=%.0e):"%self.tol_pol) - self.yf.msg(" Passed by %d out of %d."%(len(list_passed),self.NSimulations)) - self.list_error(len(list_passed)) - #print(list_passed) - #print(pol_x_check) - - #print(self.time_steps) - self.yf.msg(" ") - self.yf.msg("Based on the analysis, the suggested time step is: ") - self.yf.msg("### %d as ###"%self.time_steps[list_passed[0]]) - self.yf.msg("------------------------------") - def electron_conservation_test(self,RTDB): """ Tests if elements of ratio_carriers are greater than tolerance. From 8d6a980139381f7941d5677675095995f6165385 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Wed, 27 May 2020 19:48:06 +0200 Subject: [PATCH 126/497] Fixed issues and adjusted tolerances --- tutorial/real-time/TD_inputs/td_ip_qssin.in | 2 +- tutorial/real-time/optimize_time_step.py | 5 +++-- yambopy/rt/rt_timestep_optimize.py | 19 ++++++++++++++----- 3 files changed, 18 insertions(+), 8 deletions(-) diff --git a/tutorial/real-time/TD_inputs/td_ip_qssin.in b/tutorial/real-time/TD_inputs/td_ip_qssin.in index c51f7ccb..7e5a412b 100644 --- a/tutorial/real-time/TD_inputs/td_ip_qssin.in +++ b/tutorial/real-time/TD_inputs/td_ip_qssin.in @@ -27,7 +27,7 @@ HXC_Potential= "IP" # [SC] SC HXC Potential % RTBands 3 | 6 | # [RT] Bands % -Integrator= "EULER RK2 RWA" # [RT] Integrator. Use keywords space separated ( "EULER/EXPn/INV" "SIMPLE/RK2/RK4/HEUN" "RWA") +Integrator= "EULER RK2" # [RT] Integrator. Use keywords space separated ( "EULER/EXPn/INV" "SIMPLE/RK2/RK4/HEUN" "RWA") PhLifeTime= 0.000000 fs # [RT] Constant Dephasing Time RTstep= 10.00000 as # [RT] Real Time step length NETime= 30.000000 fs # [RT] Simulation Time diff --git a/tutorial/real-time/optimize_time_step.py b/tutorial/real-time/optimize_time_step.py index a75ecb8c..406e98ed 100644 --- a/tutorial/real-time/optimize_time_step.py +++ b/tutorial/real-time/optimize_time_step.py @@ -16,5 +16,6 @@ SAVE_path = 'database/FixSymm/SAVE' #YamboRTStep_Optimize(input_path=args.input_file,SAVE_path=SAVE_path) - YamboRTStep_Optimize(input_path=args.input_file,SAVE_path=SAVE_path,RUN_path=args.directory,tol_pol=1e-4) - #YamboRTStep_Optimize(input_path=args.input_file,SAVE_path=SAVE_path,RUN_path=args.directory,TStep_MAX=30,TStep_increase=10,NSimulations=4) + #YamboRTStep_Optimize(input_path=args.input_file,SAVE_path=SAVE_path,RUN_path=args.directory,TStep_MAX=80,TStep_increase=20,NSimulations=4,ref_time=60,tol_pol=5e-3) + #YamboRTStep_Optimize(input_path=args.input_file,SAVE_path=SAVE_path,RUN_path=args.directory,TStep_MAX=12,TStep_increase=2,NSimulations=6,ref_time=60,tol_pol=5e-3) + YamboRTStep_Optimize(input_path=args.input_file,SAVE_path=SAVE_path,RUN_path=args.directory,TStep_MAX=12,TStep_increase=2,NSimulations=6) diff --git a/yambopy/rt/rt_timestep_optimize.py b/yambopy/rt/rt_timestep_optimize.py index dbc4d29a..787b0d7e 100644 --- a/yambopy/rt/rt_timestep_optimize.py +++ b/yambopy/rt/rt_timestep_optimize.py @@ -20,7 +20,7 @@ class YamboRTStep_Optimize(): """ - def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time-step_optimize',yambo_rt='yambo_rt',ref_time=30,TStep_MAX=30,TStep_increase=5,NSimulations=6,db_manager=True,tol_eh=1e-4,tol_pol=1e-3,plot_results=True): + def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time-step_optimize',yambo_rt='yambo_rt',ref_time=60,TStep_MAX=30,TStep_increase=5,NSimulations=6,db_manager=True,tol_eh=1e-4,tol_pol=5e-3,Tpoints_min=30,plot_results=True): #Setting global variables self.scheduler = Scheduler.factory input_path, input_name = input_path.rsplit('/',1) @@ -32,6 +32,7 @@ def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time self.TStep_MAX = TStep_MAX self.TStep_increase = TStep_increase self.NSimulations = NSimulations + self.Tpoints_min = Tpoints_min self.tol_eh = tol_eh self.tol_pol= tol_pol #Generate directories @@ -51,8 +52,8 @@ def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time self.yf.msg("Exiting...") exit() #Compute the dipoles, then prepare RT input - self.COMPUTE_dipoles() self.FIND_values() + self.COMPUTE_dipoles() #Run RT simulations and analyse data self.RUN_convergence() #[OPTIONAL] plot results @@ -96,8 +97,12 @@ def FIND_values(self): self.yf.msg("Please use the variable Field1_FWHM to set field width (not Field1_Width)") self.yf.msg("Exiting...") exit() - self.yf.msg("with FWHM: %f %s"%(self.yin['Field1_FWHM'][0],self.yin['Field1_FWHM'][1])) - FieldTime = 6.*self.yin['Field1_FWHM'][0] + fwhm = self.yin['Field1_FWHM'][0] + sigma = fwhm/(2*np.sqrt(2*np.log(2))) #Standard deviation from FWHM from normal distr. + sigma = np.around(sigma,2) + self.yf.msg("with FWHM: %f %s"%(fwhm,self.yin['Field1_FWHM'][1])) + self.yf.msg("with dev.st.: %f %s"%(sigma,self.yin['Field1_FWHM'][1])) + FieldTime = 6.*sigma self.yf.msg("Field direction: %s"%(str(self.yin['Field1_Dir'][0]))) @@ -109,6 +114,10 @@ def FIND_values(self): #Set simulations time settings (field time + lcm(time_steps) + hardcoded duration to analyse) ts_lcm = float(np.lcm.reduce(self.time_steps))/1000. # in fs + if self.ref_time/ts_lcm Date: Wed, 12 Aug 2020 18:21:31 +0200 Subject: [PATCH 127/497] Started development of double grid workflow for RT simulations. Created new modules: yambopy/double_grid [containing workflow] materials/ [database of yambopy-fied input files] Created new tutorial: tutorial/double-grid --- materials/__init__.py | 2 + materials/hbn_test.py | 84 + materials/snse_bulk.py | 111 + setup.py | 2 + tutorial/double-grid/dg_test.py | 42 + .../input_data/pseudos/B.pbe-mt_fhi.UPF | 1816 +++++++++++++++++ .../input_data/pseudos/N.pbe-mt_fhi.UPF | 1742 ++++++++++++++++ tutorial/double-grid_tutorial.md | 37 + yambopy/__init__.py | 6 +- yambopy/double_grid/__init__.py | 6 + yambopy/double_grid/dg_convergence.py | 433 ++++ yambopy/double_grid/dg_setup.py | 86 + 12 files changed, 4364 insertions(+), 3 deletions(-) create mode 100644 materials/__init__.py create mode 100644 materials/hbn_test.py create mode 100644 materials/snse_bulk.py create mode 100644 tutorial/double-grid/dg_test.py create mode 100644 tutorial/double-grid/input_data/pseudos/B.pbe-mt_fhi.UPF create mode 100644 tutorial/double-grid/input_data/pseudos/N.pbe-mt_fhi.UPF create mode 100644 tutorial/double-grid_tutorial.md create mode 100644 yambopy/double_grid/__init__.py create mode 100644 yambopy/double_grid/dg_convergence.py create mode 100644 yambopy/double_grid/dg_setup.py diff --git a/materials/__init__.py b/materials/__init__.py new file mode 100644 index 00000000..1d4cbe6f --- /dev/null +++ b/materials/__init__.py @@ -0,0 +1,2 @@ +from materials.hbn_test import * +from materials.snse_bulk import* diff --git a/materials/hbn_test.py b/materials/hbn_test.py new file mode 100644 index 00000000..8d9ec2d6 --- /dev/null +++ b/materials/hbn_test.py @@ -0,0 +1,84 @@ +from qepy import * +from yambopy import * + +class hBN_1l_test(): + """ + Input files for hBN monolayer for testing purposes (i.e., UNCONVERGED) + + """ + + def __init__(self,prefix='bn_TEST',pseudo_path='./pseudos'): + + self.prefix = prefix + self.pseudos = pseudo_path + + self.scfin = self.scf() + self.nscfin = self.nscf() + self.ipin = self.ip() + + def get_inputfile(self): + """ Define a Quantum espresso input file for boron nitride + """ + layer_separation = 12 + qe = PwIn() + qe.set_atoms([['N',[0.0,0.0,0.5]], + ['B',[1/3,2/3,0.5]]]) + qe.atypes = {'B': [10.811, "B.pbe-mt_fhi.UPF"], + 'N': [14.0067,"N.pbe-mt_fhi.UPF"]} + + qe.control['prefix'] = "'%s'"%self.prefix + qe.control['verbosity'] = "'high'" + qe.control['wf_collect'] = '.true.' + qe.control['pseudo_dir'] = "'%s'"%self.pseudos + qe.system['celldm(1)'] = 4.7 + qe.system['celldm(3)'] = layer_separation/qe.system['celldm(1)'] + qe.system['ecutwfc'] = 60 + qe.system['occupations'] = "'fixed'" + qe.system['nat'] = 2 + qe.system['ntyp'] = 2 + qe.system['ibrav'] = 4 + qe.kpoints = [9, 9, 1] + qe.electrons['conv_thr'] = 1e-10 + return qe + + #scf + def scf(self): + qe = self.get_inputfile() + qe.control['calculation'] = "'scf'" + qe.kpoints = [9,9,1] + return qe + + #nscf + def nscf(self): + qe = self.get_inputfile() + qe.control['calculation'] = "'nscf'" + qe.electrons['diago_full_acc'] = ".true." + qe.electrons['conv_thr'] = 1e-8 + qe.system['nbnd'] = 70 + qe.system['force_symmorphic'] = ".true." + qe.kpoints = [18,18,1] + return qe + + #ip + def ip(self): + yip = YamboIn() + yip.arguments.append('chi') + yip.arguments.append('dipoles') + yip.arguments.append('optics') + yip['QpntsRXd']=[1,1] + yip['DipBands']=[1,70] + yip['NElectro']=8 + yip['DmRngeXd']=[[0.1,0.1],'eV'] + yip['ETStpsXd']=500 + yip['FFTGvecs']=[30,'Ry'] + yip['BndsRnXd']=[1,70] + yip['EnRngeXd']=[[0.,10.],'eV'] + yip['LongDrXd']=[1.0,0.0,0.0] + yip['Chimod']="'IP'" + return yip + + def __str__(self): + s = "" + s += "material: hBN monolayer for TESTING purposes\n" + s += "input files available: qe-scf, qe-nscf, yambo-ip" + return s diff --git a/materials/snse_bulk.py b/materials/snse_bulk.py new file mode 100644 index 00000000..fdb3ac7d --- /dev/null +++ b/materials/snse_bulk.py @@ -0,0 +1,111 @@ +from qepy import * +from yambopy import * + +class SnSe_bulk(): + """ + Input files for SnSe bulk + + Notes: + - Pseudopotentials from pseudo dojo + (PBE, norm-conserving, full relativistic, standard accuracy) + - Atomic positions at EXPERIMENTAL coordinates [Sint & al., Act. Cryst. B (2016)] + - Pcmn lattice axes orientation is used + - Spin-orbit is omitted [but can be easily added] + """ + + def __init__(self,prefix='snse_nosoc',pseudo_path='./pseudos'): + + self.prefix = prefix + self.pseudos = pseudo_path + + self.scf = scf() + self.nscf = nscf() + self.ip = ip() + + def get_inputfile(self): + """ Define a Quantum espresso input file for tin selenide + """ + qe = PwIn() + qe.set_atoms([['Sn',[0.89703,0.75,0.88151]], + ['Sn',[0.39703,0.25,0.61849]], + ['Sn',[0.10297,0.25,0.11849]], + ['Sn',[0.60297,0.75,0.38151]], + ['Se',[0.51796,0.75,0.14477]], + ['Se',[0.01796,0.25,0.35523]], + ['Se',[0.48204,0.25,0.85523]], + ['Se',[0.98204,0.75,0.64477]]]) + qe.atypes = {'Sn': [118.71, "Sn.pbe_nc_fr_standard_dojo.upf"], + 'Se': [78.96,"Se.pbe_nc_fr_standard_dojo.upf"]} + + qe.control['prefix'] = "'%s'"%self.prefix + qe.control['verbosity'] = "'high'" + qe.control['wf_collect'] = '.true.' + qe.control['pseudo_dir'] = "'%s'"%self.pseudos + qe.system['celldm(1)'] = 8.3936904098 + qe.system['celldm(2)'] = 0.9345325604 + qe.system['celldm(3)'] = 2.5877570777 + qe.system['ecutwfc'] = 80 + qe.system['occupations'] = "'fixed'" + qe.system['vdw_corr']= "'grimme-d2'" + qe.system['nat'] = 8 + qe.system['ntyp'] = 2 + qe.system['ibrav'] = 8 + qe.electrons['conv_thr'] = 1e-8 + + qe.kpoints = [9,9,3] + return qe + + #scf + def scf(self): + qe = self.get_inputfile() + qe.control['calculation'] = "'scf'" + qe.kpoints = [9,9,3] + return qe + + #nscf + def nscf(self): + qe = self.get_inputfile() + qe.control['calculation'] = "'nscf'" + qe.electrons['diago_full_acc'] = ".true." + qe.electrons['conv_thr'] = 1e-8 + qe.system['nbnd'] = 70 + qe.system['force_symmorphic'] = ".true." + qe.kpoints = [18,18,6] + return qe + + #ip + def ip(self): + yip = YamboIn() + yip.arguments.append('chi') + yip.arguments.append('dipoles') + yip.arguments.append('optics') + yip['DIP_ROLEs']= "'k c v'" + yip['DIP_CPU'] = "'32 1 2'" + yip['X_ROLEs']= "'q g k c v'" + yip['X_CPU'] = "'1 1 32 1 2'" + yip['QpntsRXd']=[1,1] + yip['DipBands']=[50,70] + yip['DmRngeXd']=[[0.05,0.05],'eV'] + yip['ETStpsXd']=2000 + yip['FFTGvecs']=[30,'Ry'] + yip['BndsRnXd']=[50,70] + yip['EnRngeXd']=[[0.,3.],'eV'] + yip['LongDrXd']=[0.61237,0.61237,0.5] #Pump with laser direction at 30 degs with normal to the sample + + # \ | ##################### + # \ | # sqrt(6)/4 ^ + # \| # |__ > + ############## # + ### SAMPLE ### # SAMPLE PLANE xy + ############## ##################### + + yip['Chimod']="'IP'" + yip['XfnQP_E']=[0.368058,1.,1.] #This matches the fundamental GW gap with that of Shi and Kioupakis + #yip['XfnQP_E']=[0.47732,1.,1.] #This matches the minimum direct GW gap with that of Shi and Kioupakis + return yip + + def __str__(self): + s = "" + s += "material: SnSe bulk\n" + s += "input files available: qe-scf, qe-nscf, yambo-ip" + return s diff --git a/setup.py b/setup.py index 79deb04f..6a1e25a8 100644 --- a/setup.py +++ b/setup.py @@ -5,10 +5,12 @@ 'yambopy.dbs', 'yambopy.bse', 'yambopy.rt', + 'yambopy.double_grid', 'yambopy.data', 'yambopy.plot', 'yambopy.tools', 'qepy', + 'materials', 'schedulerpy', 'yamboparser'] diff --git a/tutorial/double-grid/dg_test.py b/tutorial/double-grid/dg_test.py new file mode 100644 index 00000000..649fbfe7 --- /dev/null +++ b/tutorial/double-grid/dg_test.py @@ -0,0 +1,42 @@ +from qepy import * +from yambopy import * +from materials import * + +# Path of executables +pw = 'pw.x' +p2y = '/Users/fulvio.paleari/software/yambo-andreaM/bin/p2y' +yambo = '/Users/fulvio.paleari/software/yambo-andreaM/bin/yambo' +ypp = '/Users/fulvio.paleari/software/yambo-andreaM/bin/ypp' + +prefix = 'bn' + +# List of coarse grids (CG) +cg_grids = [[3,3,1],[6,6,1],[9,9,1],[12,12,1]] +# List of random fine grids (FG) +fg_grids = [['9_fg','18_fg','36_fg'],['36_fg','72_fg','144_fg'],['81_fg'],['144_fg']] + +# Laser energy (eV) +E_laser = 5. + +# Paths of input data: QE scf save, pseudos +input_data = '/Users/fulvio.paleari/software/whypy/yambo-whypy-devel/tutorial/double-grid/input_data' +scf_save_path = input_data +pseudo_path = '%s/pseudos'%input_data +work_dir = '/Users/fulvio.paleari/software/whypy/yambo-whypy-devel/tutorial/double-grid' + +#Submission script to scheduler +qe_run_script = None +yambo_run_script = None + +# BN inputs +bn_inp = hBN_1l_test(prefix=prefix,pseudo_path=pseudo_path) +qe_input = bn_inp.nscfin +yambo_input = bn_inp.ipin + +#QE output prefix +nscf_out = "nscf" #"slurm" +#Yambo output folder(s): +y_out_dir = "results" + +#Call to main class +YamboDG_Optimize(cg_grids,fg_grids,prefix,qe_input,yambo_input,scf_save_path,pseudo_path,RUN_path=work_dir,nscf_out=nscf_out,y_out_dir=y_out_dir,E_laser=E_laser,pw=pw,yambo=yambo,ypp=ypp,p2y=p2y,STEPS='all') diff --git a/tutorial/double-grid/input_data/pseudos/B.pbe-mt_fhi.UPF b/tutorial/double-grid/input_data/pseudos/B.pbe-mt_fhi.UPF new file mode 100644 index 00000000..f0a1a4be --- /dev/null +++ b/tutorial/double-grid/input_data/pseudos/B.pbe-mt_fhi.UPF @@ -0,0 +1,1816 @@ + + + Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 + Origin: Abinit web site + Date: 08-Sep-2012 (PG) + Pseudopotential type: SL + Element: B + Functional: PBE + + Suggested minimum cutoff for wavefunctions: 0. Ry + Suggested minimum cutoff for charge density: 0. 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1.700151699840946E-016 6.607705266053351E-017 + 2.509009494397199E-017 9.302199831839037E-018 3.365313345358081E-018 1.187233626413341E-018 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + + diff --git a/tutorial/double-grid/input_data/pseudos/N.pbe-mt_fhi.UPF b/tutorial/double-grid/input_data/pseudos/N.pbe-mt_fhi.UPF new file mode 100644 index 00000000..7b15b9b1 --- /dev/null +++ b/tutorial/double-grid/input_data/pseudos/N.pbe-mt_fhi.UPF @@ -0,0 +1,1742 @@ + + + Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 + Origin: Abinit web site + Date: 08-Sep-2012 (PG) + Pseudopotential type: SL + Element: N + Functional: PBE + + Suggested minimum cutoff for wavefunctions: 0. Ry + Suggested minimum cutoff for charge density: 0. Ry + The Pseudo was generated with a Scalar-Relativistic Calculation + L component and cutoff radius for Local Potential: 2 0.0000 + + Valence configuration: + nl pn l occ Rcut Rcut US E pseu + 2s 2 0 2.00 0.000 0.000 0.000000 + 2p 2 1 3.00 0.000 0.000 0.000000 + 3d 3 2 0.00 0.000 0.000 0.000000 + 4f 4 3 0.00 0.000 0.000 0.000000 + + Generation configuration: not available. + Comment: + nitrogen, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof (1996), l + + + + + + + + 8.928571428571400E-004 9.149107142857100E-004 9.375090089285700E-004 9.606654814491100E-004 + 9.843939188408999E-004 1.008708448636300E-003 1.033623547317600E-003 1.059154048936300E-003 + 1.085315153945100E-003 1.112122438247500E-003 1.139591862472200E-003 1.167739781475300E-003 + 1.196582954077700E-003 1.226138553043400E-003 1.256424175303600E-003 1.287457852433600E-003 + 1.319258061388700E-003 1.351843735505000E-003 1.385234275772000E-003 1.419449562383600E-003 + 1.454509966574400E-003 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0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + + diff --git a/tutorial/double-grid_tutorial.md b/tutorial/double-grid_tutorial.md new file mode 100644 index 00000000..92891fbf --- /dev/null +++ b/tutorial/double-grid_tutorial.md @@ -0,0 +1,37 @@ +Tutorial +======== + +How to converge the time step of a Yambo RT simulation. + +- Examples are in: tutorial/real-time +- Yambopy code is at: yambopy/rt, yambopy/io, yambopy/dbs + +## Ground state calculation + +0. Calculate the ground state properties of your system using Quantum espresso (scf and nscf runs). + - Examples: python gs_bn.py -sn + +## RT Convergence + +1. Setup the RT yambo database automatically + - call function YamboRTSetup(field_direction,prefix,[OPTIONAL VARIABLES]) + - Optional variables include setting nscf, SAVE, and yambo executable paths + - Info on YamboRTSetup in yambopy/rt/rt_setup.py + - Examples: python prepare_rt.py -f E_x E_y E_z -p qe_prefix + +2. Run convergence tests for time steps (optimize_time_step.py) + - call function YamboRTStep_Optimize(input_path,SAVE_path,TStep_MAX,TStep_increase,NSimulations,[OPTIONAL VARIABLES]) + - Optional variables include setting max time step, time step increase, max number of runs, run duration, tolerance for convergence tests + - Info on YamboRTStep_Optimize in yambopy/rt/rt_timestep_optimize.py + - Examples: python optimize_time_step.py -F input_file_path -D RUN_path + +3. Minimal python script to run the bn tutorial: + + .. code-block:: python + + from yambopy import * + + YamboRTSetup([1,0,0],'bn') #Field direction and QE prefix + + YamboRTStep_Optimize('TD_inputs/td_ip.in','database/FixSymm/SAVE') #RT input and SAVE paths + .. diff --git a/yambopy/__init__.py b/yambopy/__init__.py index a32f8062..fb6a3dfd 100644 --- a/yambopy/__init__.py +++ b/yambopy/__init__.py @@ -79,8 +79,8 @@ class yambopyenv(): from yambopy.rt.rt_setup import * from yambopy.rt.rt_timestep_optimize import * +#doublegrid files +from yambopy.double_grid.dg_convergence import * + #data from yambopy.data import * - - - diff --git a/yambopy/double_grid/__init__.py b/yambopy/double_grid/__init__.py new file mode 100644 index 00000000..274c26e0 --- /dev/null +++ b/yambopy/double_grid/__init__.py @@ -0,0 +1,6 @@ +# +# This file is part of yambopy +# +""" +submodule with classes to read DG calculations +""" diff --git a/yambopy/double_grid/dg_convergence.py b/yambopy/double_grid/dg_convergence.py new file mode 100644 index 00000000..06cd74f3 --- /dev/null +++ b/yambopy/double_grid/dg_convergence.py @@ -0,0 +1,433 @@ +from yambopy import * +from qepy import * +from schedulerpy import * +import os +import subprocess + +class YamboDG_Optimize(): + """ + Class to generate and run convergence tests for the yambo double grid. + + - Needs a quantum espresso scf save folder + - Needs nscf (qe) and independent-particles (ip, yambo) inputs + - Needs lists of coarse grids (CG) and fine grids (FG); [NOTE] Only random FG presently implemented. + - Additional arguments: directory paths, file names, experimental laser energy, etc. + - The workflow is divided in FOUR STEPS that can be executed separately: + 1. nscf CG [STEPS='1'] + 2. nscf FG and ip CG [STEPS='2'] + 3. ip FG [STEPS='3'] + 4. plot results [STEPS='4'] + + Example of use: + .. code-block:: python + + YamboDG_Optimize(cg_grids,fg_grids,prefix,scf_path,pseudo_path,...,STEP='all') + + """ + + def __init__(self,cg_grids,fg_grids,prefix,nscf_input,ip_input,scf_save_path,pseudo_path,RUN_path='./',nscf_out="nscf",y_out_dir="results",qe_run_script=None,yambo_run_script=None,E_laser=0.,pw='pw.x',yambo='yambo',ypp='ypp',p2y='p2y',STEPS='all'): + + #Setting global variables + self.scheduler = Scheduler.factory + self.cg_grids = cg_grids + self.cg_strings = [] + for cg in cg_grids: self.cg_strings.append("%dx%dx%d"%(cg[0],cg[1],cg[2])) + self.fg_grids = fg_grids + self.fg_strings = [] + for fg in self.fg_grids: + temp_ls = [] + for i in range(len(fg)): temp_ls.append(str(fg[i])+'_fg') + self.fg_strings.append(temp_ls) + self.prefix = prefix + self.scf_save_path = scf_save_path + self.pseudo_path = pseudo_path + self.RUN_path = RUN_path + + # Path of nscf and ip calculations and final plots + self.nscf_dir = '%s/nscf_grids'%RUN_path + self.ip_dir = '%s/ip_grids'%RUN_path + self.plot_dir = '%s/plots'%RUN_path + if not os.path.isdir(self.nscf_dir): os.mkdir(self.nscf_dir) + if not os.path.isdir(self.ip_dir): os.mkdir(self.ip_dir) + + #Inputs + self.nscf_inp = nscf_input + self.ip_inp = ip_input + + #Start IO + self.yf = YamboIO(out_name='YAMBOPY_double-grid_Optimize.log',out_path=self.RUN_path,print_to_shell=True) + self.yf.IO_start() + + self.yf.msg("So far so good.") + + self.yf.IO_close() + + # def create_folder_structure(self,SAVE_path): + # + # if not os.path.isdir(self.RUN_path): + # shell = self.scheduler() + # shell.add_command('mkdir -p %s'%self.RUN_path) + # shell.add_command('cd %s ; ln -s ../%s . ; cd ..'%(self.RUN_path,SAVE_path)) + # shell.run() + # shell.clean() + # + # if not os.path.islink('%s/SAVE'%self.RUN_path): + # shell = self.scheduler() + # shell.add_command('cd %s ; ln -s ../%s . ; cd ..'%(self.RUN_path,SAVE_path)) + # shell.run() + # shell.clean() + # + # def FIND_values(self): + # """ + # Determine time step values to be run and simulation lengths. + # """ + # + # #Check which laser is used + # if self.yin['Field1_kind']=="DELTA": + # self.yf.msg("Field kind: DELTA") + # FieldTime = 0. + # + # if self.yin['Field1_kind']=="QSSIN": + # self.yf.msg("Field kind: QSSIN") + # if 'Field1_FWHM' in self.yin.variables.keys(): + # if self.yin['Field1_FWHM']==0.: # Here RaiseError may be used + # self.yf.msg("Please use the variable Field1_FWHM to set field width (not Field1_kind)") + # self.yf.msg("Exiting...") + # exit() + # else: + # self.yf.msg("Please use the variable Field1_FWHM to set field width (not Field1_Width)") + # self.yf.msg("Exiting...") + # exit() + # fwhm = self.yin['Field1_FWHM'][0] + # sigma = fwhm/(2*np.sqrt(2*np.log(2))) #Standard deviation from FWHM from normal distr. + # sigma = np.around(sigma,2) + # self.yf.msg("with FWHM: %f %s"%(fwhm,self.yin['Field1_FWHM'][1])) + # self.yf.msg("with dev.st.: %f %s"%(sigma,self.yin['Field1_FWHM'][1])) + # FieldTime = 6.*sigma + # + # self.yf.msg("Field direction: %s"%(str(self.yin['Field1_Dir'][0]))) + # + # #Set time steps + # time_steps = [ self.TStep_MAX - i*self.TStep_increase for i in range(self.NSimulations)] + # self.time_steps = [ ts for ts in time_steps if ts>0 ] + # self.NSimulations = len(self.time_steps) + # self.TSteps_min_max=[self.TStep_MAX,self.TStep_MAX-(self.NSimulations-1)*self.TStep_increase] + # + # #Set simulations time settings (field time + lcm(time_steps) + hardcoded duration to analyse) + # ts_lcm = float(np.lcm.reduce(self.time_steps))/1000. # in fs + # if self.ref_time/ts_lcm %s.log'%(self.yambo_rt,DIP_folder,DIP_folder,DIP_folder)) + # shell.run() + # shell.clean() + # else: + # self.yf.msg("Dipoles found.") + # + # self.DIP_folder = DIP_folder + # + # def input_to_run(self,param,value,units): + # """ + # Generate input for a specific run + # """ + # from copy import deepcopy + # yrun = deepcopy(self.yin) + # yrun[param] = [ value, units] + # return yrun + # + # def RUN_convergence(self,param='RTstep',units='as'): + # """ + # Run the yambo_rt calculations flow. + # """ + # self.yf.msg("Running RT time step convergence...") + # RToutput = [] + # NaN_check = [] + # eh_check = [] + # pol_sq_check = [] + # pol_x_check = [] + # time_steps = self.time_steps + # for i,ts in enumerate(time_steps): + # self.yf.msg("Running simulation for time step: %d as"%ts) + # + # # Part 1: file preparation and run + # filename = '%s_%05d%s.in'%(param,ts,units) + # folder = filename.split('.')[0] + # #self.yf.msg('%s %s'%(filename,folder)) + # yrun = self.input_to_run(param,ts,units) + # yrun.write('%s/%s'%(self.RUN_path,filename)) + # shell = self.scheduler() + # shell.add_command('cd %s'%self.RUN_path) + # #THIS must be replaced by a more advanced submission method + # shell.add_command('%s -F %s -J %s,%s -C %s 2> %s.log'%(self.yambo_rt,filename,folder,self.DIP_folder,folder,folder)) + # shell.run() + # shell.clean() + # + # # Part 2: perform single-run analysis and store output + # out_dir = '%s/%s'%(self.RUN_path,folder) + # #Read output + # RTDB = YamboRTDB(calc=out_dir) #Read output + # RToutput_no_nan, NaN_test = self.nan_test(RTDB) #[TEST1] NaN and overflow + # RToutput.append(RToutput_no_nan) + # if NaN_test: eh_test = self.electron_conservation_test(RTDB) #[TEST2] Electron number + # else: eh_test = False + # NaN_check.append(NaN_test) + # eh_check.append(eh_test) + # + # # Part 3: perform polarization tests between subsequent runs + # if i==0: passed_counter = 0 + # if i>0: + # pol_sq_test, pol_x_test, passed_counter = self.ANALYSE_pol(RToutput,eh_check,passed_counter) #[TEST3],[TEST4] Polarization squared and along field direction + # pol_sq_check.append(pol_sq_test) + # pol_x_check.append(pol_x_test) + # + # # Part 4: decide if convergence was reached or we have to keep going + # if passed_counter==2: + # TStep_passed = self.time_steps[i-2] + # break + # + # if passed_counter==2: self.TStep_passed = TStep_passed + # if passed_counter==1: self.TStep_passed = self.time_steps[-2] + # if passed_counter==0: self.TStep_passed = None + # + # self.NSimulations = len(RToutput) + # self.RToutput = RToutput + # self.ANALYSE_output(NaN_check,eh_check,pol_sq_check,pol_x_check,passed_counter) + # + # def ANALYSE_output(self,NaN,eh,pol2,polx,passed): + # """ + # Output information and suggestion for an optimal time step. + # - There are two values of tolerance: one for carriers, one for polarization + # - Four increasingly stringent checks are performed: + # [1] NaN and overflow check to exclude botched runs + # [2] Conservation of electron number check + # [3] Error check of |pol|^2 (assuming lowest time step as reference) + # [4] Error check of pol along the field direction + # """ + # self.yf.msg("---------- ANALYSIS ----------") + # + # NaN_passed = sum(NaN) + # self.yf.msg("[1] NaN and overflow test:") + # self.yf.msg(" Passed by %d out of %d."%(NaN_passed,self.NSimulations)) + # + # eh_passed = sum(eh) + # self.yf.msg("[2] Conservation of electron number test (tol=%.0e):"%self.tol_eh) + # self.yf.msg(" Passed by %d out of %d."%(eh_passed,self.NSimulations)) + # + # pol2_passed = sum(pol2) + # self.yf.msg("[3] Error in |pol|^2 test (tol=%.0e):"%self.tol_pol) + # self.yf.msg(" Passed by %d out of %d."%(pol2_passed,self.NSimulations-1)) + # + # polx_passed = sum(polx) + # self.yf.msg("[4] Error in pol along field test (tol=%.0e):"%self.tol_pol) + # self.yf.msg(" Passed by %d out of %d."%(polx_passed,self.NSimulations-1)) + # + # if passed == 1: + # self.yf.msg(" ") + # self.yf.msg("[WARNING] The lowest time step passed all the tests, but the") + # self.yf.msg(" additional safety run with a reduced step was") + # self.yf.msg(" not done due to NSimulations limit being reached.") + # + # if self.NSimulations == 2 or self.NSimulations == 3: + # self.yf.msg(" ") + # self.yf.msg("[WARNING] The largest time step already looks converged.") + # + # tp = self.TStep_passed + # self.yf.msg(" ") + # self.yf.msg("Based on the analysis, the suggested time step is: ") + # if tp is not None: self.yf.msg("### %d as ###"%tp) + # else: self.yf.msg("[ERR] NSimulations limit reached before converged value was found.") + # self.yf.msg("------------------------------") + # + # def ANALYSE_pol(self,RToutput,eh_check,passed): + # """ + # Driver with the logical structure to manage polarization tests + # """ + # if eh_check[-1]==True and eh_check[-2]==True: + # pol_sq_test = self.pol_error_test(RToutput,which_pol='pol_sq') + # pol_x_test = self.pol_error_test(RToutput,which_pol='pol_along_field') + # + # if pol_sq_test and pol_x_test: passed = passed + 1 + # else: passed = 0 + # + # else: + # pol_sq_test = False + # pol_x_test = False + # + # return pol_sq_test, pol_x_test, passed + # + # def nan_test(self,RTDB): + # """ + # Check computed polarizations for NaN values. + # """ + # NaN_test = True + # # Check for NaN + # if np.isnan(RTDB.polarization).any() or np.isnan(RTDB.diff_carriers).any(): + # RTDB.polarization = np.nan_to_num(RTDB.polarization) #Set to zero for plots + # NaN_test = False + # #self.yf.msg("[WARNING] Yambo produced NaN values during this run") + # # Check for +/-Infinity + # if np.greater(np.abs(RTDB.polarization),overflow).any(): + # RTDB.polarization[np.abs(RTDB.polarization)>overflow] = 0. #Set to zero for plots + # NaN_test = False + # #self.yf.msg("[WARNING] Yambo produced Infinity values during this run") + # + # return RTDB, NaN_test + # + # def electron_conservation_test(self,RTDB): + # """ + # Tests if elements of ratio_carriers are greater than tolerance. + # If any of them is, then the simulation in question has not passed the eh_test. + # """ + # eh_carriers = np.greater(RTDB.ratio_carriers,self.tol_eh) + # if any(eh_carriers): eh_test = False + # else: eh_test = True + # return eh_test + # + # def pol_error_test(self,RTout,which_pol): + # """ + # Computes the relative errors of the polarizations for each cached time. + # The cached times coincide for different runs. + # """ + # pol_analyse= [] + # pol_n1 = RTout[-1].polarization + # pol_n0 = RTout[-2].polarization + # if which_pol == 'pol_sq': # Test for |pol|^2 + # pol_analyse_n1 = pol_n1[0]*pol_n1[0] + pol_n1[1]*pol_n1[1] + pol_n1[2]*pol_n1[2] + # pol_analyse_n0 = pol_n0[0]*pol_n0[0] + pol_n0[1]*pol_n0[1] + pol_n0[2]*pol_n0[2] + # if which_pol == 'pol_along_field': # Test for pol along field + # dr, _ = self.pol_along_field() + # pol_analyse_n1 = pol_n1[dr] + # pol_analyse_n0 = pol_n0[dr] + # + # #Perform the test + # rel_err_pol = (pol_analyse_n1-pol_analyse_n0)/self.tol_pol + # error = np.greater(rel_err_pol,1.).any() + # if error: pol_test = False + # else: pol_test = True + # + # return pol_test + # + # def pol_along_field(self): + # field = self.yin['Field1_Dir'] + # if field[0]!=0.: dr,pol_label=[0,'pol-x'] + # elif field[1]!=0.: dr,pol_label=[0,'pol-y'] + # elif field[2]!=0.: dr,pol_label=[0,'pol-z'] + # else: dr,pol_label=[0,'pol-x'] + # return dr,pol_label + # + # def PLOT_output(self,save_dir='plots'): + # """ + # Generic plots generated by default, to be accessed by the user + # """ + # import matplotlib.pyplot as plt + # + # self.yf.msg("Plotting results.") + # out_dir = '%s/%s'%(self.RUN_path,save_dir) + # if not os.path.isdir(out_dir): + # shell = self.scheduler() + # shell.add_command('mkdir -p %s'%out_dir) + # shell.run() + # shell.clean() + # + # time_steps = self.time_steps + # lwidth=0.8 + # ts_colors = plt.cm.gist_rainbow(np.linspace(0.,1.,num=self.NSimulations)) + # + # # Plot for each time step + # for ts in range(self.NSimulations): + # + # pol = self.RToutput[ts].polarization + # pol_sq = pol[0]*pol[0] + pol[1]*pol[1] + pol[2]*pol[2] + # times = np.linspace(0.,self.NETime,num=pol.shape[1]) + # f, (axes) = plt.subplots(4,1,sharex=True) + # axes[0].plot(times, pol[0], '-', lw=lwidth, color='blue', label='pol-x') + # axes[1].plot(times, pol[1], '-', lw=lwidth, color='green', label='pol-y') + # axes[2].plot(times, pol[2], '-', lw=lwidth, color='red', label='pol-z') + # axes[3].plot(times, pol_sq, '-', lw=lwidth, color='orange',label='|pol|^2') + # for ax in axes: + # ax.axhline(0.,lw=0.5,color='gray',zorder=-5) + # ax.legend(loc='upper left') + # f.tight_layout() + # + # plt.savefig('%s/polarizations_%das.png'%(out_dir,self.time_steps[ts]),format='png',dpi=150) + # + # # Plot for all time steps + # f, (axes) = plt.subplots(4,1,sharex=True) + # for ts in range(self.NSimulations): + # + # label = '%das'%time_steps[ts] + # pol = self.RToutput[ts].polarization + # pol_sq = pol[0]*pol[0] + pol[1]*pol[1] + pol[2]*pol[2] + # times = np.linspace(0.,self.NETime,num=pol.shape[1]) + # axes[0].plot(times, pol[0], '-', lw=lwidth, color=ts_colors[ts], label=label) + # axes[1].plot(times, pol[1], '-', lw=lwidth, color=ts_colors[ts], label=label) + # axes[2].plot(times, pol[2], '-', lw=lwidth, color=ts_colors[ts], label=label) + # axes[3].plot(times, pol_sq, '-', lw=lwidth, color=ts_colors[ts], label=label) + # handles, labels = axes[3].get_legend_handles_labels() + # for ax in axes: ax.axhline(0.,lw=0.5,color='gray',zorder=-5) + # + # f.legend(handles, labels, loc='center right') + # f.tight_layout() + # + # plt.savefig('%s/polarizations_comparison.png'%out_dir,format='png',dpi=150) + # + # # Plot for all time steps |pol|^2 + # f, (axes) = plt.subplots(self.NSimulations,1,sharex=True) + # for ts in range(self.NSimulations): + # + # pol = self.RToutput[ts].polarization + # pol_sq = pol[0]*pol[0] + pol[1]*pol[1] + pol[2]*pol[2] + # times = np.linspace(0.,self.NETime,num=pol.shape[1]) + # pol_ts_label = "%das"%time_steps[ts] + # axes[ts].plot(times, pol_sq, '-', lw=lwidth, color=ts_colors[ts], label=pol_ts_label) + # for ax in axes: + # ax.axhline(0.,lw=0.5,color='gray',zorder=-5) + # ax.legend(loc='upper left') + # f.tight_layout() + # + # plt.savefig('%s/polarizations_squared.png'%out_dir,format='png',dpi=150) + # + # # Plot for all time steps along field direction + # dr, pol_label = self.pol_along_field() + # f, (axes) = plt.subplots(self.NSimulations,1,sharex=True) + # for ts in range(self.NSimulations): + # + # pol = self.RToutput[ts].polarization + # times = np.linspace(0.,self.NETime,num=pol.shape[1]) + # pol_ts_label = "%s_%das"%(pol_label,time_steps[ts]) + # axes[ts].plot(times, pol[dr], '-', lw=lwidth, color=ts_colors[ts], label=pol_ts_label) + # for ax in axes: + # ax.axhline(0.,lw=0.5,color='gray',zorder=-5) + # ax.legend(loc='upper left') + # f.tight_layout() + # + # plt.savefig('%s/polarizations_field_direction.png'%out_dir,format='png',dpi=150) + # diff --git a/yambopy/double_grid/dg_setup.py b/yambopy/double_grid/dg_setup.py new file mode 100644 index 00000000..09ce20b1 --- /dev/null +++ b/yambopy/double_grid/dg_setup.py @@ -0,0 +1,86 @@ +import os +from yambopy import * +from schedulerpy import * + +class YamboRTSetup(): + """ + Class to run the setup for RT calculations. + + Must be run outside the folder where the nscf calculation took place. + + Example of use: + + Generate a SAVE file with reduced symmetries: + + .. code-block:: python + + YamboRTSetup(FIELD_direction,QE_prefix,nscf=nscf_path,database=save_path) + + TO DO: make it a command-line tool + """ + def __init__(self,field_dir,prefix,nscf='nscf',database='database',MaxGvecs=None,yambo_rt='yambo_rt',p2y='p2y',ypp='ypp'): + + self.scheduler = Scheduler.factory + self.field_dir = field_dir + self.MaxGvecs = MaxGvecs + self.prefix = prefix + self.yambo_rt = yambo_rt + self.p2y = p2y + self.ypp = ypp + + self.initialize_SAVE(nscf,database) + self.FixSymm(database) + + def initialize_SAVE(self,nscf,database): + """ + Generate SAVE folder from QE nscf calculation + """ + qe_save = '%s/%s.save'%(nscf,self.prefix) + #check if the nscf cycle is present + if os.path.isdir(qe_save): + print('nscf calculation found!') + else: + print('nscf calculation not found!') + exit() + + #check if the SAVE folder is present + if os.path.isdir('%s/SAVE'%database): + print('SAVE database found!') + if not os.path.isdir('%s/SAVE'%database): + print('preparing yambo RT database') + if os.path.isfile('%s/data-file.xml'%qe_save): qe_xml = 'data-file.xml' + if os.path.isfile('%s/data-file-schema.xml'%qe_save): qe_xml = 'data-file-schema.xml' + p2y_run = self.scheduler() + p2y_run.add_command('mkdir -p %s'%database) + p2y_run.add_command('cd %s; %s -F %s > p2y.log'%(qe_save,self.p2y,qe_xml)) + p2y_run.add_command('mv SAVE ../../%s'%database) + p2y_run.run() + + def FixSymm(self,database): + """ + Generate SAVE folder with reduced symmetries starting from original SAVE + """ + filnm1 = 'setup.in' + filnm2 = 'fixsymm.in' + #check if symmetries have been removed + if os.path.isdir('%s/FixSymm'%database): + print('FixSymm folder found!') + if not os.path.isdir('%s/FixSymm'%database): + print('Removing symmetries') + y1 = YamboIn.from_runlevel('-i -V RL',executable=self.yambo_rt,filename=filnm1,folder=database) + if self.MaxGvecs is not None: + y1['MaxGvecs'] = self.MaxGvecs + y1.write('%s/%s'%(database,filnm1)) + yambort_run = self.scheduler() + yambort_run.add_command('cd %s ; %s -F %s; cd ../'%(database,self.yambo_rt,filnm1)) + yambort_run.run() + + y2 = YamboIn.from_runlevel('-y',executable=self.ypp,filename=filnm2,folder=database) + y2['Efield1']=self.field_dir + y2.arguments.append('RmTimeRev') + y2.write('%s/%s'%(database,filnm2)) + + ypp_run = self.scheduler() + ypp_run.add_command('cd %s ; %s -F %s ; cd ../'%(database,self.ypp,filnm2)) + ypp_run.add_command('cd %s/FixSymm ; %s ; cd ../../'%(database,self.yambo_rt)) + ypp_run.run() From e9bd0ed3e68a76713efc96d22b5b8e8083ecbfb6 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 24 Aug 2020 19:13:39 +0200 Subject: [PATCH 128/497] Double grid workflow finished. Only documentation left. --- materials/hbn_test.py | 2 +- tutorial/double-grid/dg_test.py | 2 +- yambopy/double_grid/dg_convergence.py | 306 +++++++++++++++++++++++++- 3 files changed, 302 insertions(+), 8 deletions(-) diff --git a/materials/hbn_test.py b/materials/hbn_test.py index 8d9ec2d6..0bdbc218 100644 --- a/materials/hbn_test.py +++ b/materials/hbn_test.py @@ -74,7 +74,7 @@ def ip(self): yip['BndsRnXd']=[1,70] yip['EnRngeXd']=[[0.,10.],'eV'] yip['LongDrXd']=[1.0,0.0,0.0] - yip['Chimod']="'IP'" + yip['Chimod']="IP" return yip def __str__(self): diff --git a/tutorial/double-grid/dg_test.py b/tutorial/double-grid/dg_test.py index 649fbfe7..39cba680 100644 --- a/tutorial/double-grid/dg_test.py +++ b/tutorial/double-grid/dg_test.py @@ -13,7 +13,7 @@ # List of coarse grids (CG) cg_grids = [[3,3,1],[6,6,1],[9,9,1],[12,12,1]] # List of random fine grids (FG) -fg_grids = [['9_fg','18_fg','36_fg'],['36_fg','72_fg','144_fg'],['81_fg'],['144_fg']] +fg_grids = [[9,18,36],[36,72,144],[81],[144]] # Laser energy (eV) E_laser = 5. diff --git a/yambopy/double_grid/dg_convergence.py b/yambopy/double_grid/dg_convergence.py index 06cd74f3..f33f136b 100644 --- a/yambopy/double_grid/dg_convergence.py +++ b/yambopy/double_grid/dg_convergence.py @@ -3,6 +3,7 @@ from schedulerpy import * import os import subprocess +import matplotlib.pyplot as plt class YamboDG_Optimize(): """ @@ -17,15 +18,28 @@ class YamboDG_Optimize(): 2. nscf FG and ip CG [STEPS='2'] 3. ip FG [STEPS='3'] 4. plot results [STEPS='4'] - - Example of use: + + - Scheme of the workflow: + + NSCF IP + | | + step 1 CG_1 CG_2 ... CG_N | + | | | + step 2 FG_11 ... FG_M1 FG_12 ... FG_M2 ... CG_1 CG_2 ... CG_N + | | + step 3 FG_11 ... FG_M1 FG_12 ... FG_M2 ... + \ | | / + \ \ | / + step 4 _________ PLOTS ______ + + Example of use: .. code-block:: python - YamboDG_Optimize(cg_grids,fg_grids,prefix,scf_path,pseudo_path,...,STEP='all') + YamboDG_Optimize(cg_grids,fg_grids,prefix,scf_path,pseudo_path,...,STEPS='all') """ - def __init__(self,cg_grids,fg_grids,prefix,nscf_input,ip_input,scf_save_path,pseudo_path,RUN_path='./',nscf_out="nscf",y_out_dir="results",qe_run_script=None,yambo_run_script=None,E_laser=0.,pw='pw.x',yambo='yambo',ypp='ypp',p2y='p2y',STEPS='all'): + def __init__(self,cg_grids,fg_grids,prefix,nscf_input,ip_input,scf_save_path,pseudo_path,RUN_path='./',nscf_out="nscf",y_out_dir="results",qe_run_script=None,yambo_run_script=None,E_laser=0.,pw='pw.x',yambo='yambo',ypp='ypp',p2y='p2y',STEPS='all',RUN=True): #Setting global variables self.scheduler = Scheduler.factory @@ -53,16 +67,296 @@ def __init__(self,cg_grids,fg_grids,prefix,nscf_input,ip_input,scf_save_path,pse #Inputs self.nscf_inp = nscf_input self.ip_inp = ip_input + + #Executables + self.pw = pw + self.p2y = p2y + self.ypp = ypp + self.yambo = yambo #Start IO self.yf = YamboIO(out_name='YAMBOPY_double-grid_Optimize.log',out_path=self.RUN_path,print_to_shell=True) self.yf.IO_start() - self.yf.msg("So far so good.") + if STEPS=='1' or STEPS=='all': + self.setup_cg() + if RUN: self.run_jobs(nscf_out,y_out_dir,qe_script=qe_run_script,yambo_script=yambo_run_script) + + if STEPS=='2' or STEPS=='all': + for ig,cg in enumerate(self.cg_strings): + calc_dir = '%s/%s_coarse_grid'%(self.nscf_dir,cg) + calc = self.check_nscf_completed(calc_dir,nscf_out) + if calc: self.yf.msg("NSCF CG %s found."%cg) + else: self.yf.msg("NSCF CG %s NOT found."%cg) + if calc: + yambo_dir = '%s/%s_coarse_grid'%(self.ip_dir,cg) + self.generate_SAVEs(calc_dir,yambo_dir) + self.setup_fg(calc_dir,yambo_dir,self.fg_grids[ig],self.fg_strings[ig]) + if RUN: self.run_jobs(nscf_out,y_out_dir,qe_script=qe_run_script,yambo_script=yambo_run_script) + + if STEPS=='3' or STEPS=='all': + for ig,cg in enumerate(self.cg_strings): + for iff,fg in enumerate(self.fg_strings[ig]): + calc_dir = '%s/%s_coarse_grid/%s'%(self.nscf_dir,cg,fg) + calc = self.check_nscf_completed(calc_dir,nscf_out) + if calc: self.yf.msg("NSCF CG %s FG %s found."%(cg,fg)) + else: self.yf.msg("NSCF CG %s FG %s NOT found."%(cg,fg)) + if calc: + yambo_dir = '%s/%s_coarse_grid/%s'%(self.ip_dir,cg,fg) + if not os.path.isfile('%s/SAVE/ndb.Double_Grid'%yambo_dir): + self.generate_SAVEs(calc_dir,"%s/dg_SAVE"%yambo_dir) + self.setup_yambo_fg(yambo_dir,self.fg_grids[ig][iff],y_out_dir) + if RUN: self.run_jobs(nscf_out,y_out_dir,qe_script=qe_run_script,yambo_script=yambo_run_script) + + if STEPS=='4' or STEPS=='all': + yout = 'o-%s.eps_q1_ip'%y_out_dir + ip_data = [] + ip_labels = [] + # + for ig,cg in enumerate(self.cg_strings): + ip_data_temp = [] + ip_labels_temp = [] + temp_path = '%s/%s_coarse_grid/%s/%s'%(self.ip_dir,cg,y_out_dir,yout) + if os.path.isfile(temp_path): + self.yf.msg("IP CG %s found."%cg) + ip_data_temp.append(np.loadtxt(temp_path)) + ip_labels_temp.append(cg) + else: + self.yf.msg("IP CG %s NOT found."%cg) + for iff,fg in enumerate(self.fg_strings[ig]): + temp_path = '%s/%s_coarse_grid/%s/%s/%s'%(self.ip_dir,cg,fg,y_out_dir,yout) + if os.path.isfile(temp_path): + self.yf.msg("IP CG %s FG %s found."%(cg,fg)) + ip_data_temp.append(np.loadtxt(temp_path)) + ip_labels_temp.append('%s N_FG=%d'%(cg,self.fg_grids[ig][iff])) + else: + self.yf.msg("IP CG %s FG %s NOT found."%(cg,fg)) + ip_data.append(ip_data_temp) + ip_labels.append(ip_labels_temp) + # + ip_data = [ip for ip in ip_data if ip != []] + ip_labels = [ip for ip in ip_labels if ip != []] + self.plot_ip_spectra(ip_data,ip_labels,E_laser) self.yf.IO_close() - # def create_folder_structure(self,SAVE_path): + def setup_cg(self): + """ First step of the workflow: setup CG folder tree and CG nscf calculations + """ + for ig,cg in enumerate(self.cg_grids): + work_dir = "%s/%s_coarse_grid"%(self.nscf_dir,self.cg_strings[ig]) + if not os.path.isdir(work_dir): + os.mkdir(work_dir) + self.generate_inputfile(work_dir,cg) + os.system('cp -r %s/%s.save %s'%(self.scf_save_path,self.prefix,work_dir)) + yambo_dir = "%s/%s_coarse_grid"%(self.ip_dir,self.cg_strings[ig]) + if not os.path.isdir(yambo_dir): + os.mkdir(yambo_dir) + self.ip_inp.write('%s/ip.in'%yambo_dir) + + def setup_fg(self,nscf_cg_dir,ip_cg_dir,fg_grid,fg_string): + """ Second step of the workflow: setup FG folder tree and FG (CG) nscf (ip) calculations + """ + for iff,fg in enumerate(fg_grid): + fg_nscf_inp = '%s_fg.nscf'%self.prefix + rand_nm = 'random_kpt_list_%s.dat'%fg_string[iff] + ypp_inp = 'ypp_fg.in' + work_dir = "%s/%s"%(nscf_cg_dir,fg_string[iff]) + if not os.path.isdir(work_dir): + os.mkdir(work_dir) + os.system('cp -r %s/%s.save %s'%(self.scf_save_path,self.prefix,work_dir)) + yambo_dir = "%s/%s"%(ip_cg_dir,fg_string[iff]) + if not os.path.isdir(yambo_dir): + os.mkdir(yambo_dir) + os.mkdir("%s/dg_SAVE"%yambo_dir) + self.ip_inp.write('%s/ip.in'%yambo_dir) + if not os.path.isfile('%s/%s'%(work_dir,fg_nscf_inp)): + self.generate_ypp_input_random_grid(ip_cg_dir,fg,ypp_inp) + ypp_run = self.scheduler() + ypp_run.add_command('cd %s; %s -F %s > ypp_fg.log'%(ip_cg_dir,self.ypp,ypp_inp)) + ypp_run.add_command('mv o.random_k_pts %s'%rand_nm) + ypp_run.add_command('cp %s %s'%(rand_nm,work_dir)) + ypp_run.run() + kpts_rndm = np.loadtxt('%s/%s'%(work_dir,rand_nm)) + if len(kpts_rndm) != fg: + self.yf.msg("[WARNING] Actual fine grid number of kpts is %d instead of %d"%(len(kpts_rndm),fg)) + self.generate_inputfile(work_dir,fg,klist=kpts_rndm) + + def setup_yambo_fg(self,ip_fg_dir,fg_num,yresults_dir,clean_dg_saves=True): + """ Third step of the workflow: map FG to CG and FG ip calculations + """ + ypp_inp = 'ypp_map.in' + os_run = self.scheduler() + os_run.add_command('cd %s; cp ../%s/ndb.dipoles ../SAVE/ ; cp -r ../SAVE .'%(ip_fg_dir,yresults_dir)) + os_run.run() + self.generate_ypp_input_map_grid(ip_fg_dir,fg_num,ypp_inp) + ypp_run = self.scheduler() + ypp_run.add_command('cd %s; %s -F %s > ypp_map.log'%(ip_fg_dir,self.ypp,ypp_inp)) + ypp_run.run() + if os.path.isfile('%s/SAVE/ndb.Double_Grid'%ip_fg_dir): + self.yf.msg(" Double Grid ready.") + if clean_dg_saves: os.system('rm -r %s/dg_SAVE/SAVE'%ip_fg_dir) + else: + self.yf.msg(" Double Grid NOT ready.") + + def generate_inputfile(self,folder,kpts,klist=None): + """ Modify nscf input file in case of CG or FG kpoint grids + """ + import copy + qe_input = copy.deepcopy(self.nscf_inp) + qe_input.control['pseudo_dir'] = "'%s'"%self.pseudo_path + + if klist is None: + qe_input.kpoints = kpts + else: + qe_input.ktype = "crystal" + qe_input.klist = klist + + qe_input.write('%s/%s.nscf'%(folder,self.prefix)) + + def generate_ypp_input_random_grid(self,folder,fg_num,inp_nm): + """ Create ypp input file for the generation of the FG coordinates [units: yambo "rlu" -> qe "crystal"] + """ + yppin = YamboIn() + yppin.arguments.append('bzgrids') + yppin.arguments.append('Random_Grid') + yppin['OutputAlat'] = self.nscf_inp.system['celldm(1)'] + yppin['cooOut'] = "rlu" + yppin['BZ_random_Nk'] = fg_num + + yppin.write('%s/%s'%(folder,inp_nm)) + + def generate_ypp_input_map_grid(self,folder,fg_num,inp_nm): + """ Create ypp input file for the mapping of the FG grid to the CG grid + """ + yppin = YamboIn() + yppin.arguments.append('kpts_map') + yppin['FineGd_mode']='mixed' + yppin['BZ_DbGd_Nk']=fg_num + yppin.arguments.append('SkipCheck') + yppin['FineGd_DB1_paths'] = ['./dg_SAVE'] + + yppin.write('%s/%s'%(folder,inp_nm)) + + def check_nscf_completed(self,folder,out_prefix): + """ Check if nscf calculation has completed and proceed + """ + status = True + try: + check = subprocess.check_output("grep JOB %s/%s*"%(folder,out_prefix), shell=True, stderr=subprocess.STDOUT) + check = check.decode('utf-8') + check = check.strip().split()[-1] + except subprocess.CalledProcessError as e: + check = "" + if check != "DONE.": status = False + return status + + def generate_SAVEs(self,folder,yambo_folder): + """Generate yambo SAVE folders + """ + if not os.path.isdir('%s/SAVE'%yambo_folder): + self.yf.msg(" Generating SAVE...") + p2y_run = self.scheduler() + p2y_run.add_command('cd %s/%s.save; %s > p2y.log'%(folder,self.prefix,self.p2y)) + p2y_run.add_command('%s > yambo.log'%self.yambo) + p2y_run.add_command('mv SAVE %s'%os.path.abspath(yambo_folder)) + p2y_run.run() + else: + self.yf.msg(" SAVE folder found.") + + def run_jobs(self,out_qe,out_yambo,qe_script=None,yambo_script=None): + """ Automatic job submission + """ + eps_out = 'o-%s.eps_q1_ip'%out_yambo + + for ig,cg in enumerate(self.cg_strings): + + temp_dir = '%s/%s_coarse_grid'%(self.nscf_dir,cg) + check = self.check_nscf_completed(temp_dir,out_qe) + if not check: + self.yf.msg("Running NSCF CG %s..."%cg) ############## Run NSCF CG + if qe_script is None: self.submit_frontend(self.pw,temp_dir,out_qe,prefix=self.prefix) + else: self.submit_cluster(temp_dir,qe_script) + + save_dir = '%s/%s_coarse_grid'%(self.ip_dir,cg) + if os.path.isdir('%s/SAVE'%save_dir): + eps_path = '%s/%s/%s'%(save_dir,out_yambo,eps_out) + condition = ( not os.path.isfile(eps_path) ) or \ + ( os.path.isfile(eps_path) and os.stat(eps_path).st_size == 0 ) + if condition: + self.yf.msg("Running IP CG %s..."%cg) ############ Run IP CG + if yambo_script is None: self.submit_frontend(self.yambo,save_dir,out_yambo) + else: self.submit_cluster(save_dir,yambo_script) + + for fg in self.fg_strings[ig]: + + temp_dir = '%s/%s_coarse_grid/%s'%(self.nscf_dir,cg,fg) + if os.path.isdir(temp_dir): + check = self.check_nscf_completed(temp_dir,out_qe) + if not check: + self.yf.msg("Running NSCF CG %s FG %s..."%(cg,fg)) ######### Run NSCF FG + if qe_script is None: self.submit_frontend(self.pw,temp_dir,out_qe,prefix=self.prefix) + else: self.submit_cluster(temp_dir,qe_script) + + save_dir = '%s/%s_coarse_grid/%s'%(self.ip_dir,cg,fg) + if os.path.isdir('%s/SAVE'%save_dir) and os.path.isfile('%s/SAVE/ndb.Double_Grid'%save_dir): + eps_path = '%s/%s/%s'%(save_dir,out_yambo,eps_out) + condition = ( not os.path.isfile(eps_path) ) or \ + ( os.path.isfile(eps_path) and os.stat(eps_path).st_size == 0 ) + if condition: + self.yf.msg("Running IP CG %s FG %s..."%(cg,fg)) ############ Run IP FG + if yambo_script is None: self.submit_frontend(self.yambo,save_dir,out_yambo) + else: self.submit_cluster(save_dir,yambo_script) + + def submit_frontend(self,code,run_dir,out_file,prefix=None): + """ Submit frontend calculation + """ + run_job = self.scheduler() + if code[-4:]=='pw.x': run_job.add_command('cd %s; %s -inp %s.nscf > %s.out'%(run_dir,code,self.prefix,out_file)) + if code[-4:]=='ambo': run_job.add_command('cd %s; %s -F ip.in -J %s -C %s'%(run_dir,code,out_file,out_file)) + run_job.run() + + def submit_cluster(self,run_dir,script_path): + """ Submit job to cluster + """ + script_name = script_path.rsplit('/',1)[-1] + run_job = self.scheduler() + if not os.path.isfile('%s/%s'%(run_dir,script_name)): run_job.add_command('cp %s %s/'%(script_path,run_dir)) + run_job.add_command('cd %s; sbatch %s'%(run_dir,script_name)) + run_job.run() + + def plot_ip_spectra(self,data,labels,w_laser,fig_name='ip_spectra',xlims=None): + """ Plot results in a dynamic layout (chosen by FP) + """ + if not os.path.isdir(self.plot_dir): os.mkdir(self.plot_dir) + lwidth = 0.8 + f, (axes) = plt.subplots(1,len(data),sharey=True,figsize=(12,4)) + + for ig,cg in enumerate(data): + colors = plt.cm.gist_rainbow(np.linspace(0.,1.,num=len(cg))) + axes[ig].set_ylim(0.,1.1*np.max(cg[0][:,1])) + if xlims is not None: axes[ig].set_xlim(xlims[0],xlims[1]) + for iff,fg in enumerate(cg): + axes[ig].plot(fg[:,0],fg[:,1], '-', lw = lwidth, color = colors[iff], label = labels[ig][iff]) + axes[ig].fill_between(cg[0][:,0], cg[-1][:,1], color = colors[-1], alpha = 0.2) + + for ax in axes: + ax.axvline(w_laser,lw=0.8,color='black',zorder=-1) + ax.legend() + + f.tight_layout() + + plt.savefig('%s/%s.png'%(self.plot_dir,fig_name),format='png',dpi=150) + + def clean_everything(self): + """ Remove workflow tree + """ + rm_run = self.scheduler() + rm_run.add_command('rm -rf %s %s %s'%(self.nscf_dir,self.ip_dir,self.plot_dir)) + rm_run.run() + self.yf.msg("Workflow removed.") + + #def create_folder_structure(self,SAVE_path): # # if not os.path.isdir(self.RUN_path): # shell = self.scheduler() From e19939f06013bddeb334d7dfc68988066d2e94dd Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 24 Aug 2020 19:14:27 +0200 Subject: [PATCH 129/497] removes spurious code --- yambopy/double_grid/dg_convergence.py | 372 +------------------------- 1 file changed, 1 insertion(+), 371 deletions(-) diff --git a/yambopy/double_grid/dg_convergence.py b/yambopy/double_grid/dg_convergence.py index f33f136b..05c17755 100644 --- a/yambopy/double_grid/dg_convergence.py +++ b/yambopy/double_grid/dg_convergence.py @@ -354,374 +354,4 @@ def clean_everything(self): rm_run = self.scheduler() rm_run.add_command('rm -rf %s %s %s'%(self.nscf_dir,self.ip_dir,self.plot_dir)) rm_run.run() - self.yf.msg("Workflow removed.") - - #def create_folder_structure(self,SAVE_path): - # - # if not os.path.isdir(self.RUN_path): - # shell = self.scheduler() - # shell.add_command('mkdir -p %s'%self.RUN_path) - # shell.add_command('cd %s ; ln -s ../%s . ; cd ..'%(self.RUN_path,SAVE_path)) - # shell.run() - # shell.clean() - # - # if not os.path.islink('%s/SAVE'%self.RUN_path): - # shell = self.scheduler() - # shell.add_command('cd %s ; ln -s ../%s . ; cd ..'%(self.RUN_path,SAVE_path)) - # shell.run() - # shell.clean() - # - # def FIND_values(self): - # """ - # Determine time step values to be run and simulation lengths. - # """ - # - # #Check which laser is used - # if self.yin['Field1_kind']=="DELTA": - # self.yf.msg("Field kind: DELTA") - # FieldTime = 0. - # - # if self.yin['Field1_kind']=="QSSIN": - # self.yf.msg("Field kind: QSSIN") - # if 'Field1_FWHM' in self.yin.variables.keys(): - # if self.yin['Field1_FWHM']==0.: # Here RaiseError may be used - # self.yf.msg("Please use the variable Field1_FWHM to set field width (not Field1_kind)") - # self.yf.msg("Exiting...") - # exit() - # else: - # self.yf.msg("Please use the variable Field1_FWHM to set field width (not Field1_Width)") - # self.yf.msg("Exiting...") - # exit() - # fwhm = self.yin['Field1_FWHM'][0] - # sigma = fwhm/(2*np.sqrt(2*np.log(2))) #Standard deviation from FWHM from normal distr. - # sigma = np.around(sigma,2) - # self.yf.msg("with FWHM: %f %s"%(fwhm,self.yin['Field1_FWHM'][1])) - # self.yf.msg("with dev.st.: %f %s"%(sigma,self.yin['Field1_FWHM'][1])) - # FieldTime = 6.*sigma - # - # self.yf.msg("Field direction: %s"%(str(self.yin['Field1_Dir'][0]))) - # - # #Set time steps - # time_steps = [ self.TStep_MAX - i*self.TStep_increase for i in range(self.NSimulations)] - # self.time_steps = [ ts for ts in time_steps if ts>0 ] - # self.NSimulations = len(self.time_steps) - # self.TSteps_min_max=[self.TStep_MAX,self.TStep_MAX-(self.NSimulations-1)*self.TStep_increase] - # - # #Set simulations time settings (field time + lcm(time_steps) + hardcoded duration to analyse) - # ts_lcm = float(np.lcm.reduce(self.time_steps))/1000. # in fs - # if self.ref_time/ts_lcm %s.log'%(self.yambo_rt,DIP_folder,DIP_folder,DIP_folder)) - # shell.run() - # shell.clean() - # else: - # self.yf.msg("Dipoles found.") - # - # self.DIP_folder = DIP_folder - # - # def input_to_run(self,param,value,units): - # """ - # Generate input for a specific run - # """ - # from copy import deepcopy - # yrun = deepcopy(self.yin) - # yrun[param] = [ value, units] - # return yrun - # - # def RUN_convergence(self,param='RTstep',units='as'): - # """ - # Run the yambo_rt calculations flow. - # """ - # self.yf.msg("Running RT time step convergence...") - # RToutput = [] - # NaN_check = [] - # eh_check = [] - # pol_sq_check = [] - # pol_x_check = [] - # time_steps = self.time_steps - # for i,ts in enumerate(time_steps): - # self.yf.msg("Running simulation for time step: %d as"%ts) - # - # # Part 1: file preparation and run - # filename = '%s_%05d%s.in'%(param,ts,units) - # folder = filename.split('.')[0] - # #self.yf.msg('%s %s'%(filename,folder)) - # yrun = self.input_to_run(param,ts,units) - # yrun.write('%s/%s'%(self.RUN_path,filename)) - # shell = self.scheduler() - # shell.add_command('cd %s'%self.RUN_path) - # #THIS must be replaced by a more advanced submission method - # shell.add_command('%s -F %s -J %s,%s -C %s 2> %s.log'%(self.yambo_rt,filename,folder,self.DIP_folder,folder,folder)) - # shell.run() - # shell.clean() - # - # # Part 2: perform single-run analysis and store output - # out_dir = '%s/%s'%(self.RUN_path,folder) - # #Read output - # RTDB = YamboRTDB(calc=out_dir) #Read output - # RToutput_no_nan, NaN_test = self.nan_test(RTDB) #[TEST1] NaN and overflow - # RToutput.append(RToutput_no_nan) - # if NaN_test: eh_test = self.electron_conservation_test(RTDB) #[TEST2] Electron number - # else: eh_test = False - # NaN_check.append(NaN_test) - # eh_check.append(eh_test) - # - # # Part 3: perform polarization tests between subsequent runs - # if i==0: passed_counter = 0 - # if i>0: - # pol_sq_test, pol_x_test, passed_counter = self.ANALYSE_pol(RToutput,eh_check,passed_counter) #[TEST3],[TEST4] Polarization squared and along field direction - # pol_sq_check.append(pol_sq_test) - # pol_x_check.append(pol_x_test) - # - # # Part 4: decide if convergence was reached or we have to keep going - # if passed_counter==2: - # TStep_passed = self.time_steps[i-2] - # break - # - # if passed_counter==2: self.TStep_passed = TStep_passed - # if passed_counter==1: self.TStep_passed = self.time_steps[-2] - # if passed_counter==0: self.TStep_passed = None - # - # self.NSimulations = len(RToutput) - # self.RToutput = RToutput - # self.ANALYSE_output(NaN_check,eh_check,pol_sq_check,pol_x_check,passed_counter) - # - # def ANALYSE_output(self,NaN,eh,pol2,polx,passed): - # """ - # Output information and suggestion for an optimal time step. - # - There are two values of tolerance: one for carriers, one for polarization - # - Four increasingly stringent checks are performed: - # [1] NaN and overflow check to exclude botched runs - # [2] Conservation of electron number check - # [3] Error check of |pol|^2 (assuming lowest time step as reference) - # [4] Error check of pol along the field direction - # """ - # self.yf.msg("---------- ANALYSIS ----------") - # - # NaN_passed = sum(NaN) - # self.yf.msg("[1] NaN and overflow test:") - # self.yf.msg(" Passed by %d out of %d."%(NaN_passed,self.NSimulations)) - # - # eh_passed = sum(eh) - # self.yf.msg("[2] Conservation of electron number test (tol=%.0e):"%self.tol_eh) - # self.yf.msg(" Passed by %d out of %d."%(eh_passed,self.NSimulations)) - # - # pol2_passed = sum(pol2) - # self.yf.msg("[3] Error in |pol|^2 test (tol=%.0e):"%self.tol_pol) - # self.yf.msg(" Passed by %d out of %d."%(pol2_passed,self.NSimulations-1)) - # - # polx_passed = sum(polx) - # self.yf.msg("[4] Error in pol along field test (tol=%.0e):"%self.tol_pol) - # self.yf.msg(" Passed by %d out of %d."%(polx_passed,self.NSimulations-1)) - # - # if passed == 1: - # self.yf.msg(" ") - # self.yf.msg("[WARNING] The lowest time step passed all the tests, but the") - # self.yf.msg(" additional safety run with a reduced step was") - # self.yf.msg(" not done due to NSimulations limit being reached.") - # - # if self.NSimulations == 2 or self.NSimulations == 3: - # self.yf.msg(" ") - # self.yf.msg("[WARNING] The largest time step already looks converged.") - # - # tp = self.TStep_passed - # self.yf.msg(" ") - # self.yf.msg("Based on the analysis, the suggested time step is: ") - # if tp is not None: self.yf.msg("### %d as ###"%tp) - # else: self.yf.msg("[ERR] NSimulations limit reached before converged value was found.") - # self.yf.msg("------------------------------") - # - # def ANALYSE_pol(self,RToutput,eh_check,passed): - # """ - # Driver with the logical structure to manage polarization tests - # """ - # if eh_check[-1]==True and eh_check[-2]==True: - # pol_sq_test = self.pol_error_test(RToutput,which_pol='pol_sq') - # pol_x_test = self.pol_error_test(RToutput,which_pol='pol_along_field') - # - # if pol_sq_test and pol_x_test: passed = passed + 1 - # else: passed = 0 - # - # else: - # pol_sq_test = False - # pol_x_test = False - # - # return pol_sq_test, pol_x_test, passed - # - # def nan_test(self,RTDB): - # """ - # Check computed polarizations for NaN values. - # """ - # NaN_test = True - # # Check for NaN - # if np.isnan(RTDB.polarization).any() or np.isnan(RTDB.diff_carriers).any(): - # RTDB.polarization = np.nan_to_num(RTDB.polarization) #Set to zero for plots - # NaN_test = False - # #self.yf.msg("[WARNING] Yambo produced NaN values during this run") - # # Check for +/-Infinity - # if np.greater(np.abs(RTDB.polarization),overflow).any(): - # RTDB.polarization[np.abs(RTDB.polarization)>overflow] = 0. #Set to zero for plots - # NaN_test = False - # #self.yf.msg("[WARNING] Yambo produced Infinity values during this run") - # - # return RTDB, NaN_test - # - # def electron_conservation_test(self,RTDB): - # """ - # Tests if elements of ratio_carriers are greater than tolerance. - # If any of them is, then the simulation in question has not passed the eh_test. - # """ - # eh_carriers = np.greater(RTDB.ratio_carriers,self.tol_eh) - # if any(eh_carriers): eh_test = False - # else: eh_test = True - # return eh_test - # - # def pol_error_test(self,RTout,which_pol): - # """ - # Computes the relative errors of the polarizations for each cached time. - # The cached times coincide for different runs. - # """ - # pol_analyse= [] - # pol_n1 = RTout[-1].polarization - # pol_n0 = RTout[-2].polarization - # if which_pol == 'pol_sq': # Test for |pol|^2 - # pol_analyse_n1 = pol_n1[0]*pol_n1[0] + pol_n1[1]*pol_n1[1] + pol_n1[2]*pol_n1[2] - # pol_analyse_n0 = pol_n0[0]*pol_n0[0] + pol_n0[1]*pol_n0[1] + pol_n0[2]*pol_n0[2] - # if which_pol == 'pol_along_field': # Test for pol along field - # dr, _ = self.pol_along_field() - # pol_analyse_n1 = pol_n1[dr] - # pol_analyse_n0 = pol_n0[dr] - # - # #Perform the test - # rel_err_pol = (pol_analyse_n1-pol_analyse_n0)/self.tol_pol - # error = np.greater(rel_err_pol,1.).any() - # if error: pol_test = False - # else: pol_test = True - # - # return pol_test - # - # def pol_along_field(self): - # field = self.yin['Field1_Dir'] - # if field[0]!=0.: dr,pol_label=[0,'pol-x'] - # elif field[1]!=0.: dr,pol_label=[0,'pol-y'] - # elif field[2]!=0.: dr,pol_label=[0,'pol-z'] - # else: dr,pol_label=[0,'pol-x'] - # return dr,pol_label - # - # def PLOT_output(self,save_dir='plots'): - # """ - # Generic plots generated by default, to be accessed by the user - # """ - # import matplotlib.pyplot as plt - # - # self.yf.msg("Plotting results.") - # out_dir = '%s/%s'%(self.RUN_path,save_dir) - # if not os.path.isdir(out_dir): - # shell = self.scheduler() - # shell.add_command('mkdir -p %s'%out_dir) - # shell.run() - # shell.clean() - # - # time_steps = self.time_steps - # lwidth=0.8 - # ts_colors = plt.cm.gist_rainbow(np.linspace(0.,1.,num=self.NSimulations)) - # - # # Plot for each time step - # for ts in range(self.NSimulations): - # - # pol = self.RToutput[ts].polarization - # pol_sq = pol[0]*pol[0] + pol[1]*pol[1] + pol[2]*pol[2] - # times = np.linspace(0.,self.NETime,num=pol.shape[1]) - # f, (axes) = plt.subplots(4,1,sharex=True) - # axes[0].plot(times, pol[0], '-', lw=lwidth, color='blue', label='pol-x') - # axes[1].plot(times, pol[1], '-', lw=lwidth, color='green', label='pol-y') - # axes[2].plot(times, pol[2], '-', lw=lwidth, color='red', label='pol-z') - # axes[3].plot(times, pol_sq, '-', lw=lwidth, color='orange',label='|pol|^2') - # for ax in axes: - # ax.axhline(0.,lw=0.5,color='gray',zorder=-5) - # ax.legend(loc='upper left') - # f.tight_layout() - # - # plt.savefig('%s/polarizations_%das.png'%(out_dir,self.time_steps[ts]),format='png',dpi=150) - # - # # Plot for all time steps - # f, (axes) = plt.subplots(4,1,sharex=True) - # for ts in range(self.NSimulations): - # - # label = '%das'%time_steps[ts] - # pol = self.RToutput[ts].polarization - # pol_sq = pol[0]*pol[0] + pol[1]*pol[1] + pol[2]*pol[2] - # times = np.linspace(0.,self.NETime,num=pol.shape[1]) - # axes[0].plot(times, pol[0], '-', lw=lwidth, color=ts_colors[ts], label=label) - # axes[1].plot(times, pol[1], '-', lw=lwidth, color=ts_colors[ts], label=label) - # axes[2].plot(times, pol[2], '-', lw=lwidth, color=ts_colors[ts], label=label) - # axes[3].plot(times, pol_sq, '-', lw=lwidth, color=ts_colors[ts], label=label) - # handles, labels = axes[3].get_legend_handles_labels() - # for ax in axes: ax.axhline(0.,lw=0.5,color='gray',zorder=-5) - # - # f.legend(handles, labels, loc='center right') - # f.tight_layout() - # - # plt.savefig('%s/polarizations_comparison.png'%out_dir,format='png',dpi=150) - # - # # Plot for all time steps |pol|^2 - # f, (axes) = plt.subplots(self.NSimulations,1,sharex=True) - # for ts in range(self.NSimulations): - # - # pol = self.RToutput[ts].polarization - # pol_sq = pol[0]*pol[0] + pol[1]*pol[1] + pol[2]*pol[2] - # times = np.linspace(0.,self.NETime,num=pol.shape[1]) - # pol_ts_label = "%das"%time_steps[ts] - # axes[ts].plot(times, pol_sq, '-', lw=lwidth, color=ts_colors[ts], label=pol_ts_label) - # for ax in axes: - # ax.axhline(0.,lw=0.5,color='gray',zorder=-5) - # ax.legend(loc='upper left') - # f.tight_layout() - # - # plt.savefig('%s/polarizations_squared.png'%out_dir,format='png',dpi=150) - # - # # Plot for all time steps along field direction - # dr, pol_label = self.pol_along_field() - # f, (axes) = plt.subplots(self.NSimulations,1,sharex=True) - # for ts in range(self.NSimulations): - # - # pol = self.RToutput[ts].polarization - # times = np.linspace(0.,self.NETime,num=pol.shape[1]) - # pol_ts_label = "%s_%das"%(pol_label,time_steps[ts]) - # axes[ts].plot(times, pol[dr], '-', lw=lwidth, color=ts_colors[ts], label=pol_ts_label) - # for ax in axes: - # ax.axhline(0.,lw=0.5,color='gray',zorder=-5) - # ax.legend(loc='upper left') - # f.tight_layout() - # - # plt.savefig('%s/polarizations_field_direction.png'%out_dir,format='png',dpi=150) - # + self.yf.msg("Workflow removed.") \ No newline at end of file From 4441b85e268da6410f076e696b2fe734d28e13af Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Tue, 25 Aug 2020 10:31:43 +0200 Subject: [PATCH 130/497] Added documentation in tutorial/double-grid_tutorial.md --- tutorial/double-grid_tutorial.md | 80 +++++++++++++++++++++----------- 1 file changed, 53 insertions(+), 27 deletions(-) diff --git a/tutorial/double-grid_tutorial.md b/tutorial/double-grid_tutorial.md index 92891fbf..1642e6f0 100644 --- a/tutorial/double-grid_tutorial.md +++ b/tutorial/double-grid_tutorial.md @@ -1,37 +1,63 @@ Tutorial ======== -How to converge the time step of a Yambo RT simulation. - -- Examples are in: tutorial/real-time -- Yambopy code is at: yambopy/rt, yambopy/io, yambopy/dbs - -## Ground state calculation - -0. Calculate the ground state properties of your system using Quantum espresso (scf and nscf runs). - - Examples: python gs_bn.py -sn - -## RT Convergence - -1. Setup the RT yambo database automatically - - call function YamboRTSetup(field_direction,prefix,[OPTIONAL VARIABLES]) - - Optional variables include setting nscf, SAVE, and yambo executable paths - - Info on YamboRTSetup in yambopy/rt/rt_setup.py - - Examples: python prepare_rt.py -f E_x E_y E_z -p qe_prefix - -2. Run convergence tests for time steps (optimize_time_step.py) - - call function YamboRTStep_Optimize(input_path,SAVE_path,TStep_MAX,TStep_increase,NSimulations,[OPTIONAL VARIABLES]) - - Optional variables include setting max time step, time step increase, max number of runs, run duration, tolerance for convergence tests - - Info on YamboRTStep_Optimize in yambopy/rt/rt_timestep_optimize.py - - Examples: python optimize_time_step.py -F input_file_path -D RUN_path - -3. Minimal python script to run the bn tutorial: +How to converge generate a double grid and test it against optical absorption + +- Examples are in: tutorial/double-grid +- Yambopy code is at: yambopy/double_grid, yambopy/io, ./materials + +## Input data +- Path to executables pw, p2y, yambo, ypp [OPTIONAL] +- Material prefix for quantum espresso +- List of coarse grids CG_1, CG_2, ... CG_N +- List of fine grids FG_1i, FG_2i, .. FG_Mi for each CG_i +- Energy of laser impinging on the sample +- Quantum espresso save folder of an scf calculation (previously computed) and path to it +- Path to pseudopotentials +- Path to work directory +- Path to quantum espresso and yambo submission scripts [OPTIONAL] +- Base input file for nscf (qe) and independent-particle (yambo) calculations [Can be taken from ./materials] +- Prefix of the output file name for qe and yambo (the report file). + +## Workflow + +1. Use the function YamboDG_Optimize + - Optional variables: + - Run individual steps of the workflow (see below) + - Generate folder trees and inputs without running qe and yambo + - NSCF calculations are in nscf_grids + - IP calculations are in ip_grids + - Plots of the results are in plots + - Example: dg_test.py script (using monolayer hBN) + +2. Minimal python script to run the bn tutorial: .. code-block:: python from yambopy import * - YamboRTSetup([1,0,0],'bn') #Field direction and QE prefix + .. code-block:: All the non-optional inputs - YamboRTStep_Optimize('TD_inputs/td_ip.in','database/FixSymm/SAVE') #RT input and SAVE paths + YamboDG_Optimize(cg_grids,fg_grids,prefix,qe_input,yambo_input,scf_save_path,pseudo_path,RUN_path=work_dir,nscf_out=nscf_out,y_out_dir=y_out_dir,E_laser=E_laser,pw=pw,yambo=yambo,ypp=ypp,p2y=p2y,STEPS='all') .. + +3. Scheme of the workflow + + - The workflow is divided in FOUR STEPS that can be executed separately or together: + 1. nscf CG [STEPS='1'] + 2. nscf FG and ip CG [STEPS='2'] + 3. ip FG [STEPS='3'] + 4. plot results [STEPS='4'] + + - Scheme of the workflow: + + NSCF IP + | | + step 1 CG_1 CG_2 ... CG_N | + | | | + step 2 FG_11 ... FG_M1 FG_12 ... FG_M2 ... CG_1 CG_2 ... CG_N + | | + step 3 FG_11 ... FG_M1 FG_12 ... FG_M2 ... + \ | | / + \ \ | / + step 4 _________ PLOTS ______ From 902bff563a1e1d1a8f8f9e21353ec9fe048a5605 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Wed, 2 Sep 2020 14:47:45 +0200 Subject: [PATCH 131/497] Modified yambopy/rt/rt_setup.py to include gkkp support --- tutorial/double-grid/dg_test.py | 4 ++- yambopy/rt/rt_setup.py | 61 +++++++++++++++++++++++++++++++-- 2 files changed, 61 insertions(+), 4 deletions(-) diff --git a/tutorial/double-grid/dg_test.py b/tutorial/double-grid/dg_test.py index 39cba680..a4648366 100644 --- a/tutorial/double-grid/dg_test.py +++ b/tutorial/double-grid/dg_test.py @@ -39,4 +39,6 @@ y_out_dir = "results" #Call to main class -YamboDG_Optimize(cg_grids,fg_grids,prefix,qe_input,yambo_input,scf_save_path,pseudo_path,RUN_path=work_dir,nscf_out=nscf_out,y_out_dir=y_out_dir,E_laser=E_laser,pw=pw,yambo=yambo,ypp=ypp,p2y=p2y,STEPS='all') +YamboDG_Optimize(cg_grids,fg_grids,prefix,qe_input,yambo_input,scf_save_path, / + pseudo_path,RUN_path=work_dir,nscf_out=nscf_out,y_out_dir=y_out_dir, / + E_laser=E_laser,pw=pw,yambo=yambo,ypp=ypp,p2y=p2y,STEPS='all') diff --git a/yambopy/rt/rt_setup.py b/yambopy/rt/rt_setup.py index 09ce20b1..d16583bd 100644 --- a/yambopy/rt/rt_setup.py +++ b/yambopy/rt/rt_setup.py @@ -15,21 +15,33 @@ class YamboRTSetup(): .. code-block:: python YamboRTSetup(FIELD_direction,QE_prefix,nscf=nscf_path,database=save_path) + + Include electron-phonon matrix elements: + + .. code-block:: python + + YamboRTSetup(FIELD_direction,QE_prefix,nscf=nscf_path,database=save_path,elph=elph_path) + - TO DO: make it a command-line tool + TO DO: + - make it a command-line tool + - add double grid support """ - def __init__(self,field_dir,prefix,nscf='nscf',database='database',MaxGvecs=None,yambo_rt='yambo_rt',p2y='p2y',ypp='ypp'): + def __init__(self,field_dir,prefix,nscf='nscf',database='database',MaxGvecs=None,elph_path=None,yambo_rt='yambo_rt',p2y='p2y',ypp='ypp',yambo_ph='yambo_ph',ypp_ph='ypp_ph'): self.scheduler = Scheduler.factory self.field_dir = field_dir self.MaxGvecs = MaxGvecs self.prefix = prefix self.yambo_rt = yambo_rt + self.yambo_ph = yambo_ph self.p2y = p2y self.ypp = ypp + self.ypp_ph = ypp_ph self.initialize_SAVE(nscf,database) - self.FixSymm(database) + if elph_path is None: self.FixSymm(database) + else: self.FixSymm_with_elph(database,elph_path) def initialize_SAVE(self,nscf,database): """ @@ -84,3 +96,46 @@ def FixSymm(self,database): ypp_run.add_command('cd %s ; %s -F %s ; cd ../'%(database,self.ypp,filnm2)) ypp_run.add_command('cd %s/FixSymm ; %s ; cd ../../'%(database,self.yambo_rt)) ypp_run.run() + + def FixSymm(self,database,elph_path): + """ + Generate SAVE folder with reduced symmetries starting from original SAVE + and adding expanded gkkp matrix elements + """ + filnm1 = 'setup.in' + filnm2 = 'fixsymm.in' + filnmph = 'gkkp.in' + #check if symmetries have been removed + if os.path.isdir('%s/FixSymm'%database): + print('FixSymm folder found!') + if not os.path.isdir('%s/FixSymm'%database): + + print('Reading and expanding gkkp') + y1 = YamboIn.from_runlevel('-i -V RL',executable=self.yambo_ph,filename=filnm1,folder=database) + y1.arguments.append('BSEscatt') + if self.MaxGvecs is not None: + y1['MaxGvecs'] = self.MaxGvecs + y1.write('%s/%s'%(database,filnm1)) + yamboph_run = self.scheduler() + if not os.path.islink('elph_dir'): yamboph_run.add_command('cd %s ; ln -s %s/elph_dir . ; cd ../'%(database,elph_path)) + yamboph_run.add_command('cd %s ; %s -F %s; cd ../'%(database,self.yambo_ph,filnm1)) + yamboph_run.run() + + yph = YamboIn.from_runlevel('-gkkp',executable=self.ypp_ph,filename=filnmph,folder=database) + yph.arguments.append('GkkpExpand') + yph['DBsPATH'] = "'./elph_dir'" + yph.write('%s/%s'%(database,filnmph)) + yppph_run = self.scheduler() + yppph_run.add_command('cd %s ; %s -F %s; cd ../'%(database,self.ypp_ph,filnmph)) + yppph_run.run() + + print('Removing symmetries') + y2 = YamboIn.from_runlevel('-y',executable=self.ypp,filename=filnm2,folder=database) + y2['Efield1']=self.field_dir + y2.arguments.append('RmTimeRev') + y2.write('%s/%s'%(database,filnm2)) + ypp_run = self.scheduler() + ypp_run.add_command('cd %s ; %s -F %s ; cd ../'%(database,self.ypp,filnm2)) + ypp_run.add_command('cd %s/FixSymm/SAVE ; cp ../SAVE/ndb.elph_gkkp_expanded* . ; cd ../../../') + ypp_run.add_command('cd %s/FixSymm ; %s ; cd ../../'%(database,self.yambo_rt)) + ypp_run.run() From bfe9ebfa771eecdac03a822394635a3c8a3cc820 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Wed, 2 Sep 2020 15:07:06 +0200 Subject: [PATCH 132/497] Replaced prints with yambopy msg class in rt_setup --- yambopy/rt/rt_setup.py | 24 +++++++++++++++--------- 1 file changed, 15 insertions(+), 9 deletions(-) diff --git a/yambopy/rt/rt_setup.py b/yambopy/rt/rt_setup.py index d16583bd..e77acc4a 100644 --- a/yambopy/rt/rt_setup.py +++ b/yambopy/rt/rt_setup.py @@ -38,10 +38,16 @@ def __init__(self,field_dir,prefix,nscf='nscf',database='database',MaxGvecs=None self.p2y = p2y self.ypp = ypp self.ypp_ph = ypp_ph + + #Start IO + self.yf = YamboIO(out_name='YAMBOPY_RTsetup.log',out_path=database,print_to_shell=True) + self.yf.IO_start() self.initialize_SAVE(nscf,database) if elph_path is None: self.FixSymm(database) else: self.FixSymm_with_elph(database,elph_path) + + self.yf.IO_close() def initialize_SAVE(self,nscf,database): """ @@ -50,16 +56,16 @@ def initialize_SAVE(self,nscf,database): qe_save = '%s/%s.save'%(nscf,self.prefix) #check if the nscf cycle is present if os.path.isdir(qe_save): - print('nscf calculation found!') + self.yf.msg('nscf calculation found!') else: - print('nscf calculation not found!') + self.yf.msg('nscf calculation not found!') exit() #check if the SAVE folder is present if os.path.isdir('%s/SAVE'%database): - print('SAVE database found!') + self.yf.msg('SAVE database found!') if not os.path.isdir('%s/SAVE'%database): - print('preparing yambo RT database') + self.yf.msg('preparing yambo RT database') if os.path.isfile('%s/data-file.xml'%qe_save): qe_xml = 'data-file.xml' if os.path.isfile('%s/data-file-schema.xml'%qe_save): qe_xml = 'data-file-schema.xml' p2y_run = self.scheduler() @@ -76,9 +82,9 @@ def FixSymm(self,database): filnm2 = 'fixsymm.in' #check if symmetries have been removed if os.path.isdir('%s/FixSymm'%database): - print('FixSymm folder found!') + self.yf.msg('FixSymm folder found!') if not os.path.isdir('%s/FixSymm'%database): - print('Removing symmetries') + self.yf.msg('Removing symmetries') y1 = YamboIn.from_runlevel('-i -V RL',executable=self.yambo_rt,filename=filnm1,folder=database) if self.MaxGvecs is not None: y1['MaxGvecs'] = self.MaxGvecs @@ -107,10 +113,10 @@ def FixSymm(self,database,elph_path): filnmph = 'gkkp.in' #check if symmetries have been removed if os.path.isdir('%s/FixSymm'%database): - print('FixSymm folder found!') + self.yf.msg('FixSymm folder found!') if not os.path.isdir('%s/FixSymm'%database): - print('Reading and expanding gkkp') + self.yf.msg('Reading and expanding gkkp') y1 = YamboIn.from_runlevel('-i -V RL',executable=self.yambo_ph,filename=filnm1,folder=database) y1.arguments.append('BSEscatt') if self.MaxGvecs is not None: @@ -129,7 +135,7 @@ def FixSymm(self,database,elph_path): yppph_run.add_command('cd %s ; %s -F %s; cd ../'%(database,self.ypp_ph,filnmph)) yppph_run.run() - print('Removing symmetries') + self.yf.msg('Removing symmetries') y2 = YamboIn.from_runlevel('-y',executable=self.ypp,filename=filnm2,folder=database) y2['Efield1']=self.field_dir y2.arguments.append('RmTimeRev') From 09cbc05f54173b23ccd4ea02450055283309160e Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Wed, 2 Sep 2020 15:09:26 +0200 Subject: [PATCH 133/497] Fixed bug --- yambopy/rt/rt_setup.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/yambopy/rt/rt_setup.py b/yambopy/rt/rt_setup.py index e77acc4a..f6484863 100644 --- a/yambopy/rt/rt_setup.py +++ b/yambopy/rt/rt_setup.py @@ -103,7 +103,7 @@ def FixSymm(self,database): ypp_run.add_command('cd %s/FixSymm ; %s ; cd ../../'%(database,self.yambo_rt)) ypp_run.run() - def FixSymm(self,database,elph_path): + def FixSymm_with_elph(self,database,elph_path): """ Generate SAVE folder with reduced symmetries starting from original SAVE and adding expanded gkkp matrix elements From 467a66a5e694c9dd0a6ee83782972bc1081978f6 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Wed, 2 Sep 2020 15:28:03 +0200 Subject: [PATCH 134/497] Fixed bugs --- yambopy/rt/rt_setup.py | 22 +++++++++++----------- 1 file changed, 11 insertions(+), 11 deletions(-) diff --git a/yambopy/rt/rt_setup.py b/yambopy/rt/rt_setup.py index f6484863..bae13281 100644 --- a/yambopy/rt/rt_setup.py +++ b/yambopy/rt/rt_setup.py @@ -70,8 +70,8 @@ def initialize_SAVE(self,nscf,database): if os.path.isfile('%s/data-file-schema.xml'%qe_save): qe_xml = 'data-file-schema.xml' p2y_run = self.scheduler() p2y_run.add_command('mkdir -p %s'%database) - p2y_run.add_command('cd %s; %s -F %s > p2y.log'%(qe_save,self.p2y,qe_xml)) - p2y_run.add_command('mv SAVE ../../%s'%database) + p2y_run.add_command('cd %s; %s -F %s > p2y.log ; cd -'%(qe_save,self.p2y,qe_xml)) + p2y_run.add_command('cd %s; mv SAVE %s ; cd -'%(qe_save,database)) p2y_run.run() def FixSymm(self,database): @@ -90,7 +90,7 @@ def FixSymm(self,database): y1['MaxGvecs'] = self.MaxGvecs y1.write('%s/%s'%(database,filnm1)) yambort_run = self.scheduler() - yambort_run.add_command('cd %s ; %s -F %s; cd ../'%(database,self.yambo_rt,filnm1)) + yambort_run.add_command('cd %s ; %s -F %s; cd -'%(database,self.yambo_rt,filnm1)) yambort_run.run() y2 = YamboIn.from_runlevel('-y',executable=self.ypp,filename=filnm2,folder=database) @@ -99,8 +99,8 @@ def FixSymm(self,database): y2.write('%s/%s'%(database,filnm2)) ypp_run = self.scheduler() - ypp_run.add_command('cd %s ; %s -F %s ; cd ../'%(database,self.ypp,filnm2)) - ypp_run.add_command('cd %s/FixSymm ; %s ; cd ../../'%(database,self.yambo_rt)) + ypp_run.add_command('cd %s ; %s -F %s ; cd -'%(database,self.ypp,filnm2)) + ypp_run.add_command('cd %s/FixSymm ; %s ; cd -'%(database,self.yambo_rt)) ypp_run.run() def FixSymm_with_elph(self,database,elph_path): @@ -123,8 +123,8 @@ def FixSymm_with_elph(self,database,elph_path): y1['MaxGvecs'] = self.MaxGvecs y1.write('%s/%s'%(database,filnm1)) yamboph_run = self.scheduler() - if not os.path.islink('elph_dir'): yamboph_run.add_command('cd %s ; ln -s %s/elph_dir . ; cd ../'%(database,elph_path)) - yamboph_run.add_command('cd %s ; %s -F %s; cd ../'%(database,self.yambo_ph,filnm1)) + if not os.path.islink('elph_dir'): yamboph_run.add_command('cd %s ; ln -s %s/elph_dir . ; cd -'%(database,elph_path)) + yamboph_run.add_command('cd %s ; %s -F %s; cd -'%(database,self.yambo_ph,filnm1)) yamboph_run.run() yph = YamboIn.from_runlevel('-gkkp',executable=self.ypp_ph,filename=filnmph,folder=database) @@ -132,7 +132,7 @@ def FixSymm_with_elph(self,database,elph_path): yph['DBsPATH'] = "'./elph_dir'" yph.write('%s/%s'%(database,filnmph)) yppph_run = self.scheduler() - yppph_run.add_command('cd %s ; %s -F %s; cd ../'%(database,self.ypp_ph,filnmph)) + yppph_run.add_command('cd %s ; %s -F %s; cd -'%(database,self.ypp_ph,filnmph)) yppph_run.run() self.yf.msg('Removing symmetries') @@ -141,7 +141,7 @@ def FixSymm_with_elph(self,database,elph_path): y2.arguments.append('RmTimeRev') y2.write('%s/%s'%(database,filnm2)) ypp_run = self.scheduler() - ypp_run.add_command('cd %s ; %s -F %s ; cd ../'%(database,self.ypp,filnm2)) - ypp_run.add_command('cd %s/FixSymm/SAVE ; cp ../SAVE/ndb.elph_gkkp_expanded* . ; cd ../../../') - ypp_run.add_command('cd %s/FixSymm ; %s ; cd ../../'%(database,self.yambo_rt)) + ypp_run.add_command('cd %s ; %s -F %s ; cd -'%(database,self.ypp,filnm2)) + ypp_run.add_command('cd %s/FixSymm/SAVE ; cp ../SAVE/ndb.elph_gkkp_expanded* . ; cd -') + ypp_run.add_command('cd %s/FixSymm ; %s ; cd -'%(database,self.yambo_rt)) ypp_run.run() From 04797b74c9531768bfd27636fe10e77795330ed7 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Wed, 2 Sep 2020 15:42:25 +0200 Subject: [PATCH 135/497] Fixed bug --- yambopy/rt/rt_setup.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/yambopy/rt/rt_setup.py b/yambopy/rt/rt_setup.py index bae13281..ad2db5f2 100644 --- a/yambopy/rt/rt_setup.py +++ b/yambopy/rt/rt_setup.py @@ -142,6 +142,6 @@ def FixSymm_with_elph(self,database,elph_path): y2.write('%s/%s'%(database,filnm2)) ypp_run = self.scheduler() ypp_run.add_command('cd %s ; %s -F %s ; cd -'%(database,self.ypp,filnm2)) - ypp_run.add_command('cd %s/FixSymm/SAVE ; cp ../SAVE/ndb.elph_gkkp_expanded* . ; cd -') + ypp_run.add_command('cd %s/FixSymm/SAVE ; cp ../../SAVE/ndb.elph_gkkp_expanded* . ; cd -') ypp_run.add_command('cd %s/FixSymm ; %s ; cd -'%(database,self.yambo_rt)) ypp_run.run() From 9a83c3aed750ff0c08bd2a412ec7c15b963cd3ff Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Wed, 2 Sep 2020 15:47:03 +0200 Subject: [PATCH 136/497] Minor improvements --- yambopy/rt/rt_setup.py | 39 +++++++++++++++++++++------------------ 1 file changed, 21 insertions(+), 18 deletions(-) diff --git a/yambopy/rt/rt_setup.py b/yambopy/rt/rt_setup.py index ad2db5f2..491712d5 100644 --- a/yambopy/rt/rt_setup.py +++ b/yambopy/rt/rt_setup.py @@ -115,25 +115,28 @@ def FixSymm_with_elph(self,database,elph_path): if os.path.isdir('%s/FixSymm'%database): self.yf.msg('FixSymm folder found!') if not os.path.isdir('%s/FixSymm'%database): + + if os.path.isfile('%s/SAVE/ndb.elph_gkkp_expanded'): + self.yf.msg('gkkp already expanded.') + if os.path.isfile('%s/SAVE/ndb.elph_gkkp_expanded'): + self.yf.msg('Reading and expanding gkkp') + y1 = YamboIn.from_runlevel('-i -V RL',executable=self.yambo_ph,filename=filnm1,folder=database) + y1.arguments.append('BSEscatt') + if self.MaxGvecs is not None: + y1['MaxGvecs'] = self.MaxGvecs + y1.write('%s/%s'%(database,filnm1)) + yamboph_run = self.scheduler() + if not os.path.islink('elph_dir'): yamboph_run.add_command('cd %s ; ln -s %s/elph_dir . ; cd -'%(database,elph_path)) + yamboph_run.add_command('cd %s ; %s -F %s; cd -'%(database,self.yambo_ph,filnm1)) + yamboph_run.run() - self.yf.msg('Reading and expanding gkkp') - y1 = YamboIn.from_runlevel('-i -V RL',executable=self.yambo_ph,filename=filnm1,folder=database) - y1.arguments.append('BSEscatt') - if self.MaxGvecs is not None: - y1['MaxGvecs'] = self.MaxGvecs - y1.write('%s/%s'%(database,filnm1)) - yamboph_run = self.scheduler() - if not os.path.islink('elph_dir'): yamboph_run.add_command('cd %s ; ln -s %s/elph_dir . ; cd -'%(database,elph_path)) - yamboph_run.add_command('cd %s ; %s -F %s; cd -'%(database,self.yambo_ph,filnm1)) - yamboph_run.run() - - yph = YamboIn.from_runlevel('-gkkp',executable=self.ypp_ph,filename=filnmph,folder=database) - yph.arguments.append('GkkpExpand') - yph['DBsPATH'] = "'./elph_dir'" - yph.write('%s/%s'%(database,filnmph)) - yppph_run = self.scheduler() - yppph_run.add_command('cd %s ; %s -F %s; cd -'%(database,self.ypp_ph,filnmph)) - yppph_run.run() + yph = YamboIn.from_runlevel('-gkkp',executable=self.ypp_ph,filename=filnmph,folder=database) + yph.arguments.append('GkkpExpand') + yph['DBsPATH'] = "'./elph_dir'" + yph.write('%s/%s'%(database,filnmph)) + yppph_run = self.scheduler() + yppph_run.add_command('cd %s ; %s -F %s; cd -'%(database,self.ypp_ph,filnmph)) + yppph_run.run() self.yf.msg('Removing symmetries') y2 = YamboIn.from_runlevel('-y',executable=self.ypp,filename=filnm2,folder=database) From 89555f78a3f710704076b97d132ea8428e1c6429 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Wed, 2 Sep 2020 15:48:37 +0200 Subject: [PATCH 137/497] Minor improvements --- yambopy/rt/rt_setup.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/yambopy/rt/rt_setup.py b/yambopy/rt/rt_setup.py index 491712d5..add2e196 100644 --- a/yambopy/rt/rt_setup.py +++ b/yambopy/rt/rt_setup.py @@ -118,7 +118,7 @@ def FixSymm_with_elph(self,database,elph_path): if os.path.isfile('%s/SAVE/ndb.elph_gkkp_expanded'): self.yf.msg('gkkp already expanded.') - if os.path.isfile('%s/SAVE/ndb.elph_gkkp_expanded'): + if not os.path.isfile('%s/SAVE/ndb.elph_gkkp_expanded'): self.yf.msg('Reading and expanding gkkp') y1 = YamboIn.from_runlevel('-i -V RL',executable=self.yambo_ph,filename=filnm1,folder=database) y1.arguments.append('BSEscatt') From b60fffd282f8723d5f4a52c50d2e80acbcd6b476 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Wed, 2 Sep 2020 15:50:41 +0200 Subject: [PATCH 138/497] Minor improvements --- yambopy/rt/rt_setup.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/yambopy/rt/rt_setup.py b/yambopy/rt/rt_setup.py index add2e196..cb951d0d 100644 --- a/yambopy/rt/rt_setup.py +++ b/yambopy/rt/rt_setup.py @@ -145,6 +145,6 @@ def FixSymm_with_elph(self,database,elph_path): y2.write('%s/%s'%(database,filnm2)) ypp_run = self.scheduler() ypp_run.add_command('cd %s ; %s -F %s ; cd -'%(database,self.ypp,filnm2)) - ypp_run.add_command('cd %s/FixSymm/SAVE ; cp ../../SAVE/ndb.elph_gkkp_expanded* . ; cd -') + ypp_run.add_command('cd %s/FixSymm/SAVE ; cp ../../SAVE/ndb.elph_gkkp_expanded* . ; cd -'%database) ypp_run.add_command('cd %s/FixSymm ; %s ; cd -'%(database,self.yambo_rt)) ypp_run.run() From c8a99ad56afe458395317a0a80a6a89e3dec8aff Mon Sep 17 00:00:00 2001 From: palful Date: Wed, 2 Sep 2020 17:22:06 +0200 Subject: [PATCH 139/497] minor improvements --- yambopy/rt/rt_setup.py | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/yambopy/rt/rt_setup.py b/yambopy/rt/rt_setup.py index cb951d0d..f07ca0cb 100644 --- a/yambopy/rt/rt_setup.py +++ b/yambopy/rt/rt_setup.py @@ -115,10 +115,10 @@ def FixSymm_with_elph(self,database,elph_path): if os.path.isdir('%s/FixSymm'%database): self.yf.msg('FixSymm folder found!') if not os.path.isdir('%s/FixSymm'%database): - - if os.path.isfile('%s/SAVE/ndb.elph_gkkp_expanded'): + #check if gkkp databases are already present + if os.path.isfile('%s/SAVE/ndb.elph_gkkp_expanded'%database): self.yf.msg('gkkp already expanded.') - if not os.path.isfile('%s/SAVE/ndb.elph_gkkp_expanded'): + if not os.path.isfile('%s/SAVE/ndb.elph_gkkp_expanded'%database): self.yf.msg('Reading and expanding gkkp') y1 = YamboIn.from_runlevel('-i -V RL',executable=self.yambo_ph,filename=filnm1,folder=database) y1.arguments.append('BSEscatt') @@ -127,12 +127,12 @@ def FixSymm_with_elph(self,database,elph_path): y1.write('%s/%s'%(database,filnm1)) yamboph_run = self.scheduler() if not os.path.islink('elph_dir'): yamboph_run.add_command('cd %s ; ln -s %s/elph_dir . ; cd -'%(database,elph_path)) - yamboph_run.add_command('cd %s ; %s -F %s; cd -'%(database,self.yambo_ph,filnm1)) + yamboph_run.add_command('cd %s ; %s -F %s -J ./elph_dir ; cd -'%(database,self.yambo_ph,filnm1)) yamboph_run.run() - + yph = YamboIn.from_runlevel('-gkkp',executable=self.ypp_ph,filename=filnmph,folder=database) yph.arguments.append('GkkpExpand') - yph['DBsPATH'] = "'./elph_dir'" + yph['DBsPATH'] = "./" yph.write('%s/%s'%(database,filnmph)) yppph_run = self.scheduler() yppph_run.add_command('cd %s ; %s -F %s; cd -'%(database,self.ypp_ph,filnmph)) From 549fc94b22608f74e0ff4a0f1eeffb9b216447a0 Mon Sep 17 00:00:00 2001 From: palful Date: Wed, 2 Sep 2020 17:54:38 +0200 Subject: [PATCH 140/497] Fixed last bug in rt_setup.py --- yambopy/rt/rt_setup.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/yambopy/rt/rt_setup.py b/yambopy/rt/rt_setup.py index f07ca0cb..54b5af0d 100644 --- a/yambopy/rt/rt_setup.py +++ b/yambopy/rt/rt_setup.py @@ -132,7 +132,7 @@ def FixSymm_with_elph(self,database,elph_path): yph = YamboIn.from_runlevel('-gkkp',executable=self.ypp_ph,filename=filnmph,folder=database) yph.arguments.append('GkkpExpand') - yph['DBsPATH'] = "./" + yph['DBsPATH'] = "./elph_dir" yph.write('%s/%s'%(database,filnmph)) yppph_run = self.scheduler() yppph_run.add_command('cd %s ; %s -F %s; cd -'%(database,self.ypp_ph,filnmph)) From 17f20f0568a8c9b70edb252350926ab69462fd2f Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Wed, 2 Sep 2020 18:23:28 +0200 Subject: [PATCH 141/497] minor improvements --- yambopy/rt/rt_setup.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/yambopy/rt/rt_setup.py b/yambopy/rt/rt_setup.py index 54b5af0d..ce28ff1b 100644 --- a/yambopy/rt/rt_setup.py +++ b/yambopy/rt/rt_setup.py @@ -29,6 +29,8 @@ class YamboRTSetup(): """ def __init__(self,field_dir,prefix,nscf='nscf',database='database',MaxGvecs=None,elph_path=None,yambo_rt='yambo_rt',p2y='p2y',ypp='ypp',yambo_ph='yambo_ph',ypp_ph='ypp_ph'): + if not os.path.isdir(database): os.mkdir(database) + self.scheduler = Scheduler.factory self.field_dir = field_dir self.MaxGvecs = MaxGvecs From b169bb7ef89a63d8125fc7b3c7076eeaf49c469e Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Wed, 2 Sep 2020 18:27:39 +0200 Subject: [PATCH 142/497] minor improvements --- yambopy/rt/rt_setup.py | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/yambopy/rt/rt_setup.py b/yambopy/rt/rt_setup.py index ce28ff1b..015b23d0 100644 --- a/yambopy/rt/rt_setup.py +++ b/yambopy/rt/rt_setup.py @@ -128,7 +128,7 @@ def FixSymm_with_elph(self,database,elph_path): y1['MaxGvecs'] = self.MaxGvecs y1.write('%s/%s'%(database,filnm1)) yamboph_run = self.scheduler() - if not os.path.islink('elph_dir'): yamboph_run.add_command('cd %s ; ln -s %s/elph_dir . ; cd -'%(database,elph_path)) + if not os.path.islink('%s/elph_dir'%database): yamboph_run.add_command('cd %s ; ln -s %s/elph_dir . ; cd -'%(database,elph_path)) yamboph_run.add_command('cd %s ; %s -F %s -J ./elph_dir ; cd -'%(database,self.yambo_ph,filnm1)) yamboph_run.run() @@ -139,7 +139,10 @@ def FixSymm_with_elph(self,database,elph_path): yppph_run = self.scheduler() yppph_run.add_command('cd %s ; %s -F %s; cd -'%(database,self.ypp_ph,filnmph)) yppph_run.run() - + if not os.path.isfile('%s/SAVE/ndb.elph_gkkp_expanded'%database): + self.yf.msg('[ERROR] ndb.elph_gkkp_expanded databases not created. Check the logs.') + exit() + self.yf.msg('Removing symmetries') y2 = YamboIn.from_runlevel('-y',executable=self.ypp,filename=filnm2,folder=database) y2['Efield1']=self.field_dir From d56c08de804b451b43d1171085c6692de5ba31ff Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Thu, 3 Sep 2020 15:04:18 +0200 Subject: [PATCH 143/497] Started working on schedulers --- schedulerpy/slurm.py | 5 ++++- yambopy/rt/rt_timestep_optimize.py | 9 ++++++++- 2 files changed, 12 insertions(+), 2 deletions(-) diff --git a/schedulerpy/slurm.py b/schedulerpy/slurm.py index f6895ffe..2cc75d9a 100644 --- a/schedulerpy/slurm.py +++ b/schedulerpy/slurm.py @@ -38,12 +38,15 @@ def get_script(self): qos = self.get_arg("qos",None) if qos: app('#SBATCH --qos=%s'%qos) + partition = self.get_arg("partition",None) + if partition: app('#SBATCH --partition=%s'%partition) + if self.nodes: app("#SBATCH -N %d" % self.nodes) if self.cores: app("#SBATCH --ntasks-per-node=%d" % self.cores) if self.cpus_per_task: app("#SBATCH --cpus-per-task=%d" % self.cpus_per_task ) mem_per_cpu = self.get_arg("mem-per-cpu",None) - if mem_per_cpu: app("#SBATCH --mem-per-cpu=%d" % mem_per_cpu) + if mem_per_cpu: app("#SBATCH --mem-per-cpu=%s" % mem_per_cpu) app("#SBATCH --time=0-%s" % self.walltime) diff --git a/yambopy/rt/rt_timestep_optimize.py b/yambopy/rt/rt_timestep_optimize.py index 787b0d7e..febf10fb 100644 --- a/yambopy/rt/rt_timestep_optimize.py +++ b/yambopy/rt/rt_timestep_optimize.py @@ -12,15 +12,22 @@ class YamboRTStep_Optimize(): - Needs an initialised RT SAVE - Needs an RT input - Optional arguments: directory paths, max time step, time step increase, max number of runs + - Optional: add convergence loop with respect to field intensity Example of use: .. code-block:: python YamboRTStep_Optimize(input_path,SAVE_path,RUN_path,ref_time,TStep_MAX,TStep_increase,NSimulations) + + .. code-block:: python + + YamboRTStep_Optimize(input_path,SAVE_path,RUN_path,ref_time,TStep_MAX,TStep_increase,NSimulations,FieldInts) """ - def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time-step_optimize',yambo_rt='yambo_rt',ref_time=60,TStep_MAX=30,TStep_increase=5,NSimulations=6,db_manager=True,tol_eh=1e-4,tol_pol=5e-3,Tpoints_min=30,plot_results=True): + def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time-step_optimize',yambo_rt='yambo_rt',\ + ref_time=60,TStep_MAX=30,TStep_increase=5,NSimulations=6,FieldInts=None,\ + tol_eh=1e-4,tol_pol=5e-3,Tpoints_min=30,plot_results=True): #Setting global variables self.scheduler = Scheduler.factory input_path, input_name = input_path.rsplit('/',1) From cab46c7d15b680c49e67327ebb11ad50836139ef Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Thu, 3 Sep 2020 15:30:01 +0200 Subject: [PATCH 144/497] fixed some options --- schedulerpy/slurm.py | 9 +++------ 1 file changed, 3 insertions(+), 6 deletions(-) diff --git a/schedulerpy/slurm.py b/schedulerpy/slurm.py index 2cc75d9a..a81d2c8d 100644 --- a/schedulerpy/slurm.py +++ b/schedulerpy/slurm.py @@ -25,22 +25,19 @@ def initialize(self): def get_script(self): """ - get a .pbs file to be submitted using qsub - qsub .pbs + get a .sh file to be submitted using sbatch + sbatch .sh """ lines = []; app = lines.append app('#!/bin/bash -l\n') partition = self.get_arg("partition",None) - if self.name: app("#SBATCH -J \"%s\""%self.name) + if self.name: app("#SBATCH -J %s"%self.name) if partition: app('#SBATCH --partition %s'%partition) qos = self.get_arg("qos",None) if qos: app('#SBATCH --qos=%s'%qos) - partition = self.get_arg("partition",None) - if partition: app('#SBATCH --partition=%s'%partition) - if self.nodes: app("#SBATCH -N %d" % self.nodes) if self.cores: app("#SBATCH --ntasks-per-node=%d" % self.cores) if self.cpus_per_task: app("#SBATCH --cpus-per-task=%d" % self.cpus_per_task ) From e6d161d8b8907f4d2e893af66262f7037b44ee0b Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Thu, 3 Sep 2020 18:41:56 +0200 Subject: [PATCH 145/497] schedulerpy can obtain job id --- schedulerpy/slurm.py | 4 +++- yambopy/rt/rt_timestep_optimize.py | 3 ++- 2 files changed, 5 insertions(+), 2 deletions(-) diff --git a/schedulerpy/slurm.py b/schedulerpy/slurm.py index a81d2c8d..29d3fefa 100644 --- a/schedulerpy/slurm.py +++ b/schedulerpy/slurm.py @@ -56,7 +56,7 @@ def __str__(self): """ return self.get_script() - def run(self,filename='run.sh',dry=False,command="sbatch",verbose=0): + def run(self,filename='run.sh',dry=False,command="sbatch",verbose=0,get_id=0): """ Create the submission script and submit the job @@ -72,6 +72,8 @@ def run(self,filename='run.sh',dry=False,command="sbatch",verbose=0): workdir = os.path.dirname(filename) basename = os.path.basename(filename) + if get_id: command = 'get_id=$(sbatch %s)'%basename + p = subprocess.Popen([command,basename],stdout=subprocess.PIPE,stderr=subprocess.PIPE,cwd=workdir) self.stdout,self.stderr = p.communicate() diff --git a/yambopy/rt/rt_timestep_optimize.py b/yambopy/rt/rt_timestep_optimize.py index febf10fb..22ec9f5a 100644 --- a/yambopy/rt/rt_timestep_optimize.py +++ b/yambopy/rt/rt_timestep_optimize.py @@ -12,6 +12,7 @@ class YamboRTStep_Optimize(): - Needs an initialised RT SAVE - Needs an RT input - Optional arguments: directory paths, max time step, time step increase, max number of runs + - Optional: specify "yscheduler" as an instance of schedulerpy to run on clusters - Optional: add convergence loop with respect to field intensity Example of use: @@ -26,7 +27,7 @@ class YamboRTStep_Optimize(): """ def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time-step_optimize',yambo_rt='yambo_rt',\ - ref_time=60,TStep_MAX=30,TStep_increase=5,NSimulations=6,FieldInts=None,\ + ref_time=60,TStep_MAX=30,TStep_increase=5,NSimulations=6,FieldInts=None,yscheduler=None,\ tol_eh=1e-4,tol_pol=5e-3,Tpoints_min=30,plot_results=True): #Setting global variables self.scheduler = Scheduler.factory From 783a0ab17f7102a258ebcebc001e2aa73a2995e9 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Thu, 3 Sep 2020 18:59:54 +0200 Subject: [PATCH 146/497] schedulerpy can obtain job id --- schedulerpy/slurm.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/schedulerpy/slurm.py b/schedulerpy/slurm.py index 29d3fefa..43500f93 100644 --- a/schedulerpy/slurm.py +++ b/schedulerpy/slurm.py @@ -56,7 +56,7 @@ def __str__(self): """ return self.get_script() - def run(self,filename='run.sh',dry=False,command="sbatch",verbose=0,get_id=0): + def run(self,filename='run.sh',dry=False,command="sbatch",verbose=0): """ Create the submission script and submit the job @@ -71,11 +71,11 @@ def run(self,filename='run.sh',dry=False,command="sbatch",verbose=0,get_id=0): self.write(filename) workdir = os.path.dirname(filename) basename = os.path.basename(filename) - - if get_id: command = 'get_id=$(sbatch %s)'%basename - + p = subprocess.Popen([command,basename],stdout=subprocess.PIPE,stderr=subprocess.PIPE,cwd=workdir) self.stdout,self.stderr = p.communicate() + #Slurm-specific instruction to store jobid + self.JOBID = self.stdout.decode().split(' ')[-1].strip() #check if there is stderr if self.stderr: raise Exception(self.stderr) From 8bb1f74f76f513f68eb1d0a02eca9c810105f862 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Thu, 3 Sep 2020 19:15:27 +0200 Subject: [PATCH 147/497] Added dependency capabilities for slurm --- schedulerpy/slurm.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/schedulerpy/slurm.py b/schedulerpy/slurm.py index 43500f93..d3e047a9 100644 --- a/schedulerpy/slurm.py +++ b/schedulerpy/slurm.py @@ -38,6 +38,9 @@ def get_script(self): qos = self.get_arg("qos",None) if qos: app('#SBATCH --qos=%s'%qos) + dependency = self.get_arg("dependency",None) + if dependency: app("#SBATCH --dependency=%s") + if self.nodes: app("#SBATCH -N %d" % self.nodes) if self.cores: app("#SBATCH --ntasks-per-node=%d" % self.cores) if self.cpus_per_task: app("#SBATCH --cpus-per-task=%d" % self.cpus_per_task ) From 517e8c400cc30364ba408c37775369c97531fb5c Mon Sep 17 00:00:00 2001 From: palful Date: Thu, 3 Sep 2020 19:34:19 +0200 Subject: [PATCH 148/497] Fixed bug --- schedulerpy/slurm.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/schedulerpy/slurm.py b/schedulerpy/slurm.py index d3e047a9..8d7a536e 100644 --- a/schedulerpy/slurm.py +++ b/schedulerpy/slurm.py @@ -39,7 +39,7 @@ def get_script(self): if qos: app('#SBATCH --qos=%s'%qos) dependency = self.get_arg("dependency",None) - if dependency: app("#SBATCH --dependency=%s") + if dependency: app("#SBATCH --dependency=%s"%dependency) if self.nodes: app("#SBATCH -N %d" % self.nodes) if self.cores: app("#SBATCH --ntasks-per-node=%d" % self.cores) From 36fe0dea12774da873327e453de967adc69a6aa1 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Fri, 4 Sep 2020 13:54:25 +0200 Subject: [PATCH 149/497] Added schedulerpy support to rt_timestep_optimize workflow --- schedulerpy/slurm.py | 8 +++ yambopy/rt/rt_timestep_optimize.py | 78 +++++++++++++++++++----------- 2 files changed, 58 insertions(+), 28 deletions(-) diff --git a/schedulerpy/slurm.py b/schedulerpy/slurm.py index 8d7a536e..03492bec 100644 --- a/schedulerpy/slurm.py +++ b/schedulerpy/slurm.py @@ -85,3 +85,11 @@ def run(self,filename='run.sh',dry=False,command="sbatch",verbose=0): #check if there is stdout if verbose: print(self.stdout) + + def check_job_status(self,workdir): + """ + Return status of slurm job + """ + p = subprocess.Popen(['squeue','-j %s'%self.jobid],stdout=subprocess.PIPE,stderr=subprocess.PIPE,cwd=workdir) + stdout,stderr = p.communicate() + return stdout.decode().split('\n')[1].split()[4] diff --git a/yambopy/rt/rt_timestep_optimize.py b/yambopy/rt/rt_timestep_optimize.py index 22ec9f5a..83c7e04d 100644 --- a/yambopy/rt/rt_timestep_optimize.py +++ b/yambopy/rt/rt_timestep_optimize.py @@ -1,5 +1,6 @@ from yambopy import * from schedulerpy import * +import time import os overflow = 1e8 @@ -12,7 +13,7 @@ class YamboRTStep_Optimize(): - Needs an initialised RT SAVE - Needs an RT input - Optional arguments: directory paths, max time step, time step increase, max number of runs - - Optional: specify "yscheduler" as an instance of schedulerpy to run on clusters + - Optional: specify "yscheduler" as an instance of schedulerpy to run on clusters. This needs dynamical managing of submitted jobs. - Optional: add convergence loop with respect to field intensity Example of use: @@ -29,8 +30,15 @@ class YamboRTStep_Optimize(): def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time-step_optimize',yambo_rt='yambo_rt',\ ref_time=60,TStep_MAX=30,TStep_increase=5,NSimulations=6,FieldInts=None,yscheduler=None,\ tol_eh=1e-4,tol_pol=5e-3,Tpoints_min=30,plot_results=True): + #Configuring schedulers + self.frontend = Scheduler.factory(scheduler="bash") + if yscheduler is not None: #Here we use, e.g., slurm + self.jobrun = yscheduler + self.wait_up = True #This will enable calls to a function that will make the code wait upon completion of previous submitted job + else: + self.jobrun = Scheduler.factory(scheduler="bash") + self.wait_up = False #Setting global variables - self.scheduler = Scheduler.factory input_path, input_name = input_path.rsplit('/',1) self.yin = YamboIn.from_file(filename=input_name,folder=input_path) self.RUN_path = RUN_path @@ -48,6 +56,9 @@ def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time #Start IO self.yf = YamboIO(out_name='YAMBOPY_RTStepConvergence.log',out_path=self.RUN_path,print_to_shell=True) self.yf.IO_start() + # + if self.wait_up: self.yf.msg("The workflow is run using job submission through a scheduler.") + else: self.yf.msg("The workflow is run locally.") #Check for consistent input parameters if self.TStep_MAX % self.TStep_increase !=0: #Here RaiseError may be used self.yf.msg("The polarization is computed at discrete times.") @@ -72,14 +83,14 @@ def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time def create_folder_structure(self,SAVE_path): if not os.path.isdir(self.RUN_path): - shell = self.scheduler() + shell = self.frontend shell.add_command('mkdir -p %s'%self.RUN_path) shell.add_command('cd %s ; ln -s ../%s . ; cd ..'%(self.RUN_path,SAVE_path)) shell.run() shell.clean() if not os.path.islink('%s/SAVE'%self.RUN_path): - shell = self.scheduler() + shell = self.frontend shell.add_command('cd %s ; ln -s ../%s . ; cd ..'%(self.RUN_path,SAVE_path)) shell.run() shell.clean() @@ -142,6 +153,7 @@ def COMPUTE_dipoles(self,DIP_folder='dipoles'): *after* the dipoles are computed. """ if not os.path.isfile('%s/%s/ndb.dipoles'%(self.RUN_path,DIP_folder)): + # Input... ydipoles = YamboIn() ydipoles.arguments.append('dipoles') ydipoles.arguments.append('negf') @@ -149,12 +161,12 @@ def COMPUTE_dipoles(self,DIP_folder='dipoles'): ydipoles['DIP_CPU'] = self.yin['DIP_CPU'] ydipoles['DipBands'] = self.yin['DipBands'] ydipoles.write('%s/dipoles.in'%self.RUN_path) + # Running... self.yf.msg("Running dipoles...") - shell = self.scheduler() - shell.add_command('cd %s'%self.RUN_path) - #THIS must be replaced by a more advanced submission method - shell.add_command('%s -F dipoles.in -J %s -C %s 2> %s.log'%(self.yambo_rt,DIP_folder,DIP_folder,DIP_folder)) - shell.run() + shell = self.jobrun + shell.add_mpirun_command('%s -F dipoles.in -J %s -C %s 2> %s.log'%(self.yambo_rt,DIP_folder,DIP_folder,DIP_folder)) + shell.run(filename='%s/rt.sh'%self.RUN_path) + if self.wait_up: self.wait_for_job() shell.clean() else: self.yf.msg("Dipoles found.") @@ -190,11 +202,10 @@ def RUN_convergence(self,param='RTstep',units='as'): #self.yf.msg('%s %s'%(filename,folder)) yrun = self.input_to_run(param,ts,units) yrun.write('%s/%s'%(self.RUN_path,filename)) - shell = self.scheduler() - shell.add_command('cd %s'%self.RUN_path) - #THIS must be replaced by a more advanced submission method - shell.add_command('%s -F %s -J %s,%s -C %s 2> %s.log'%(self.yambo_rt,filename,folder,self.DIP_folder,folder,folder)) - shell.run() + shell = self.jobrun + shell.add_mpirun_command('%s -F %s -J %s,%s -C %s 2> %s.log'%(self.yambo_rt,filename,folder,self.DIP_folder,folder,folder)) + shell.run(filename='%s/rt.sh'%self.RUN_path) + if self.wait_up: self.wait_for_job() shell.clean() # Part 2: perform single-run analysis and store output @@ -330,9 +341,8 @@ def pol_error_test(self,RTout,which_pol): pol_analyse_n1 = pol_n1[0]*pol_n1[0] + pol_n1[1]*pol_n1[1] + pol_n1[2]*pol_n1[2] pol_analyse_n0 = pol_n0[0]*pol_n0[0] + pol_n0[1]*pol_n0[1] + pol_n0[2]*pol_n0[2] if which_pol == 'pol_along_field': # Test for pol along field - dr, _ = self.pol_along_field() - pol_analyse_n1 = pol_n1[dr] - pol_analyse_n0 = pol_n0[dr] + pol_analyse_n1, _ = self.pol_along_field(pol_n1) + pol_analyse_n0, _ = self.pol_along_field(pol_n0) #Perform the test rel_err_pol = (pol_analyse_n1-pol_analyse_n0)/self.tol_pol @@ -342,13 +352,16 @@ def pol_error_test(self,RTout,which_pol): return pol_test - def pol_along_field(self): - field = self.yin['Field1_Dir'] - if field[0]!=0.: dr,pol_label=[0,'pol-x'] - elif field[1]!=0.: dr,pol_label=[0,'pol-y'] - elif field[2]!=0.: dr,pol_label=[0,'pol-z'] - else: dr,pol_label=[0,'pol-x'] - return dr,pol_label + def pol_along_field(self,pol): + field = self.yin['Field1_Dir'][0] + n_dirs = np.count_nonzero(field) + pol_x = field[0]*pol[0]+field[1]*pol[1]+field[2]*pol[2] + pol_x = pol_x/float(n_dirs) + if field[0]!=0.: pol_label='pol-x' + elif field[1]!=0.: pol_label='pol-y' + elif field[2]!=0.: pol_label='pol-z' + else: pol_label='pol-xyz' + return pol_x,pol_label def PLOT_output(self,save_dir='plots'): """ @@ -359,7 +372,7 @@ def PLOT_output(self,save_dir='plots'): self.yf.msg("Plotting results.") out_dir = '%s/%s'%(self.RUN_path,save_dir) if not os.path.isdir(out_dir): - shell = self.scheduler() + shell = self.frontend shell.add_command('mkdir -p %s'%out_dir) shell.run() shell.clean() @@ -423,18 +436,27 @@ def PLOT_output(self,save_dir='plots'): plt.savefig('%s/polarizations_squared.png'%out_dir,format='png',dpi=150) # Plot for all time steps along field direction - dr, pol_label = self.pol_along_field() f, (axes) = plt.subplots(self.NSimulations,1,sharex=True) for ts in range(self.NSimulations): pol = self.RToutput[ts].polarization + pol_x,pol_label = self.pol_along_field(pol) times = np.linspace(0.,self.NETime,num=pol.shape[1]) pol_ts_label = "%s_%das"%(pol_label,time_steps[ts]) - axes[ts].plot(times, pol[dr], '-', lw=lwidth, color=ts_colors[ts], label=pol_ts_label) + axes[ts].plot(times, pol_x, '-', lw=lwidth, color=ts_colors[ts], label=pol_ts_label) for ax in axes: ax.axhline(0.,lw=0.5,color='gray',zorder=-5) ax.legend(loc='upper left') f.tight_layout() plt.savefig('%s/polarizations_field_direction.png'%out_dir,format='png',dpi=150) - + + def wait_for_job(self,shell,time_step=10.): + """ + Let the python execution sleep until job completion + """ + job_status = shell.check_job_status(self.RUN_path) + while job_status=='R': + time.sleep(time_step) + job_status = shell.check_job_status(self.RUN_path) + From 06a3286f174e4cc538e307e388466bbb411264f5 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Fri, 4 Sep 2020 19:39:55 +0200 Subject: [PATCH 150/497] small improvement for cluster runs --- yambopy/rt/rt_timestep_optimize.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/yambopy/rt/rt_timestep_optimize.py b/yambopy/rt/rt_timestep_optimize.py index 83c7e04d..2ef31e9d 100644 --- a/yambopy/rt/rt_timestep_optimize.py +++ b/yambopy/rt/rt_timestep_optimize.py @@ -54,7 +54,9 @@ def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time #Generate directories self.create_folder_structure(SAVE_path) #Start IO - self.yf = YamboIO(out_name='YAMBOPY_RTStepConvergence.log',out_path=self.RUN_path,print_to_shell=True) + if self.wait_up: prnt_io = False + else: prnt_io = True + self.yf = YamboIO(out_name='YAMBOPY_RTStepConvergence.log',out_path=self.RUN_path,print_to_shell=prnt_io) self.yf.IO_start() # if self.wait_up: self.yf.msg("The workflow is run using job submission through a scheduler.") From 7ba02fb43b846c80ed20d1b8090d68af4334f880 Mon Sep 17 00:00:00 2001 From: palful Date: Thu, 17 Sep 2020 09:11:38 +0200 Subject: [PATCH 151/497] Minor tweaks --- tutorial/bn/gs_bn.py | 6 ++++-- tutorial/real-time/optimize_time_step.py | 5 +++-- yambopy/rt/rt_setup.py | 2 +- 3 files changed, 8 insertions(+), 5 deletions(-) diff --git a/tutorial/bn/gs_bn.py b/tutorial/bn/gs_bn.py index c449d362..7824b902 100644 --- a/tutorial/bn/gs_bn.py +++ b/tutorial/bn/gs_bn.py @@ -13,8 +13,9 @@ kpoints_nscf = [6,6,1] kpoints_double = [24,24,1] qpoints = [3,3,1] +pw_dir = './work/fpaleari/my_compilations/q-e-qe-6.1.0/bin' layer_separation = 12 -pw = 'pw.x' +pw = '%s/pw.x'%pw_dir ph = 'ph.x' q2r = 'q2r.x' matdyn = 'matdyn.x' @@ -27,7 +28,8 @@ [[0.0, 0.0, 0.0],'$\Gamma$']], [int(npoints*2),int(npoints),int(sqrt(5)*npoints)]) # scheduler -scheduler = Scheduler.factory +#scheduler = Scheduler.factory(scheduler="bash") +scheduler = Scheduler.factory() # create the input files def get_inputfile(): diff --git a/tutorial/real-time/optimize_time_step.py b/tutorial/real-time/optimize_time_step.py index 406e98ed..beda961c 100644 --- a/tutorial/real-time/optimize_time_step.py +++ b/tutorial/real-time/optimize_time_step.py @@ -14,8 +14,9 @@ parser.print_help() sys.exit(1) - SAVE_path = 'database/FixSymm/SAVE' + yambo_rt = + SAVE_path = './database/FixSymm/SAVE' #YamboRTStep_Optimize(input_path=args.input_file,SAVE_path=SAVE_path) #YamboRTStep_Optimize(input_path=args.input_file,SAVE_path=SAVE_path,RUN_path=args.directory,TStep_MAX=80,TStep_increase=20,NSimulations=4,ref_time=60,tol_pol=5e-3) #YamboRTStep_Optimize(input_path=args.input_file,SAVE_path=SAVE_path,RUN_path=args.directory,TStep_MAX=12,TStep_increase=2,NSimulations=6,ref_time=60,tol_pol=5e-3) - YamboRTStep_Optimize(input_path=args.input_file,SAVE_path=SAVE_path,RUN_path=args.directory,TStep_MAX=12,TStep_increase=2,NSimulations=6) + YamboRTStep_Optimize(input_path=args.input_file,SAVE_path=SAVE_path,RUN_path=args.directory,TStep_MAX=12,TStep_increase=2,NSimulations=6,yambo_rt=yambo_rt) diff --git a/yambopy/rt/rt_setup.py b/yambopy/rt/rt_setup.py index 015b23d0..df37b95d 100644 --- a/yambopy/rt/rt_setup.py +++ b/yambopy/rt/rt_setup.py @@ -27,7 +27,7 @@ class YamboRTSetup(): - make it a command-line tool - add double grid support """ - def __init__(self,field_dir,prefix,nscf='nscf',database='database',MaxGvecs=None,elph_path=None,yambo_rt='yambo_rt',p2y='p2y',ypp='ypp',yambo_ph='yambo_ph',ypp_ph='ypp_ph'): + def __init__(self,field_dir,prefix,nscf='./nscf',database='./database',MaxGvecs=None,elph_path=None,yambo_rt='yambo_rt',p2y='p2y',ypp='ypp',yambo_ph='yambo_ph',ypp_ph='ypp_ph'): if not os.path.isdir(database): os.mkdir(database) From 10fd2cc31b0fc9e8c16d94b9d73c4ed7a34c4d7d Mon Sep 17 00:00:00 2001 From: palful Date: Thu, 17 Sep 2020 19:14:27 +0200 Subject: [PATCH 152/497] Time step optimization with slurm completed. --- schedulerpy/slurm.py | 13 +++++++++---- yambopy/rt/rt_timestep_optimize.py | 15 ++++++++------- 2 files changed, 17 insertions(+), 11 deletions(-) diff --git a/schedulerpy/slurm.py b/schedulerpy/slurm.py index 03492bec..52d1c751 100644 --- a/schedulerpy/slurm.py +++ b/schedulerpy/slurm.py @@ -45,7 +45,7 @@ def get_script(self): if self.cores: app("#SBATCH --ntasks-per-node=%d" % self.cores) if self.cpus_per_task: app("#SBATCH --cpus-per-task=%d" % self.cpus_per_task ) - mem_per_cpu = self.get_arg("mem-per-cpu",None) + mem_per_cpu = self.get_arg("mem_per_cpu",None) if mem_per_cpu: app("#SBATCH --mem-per-cpu=%s" % mem_per_cpu) app("#SBATCH --time=0-%s" % self.walltime) @@ -78,7 +78,7 @@ def run(self,filename='run.sh',dry=False,command="sbatch",verbose=0): p = subprocess.Popen([command,basename],stdout=subprocess.PIPE,stderr=subprocess.PIPE,cwd=workdir) self.stdout,self.stderr = p.communicate() #Slurm-specific instruction to store jobid - self.JOBID = self.stdout.decode().split(' ')[-1].strip() + self.jobid = self.stdout.decode().split(' ')[-1].strip() #check if there is stderr if self.stderr: raise Exception(self.stderr) @@ -88,8 +88,13 @@ def run(self,filename='run.sh',dry=False,command="sbatch",verbose=0): def check_job_status(self,workdir): """ - Return status of slurm job + Return status of slurm job (empty if job is not present) """ p = subprocess.Popen(['squeue','-j %s'%self.jobid],stdout=subprocess.PIPE,stderr=subprocess.PIPE,cwd=workdir) stdout,stderr = p.communicate() - return stdout.decode().split('\n')[1].split()[4] + if stdout: + if stdout.decode()[-9:-1]=='(REASON)': job_status = 'NULL' + else: job_status = stdout.decode().split('\n')[1].split()[4] + else: + job_status = 'NULL' + return job_status diff --git a/yambopy/rt/rt_timestep_optimize.py b/yambopy/rt/rt_timestep_optimize.py index 2ef31e9d..d1de293f 100644 --- a/yambopy/rt/rt_timestep_optimize.py +++ b/yambopy/rt/rt_timestep_optimize.py @@ -2,6 +2,7 @@ from schedulerpy import * import time import os +from copy import deepcopy overflow = 1e8 class YamboRTStep_Optimize(): @@ -165,10 +166,10 @@ def COMPUTE_dipoles(self,DIP_folder='dipoles'): ydipoles.write('%s/dipoles.in'%self.RUN_path) # Running... self.yf.msg("Running dipoles...") - shell = self.jobrun + shell = deepcopy(self.jobrun) shell.add_mpirun_command('%s -F dipoles.in -J %s -C %s 2> %s.log'%(self.yambo_rt,DIP_folder,DIP_folder,DIP_folder)) shell.run(filename='%s/rt.sh'%self.RUN_path) - if self.wait_up: self.wait_for_job() + if self.wait_up: self.wait_for_job(shell) shell.clean() else: self.yf.msg("Dipoles found.") @@ -179,7 +180,6 @@ def input_to_run(self,param,value,units): """ Generate input for a specific run """ - from copy import deepcopy yrun = deepcopy(self.yin) yrun[param] = [ value, units] return yrun @@ -204,10 +204,10 @@ def RUN_convergence(self,param='RTstep',units='as'): #self.yf.msg('%s %s'%(filename,folder)) yrun = self.input_to_run(param,ts,units) yrun.write('%s/%s'%(self.RUN_path,filename)) - shell = self.jobrun + shell = deepcopy(self.jobrun) shell.add_mpirun_command('%s -F %s -J %s,%s -C %s 2> %s.log'%(self.yambo_rt,filename,folder,self.DIP_folder,folder,folder)) shell.run(filename='%s/rt.sh'%self.RUN_path) - if self.wait_up: self.wait_for_job() + if self.wait_up: self.wait_for_job(shell) shell.clean() # Part 2: perform single-run analysis and store output @@ -458,7 +458,8 @@ def wait_for_job(self,shell,time_step=10.): Let the python execution sleep until job completion """ job_status = shell.check_job_status(self.RUN_path) - while job_status=='R': + condition = job_status=='R' or job_status=='PD' or job_status=='CG' + while condition: time.sleep(time_step) job_status = shell.check_job_status(self.RUN_path) - + condition = job_status=='R' or job_status=='PD' or job_status=='CG' From 9c2b0d144b739c7a26ebf19e88f6611cd31f3375 Mon Sep 17 00:00:00 2001 From: palful Date: Fri, 18 Sep 2020 14:59:44 +0200 Subject: [PATCH 153/497] Fixed a bug in which timestep optimize would indicate the tstep before the correct one as converged --- tutorial/bn/gs_bn.py | 6 +++--- yambopy/rt/rt_timestep_optimize.py | 4 ++-- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/tutorial/bn/gs_bn.py b/tutorial/bn/gs_bn.py index 7824b902..85d7eb37 100644 --- a/tutorial/bn/gs_bn.py +++ b/tutorial/bn/gs_bn.py @@ -15,7 +15,7 @@ qpoints = [3,3,1] pw_dir = './work/fpaleari/my_compilations/q-e-qe-6.1.0/bin' layer_separation = 12 -pw = '%s/pw.x'%pw_dir +pw = 'pw.x' ph = 'ph.x' q2r = 'q2r.x' matdyn = 'matdyn.x' @@ -214,14 +214,14 @@ def run_bands(nthreads=1): if args.scf: print("running scf:") - qe_run = scheduler() + qe_run = scheduler qe_run.add_command("cd scf; mpirun -np %d %s -inp %s.scf > scf.log"%(nthreads,pw,prefix)) #scf qe_run.run() print("done!") if args.nscf: print("running nscf:") - qe_run = scheduler() + qe_run = scheduler qe_run.add_command("cp -r scf/%s.save nscf/"%prefix) #nscf qe_run.add_command("cd nscf; mpirun -np %d %s -nk %d -inp %s.nscf > nscf.log"%(nthreads,pw,nthreads,prefix)) #nscf qe_run.run() diff --git a/yambopy/rt/rt_timestep_optimize.py b/yambopy/rt/rt_timestep_optimize.py index d1de293f..b742a01a 100644 --- a/yambopy/rt/rt_timestep_optimize.py +++ b/yambopy/rt/rt_timestep_optimize.py @@ -230,11 +230,11 @@ def RUN_convergence(self,param='RTstep',units='as'): # Part 4: decide if convergence was reached or we have to keep going if passed_counter==2: - TStep_passed = self.time_steps[i-2] + TStep_passed = self.time_steps[i-1] break if passed_counter==2: self.TStep_passed = TStep_passed - if passed_counter==1: self.TStep_passed = self.time_steps[-2] + if passed_counter==1: self.TStep_passed = self.time_steps[-1] if passed_counter==0: self.TStep_passed = None self.NSimulations = len(RToutput) From c06bdf89f8d9486c9255ee41b278871aa6b63b74 Mon Sep 17 00:00:00 2001 From: palful Date: Tue, 22 Sep 2020 18:07:41 +0200 Subject: [PATCH 154/497] Small fixes and improvements to rt/rt_timestep_optimize.py --- yambopy/rt/rt_timestep_optimize.py | 53 +++++++++++++++++++----------- 1 file changed, 33 insertions(+), 20 deletions(-) diff --git a/yambopy/rt/rt_timestep_optimize.py b/yambopy/rt/rt_timestep_optimize.py index b742a01a..9bec432e 100644 --- a/yambopy/rt/rt_timestep_optimize.py +++ b/yambopy/rt/rt_timestep_optimize.py @@ -24,12 +24,12 @@ class YamboRTStep_Optimize(): .. code-block:: python - YamboRTStep_Optimize(input_path,SAVE_path,RUN_path,ref_time,TStep_MAX,TStep_increase,NSimulations,FieldInts) + YamboRTStep_Optimize(input_path,SAVE_path,RUN_path,ref_time,TStep_MAX,TStep_increase,NSimulations,FieldInt) """ def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time-step_optimize',yambo_rt='yambo_rt',\ - ref_time=60,TStep_MAX=30,TStep_increase=5,NSimulations=6,FieldInts=None,yscheduler=None,\ + ref_time=60,TStep_MAX=30,TStep_increase=5,NSimulations=6,FieldInt=None,yscheduler=None,\ tol_eh=1e-4,tol_pol=5e-3,Tpoints_min=30,plot_results=True): #Configuring schedulers self.frontend = Scheduler.factory(scheduler="bash") @@ -52,6 +52,7 @@ def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time self.Tpoints_min = Tpoints_min self.tol_eh = tol_eh self.tol_pol= tol_pol + self.FieldInt = FieldInt #Generate directories self.create_folder_structure(SAVE_path) #Start IO @@ -128,6 +129,9 @@ def FIND_values(self): self.yf.msg("Field direction: %s"%(str(self.yin['Field1_Dir'][0]))) + #Set field intensity if given in input + if self.FieldInt is not None: self.yin['Field1_Int']=[ self.FieldInt, 'kWLm2' ] + #Set time steps time_steps = [ self.TStep_MAX - i*self.TStep_increase for i in range(self.NSimulations)] self.time_steps = [ ts for ts in time_steps if ts>0 ] @@ -145,7 +149,7 @@ def FIND_values(self): self.yin['NETime'] = [ NETime, 'fs' ] self.NETime = NETime self.yf.msg("Total duration of simulations set to: %f fs"%NETime) - self.yin['IOCachetime'] = [[ts_lcm,ts_lcm],'fs'] + self.yin['IOCachetime'] = [[ts_lcm,5*ts_lcm],'fs'] def COMPUTE_dipoles(self,DIP_folder='dipoles'): """ @@ -167,6 +171,7 @@ def COMPUTE_dipoles(self,DIP_folder='dipoles'): # Running... self.yf.msg("Running dipoles...") shell = deepcopy(self.jobrun) + shell.name = 'dipoles' shell.add_mpirun_command('%s -F dipoles.in -J %s -C %s 2> %s.log'%(self.yambo_rt,DIP_folder,DIP_folder,DIP_folder)) shell.run(filename='%s/rt.sh'%self.RUN_path) if self.wait_up: self.wait_for_job(shell) @@ -201,14 +206,18 @@ def RUN_convergence(self,param='RTstep',units='as'): # Part 1: file preparation and run filename = '%s_%05d%s.in'%(param,ts,units) folder = filename.split('.')[0] - #self.yf.msg('%s %s'%(filename,folder)) - yrun = self.input_to_run(param,ts,units) - yrun.write('%s/%s'%(self.RUN_path,filename)) - shell = deepcopy(self.jobrun) - shell.add_mpirun_command('%s -F %s -J %s,%s -C %s 2> %s.log'%(self.yambo_rt,filename,folder,self.DIP_folder,folder,folder)) - shell.run(filename='%s/rt.sh'%self.RUN_path) - if self.wait_up: self.wait_for_job(shell) - shell.clean() + #Skip execution if output found: + if os.path.isfile('%s/%s/ndb.output_polarization'%(self.RUN_path,folder)): + self.yf.msg("Found output for time step: %d as"%ts) + else: + yrun = self.input_to_run(param,ts,units) + yrun.write('%s/%s'%(self.RUN_path,filename)) + shell = deepcopy(self.jobrun) + shell.name = '%s_%d_%s'%('{:.0E}'.format(self.FieldInt).replace("E+0", "E"),ts,shell.name) + shell.add_mpirun_command('%s -F %s -J %s,%s -C %s 2> %s.log'%(self.yambo_rt,filename,folder,self.DIP_folder,folder,folder)) + shell.run(filename='%s/rt.sh'%self.RUN_path) + if self.wait_up: self.wait_for_job(shell) + shell.clean() # Part 2: perform single-run analysis and store output out_dir = '%s/%s'%(self.RUN_path,folder) @@ -371,14 +380,18 @@ def PLOT_output(self,save_dir='plots'): """ import matplotlib.pyplot as plt + plots_dir = 'runs' + for ts in self.time_steps: plots_dir += '_%d'%ts + self.yf.msg("Plotting results.") out_dir = '%s/%s'%(self.RUN_path,save_dir) - if not os.path.isdir(out_dir): - shell = self.frontend - shell.add_command('mkdir -p %s'%out_dir) - shell.run() - shell.clean() + shell = self.frontend + if not os.path.isdir(out_dir): shell.add_command('mkdir -p %s'%out_dir) + shell.add_command('mkdir -p %s/%s'%(out_dir,plots_dir)) + shell.run() + shell.clean() + plots_dir = '%s/%s'%(out_dir,plots_dir) time_steps = self.time_steps lwidth=0.8 ts_colors = plt.cm.gist_rainbow(np.linspace(0.,1.,num=self.NSimulations)) @@ -399,7 +412,7 @@ def PLOT_output(self,save_dir='plots'): ax.legend(loc='upper left') f.tight_layout() - plt.savefig('%s/polarizations_%das.png'%(out_dir,self.time_steps[ts]),format='png',dpi=150) + plt.savefig('%s/polarizations_%das.png'%(plots_dir,self.time_steps[ts]),format='png',dpi=150) # Plot for all time steps f, (axes) = plt.subplots(4,1,sharex=True) @@ -419,7 +432,7 @@ def PLOT_output(self,save_dir='plots'): f.legend(handles, labels, loc='center right') f.tight_layout() - plt.savefig('%s/polarizations_comparison.png'%out_dir,format='png',dpi=150) + plt.savefig('%s/polarizations_comparison.png'%plots_dir,format='png',dpi=150) # Plot for all time steps |pol|^2 f, (axes) = plt.subplots(self.NSimulations,1,sharex=True) @@ -435,7 +448,7 @@ def PLOT_output(self,save_dir='plots'): ax.legend(loc='upper left') f.tight_layout() - plt.savefig('%s/polarizations_squared.png'%out_dir,format='png',dpi=150) + plt.savefig('%s/polarizations_squared.png'%plots_dir,format='png',dpi=150) # Plot for all time steps along field direction f, (axes) = plt.subplots(self.NSimulations,1,sharex=True) @@ -451,7 +464,7 @@ def PLOT_output(self,save_dir='plots'): ax.legend(loc='upper left') f.tight_layout() - plt.savefig('%s/polarizations_field_direction.png'%out_dir,format='png',dpi=150) + plt.savefig('%s/polarizations_field_direction.png'%plots_dir,format='png',dpi=150) def wait_for_job(self,shell,time_step=10.): """ From e35a867bb2ce170957db909ca4c19e0a6db69cc7 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Thu, 24 Sep 2020 11:36:56 +0200 Subject: [PATCH 155/497] Added support for non-integer time steps --- tutorial/real-time/optimize_time_step.py | 3 +- yambopy/rt/rt_timestep_optimize.py | 35 +++++++++++++++--------- 2 files changed, 24 insertions(+), 14 deletions(-) diff --git a/tutorial/real-time/optimize_time_step.py b/tutorial/real-time/optimize_time_step.py index beda961c..603a12db 100644 --- a/tutorial/real-time/optimize_time_step.py +++ b/tutorial/real-time/optimize_time_step.py @@ -14,9 +14,10 @@ parser.print_help() sys.exit(1) - yambo_rt = + yambo_rt = '/Users/fulvio.paleari/software/yambo-devel/bin/yambo_rt' SAVE_path = './database/FixSymm/SAVE' #YamboRTStep_Optimize(input_path=args.input_file,SAVE_path=SAVE_path) #YamboRTStep_Optimize(input_path=args.input_file,SAVE_path=SAVE_path,RUN_path=args.directory,TStep_MAX=80,TStep_increase=20,NSimulations=4,ref_time=60,tol_pol=5e-3) #YamboRTStep_Optimize(input_path=args.input_file,SAVE_path=SAVE_path,RUN_path=args.directory,TStep_MAX=12,TStep_increase=2,NSimulations=6,ref_time=60,tol_pol=5e-3) YamboRTStep_Optimize(input_path=args.input_file,SAVE_path=SAVE_path,RUN_path=args.directory,TStep_MAX=12,TStep_increase=2,NSimulations=6,yambo_rt=yambo_rt) + #YamboRTStep_Optimize(input_path=args.input_file,SAVE_path=SAVE_path,RUN_path=args.directory,TStep_MAX=10,TStep_increase=2.5,NSimulations=4,yambo_rt=yambo_rt) diff --git a/yambopy/rt/rt_timestep_optimize.py b/yambopy/rt/rt_timestep_optimize.py index 9bec432e..4004e090 100644 --- a/yambopy/rt/rt_timestep_optimize.py +++ b/yambopy/rt/rt_timestep_optimize.py @@ -53,6 +53,7 @@ def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time self.tol_eh = tol_eh self.tol_pol= tol_pol self.FieldInt = FieldInt + self.time_odm = 1 #Generate directories self.create_folder_structure(SAVE_path) #Start IO @@ -131,15 +132,18 @@ def FIND_values(self): #Set field intensity if given in input if self.FieldInt is not None: self.yin['Field1_Int']=[ self.FieldInt, 'kWLm2' ] + else: self.FieldInt=self.yin['Field1_Int'][0] #Set time steps time_steps = [ self.TStep_MAX - i*self.TStep_increase for i in range(self.NSimulations)] - self.time_steps = [ ts for ts in time_steps if ts>0 ] + self.time_steps = np.array( [ ts for ts in time_steps if ts>0 ] ) self.NSimulations = len(self.time_steps) self.TSteps_min_max=[self.TStep_MAX,self.TStep_MAX-(self.NSimulations-1)*self.TStep_increase] + # We have to consider the case of non-integer below-as time steps + if self.TStep_increase % 1 > 0: self.time_odm = 1000 #Set simulations time settings (field time + lcm(time_steps) + hardcoded duration to analyse) - ts_lcm = float(np.lcm.reduce(self.time_steps))/1000. # in fs + ts_lcm = float(np.lcm.reduce((self.time_steps*self.time_odm).astype(int)))/(1000.*self.time_odm) # in fs if self.ref_time/ts_lcm Date: Mon, 28 Sep 2020 09:00:53 +0200 Subject: [PATCH 156/497] minor changes --- yambopy/rt/rt_setup.py | 8 +++++--- yambopy/rt/rt_timestep_optimize.py | 2 +- 2 files changed, 6 insertions(+), 4 deletions(-) diff --git a/yambopy/rt/rt_setup.py b/yambopy/rt/rt_setup.py index df37b95d..85d7a0bd 100644 --- a/yambopy/rt/rt_setup.py +++ b/yambopy/rt/rt_setup.py @@ -68,11 +68,13 @@ def initialize_SAVE(self,nscf,database): self.yf.msg('SAVE database found!') if not os.path.isdir('%s/SAVE'%database): self.yf.msg('preparing yambo RT database') - if os.path.isfile('%s/data-file.xml'%qe_save): qe_xml = 'data-file.xml' - if os.path.isfile('%s/data-file-schema.xml'%qe_save): qe_xml = 'data-file-schema.xml' + # p2y does not support -F option to select data-file or data-file-schema anymore + #if os.path.isfile('%s/data-file.xml'%qe_save): qe_xml = 'data-file.xml' + #if os.path.isfile('%s/data-file-schema.xml'%qe_save): qe_xml = 'data-file-schema.xml' p2y_run = self.scheduler() p2y_run.add_command('mkdir -p %s'%database) - p2y_run.add_command('cd %s; %s -F %s > p2y.log ; cd -'%(qe_save,self.p2y,qe_xml)) + #p2y_run.add_command('cd %s; %s -F %s > p2y.log ; cd -'%(qe_save,self.p2y,qe_xml)) + p2y_run.add_command('cd %s; %s > p2y.log ; cd -'%(qe_save,self.p2y)) p2y_run.add_command('cd %s; mv SAVE %s ; cd -'%(qe_save,database)) p2y_run.run() diff --git a/yambopy/rt/rt_timestep_optimize.py b/yambopy/rt/rt_timestep_optimize.py index 4004e090..8f0a965f 100644 --- a/yambopy/rt/rt_timestep_optimize.py +++ b/yambopy/rt/rt_timestep_optimize.py @@ -218,7 +218,7 @@ def RUN_convergence(self,param='RTstep',units='as'): yrun = self.input_to_run(param,float(ts),units) yrun.write('%s/%s'%(self.RUN_path,filename)) shell = deepcopy(self.jobrun) - shell.name = '%s_%d_%s'%('{:.0E}'.format(self.FieldInt).replace("E+0", "E"),ts,shell.name) + shell.name = '%s_%d_%s'%('{:.0E}'.format(self.FieldInt).replace("E+0", "E"),'{0:g}'.format(ts),shell.name) shell.add_mpirun_command('%s -F %s -J %s,%s -C %s 2> %s.log'%(self.yambo_rt,filename,folder,self.DIP_folder,folder,folder)) shell.run(filename='%s/rt.sh'%self.RUN_path) if self.wait_up: self.wait_for_job(shell) From ea368d4d86abfd84809312a817a2d10125b3c8e1 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 28 Sep 2020 09:38:38 +0200 Subject: [PATCH 157/497] Added function to rt_timestep_optimize.py to do modulo operations for floating point time steps --- yambopy/rt/rt_timestep_optimize.py | 11 ++++++++++- 1 file changed, 10 insertions(+), 1 deletion(-) diff --git a/yambopy/rt/rt_timestep_optimize.py b/yambopy/rt/rt_timestep_optimize.py index 8f0a965f..37525f0b 100644 --- a/yambopy/rt/rt_timestep_optimize.py +++ b/yambopy/rt/rt_timestep_optimize.py @@ -5,6 +5,15 @@ from copy import deepcopy overflow = 1e8 +def integerize(number): + """ + Check if number is integer, if False make it integer + """ + if isinstance(number,int): return number + if isinstance(number,float): + if number.is_integer(): return int(number) + else: return integerize(number*10) + class YamboRTStep_Optimize(): """ Class to run convergence tests for the RT time step. @@ -65,7 +74,7 @@ def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time if self.wait_up: self.yf.msg("The workflow is run using job submission through a scheduler.") else: self.yf.msg("The workflow is run locally.") #Check for consistent input parameters - if self.TStep_MAX % self.TStep_increase !=0: #Here RaiseError may be used + if integerize(self.TStep_MAX) % integerize(self.TStep_increase) !=0: #Here RaiseError may be used self.yf.msg("The polarization is computed at discrete times.") self.yf.msg("In order to compare efficiently results with different time steps,") self.yf.msg("please select a time increment that divides exactly the max time step.") From 66459b6d05f8c53e86a953518f37fe9b51c86bf2 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 28 Sep 2020 09:49:47 +0200 Subject: [PATCH 158/497] Nothing to be seen here --- yambopy/rt/rt_timestep_optimize.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/yambopy/rt/rt_timestep_optimize.py b/yambopy/rt/rt_timestep_optimize.py index 37525f0b..9bf5b380 100644 --- a/yambopy/rt/rt_timestep_optimize.py +++ b/yambopy/rt/rt_timestep_optimize.py @@ -153,6 +153,9 @@ def FIND_values(self): #Set simulations time settings (field time + lcm(time_steps) + hardcoded duration to analyse) ts_lcm = float(np.lcm.reduce((self.time_steps*self.time_odm).astype(int)))/(1000.*self.time_odm) # in fs + print(self.TStep_increase % 1) + print(ts_lcm) + print(self.ref_time/ts_lcm) if self.ref_time/ts_lcm Date: Mon, 28 Sep 2020 10:19:30 +0200 Subject: [PATCH 159/497] Fixed a python issue that would not allow proper conversion of time step array from float to int --- yambopy/rt/rt_timestep_optimize.py | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/yambopy/rt/rt_timestep_optimize.py b/yambopy/rt/rt_timestep_optimize.py index 9bf5b380..415fc6b6 100644 --- a/yambopy/rt/rt_timestep_optimize.py +++ b/yambopy/rt/rt_timestep_optimize.py @@ -62,7 +62,7 @@ def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time self.tol_eh = tol_eh self.tol_pol= tol_pol self.FieldInt = FieldInt - self.time_odm = 1 + self.time_odm = 1 # Important: this needs to be an integer #Generate directories self.create_folder_structure(SAVE_path) #Start IO @@ -152,10 +152,9 @@ def FIND_values(self): if self.TStep_increase % 1 > 0: self.time_odm = 1000 #Set simulations time settings (field time + lcm(time_steps) + hardcoded duration to analyse) - ts_lcm = float(np.lcm.reduce((self.time_steps*self.time_odm).astype(int)))/(1000.*self.time_odm) # in fs - print(self.TStep_increase % 1) - print(ts_lcm) - print(self.ref_time/ts_lcm) + ts_integerized = np.array( [ int('{0:g}'.format(ts*self.time_odm)) for ts in self.time_steps ] ) + # Grievous floating-point issues here for non-integer time steps... solved with above line + ts_lcm = float(np.lcm.reduce(ts_integerized))/(1000.*self.time_odm) # in fs if self.ref_time/ts_lcm Date: Mon, 28 Sep 2020 10:22:29 +0200 Subject: [PATCH 160/497] Fixed minor bug --- yambopy/rt/rt_timestep_optimize.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/yambopy/rt/rt_timestep_optimize.py b/yambopy/rt/rt_timestep_optimize.py index 415fc6b6..6c2239f4 100644 --- a/yambopy/rt/rt_timestep_optimize.py +++ b/yambopy/rt/rt_timestep_optimize.py @@ -229,7 +229,7 @@ def RUN_convergence(self,param='RTstep',units='as'): yrun = self.input_to_run(param,float(ts),units) yrun.write('%s/%s'%(self.RUN_path,filename)) shell = deepcopy(self.jobrun) - shell.name = '%s_%d_%s'%('{:.0E}'.format(self.FieldInt).replace("E+0", "E"),'{0:g}'.format(ts),shell.name) + shell.name = '%s_%s_%s'%('{:.0E}'.format(self.FieldInt).replace("E+0", "E"),'{0:g}'.format(ts),shell.name) shell.add_mpirun_command('%s -F %s -J %s,%s -C %s 2> %s.log'%(self.yambo_rt,filename,folder,self.DIP_folder,folder,folder)) shell.run(filename='%s/rt.sh'%self.RUN_path) if self.wait_up: self.wait_for_job(shell) From 06a62c89222ed01e51dbb3d41c1878440f08fefe Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Fri, 2 Oct 2020 19:36:08 +0200 Subject: [PATCH 161/497] Started script to generate SAVE+gkkp from command line --- scripts/README | 1 + scripts/gkkp.py | 109 ++++++++++++++++++++++++++++++++++++++++++++++++ 2 files changed, 110 insertions(+) create mode 100644 scripts/gkkp.py diff --git a/scripts/README b/scripts/README index b07b388d..259976d7 100644 --- a/scripts/README +++ b/scripts/README @@ -31,6 +31,7 @@ Here you can find some user contributed scripts for yambopy. 0b. gkkp.py This one can be found in the tutorial on real-time calculations. It calculates the electron-phonon matrix elements. + FP: Didn't find this script. I made one to produce the *unexpanded* gkkp along with the SAVE folder. 1. rt-pulse.py This is to be run first. Use the -c option to calculate the collisions, -p to simulate the effect of a laser pump diff --git a/scripts/gkkp.py b/scripts/gkkp.py new file mode 100644 index 00000000..6963a660 --- /dev/null +++ b/scripts/gkkp.py @@ -0,0 +1,109 @@ +import os +from yambopy import * +from schedulerpy import * +import argparse + +""" +Script to produce a yambo SAVE folder along with *unexpanded* gkkp matrix elements. +Usable to quickly initialize a yambo_ph (equilibrium) calculation. + +Inputs: + 1. --nscf_dir='path/to/nscf/save/folder' + 2. --elph_dir='path/to/dfpt/elph_dir/folder' + 3. --yambo='path/to/yambo/executables' [OPTIONAL] + +NB: + The SAVE folder is created in the directory where the script is launched! + +""" + +def initialize_SAVE(database,qe_save,y_dir,scheduler,out): + """ + Generate SAVE folder from QE nscf calculation + """ + #check if the nscf cycle is present + if os.path.isdir(qe_save): + out.msg('nscf calculation found!') + else: + out.msg('nscf calculation not found!') + exit() + + p2y = "%s/p2y"%y_dir + yambo = "%s/yambo"%y_dir + + #check if the SAVE folder is present + if os.path.isdir('%s/SAVE'%database): + out.msg('SAVE database found!') + if not os.path.isdir('%s/SAVE'%database): + out.msg('preparing yambo database') + + p2y_run = scheduler() + p2y_run.add_command('mkdir -p %s'%database) + p2y_run.add_command('cd %s; %s > p2y.log ; cd -'%(qe_save,p2y)) + p2y_run.add_command('cd %s; %s > yambo.log ; cd -'%(qe_save,yambo)) + p2y_run.add_command('cd %s; mv SAVE %s ; cd -'%(qe_save,database)) + p2y_run.run() + +def initialize_gkkp(database,elph_save,y_dir,scheduler): + """ + Read gkkp from dfpt calculation + """ + #check if gkkp databases are already present + if os.path.isfile('%s/SAVE/ndb.elph_gkkp'%database) or os.path.isfile('%s/SAVE/ndb.elph_gkkp_expanded'%database): + out.msg('gkkp found!') + else: + #check if the elph_dir folder is present + if not os.path.isfile('%s/s.dbph_000001'): + out.msg('problem with dbph databases at %s'%elph_dir) + exit() + else: + out.msg('reading gkkp') + + yambo_ph = "%s/yambo_ph"%y_dir + ypp_ph = "%s/ypp_ph"%y_dir + filnm1 = 'setup.in' + filnm2 = 'gkkp.in' + + y1 = YamboIn.from_runlevel('-i -V RL',executable=yambo_ph,filename=filnm1,folder=database) + y1.arguments.append('BSEscatt') + y1.write('%s/%s'%(database,filnm1)) + yamboph_run = scheduler() + if not os.path.islink('%s/elph_dir'%database): yamboph_run.add_command('cd %s ; ln -s %s . ; cd -'%(database,elph_save)) + yamboph_run.add_command('cd %s ; %s -F %s -J ./elph_dir ; cd -'%(database,yambo_ph,filnm1)) + yamboph_run.run() + + yph = YamboIn.from_runlevel('-gkkp',executable=ypp_ph,filename=filnmph,folder=database) + #yph.arguments.append('GkkpExpand') + yph['DBsPATH'] = "./elph_dir" + yph.write('%s/%s'%(database,filnm2)) + yppph_run = self.scheduler() + + yppph_run.add_command('cd %s ; %s -F %s; cd -'%(database,ypp_ph,filnm2)) + yppph_run.run() + if not os.path.isfile('%s/SAVE/ndb.elph_gkkp'%database): + out.msg('[ERROR] ndb.elph_gkkp_expanded databases not created. Check the logs.') + +if __name__ == "__main__" + parser = argparse.ArgumentParser(description='Generate SAVE folder including gkkp databases') + parser.add_argument('-nscf','--nscf_dir', type=str,help=' Path to nscf save folder', required=True) + parser.add_argument('-elph','--elph_dir', type=str,help=' Path to elph_dir folder',required=True) + parser.add_argument('-y','--yambo_dir', type=str,help=' Path to yambo executables') + args = parser.parse_args() + + nscf_dir = args.nscf_dir + elph_dir = args.elph_dir + if yambo_dir: yambo_dir = args.yambo_dir + else: yambo_dir = "" + + database = './' + scheduler = Scheduler.factory + + # Start IO + yf = YamboIO(out_name='YAMBOPY_GKKPsetup.log',out_path=database,print_to_shell=True) + yf.IO_start() + + initialize_SAVE(database,nscf_dir,yambo_dir,scheduler,yf) + initialize_gkkp(database,elph_dir,yambo_dir,scheduler,yf) + + # End IO + yf.IO_close() From 15db2b54fd9e8d07a1d15cd97aa03db583c1e75e Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 5 Oct 2020 12:38:08 +0200 Subject: [PATCH 162/497] Added gkkp class to yambopy executable --- scripts/README | 2 ++ scripts/gkkp.py | 7 +++---- scripts/yambopy | 28 ++++++++++++++++++++++++++++ 3 files changed, 33 insertions(+), 4 deletions(-) diff --git a/scripts/README b/scripts/README index 259976d7..e032fe41 100644 --- a/scripts/README +++ b/scripts/README @@ -17,6 +17,8 @@ Here you can find some user contributed scripts for yambopy. 4. plot_excitons.py Plot the BSE spectra including excitonic energies and the exciton weights in the Brillouin Zone of a BSE calculation. +5. gkkp.py + Generate SAVE folder along with electron-phonon ndb.elph_gkkp databases Realtime Folder =============== diff --git a/scripts/gkkp.py b/scripts/gkkp.py index 6963a660..adceb3bc 100644 --- a/scripts/gkkp.py +++ b/scripts/gkkp.py @@ -81,19 +81,18 @@ def initialize_gkkp(database,elph_save,y_dir,scheduler): yppph_run.add_command('cd %s ; %s -F %s; cd -'%(database,ypp_ph,filnm2)) yppph_run.run() if not os.path.isfile('%s/SAVE/ndb.elph_gkkp'%database): - out.msg('[ERROR] ndb.elph_gkkp_expanded databases not created. Check the logs.') + out.msg('[ERROR] ndb.elph_gkkp databases not created. Check the logs.') if __name__ == "__main__" parser = argparse.ArgumentParser(description='Generate SAVE folder including gkkp databases') parser.add_argument('-nscf','--nscf_dir', type=str,help=' Path to nscf save folder', required=True) parser.add_argument('-elph','--elph_dir', type=str,help=' Path to elph_dir folder',required=True) - parser.add_argument('-y','--yambo_dir', type=str,help=' Path to yambo executables') + parser.add_argument('-y','--yambo_dir', type=str, default="", help=' Path to yambo executables') args = parser.parse_args() nscf_dir = args.nscf_dir elph_dir = args.elph_dir - if yambo_dir: yambo_dir = args.yambo_dir - else: yambo_dir = "" + yambo_dir = args.yambo_dir database = './' scheduler = Scheduler.factory diff --git a/scripts/yambopy b/scripts/yambopy index 2c3f5c9d..7914b3f6 100755 --- a/scripts/yambopy +++ b/scripts/yambopy @@ -357,6 +357,33 @@ class AddQPCmd(Cmd): """ print(self.__doc__) +class YambopyGkkpCmd(Cmd): + """ + Class to produce a SAVE folder including elph_gkkp databases + + Arguments are: + -nscf, --nscf_dir -> Path to nscf save folder + -elph, --elph_dir -> Path to elph_dir folder + -y, --yambo_dir -> Path to yambo executables + """ + def __init__(self,args): + #check for args + if len(args) < 2: + print((self.__doc__)) + exit(0) + + parser = argparse.ArgumentParser(description='Generate SAVE folder including gkkp databases') + parser.add_argument('-nscf','--nscf_dir', type=str,help=' Path to nscf save folder', required=True) + parser.add_argument('-elph','--elph_dir', type=str,help=' Path to elph_dir folder',required=True) + parser.add_argument('-y','--yambo_dir', default="", type=str,help=' Path to yambo executables') + args = parser.parse_args(args) + + nscf_dir = args.nscf_dir + elph_dir = args.elph_dir + yambo_dir = args.yambo_dir + + #call gkkp + gkkp(nscf_dir,elph_dir,yambo_dir) class YambopyCmd(Cmd): """ @@ -369,6 +396,7 @@ class YambopyCmd(Cmd): 'plotexcitons': PlotExcitons, 'addqp': AddQPCmd, 'mergeqp': MergeQPCmd, + 'gkkp': GkkpCmd, 'test': TestCmd} def __init__(self,*args): From 806b8f0b75c3091290b4ee3a8fc9aad6eb0cebdb Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 5 Oct 2020 12:59:19 +0200 Subject: [PATCH 163/497] scripts/yambopy should get its scripts in scripts/ not yambopy/recipes.py (added a reminder and implemented it only for gkkp) --- scripts/yambopy | 18 ++++++++++++++++-- 1 file changed, 16 insertions(+), 2 deletions(-) diff --git a/scripts/yambopy b/scripts/yambopy index 7914b3f6..8465cd1f 100755 --- a/scripts/yambopy +++ b/scripts/yambopy @@ -1,5 +1,8 @@ #!/usr/bin/env python3.7 +#TODO: use scripts contained in this directory instead of yambopy/recipes.py from yambopy import * +#TODO: separate initialize_SAVE into its own script and keep initialize_gkkp simply as gkkp +from scripts import gkkp import argparse import sys @@ -357,7 +360,7 @@ class AddQPCmd(Cmd): """ print(self.__doc__) -class YambopyGkkpCmd(Cmd): +class GkkpCmd(Cmd): """ Class to produce a SAVE folder including elph_gkkp databases @@ -382,8 +385,19 @@ class YambopyGkkpCmd(Cmd): elph_dir = args.elph_dir yambo_dir = args.yambo_dir + database = './' + scheduler = Scheduler.factory + + # Start IO + yf = YamboIO(out_name='YAMBOPY_GKKPsetup.log',out_path=database,print_to_shell=True) + yf.IO_start() + #call gkkp - gkkp(nscf_dir,elph_dir,yambo_dir) + initialize_SAVE(database,nscf_dir,yambo_dir,scheduler,yf) + initialize_gkkp(database,elph_dir,yambo_dir,scheduler,yf) + + # End IO + yf.IO_close() class YambopyCmd(Cmd): """ From 0de768fb9679577acf65e757cfddd177a81aa9df Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 5 Oct 2020 13:11:56 +0200 Subject: [PATCH 164/497] Updated authors list, version, contact information in setup.py --- scripts/gkkp.py | 2 +- setup.py | 13 +++++++------ 2 files changed, 8 insertions(+), 7 deletions(-) diff --git a/scripts/gkkp.py b/scripts/gkkp.py index adceb3bc..bd5c4bbc 100644 --- a/scripts/gkkp.py +++ b/scripts/gkkp.py @@ -83,7 +83,7 @@ def initialize_gkkp(database,elph_save,y_dir,scheduler): if not os.path.isfile('%s/SAVE/ndb.elph_gkkp'%database): out.msg('[ERROR] ndb.elph_gkkp databases not created. Check the logs.') -if __name__ == "__main__" +if __name__ == "__main__": parser = argparse.ArgumentParser(description='Generate SAVE folder including gkkp databases') parser.add_argument('-nscf','--nscf_dir', type=str,help=' Path to nscf save folder', required=True) parser.add_argument('-elph','--elph_dir', type=str,help=' Path to elph_dir folder',required=True) diff --git a/setup.py b/setup.py index 6a1e25a8..4091e263 100644 --- a/setup.py +++ b/setup.py @@ -12,7 +12,8 @@ 'qepy', 'materials', 'schedulerpy', - 'yamboparser'] + 'yamboparser', + 'scripts'] install_requires = [ "numpy", @@ -23,11 +24,11 @@ if __name__ == '__main__': setup(name='yambopy', - version='0.1', - description='Automatic workflows for Yambo.', - author='Henrique Miranda', - author_email='miranda.henrique@gmail.com', - requires=['numpy','matplotlib','netCDF4'], + version='1', + description='Pre-Postprocessing and automatic workflows for Yambo (and Quantum Espresso).', + author='Henrique Miranda, Alejandro Molina-Sánchez, Fulvio Paleari, Alexandre Morlet', + author_email='fulvio.paleari90@gmail.com', + requires=['numpy','scipy','matplotlib','netCDF4'], scripts=['scripts/yambopy'], packages=packages_yambopy, install_requires=install_requires, From 2bc514297c9db02c83ca3bfec28d14c6cd6e830b Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 5 Oct 2020 13:22:07 +0200 Subject: [PATCH 165/497] Added script to initialize SAVE folder --- scripts/yambopy | 33 +++++++++++++++++++++++++++++++-- 1 file changed, 31 insertions(+), 2 deletions(-) diff --git a/scripts/yambopy b/scripts/yambopy index 8465cd1f..1305efa9 100755 --- a/scripts/yambopy +++ b/scripts/yambopy @@ -1,8 +1,8 @@ #!/usr/bin/env python3.7 #TODO: use scripts contained in this directory instead of yambopy/recipes.py from yambopy import * -#TODO: separate initialize_SAVE into its own script and keep initialize_gkkp simply as gkkp -from scripts import gkkp +#TODO: gkkp and generate_save can be disentangled more (gkkp can separately call generate_save) +from scripts import gkkp, generate_save import argparse import sys @@ -398,6 +398,34 @@ class GkkpCmd(Cmd): # End IO yf.IO_close() + +class SaveCmd(Cmd): + """ + Class to produce a SAVE folder + + Arguments are: + -nscf, --nscf_dir -> Path to nscf save folder + -y, --yambo_dir -> Path to yambo executables + """ + def __init__(self,args): + #check for args + if len(args) < 1: + print((self.__doc__)) + exit(0) + + parser = argparse.ArgumentParser(description='Generate SAVE folder including gkkp databases') + parser.add_argument('-nscf','--nscf_dir', type=str,help=' Path to nscf save folder', required=True) + parser.add_argument('-y','--yambo_dir', default="", type=str,help=' Path to yambo executables') + args = parser.parse_args(args) + + nscf_dir = args.nscf_dir + yambo_dir = args.yambo_dir + + database = './' + scheduler = Scheduler.factory + + #call generate_save + SAVE(database,nscf_dir,yambo_dir,scheduler,yf) class YambopyCmd(Cmd): """ @@ -410,6 +438,7 @@ class YambopyCmd(Cmd): 'plotexcitons': PlotExcitons, 'addqp': AddQPCmd, 'mergeqp': MergeQPCmd, + 'save': SaveCmd, 'gkkp': GkkpCmd, 'test': TestCmd} From de1c3845e094d31023ed136dab845509f322e65b Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 5 Oct 2020 13:23:53 +0200 Subject: [PATCH 166/497] Minor change --- scripts/yambopy | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/scripts/yambopy b/scripts/yambopy index 1305efa9..5e6bf690 100755 --- a/scripts/yambopy +++ b/scripts/yambopy @@ -362,7 +362,7 @@ class AddQPCmd(Cmd): class GkkpCmd(Cmd): """ - Class to produce a SAVE folder including elph_gkkp databases + Produce a SAVE folder including elph_gkkp databases Arguments are: -nscf, --nscf_dir -> Path to nscf save folder @@ -401,7 +401,7 @@ class GkkpCmd(Cmd): class SaveCmd(Cmd): """ - Class to produce a SAVE folder + Produce a SAVE folder Arguments are: -nscf, --nscf_dir -> Path to nscf save folder From 74d65ac3d52a6e54da583c097fdab6e3d9f6159c Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 5 Oct 2020 13:24:57 +0200 Subject: [PATCH 167/497] Forgot to add generate_save to tracked files --- scripts/generate_save.py | 59 ++++++++++++++++++++++++++++++++++++++++ 1 file changed, 59 insertions(+) create mode 100644 scripts/generate_save.py diff --git a/scripts/generate_save.py b/scripts/generate_save.py new file mode 100644 index 00000000..db806da4 --- /dev/null +++ b/scripts/generate_save.py @@ -0,0 +1,59 @@ +import os +from yambopy import * +from schedulerpy import * +import argparse + +""" +Script to produce a yambo SAVE folder. +Usable to quickly initialize a standard yambo calculation. + +Inputs: + 1. --nscf_dir='path/to/nscf/save/folder' + 2. --yambo='path/to/yambo/executables' [OPTIONAL] + +NB: + The SAVE folder is created in the directory where the script is launched! + +""" + +def SAVE(database,qe_save,y_dir,scheduler): + """ + Generate SAVE folder from QE nscf calculation + """ + #check if the nscf cycle is present + if os.path.isdir(qe_save): + print('nscf calculation found!') + else: + print('nscf calculation not found!') + exit() + + p2y = "%s/p2y"%y_dir + yambo = "%s/yambo"%y_dir + + #check if the SAVE folder is present + if os.path.isdir('%s/SAVE'%database): + print('SAVE database found!') + if not os.path.isdir('%s/SAVE'%database): + print('preparing yambo database') + + p2y_run = scheduler() + p2y_run.add_command('mkdir -p %s'%database) + p2y_run.add_command('cd %s; %s > p2y.log ; cd -'%(qe_save,p2y)) + p2y_run.add_command('cd %s; %s > yambo.log ; cd -'%(qe_save,yambo)) + p2y_run.add_command('cd %s; mv SAVE %s ; cd -'%(qe_save,database)) + p2y_run.run() + +if __name__ == "__main__": + parser = argparse.ArgumentParser(description='Generate SAVE folder') + parser.add_argument('-nscf','--nscf_dir', type=str,help=' Path to nscf save folder', required=True) + parser.add_argument('-y','--yambo_dir', type=str, default="", help=' Path to yambo executables') + args = parser.parse_args() + + nscf_dir = args.nscf_dir + yambo_dir = args.yambo_dir + + database = './' + scheduler = Scheduler.factory + + SAVE(database,nscf_dir,yambo_dir,scheduler) + From 0a0f10b9a1140610b0bf2a95ac86eaa847dd4899 Mon Sep 17 00:00:00 2001 From: palful Date: Mon, 5 Oct 2020 14:15:33 +0200 Subject: [PATCH 168/497] Fixed bugs --- scripts/generate_save.py | 6 +++--- scripts/gkkp.py | 4 ++-- scripts/yambopy | 9 +++++---- 3 files changed, 10 insertions(+), 9 deletions(-) diff --git a/scripts/generate_save.py b/scripts/generate_save.py index db806da4..212bf5a1 100644 --- a/scripts/generate_save.py +++ b/scripts/generate_save.py @@ -16,7 +16,7 @@ """ -def SAVE(database,qe_save,y_dir,scheduler): +def generate_save(database,qe_save,y_dir,scheduler): """ Generate SAVE folder from QE nscf calculation """ @@ -40,7 +40,7 @@ def SAVE(database,qe_save,y_dir,scheduler): p2y_run.add_command('mkdir -p %s'%database) p2y_run.add_command('cd %s; %s > p2y.log ; cd -'%(qe_save,p2y)) p2y_run.add_command('cd %s; %s > yambo.log ; cd -'%(qe_save,yambo)) - p2y_run.add_command('cd %s; mv SAVE %s ; cd -'%(qe_save,database)) + p2y_run.add_command('mv %s/SAVE %s'%(qe_save,database)) p2y_run.run() if __name__ == "__main__": @@ -55,5 +55,5 @@ def SAVE(database,qe_save,y_dir,scheduler): database = './' scheduler = Scheduler.factory - SAVE(database,nscf_dir,yambo_dir,scheduler) + generate_save(database,nscf_dir,yambo_dir,scheduler) diff --git a/scripts/gkkp.py b/scripts/gkkp.py index bd5c4bbc..9c5935cf 100644 --- a/scripts/gkkp.py +++ b/scripts/gkkp.py @@ -17,7 +17,7 @@ """ -def initialize_SAVE(database,qe_save,y_dir,scheduler,out): +def generate_SAVE(database,qe_save,y_dir,scheduler,out): """ Generate SAVE folder from QE nscf calculation """ @@ -44,7 +44,7 @@ def initialize_SAVE(database,qe_save,y_dir,scheduler,out): p2y_run.add_command('cd %s; mv SAVE %s ; cd -'%(qe_save,database)) p2y_run.run() -def initialize_gkkp(database,elph_save,y_dir,scheduler): +def generate_gkkp(database,elph_save,y_dir,scheduler): """ Read gkkp from dfpt calculation """ diff --git a/scripts/yambopy b/scripts/yambopy index 5e6bf690..443c5cdc 100755 --- a/scripts/yambopy +++ b/scripts/yambopy @@ -2,7 +2,8 @@ #TODO: use scripts contained in this directory instead of yambopy/recipes.py from yambopy import * #TODO: gkkp and generate_save can be disentangled more (gkkp can separately call generate_save) -from scripts import gkkp, generate_save +from scripts import generate_save +from scripts import gkkp import argparse import sys @@ -393,8 +394,8 @@ class GkkpCmd(Cmd): yf.IO_start() #call gkkp - initialize_SAVE(database,nscf_dir,yambo_dir,scheduler,yf) - initialize_gkkp(database,elph_dir,yambo_dir,scheduler,yf) + gkkp.generate_SAVE(database,nscf_dir,yambo_dir,scheduler,yf) + gkkp.generate_gkkp(database,elph_dir,yambo_dir,scheduler,yf) # End IO yf.IO_close() @@ -425,7 +426,7 @@ class SaveCmd(Cmd): scheduler = Scheduler.factory #call generate_save - SAVE(database,nscf_dir,yambo_dir,scheduler,yf) + generate_save.generate_save(database,nscf_dir,yambo_dir,scheduler) class YambopyCmd(Cmd): """ From ffc008fe0015af45d19e78f5ee0452bbab9d0535 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 5 Oct 2020 14:25:13 +0200 Subject: [PATCH 169/497] Removed redundant code between save and gkkp scripts --- scripts/gkkp.py | 55 +++++++++++-------------------------------------- scripts/yambopy | 15 +++----------- 2 files changed, 15 insertions(+), 55 deletions(-) diff --git a/scripts/gkkp.py b/scripts/gkkp.py index 9c5935cf..71b8abb8 100644 --- a/scripts/gkkp.py +++ b/scripts/gkkp.py @@ -1,5 +1,6 @@ import os from yambopy import * +from scripts import generate_save from schedulerpy import * import argparse @@ -8,7 +9,7 @@ Usable to quickly initialize a yambo_ph (equilibrium) calculation. Inputs: - 1. --nscf_dir='path/to/nscf/save/folder' + 1. --nscf_dir='path/to/nscf/save/folder' [OPTIONAL] 2. --elph_dir='path/to/dfpt/elph_dir/folder' 3. --yambo='path/to/yambo/executables' [OPTIONAL] @@ -17,47 +18,23 @@ """ -def generate_SAVE(database,qe_save,y_dir,scheduler,out): - """ - Generate SAVE folder from QE nscf calculation - """ - #check if the nscf cycle is present - if os.path.isdir(qe_save): - out.msg('nscf calculation found!') - else: - out.msg('nscf calculation not found!') - exit() - - p2y = "%s/p2y"%y_dir - yambo = "%s/yambo"%y_dir - - #check if the SAVE folder is present - if os.path.isdir('%s/SAVE'%database): - out.msg('SAVE database found!') - if not os.path.isdir('%s/SAVE'%database): - out.msg('preparing yambo database') - - p2y_run = scheduler() - p2y_run.add_command('mkdir -p %s'%database) - p2y_run.add_command('cd %s; %s > p2y.log ; cd -'%(qe_save,p2y)) - p2y_run.add_command('cd %s; %s > yambo.log ; cd -'%(qe_save,yambo)) - p2y_run.add_command('cd %s; mv SAVE %s ; cd -'%(qe_save,database)) - p2y_run.run() - -def generate_gkkp(database,elph_save,y_dir,scheduler): +def generate_gkkp(database,qe_save,elph_save,y_dir,scheduler): """ Read gkkp from dfpt calculation """ + # Generate SAVE folder if nscf_path is given + if qe_save != "": generate_save.generate_save(database,qe_save,y_dir,scheduler) + #check if gkkp databases are already present if os.path.isfile('%s/SAVE/ndb.elph_gkkp'%database) or os.path.isfile('%s/SAVE/ndb.elph_gkkp_expanded'%database): - out.msg('gkkp found!') + print('gkkp found!') else: #check if the elph_dir folder is present if not os.path.isfile('%s/s.dbph_000001'): - out.msg('problem with dbph databases at %s'%elph_dir) + print('problem with dbph databases at %s'%elph_dir) exit() else: - out.msg('reading gkkp') + print('reading gkkp') yambo_ph = "%s/yambo_ph"%y_dir ypp_ph = "%s/ypp_ph"%y_dir @@ -81,11 +58,11 @@ def generate_gkkp(database,elph_save,y_dir,scheduler): yppph_run.add_command('cd %s ; %s -F %s; cd -'%(database,ypp_ph,filnm2)) yppph_run.run() if not os.path.isfile('%s/SAVE/ndb.elph_gkkp'%database): - out.msg('[ERROR] ndb.elph_gkkp databases not created. Check the logs.') + print('[ERROR] ndb.elph_gkkp databases not created. Check the logs.') if __name__ == "__main__": parser = argparse.ArgumentParser(description='Generate SAVE folder including gkkp databases') - parser.add_argument('-nscf','--nscf_dir', type=str,help=' Path to nscf save folder', required=True) + parser.add_argument('-nscf','--nscf_dir', type=str, default="", help=' Path to nscf save folder') parser.add_argument('-elph','--elph_dir', type=str,help=' Path to elph_dir folder',required=True) parser.add_argument('-y','--yambo_dir', type=str, default="", help=' Path to yambo executables') args = parser.parse_args() @@ -97,12 +74,4 @@ def generate_gkkp(database,elph_save,y_dir,scheduler): database = './' scheduler = Scheduler.factory - # Start IO - yf = YamboIO(out_name='YAMBOPY_GKKPsetup.log',out_path=database,print_to_shell=True) - yf.IO_start() - - initialize_SAVE(database,nscf_dir,yambo_dir,scheduler,yf) - initialize_gkkp(database,elph_dir,yambo_dir,scheduler,yf) - - # End IO - yf.IO_close() + generate_gkkp(database,nscf_dir,elph_dir,yambo_dir,scheduler) diff --git a/scripts/yambopy b/scripts/yambopy index 443c5cdc..4da11c71 100755 --- a/scripts/yambopy +++ b/scripts/yambopy @@ -1,7 +1,6 @@ #!/usr/bin/env python3.7 #TODO: use scripts contained in this directory instead of yambopy/recipes.py from yambopy import * -#TODO: gkkp and generate_save can be disentangled more (gkkp can separately call generate_save) from scripts import generate_save from scripts import gkkp import argparse @@ -366,7 +365,7 @@ class GkkpCmd(Cmd): Produce a SAVE folder including elph_gkkp databases Arguments are: - -nscf, --nscf_dir -> Path to nscf save folder + -nscf, --nscf_dir -> Path to nscf save folder -elph, --elph_dir -> Path to elph_dir folder -y, --yambo_dir -> Path to yambo executables """ @@ -377,7 +376,7 @@ class GkkpCmd(Cmd): exit(0) parser = argparse.ArgumentParser(description='Generate SAVE folder including gkkp databases') - parser.add_argument('-nscf','--nscf_dir', type=str,help=' Path to nscf save folder', required=True) + parser.add_argument('-nscf','--nscf_dir', type=str, default="", help=' Path to nscf save folder') parser.add_argument('-elph','--elph_dir', type=str,help=' Path to elph_dir folder',required=True) parser.add_argument('-y','--yambo_dir', default="", type=str,help=' Path to yambo executables') args = parser.parse_args(args) @@ -389,16 +388,8 @@ class GkkpCmd(Cmd): database = './' scheduler = Scheduler.factory - # Start IO - yf = YamboIO(out_name='YAMBOPY_GKKPsetup.log',out_path=database,print_to_shell=True) - yf.IO_start() - #call gkkp - gkkp.generate_SAVE(database,nscf_dir,yambo_dir,scheduler,yf) - gkkp.generate_gkkp(database,elph_dir,yambo_dir,scheduler,yf) - - # End IO - yf.IO_close() + gkkp.generate_gkkp(database,nscf_dir,elph_dir,yambo_dir,scheduler) class SaveCmd(Cmd): """ From 9b144f93986f73ea201d97f2bfa7e10702e3dfcf Mon Sep 17 00:00:00 2001 From: palful Date: Mon, 5 Oct 2020 14:58:30 +0200 Subject: [PATCH 170/497] Fixed bugs. Implementation of gkkp generation script complete. --- scripts/gkkp.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/scripts/gkkp.py b/scripts/gkkp.py index 71b8abb8..a5764293 100644 --- a/scripts/gkkp.py +++ b/scripts/gkkp.py @@ -30,8 +30,8 @@ def generate_gkkp(database,qe_save,elph_save,y_dir,scheduler): print('gkkp found!') else: #check if the elph_dir folder is present - if not os.path.isfile('%s/s.dbph_000001'): - print('problem with dbph databases at %s'%elph_dir) + if not os.path.isfile('%s/s.dbph_000001'%elph_save): + print('problem with dbph databases at %s'%elph_save) exit() else: print('reading gkkp') @@ -49,11 +49,11 @@ def generate_gkkp(database,qe_save,elph_save,y_dir,scheduler): yamboph_run.add_command('cd %s ; %s -F %s -J ./elph_dir ; cd -'%(database,yambo_ph,filnm1)) yamboph_run.run() - yph = YamboIn.from_runlevel('-gkkp',executable=ypp_ph,filename=filnmph,folder=database) + yph = YamboIn.from_runlevel('-gkkp',executable=ypp_ph,filename=filnm2,folder=database) #yph.arguments.append('GkkpExpand') yph['DBsPATH'] = "./elph_dir" yph.write('%s/%s'%(database,filnm2)) - yppph_run = self.scheduler() + yppph_run = scheduler() yppph_run.add_command('cd %s ; %s -F %s; cd -'%(database,ypp_ph,filnm2)) yppph_run.run() From 43daf0e2a45f36949c7db5ac359486670ee824b5 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Tue, 6 Oct 2020 15:57:39 +0200 Subject: [PATCH 171/497] qepy/supercell class now compatible with python3. New feature: displace atoms also along gamma modes (not just finite q modes). Supercell and displacement tutorial added in tutorials/supercell --- qepy/supercell.py | 186 ++++++++++++++-------- tutorial/supercell/Q.modes | 65 ++++++++ tutorial/supercell/clean.sh | 1 + tutorial/supercell/generate_supercells.py | 128 +++++++++++++++ tutorial/supercell/uc.scf | 33 ++++ yambopy/dbs/elphondb.py | 2 +- 6 files changed, 348 insertions(+), 67 deletions(-) create mode 100644 tutorial/supercell/Q.modes create mode 100644 tutorial/supercell/clean.sh create mode 100644 tutorial/supercell/generate_supercells.py create mode 100644 tutorial/supercell/uc.scf diff --git a/qepy/supercell.py b/qepy/supercell.py index e388b229..3281526b 100644 --- a/qepy/supercell.py +++ b/qepy/supercell.py @@ -34,8 +34,9 @@ def read_frequencies(modes_file,units='Tera'): if line.strip()[0:4]=='freq': w=re.findall(r"[-+]?\d*\.\d+|d+", line) Omega.append(w) - if units=='Tera': Omega= np.array(map(float, np.array(Omega)[:,0])) - else: Omega= np.array(map(float, np.array(Omega)[:,1])) + Omega = np.float_(Omega) + if units=='Tera': Omega= Omega[:,0] + else: Omega= Omega[:,1] return Omega def read_eig(modes_file,basis): @@ -52,21 +53,37 @@ def read_eig(modes_file,basis): ## Start of the proper supercell class class Supercell(): - """A class to generate custom supercells from a quantum espresso input file + """ + A class to generate custom supercells from a quantum espresso input file. + The supercell may be "non-diagonal" according to [Lloyd-Williams and Monserrat, Phys. Rev. B 92, 184301, 2015]. + The atoms in the supercell may also be displaced along phonon modes if provided. + + Input arguments: + + - qe_input: a PwIn() instance of an input file in the unit cell (uc) + - Optional: QE-DFPT phonon modes output + + How it works: + + - Call self.d_sup(R) to build diagonal supercell + -- R is a list of repetitions of the uc in the cartesian directions + - Call self.nd_sup(Q) to build nondiagonal supercell + -- Q contains the fractional coordinates of the q-point to be folded at Gamma in a nondiagonal supercell like [[m1,m2,m3],[n1,n2,n3]] + - Call self.displace(modes_file,new_atoms,Temp=0.1) to displace supercell + -- modes_file is a QE-DFPT phonon-mode output + -- Temp is the width of the displacements in bohr + -- new_atoms is the output of (n)d_sup + + Sample input script found at: + tutorials/supercell + + NOTA BENE: + The Q-vector to be folded must be given in CRYSTAL COORDINATES. If computing its related phonons, + remember that the output of quantum espresso uses CARTESIAN COORDINATES """ def __init__(self,qe_input): - """ - qe_input: a PwIn() instance of an input file in the unit cell (uc) - Call self.d_sup(R) to build diagonal supercell - R is a list of repetitions of the uc in the cartesian directions - Call self.nd_sup(Q) to build nondiagonal supercell - Q contains the fractional coordinates of the q-point to be folded at Gamma in a nondiagonal supercell like [[m1,m2,m3],[n1,n2,n3]] - Call self.displace(modes_file,new_atoms,Temp=0.1) to displace supercell - modes_file is a QE-DFPT phonon-mode output - Temp is the width of the displacements in bohr (for now; in the future it will be the harmonic displacements at a certain temperature) - new_atoms is the output of (n)d_sup - """ + self.qe_input = qe_input self.latvec = np.array(qe_input.cell_parameters) self.basis = int(qe_input.system['nat']) @@ -75,47 +92,72 @@ def __init__(self,qe_input): self.atypes = qe_input.atypes self.aunits = qe_input.atomic_pos_type -######################################### -#[START] Displacement-related functions # -######################################### + """ + [START] Displacement-related functions + """ def displace(self,modes_file,new_atoms,Temp=0.1,use_temp='no',write=True): - #Case of displaced supercell + """ + Case of displaced supercell + """ + #Check if we are displacing the unit cell (i.e., gamma modes) + GAMMA = False + try: self.Q + except AttributeError: GAMMA = True + print('Applying displacements according to phonon modes...') self.use_temp = use_temp self.initialize_phonons(modes_file,self.atypes,Temp) - phases = self.getPhases() - expand_eigs = np.array([phases[i]*self.eigs for i in range(self.sup_size)]) - self.print_expanded_eigs(expand_eigs,modes_file) #Print expanded eigs - #Take real part - for cell in range(self.sup_size): expand_eigs[cell]= self.take_real(expand_eigs[cell]) + + if GAMMA: #No phases and take only optical modes + phases = np.ones(self.sup_size) + expand_eigs = np.array([phases[i]*self.eigs for i in range(self.sup_size)]) + self.print_expanded_eigs(expand_eigs,modes_file,GAMMA=GAMMA) + else: + phases = self.getPhases() + expand_eigs = np.array([phases[i]*self.eigs for i in range(self.sup_size)]) + self.print_expanded_eigs(expand_eigs,modes_file,GAMMA=GAMMA) #Print expanded eigs + #Take real part + for cell in range(self.sup_size): expand_eigs[cell]= self.take_real(expand_eigs[cell]) + disps = expand_eigs.real.astype(float) #Force same gauge choice #for cell in range(self.sup_size): disps[cell]= self.force_gauge(disps[cell]) #Transform eigenmodes in displacements #disps[cell][mode][basis][direction] - disps = np.array([self.osc_length(disp_slice) for disp_slice in disps]) + disps = np.array([self.osc_length(disp_slice,GAMMA=GAMMA) for disp_slice in disps]) #disps[mode][cell][basis][direction] - self.disps = disps.swapaxes(0,1) + self.disps = disps.swapaxes(0,1) + if GAMMA: self.disps = self.disps[3:] if write: #A list of PwIn() objects (one for each phonon mode) that can be printed, written to file, etc. if 'Q' in globals(): mode='nd' else: mode='diagonal' self.modes_qe = [self.write(new_atoms,mode,phonon=disps_slice) for disps_slice in self.disps] - def print_expanded_eigs(self,exp_eigs,modes_file): - #Print expanded modes in QE-style, to compare and for reference - q = np.array([float(self.Q[0,i])/float(self.Q[1,i]) for i in range(3)]) - ncells = int(np.max(np.array(self.Q[1]))) + def print_expanded_eigs(self,exp_eigs,modes_file,GAMMA=False): + """ + Print expanded modes in QE-style, to compare and for reference + """ + if GAMMA: + q = np.array([0.,0.,0.]) + ncells = 1 + mode_start = 3 + else: + q = np.array([float(self.Q[0,i])/float(self.Q[1,i]) for i in range(3)]) + ncells = int(np.max(np.array(self.Q[1]))) + mode_start = 0 + sc_basis = self.basis*ncells freq_THz,freq_cmm1=read_frequencies(modes_file,units='Tera'),read_frequencies(modes_file,units='cmm1') exp_eigs = exp_eigs.swapaxes(0,1) #[mode][cell][basis][direction] - filename = self.qe_input.control['prefix'][1:-1]+"_s.modes_expanded" + if GAMMA: filename = self.qe_input.control['prefix'][1:-1]+"_s.modes_GAMMA" + else: filename = self.qe_input.control['prefix'][1:-1]+"_s.modes_expanded" exp_eigs_file = open(filename,"w") exp_eigs_file.write(" diagonalizing the dynamical matrix ...\n") exp_eigs_file.write("\n") exp_eigs_file.write(" q = %2.5f %2.5f %2.5f\n"%(q[0],q[1],q[2])) exp_eigs_file.write(" **************************************************************************\n") - for m in range(3*self.basis): + for m in range(mode_start,3*self.basis): exp_eigs_file.write(" freq ( %d) = %2.6f [THz] = %2.6f [cm-1]\n" \ %(m+1,freq_THz[m],freq_cmm1[m])) for c in range(ncells): @@ -136,7 +178,7 @@ def initialize_phonons(self,modes_file,atypes,Temp): #Temperature/displacement self.Temp = Temp #Atomic masses (in u) - self.m_at = np.array([float(atypes.values()[atypes.keys().index(self.atoms[i][0])][0]) for i in range(self.basis)]) + self.m_at = np.array( [ float( atypes.get( self.atoms[i][0] )[0] ) for i in range(self.basis) ] ) def getPhases(self): q = np.array([float(self.Q[0,i])/float(self.Q[1,i]) for i in range(3)]) @@ -154,7 +196,8 @@ def take_real(self,eig): return eig def force_gauge(self,eig): - """ for each normal mode, the first nonzero element is set to be positive + """ + for each normal mode, the first nonzero element is set to be positive """ modes=3*self.basis for i in range(modes): @@ -164,10 +207,11 @@ def force_gauge(self,eig): eig[i]=-eig[i] return eig - def osc_length(self,eig): - """Oscillator lengths per mode (in ANGSTROM) - NB: For now, I can only set ARBITRARY displacements. - NB2: Eigenmodes from quantum espresso are ALREADY weighted by atomic masses + def osc_length(self,eig,GAMMA=False): + """ + Oscillator lengths per mode (in ANGSTROM) + NB: Only ARBITRARY displacements can be set. + NB2: Eigenmodes from quantum espresso are ALREADY weighted by atomic masses """ RESCALE = b2a*self.Temp #Arbitrary displacement temperature = 0.*self.Temp #Harmonic displacement (permanently set to zero for now) @@ -175,35 +219,39 @@ def osc_length(self,eig): displacements=[] lengths_per_mode=[] for nu,eig_slice in enumerate(eig): - l=sqrt(hbar/(2.*cMp*self.Omega[nu])) + + if GAMMA and ( nu==0 or nu==1 or nu==2): l=0. + else: l=sqrt(hbar/(2.*cMp*self.Omega[nu])) + if temperature==0.: sigma2=l*l else: sigma2=l*l*(2./(np.exp(hbar*self.Omega[nu]/(kb*temperature))-1.)+1) - # + if self.use_temp=='no': displacements.append(RESCALE*eig_slice) #Each mode (i.e. atomic displacement directions) is multiplied by the corresponding length else: displacements.append(np.sqrt(sigma2)*eig_slice) #Displacement by harmonic sigma #List of average "realistic" atomic displacements (not weighted by atomic mass) lengths_per_mode.append(np.sqrt(sigma2)) displacements = np.array(displacements) lengths_per_mode = np.array(lengths_per_mode) - """ - mass_ratio = np.array([sqrt(Mp/mass) for mass in self.m_at]) - for d,i in product(range(len(displacements)),range(self.basis)): displacements[d,i,:] *= mass_ratio[i] #Weigh the displ. with the different masses - """ - #displacements[mode in order of ascending frequency][basis] - return displacements + #mass_ratio = np.array([sqrt(Mp/mass) for mass in self.m_at]) + #for d,i in product(range(len(displacements)),range(self.basis)): displacements[d,i,:] *= mass_ratio[i] #Weigh the displ. with the different masses + + return displacements #displacements[mode in order of ascending frequency][basis] -####################################### -#[END] Displacement-related functions # -####################################### + """ + [END] Displacement-related functions + """ + def lattice_constants(self,vec): return [np.linalg.norm(vec[0]),np.linalg.norm(vec[1]),np.linalg.norm(vec[2])] def d_sup(self,R,write=True): - #Case of diagonal supercell + """ + Case of diagonal supercell + """ self.R = R - self.sup_size = R[0]*R[1]*R[2] + self.sup_size = int(R[0]*R[1]*R[2]) self.new_latvec = np.array([self.latvec[i]*R[i] for i in range(3)]) - self.sup_size = self.R[0]*self.R[1]*self.R[2] + self.sup_size = int(self.R[0]*self.R[1]*self.R[2]) new_atoms = self.build_supercell() if write: #PwIn() object that can be printed, written to file, etc. @@ -211,14 +259,16 @@ def d_sup(self,R,write=True): return new_atoms def nd_sup(self,Q,write=True): - #Case of nondiagonal supercell + """ + Case of nondiagonal supercell + """ self.Q = np.array(Q) print('Nondiagonal supercell') if (self.uc_kpts % self.Q[1] != 0).any(): print('ERROR: You must set a unit cell k-point mesh where%s Nx,Ny,Nz are multiples of %d,%d,%d, respectively.'%('\n',self.Q[1,0],self.Q[1,1],self.Q[1,2])) exit() self.R, self.new_latvec = self.find_nondiagonal() - self.sup_size = self.R[0]*self.R[1]*self.R[2] + self.sup_size = int(self.R[0]*self.R[1]*self.R[2]) new_atoms = self.build_supercell() if write: self.qe_nd = self.write(new_atoms,mode='nd') @@ -231,25 +281,26 @@ def build_supercell(self): if self.aunits!='angstrom': atoms = red_car(atoms,latvec) else: latvec = b2a*latvec #new_atoms[cell][basis][direction] - new_atoms = np.array([atoms for n in range(int(self.sup_size))]) # Another problem with integers (Alejandro) + new_atoms = np.array([atoms for n in range(self.sup_size)]) T = [] - for nz,ny,nx in product(range(int(R[2])),range(int(R[1])),range(int(R[0])) ): # Another problem with integers (Alejandro) - cell=int(nx+ny*R[0]+nz*R[0]*R[1]) # is an integer?? (Alejandro) + for nz,ny,nx in product(range(int(R[2])),range(int(R[1])),range(int(R[0])) ): + cell=int(nx+ny*R[0]+nz*R[0]*R[1]) translation = nx*latvec[0] +ny*latvec[1] +nz*latvec[2] for b in range(self.basis): - new_atoms[cell,b]=new_atoms[cell,b] + translation # I don't understand what is doing this. is OK? (Alejandro) + new_atoms[cell,b]=new_atoms[cell,b] + translation T.append(translation) T = np.array(T) #Positions of the repeated unit cells if self.aunits!='angstrom': self.T=car_red(T,self.latvec) else: self.T=T #new_atoms[super_basis][directions]$ - new_atoms=new_atoms.reshape(int(self.basis*self.sup_size),3) # Another problem with integers (Alejandro) + new_atoms=new_atoms.reshape(self.basis*self.sup_size,3) if self.aunits!='angstrom': new_atoms = car_red(new_atoms,self.new_latvec) return new_atoms def find_integers(self,nums,g23,g12,g31,g123): - """Compute integers for off-diagonal supercell matrix elements - Called by find_nondiagonal() + """ + Compute integers for off-diagonal supercell matrix elements + Called by find_nondiagonal() """ if nums[1]==0: p=0 else: @@ -263,7 +314,7 @@ def find_integers(self,nums,g23,g12,g31,g123): if nums[0]==0: q,r=[0,1] #[POSSIBLE BUG for certain q-vectors] These conditions must be checked carefully else: #Compute q - g12_r = int(g12/g123) # I have set all as integers but we should check this is correct! (Alejandro) + g12_r = int(g12/g123) g23_r = int(g23/g123) g31_r = int(g31/g123) if g12_r == 1: q = 0 @@ -284,7 +335,8 @@ def find_integers(self,nums,g23,g12,g31,g123): return p,q,r def find_nondiagonal(self): - """Nondiagonal supercell, based on [Phys. Rev. B 92, 184301] + """ + Nondiagonal supercell, based on [Phys. Rev. B 92, 184301] """ Q = self.Q #Take care of components already at Gamma @@ -313,7 +365,8 @@ def find_nondiagonal(self): return R, new_latvec def reciprocal(self,mode): - """Function to compute reciprocal lattice + """ + Function to compute reciprocal lattice """ #Unit cell repvec = rec_lat(self.latvec) @@ -326,12 +379,13 @@ def reciprocal(self,mode): self.new_repvec = np.einsum('ij,jx->ix',self.S_inv_T,self.repvec) def atoms_input(self, new_atoms): - """ Put the atomic element labels in the right order + """ + Put the atomic element labels in the right order """ positions_input = new_atoms.tolist() - elements_input = [[self.qe_input.atoms[i][0] for i in range(int(self.basis))] for j in range(int(self.sup_size))] # Another problem with integers (Alejandro) + elements_input = [[self.qe_input.atoms[i][0] for i in range(int(self.basis))] for j in range(self.sup_size)] elements_input = [ item for sublist in elements_input for item in sublist ] - atoms_input = [[elements_input[i], positions_input[i]] for i in range(int(self.sup_size*self.basis))] # Another problem with integers (Alejandro) + atoms_input = [[elements_input[i], positions_input[i]] for i in range(self.sup_size*self.basis)] return atoms_input def posint(self,value): diff --git a/tutorial/supercell/Q.modes b/tutorial/supercell/Q.modes new file mode 100644 index 00000000..5be1eb6a --- /dev/null +++ b/tutorial/supercell/Q.modes @@ -0,0 +1,65 @@ + diagonalizing the dynamical matrix ... + + q = 0.3333 0.0000 0.0000 + ************************************************************************** + freq ( 1) = 5.194139 [THz] = 173.257815 [cm-1] + ( 0.000000 -0.000000 -0.000000 -0.000000 -0.274372 -0.475224 ) + ( -0.000000 0.000000 -0.000000 -0.000000 -0.445962 0.000001 ) + ( -0.000000 -0.000000 -0.000000 -0.000000 -0.222981 -0.386214 ) + ( 0.000000 0.000000 -0.000000 0.000000 -0.548742 0.000000 ) + freq ( 2) = 5.366206 [THz] = 178.997375 [cm-1] + ( 0.000000 0.000000 0.000000 0.000000 0.270396 0.468337 ) + ( 0.000000 -0.000000 0.000000 -0.000000 0.455573 -0.000001 ) + ( -0.000000 -0.000000 0.000000 -0.000000 -0.227786 -0.394538 ) + ( -0.000000 0.000000 -0.000000 -0.000000 -0.540790 0.000000 ) + freq ( 3) = 15.644119 [THz] = 521.831627 [cm-1] + ( 0.066935 -0.018653 -0.131390 -0.471492 0.000000 0.000000 ) + ( -0.020765 0.080707 -0.482929 -0.124252 0.000000 0.000000 ) + ( 0.080277 -0.022371 -0.133860 -0.480355 0.000000 0.000000 ) + ( -0.017314 0.067294 -0.474019 -0.121959 0.000000 0.000000 ) + freq ( 4) = 15.736605 [THz] = 524.916630 [cm-1] + ( 0.043062 -0.051728 -0.376199 -0.313174 0.000000 0.000000 ) + ( 0.030526 0.082863 -0.467359 0.172173 -0.000000 -0.000000 ) + ( -0.056498 0.067868 0.382786 0.318658 0.000000 -0.000000 ) + ( -0.023267 -0.063157 0.459316 -0.169210 -0.000000 0.000000 ) + freq ( 5) = 21.162891 [THz] = 705.918042 [cm-1] + ( -0.000000 0.000000 -0.000000 -0.000000 -0.187873 -0.325405 ) + ( 0.000000 0.000000 0.000000 -0.000000 0.599012 -0.000000 ) + ( 0.000000 0.000000 -0.000000 0.000000 0.299506 0.518760 ) + ( 0.000000 -0.000000 -0.000000 -0.000000 -0.375745 0.000000 ) + freq ( 6) = 22.359106 [THz] = 745.819480 [cm-1] + ( -0.000000 -0.000000 0.000000 0.000000 0.192728 0.333814 ) + ( -0.000000 -0.000000 0.000000 0.000000 -0.592810 0.000000 ) + ( 0.000000 0.000000 -0.000000 0.000000 0.296405 0.513389 ) + ( 0.000000 -0.000000 -0.000000 -0.000000 -0.385455 0.000000 ) + freq ( 7) = 22.536622 [THz] = 751.740780 [cm-1] + ( 0.325391 0.382536 -0.074719 0.063557 0.000000 0.000000 ) + ( 0.466886 -0.085564 -0.020443 -0.111547 -0.000000 0.000000 ) + ( -0.307544 -0.361553 0.086381 -0.073478 0.000000 0.000000 ) + ( -0.493981 0.090530 0.017683 0.096487 -0.000000 0.000000 ) + freq ( 8) = 22.563328 [THz] = 752.631613 [cm-1] + ( -0.344835 -0.374168 0.070695 -0.065152 -0.000000 -0.000000 ) + ( -0.455911 0.102441 0.025468 0.113347 0.000000 -0.000000 ) + ( -0.316672 -0.343609 0.085427 -0.078730 0.000000 0.000000 ) + ( -0.496456 0.111552 0.021076 0.093799 -0.000000 0.000000 ) + freq ( 9) = 38.561738 [THz] = 1286.281136 [cm-1] + ( -0.010656 -0.036810 -0.415364 0.120246 0.000000 -0.000000 ) + ( -0.183258 -0.045198 0.125782 -0.509998 0.000000 0.000000 ) + ( 0.052487 0.181305 0.504562 -0.146070 -0.000000 0.000000 ) + ( 0.037206 0.009176 -0.103545 0.419839 0.000000 0.000000 ) + freq ( 10) = 38.585269 [THz] = 1287.066044 [cm-1] + ( 0.040206 -0.016239 -0.162093 -0.401320 0.000000 0.000000 ) + ( 0.025760 -0.183144 0.520785 0.073250 -0.000000 0.000000 ) + ( 0.171487 -0.069264 -0.196958 -0.487637 0.000000 0.000000 ) + ( 0.006039 -0.042939 0.428600 0.060282 -0.000000 0.000000 ) + freq ( 11) = 42.949797 [THz] = 1432.651008 [cm-1] + ( -0.077537 -0.416079 0.005050 -0.000941 0.000000 -0.000000 ) + ( 0.512190 0.180812 0.053478 -0.151489 -0.000000 0.000000 ) + ( -0.099507 -0.533975 0.157933 -0.029431 -0.000000 0.000000 ) + ( 0.399103 0.140890 0.001710 -0.004844 0.000000 0.000000 ) + freq ( 12) = 44.247610 [THz] = 1475.941385 [cm-1] + ( -0.162992 -0.382425 0.008405 -0.003582 0.000000 0.000000 ) + ( 0.545506 0.066168 0.019095 -0.157424 -0.000000 0.000000 ) + ( 0.215450 0.505506 -0.145881 0.062175 0.000000 -0.000000 ) + ( -0.412685 -0.050057 -0.001100 0.009070 0.000000 0.000000 ) + ************************************************************************** diff --git a/tutorial/supercell/clean.sh b/tutorial/supercell/clean.sh new file mode 100644 index 00000000..8d2283f9 --- /dev/null +++ b/tutorial/supercell/clean.sh @@ -0,0 +1 @@ +rm -f sc_diagonal_hbn_s.scf sc_nondiagonal_hbn_s.scf sc_displaced_hbn_s* hbn_s.modes_* uc_GAMMA_displaced_hbn_s* diff --git a/tutorial/supercell/generate_supercells.py b/tutorial/supercell/generate_supercells.py new file mode 100644 index 00000000..2c60adde --- /dev/null +++ b/tutorial/supercell/generate_supercells.py @@ -0,0 +1,128 @@ +from qepy import * +#from yambopy.lattice import * +import sys +import argparse +""" +In this example we construct supercells (sc) of bulk hBN. +Starting from a unit cell (uc) input that is read from file, we build: + +- diagonal supercell +- non-diagonal supercell folding a specific q-point Q +- displaced non-diagonal supercells along phonon eigenmodes at Q (read from file) +""" + +def generate_diagonal_supercell(uc,R): + """ + First case: diagonal supercell of size R + """ + qe = PwIn.from_file(uc) #read the uc input + + sc = Supercell(qe) # initialize class + sc.d_sup(R) # Generate supercell as PwIn object called 'qe_d' + + #name of output file + suffix = ''.join(sc.qe_d.control['calculation'].split('\'')) + prefix = ''.join(sc.qe_d.control['prefix'].split('\'')) + + #write supercell to file + sc.qe_d.write('sc_diagonal_%s.%s'%(prefix,suffix)) + + print('Diagonal supercell written to file.') + +def generate_nondiagonal_supercell(uc,Q,kpoints=None): + """ + Second case: nondiagonal supercell folding point Q + """ + qe = PwIn.from_file(uc) #read the uc input + if kpoints is not None: qe.kpoints = kpoints #Optional: manually change the original kpt mesh to ensure consistency + + sc = Supercell(qe) # initialize class + sc.nd_sup(Q) # Generate supercell as PwIn object called 'qe_nd' + + #name of output file + suffix = ''.join(sc.qe_nd.control['calculation'].split('\'')) + prefix = ''.join(sc.qe_nd.control['prefix'].split('\'')) + + #write supercell to file + sc.qe_nd.write('sc_nondiagonal_%s.%s'%(prefix,suffix)) + + print('Nondiagonal supercell written to file.') + +def generate_displaced_supercells(uc,Q,eivs,kpoints=None): + """ + Third case: displaced supercells along phonon modes at Q + """ + qe = PwIn.from_file(uc) #read the uc input + if kpoints is not None: qe.kpoints = kpoints #Optional: manually change the original kpt mesh to ensure consistency + + sc = Supercell(qe) # initialize class + nd_atom_positions = sc.nd_sup(Q) # Generate supercell as PwIn object called 'qe_nd' getting new atomic positions + + # Displace atoms. + # Intensity is Temp (in bohr) + # Sign and direction (standing wave at Q) given by modes_file + sc.displace(eivs,nd_atom_positions,Temp=0.1) # Generate list of displaced supercells as PwIn objects called 'modes_qe' + N_modes = len(sc.modes_qe) + + #name of output file + suffix = ''.join(sc.qe_nd.control['calculation'].split('\'')) + prefix = ''.join(sc.qe_nd.control['prefix'].split('\'')) + + #write supercells to file for each mode + for mode in range(N_modes): sc.modes_qe[mode].write('sc_displaced_%s_mode%d.%s'%(prefix,mode+1,suffix)) + + print('Displaced supercells written to file.') + +def generate_displaced_unitcell(uc,eivs): + """ + Fourth case: displaced cell at Q=0 + """ + qe = PwIn.from_file(uc) #read the uc input + + sc = Supercell(qe) # initialize class + atom_positions = sc.d_sup([1,1,1]) # Generate "supercell" with size 1 as PwIn object called 'qe_d' getting atomic positions + + # Displace atoms. + # Intensity is Temp (in bohr) + # Sign and direction (standing wave at Q) given by modes_file + sc.displace(eivs,atom_positions,Temp=0.1) # Generate list of displaced supercells as PwIn objects called 'modes_qe' + N_modes = len(sc.modes_qe) + + #name of output file + suffix = ''.join(sc.qe_d.control['calculation'].split('\'')) + prefix = ''.join(sc.qe_d.control['prefix'].split('\'')) + + #write supercells to file for each mode + for mode in range(N_modes): sc.modes_qe[mode].write('uc_GAMMA_displaced_%s_mode%d.%s'%(prefix,mode+4,suffix)) + +if __name__ == "__main__": + parser = argparse.ArgumentParser(description='Supercell generation') + parser.add_argument('-D', '--diagonal', action="store_true", help='Build diagonal supercell') + parser.add_argument('-N', '--nondiagonal', action="store_true", help='Build nondiagonal supercell') + parser.add_argument('-S', '--displaced_nondiagonal', action="store_true", help='Build displaced nondiagonal supercells') + parser.add_argument('-G', '--displaced_gamma', action="store_true", help='Build displaced unit cell') + args = parser.parse_args() + + if len(sys.argv)==1: + parser.print_help() + sys.exit(1) + + uc_filnm = 'uc.scf' #pw input + R = [3,3,1] #diagonal supercell dimensions + Q = [[1,-1,0],[3,6,2]] #qpoint to fold in nondiagonal supercell: Q=(1/3,-1/6,0) + kpoints = [12,12,4] #NB: these fractional crystal coordinates must exactly divide the kpoint mesh! + modes_file = 'Q.modes' #file with phonon eigenmodes at Q. NB2: we use those already scaled with the atomic masses + + if args.diagonal: generate_diagonal_supercell(uc_filnm,R) + + if args.nondiagonal: generate_nondiagonal_supercell(uc_filnm,Q,kpoints) + + #NB3: If computing the eigenmodes at Q with qe, remember to use Q in *Cartesian* coordinates + # in both qe input and output!! + # For example, Q_crystal=(1/3,-1/6,0) ====> Q_cartesian = (1/3,0,0) in the BN hexagonal lattice + + if args.displaced_nondiagonal: generate_displaced_supercells(uc_filnm,Q,modes_file,kpoints) + + #NB4: For the following we are using the same modes_file as in the case above for simplicity, but it is *wrong*: + # Phonon modes at Gamma must be used in this case. + if args.displaced_gamma: generate_displaced_unitcell(uc_filnm,modes_file) diff --git a/tutorial/supercell/uc.scf b/tutorial/supercell/uc.scf new file mode 100644 index 00000000..820de0e9 --- /dev/null +++ b/tutorial/supercell/uc.scf @@ -0,0 +1,33 @@ + &control + calculation = 'scf' + restart_mode='from_scratch', + verbosity='high', + prefix='hbn', + pseudo_dir = './pseudos', + outdir='./' + wf_collect=.true. + / + &system + ibrav= 4 + celldm(1) = 4.7177372151 + celldm(3) = 2.668101131 + nat= 4 + ntyp= 2 + ecutwfc = 110.0 + nbnd = 12 + / + &electrons + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1.0d-10 + / +ATOMIC_SPECIES + B 10.0 B.pz-vbc.UPF + N 14.0 N.pz-vbc.UPF +ATOMIC_POSITIONS {crystal} +N 0.666666667 0.333333333 0.0 +B 0.333333333 0.666666667 0.0 +B 0.666666667 0.333333333 0.5 +N 0.333333333 0.666666667 0.5 +K_POINTS automatic +12 12 4 0 0 0 diff --git a/yambopy/dbs/elphondb.py b/yambopy/dbs/elphondb.py index d4c70399..1d6ba021 100644 --- a/yambopy/dbs/elphondb.py +++ b/yambopy/dbs/elphondb.py @@ -92,7 +92,7 @@ def readDB_n_np(self,ib1=1,ib2=1,ik1=1): print('The transition from band n = %d to band n\'= %d has yambo index %d' % (ib1, ib2, iband) ) - for nq in xrange(self.nqpoints): + for nq in range(self.nqpoints): filename = '%s_fragment_%d'%(self.filename,nq+1) database = Dataset(filename) From 400166e9345db0339a4df7f17a553fe6cb9b4521 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Tue, 6 Oct 2020 19:43:18 +0200 Subject: [PATCH 172/497] Started fixing elphondb --- yambopy/dbs/OLD_elphondb.py | 225 +++++++++++++++++++++++++++++ yambopy/dbs/elphondb.py | 276 ++++++++++++------------------------ 2 files changed, 319 insertions(+), 182 deletions(-) create mode 100644 yambopy/dbs/OLD_elphondb.py diff --git a/yambopy/dbs/OLD_elphondb.py b/yambopy/dbs/OLD_elphondb.py new file mode 100644 index 00000000..1d6ba021 --- /dev/null +++ b/yambopy/dbs/OLD_elphondb.py @@ -0,0 +1,225 @@ +# Copyright (c) 2018, Henrique Miranda +# All rights reserved. +# +# This file is part of the yambopy project +# +from yambopy import * +from netCDF4 import Dataset +from math import sqrt +import numpy as np +from cmath import exp +from yambopy.units import ha2ev, ev2cm1, I + +class YamboElectronPhononDB(): + """ + Python class to read the electron-phonon matrix elements from yambo + """ + def __init__(self,lattice,filename='ndb.elph_gkkp',folder_gkkp='SAVE',save='SAVE',only_freqs=False): + self.lattice = lattice + + self.save = save + self.filename = "%s/%s"%(folder_gkkp,filename) + self.ph_eigenvalues = None + + self.car_kpoints = lattice.car_kpoints + self.red_kpoints = lattice.red_kpoints + self.rlat = lattice.rlat + #read dimensions of electron phonon parameters + try: + database = Dataset(self.filename) + except: + raise FileNotFoundError("error opening %s in YamboElectronPhononDB"%self.filename) + + self.qpoints = database.variables['PH_Q'][:].T + self.car_qpoints = np.array([ q/self.lattice.alat for q in self.qpoints ]) + + self.nmodes, self.nqpoints, self.nkpoints, self.nbands = database.variables['PARS'][:4].astype(int) + self.natoms = self.nmodes/3 + database.close() + + # I wouldn't open any DB GKKP file in the initizialiaction + #self.readDB_n_np(ib1=2,ib2=3,ik1=3) + #self.readDB() + + def get_elphon(self,dir=0): + if self.gkkp is None: + self.get_elphon_databases() + + kpts, nks, nss = self.expand_kpts() + gkkp = self.gkkp + + return gkkp, kpts + + def readDB(self,only_freqs=False): + """ + Load all the gkkp databases to memory + """ + + self.ph_eigenvalues = np.zeros([self.nqpoints,self.nmodes]) + self.ph_eigenvectors = np.zeros([self.nqpoints,self.nmodes,self.nmodes/3,3],dtype=np.complex64) + if not only_freqs: + self.gkkp = np.zeros([self.nqpoints,self.nkpoints,self.nmodes,self.nbands,self.nbands],dtype=np.complex64) + + for nq in range(self.nqpoints): + filename = '%s_fragment_%d'%(self.filename,nq+1) + + database = Dataset(filename) + + self.ph_eigenvalues[nq] = np.sqrt(database.variables['PH_FREQS%d'%(nq+1)][:]) + + p_re = database.variables['POLARIZATION_VECTORS_REAL'][:].T + p_im = database.variables['POLARIZATION_VECTORS_IMAG'][:].T + self.ph_eigenvectors[nq] = p_re + p_im*I + + if not only_freqs: + gkkp = database.variables['ELPH_GKKP_Q%d'%(nq+1)][:] + self.gkkp[nq] = (gkkp[:,0,:,:] + I*gkkp[:,1,:,:]).reshape([self.nkpoints,self.nmodes,self.nbands,self.nbands]) + + database.close() + + if not only_freqs: + return self.gkkp + + def readDB_n_np(self,ib1=1,ib2=1,ik1=1): + # Read gkkps for a given n,n' and k + # The structure of the gkkps in Yambo is + # GKKP(q)[k,complex,nmodes,nbands*nbands] + + iband = (ib1-1)*self.nbands + (ib2-1) + if iband < 0: raise ValueError("error in iband. ib1 and ib2 cannot be zero") + + self.gkkp_n_np_kn = np.zeros([self.nqpoints,self.nmodes],dtype=np.complex64) + + print('The transition from band n = %d to band n\'= %d has yambo index %d' % (ib1, ib2, iband) ) + + for nq in range(self.nqpoints): + filename = '%s_fragment_%d'%(self.filename,nq+1) + + database = Dataset(filename) + + #self.ph_eigenvalues[nq] = np.sqrt(database.variables['PH_FREQS%d'%(nq+1)][:]) + + #p_re = database.variables['POLARIZATION_VECTORS_REAL'][:].T + #p_im = database.variables['POLARIZATION_VECTORS_IMAG'][:].T + #self.ph_eigenvectors[nq] = p_re + p_im*I + + #if not only_freqs: + self.gkkp_n_np_kn[nq] = database.variables['ELPH_GKKP_Q%d'%(nq+1)][ik1-1,0,:,iband] + I* database.variables['ELPH_GKKP_Q%d'%(nq+1)][ik1-1,1,:,iband] + #self.gkkp_n_np_kn[nq] = (gkkp[:,0,:,:] + I*gkkp[:,1,:,:]).reshape([self.nkpoints,self.nmodes,self.nbands,self.nbands]) + + database.close() + + return self.gkkp_n_np_kn + + def plot_map(self,fig,ib1=1,ib2=1,ik1=1,all_phonons=True,cmap='viridis',size=60,lim=0.15): + """ + Alejandro Molina-Sanchez + Plot the gkkp in a scatter plot (1st version developed by A. Molina-Sanchez) + Options: + cmap : colormap. Default viridis + log_scale : Logarithmic scale for the intensity (True or False) Do we put that? + set_maximum : All plots are normalized + Further development: Option for the colorbar + + """ + import matplotlib.pyplot as plt + import matplotlib.colors as colors + #size=20,marker='H',set_origin=0.0,lim=0.2,cmap='viridis',log_scale=False,set_maximum=1.0 + + # GKKP(k+q)[n,n',k] + data=self.readDB_n_np(ib1,ib2,ik1) + + + color_map = plt.get_cmap(cmap) + + kx_aux, ky_aux = self.car_qpoints[:,0], self.car_qpoints[:,1] + + kx = concatenate([kx_aux,kx_aux+self.rlat[0,0],kx_aux-self.rlat[0,0],kx_aux+self.rlat[1,0],kx_aux-self.rlat[1,0],kx_aux+self.rlat[0,0]-self.rlat[1,0],kx_aux-self.rlat[0,0]+self.rlat[1,0]]) + ky = concatenate([ky_aux,ky_aux+self.rlat[0,1],ky_aux-self.rlat[0,1],ky_aux+self.rlat[1,1],ky_aux-self.rlat[1,1],ky_aux+self.rlat[0,1]-self.rlat[1,1],ky_aux-self.rlat[0,1]+self.rlat[1,1]]) + + """ + all_phonons options + True: Sum over all phonon modes + False: Plot all gkkp from each phonon mode + """ + if all_phonons: + gkkp_aux = zeros([self.nqpoints]) + ax = fig.add_subplot(111) + ax.set_aspect('equal') + ax.axes.get_xaxis().set_visible(False) + ax.axes.get_yaxis().set_visible(False) + ax.set_xlim(-lim,lim) + ax.set_ylim(-lim,lim) + for ip in range(self.nmodes): + gkkp_aux += abs(data[:,ip]) + max_gkkp = max(gkkp_aux) + gkkp = concatenate(7*[gkkp_aux/max_gkkp]) + ax.scatter( kx,ky,s=size,marker='H',c=gkkp,cmap=color_map) + else: + for ip in range(self.nmodes): + square_size = 0.25 + x = 0.05 + (square_size+0.05)*(ip-ip/3*3) + y = 0.75 - (square_size+0.05)*(ip/3) + ax = fig.add_axes( [ x, y, square_size, square_size ]) + ax.set_aspect('equal') + ax.axes.get_xaxis().set_visible(False) + ax.axes.get_yaxis().set_visible(False) + ax.set_xlim(-lim,lim) + ax.set_ylim(-lim,lim) + ax.set_facecolor(color_map(0.0)) + + gkkp_aux = abs(data[:,ip]) + max_gkkp = max(gkkp_aux) + gkkp = concatenate(7*[gkkp_aux/max_gkkp]) + ax.scatter( kx,ky,s=size,marker='H',c=gkkp,cmap=color_map) + + def plot_modulus(self,ib1=1,ib2=1,ik1=1,all_phonons=True): + # GKKP(k+q)[n,n',k] + data=self.readDB_n_np(ib1,ib2,ik1) + + q_modulus = zeros(self.nqpoints) + + # Modulus of q-point + for iq in range(self.nqpoints): + q_modulus[iq] = sqrt(np.dot(self.car_qpoints[iq],self.car_qpoints[iq])) + + """ + all_phonons options + True: Sum over all phonon modes + False: Plot all gkkp from each phonon mode + """ + if all_phonons: + gkkp = zeros([self.nqpoints]) + gkkp_aux = zeros([self.nqpoints]) + for ip in range(self.nmodes): + gkkp_aux[:] += abs(data[:,ip]) + gkkp[:] = gkkp_aux[:]#/max(gkkp_aux) + else: + gkkp = zeros([self.nqpoints,self.nmodes]) + for ip in range(self.nmodes): + gkkp[:,ip] = abs(data[:,ip]) + # q_modulus : array dimension: nqpoints + # gkkp : matrix dimension: (nqpoints x nphonons) or (nqpoints) + + return q_modulus,gkkp + + def __str__(self): + if self.ph_eigenvalues is None: + self.get_elphon_databases() + s = 'nqpoints: %d\n'%self.nqpoints + s+= 'nkpoints: %d\n'%self.nkpoints + s+= 'nmodes: %d\n'%self.nmodes + s+= 'natoms: %d\n'%self.natoms + s+= 'nbands: %d\n'%self.nbands + for nq in range(self.nqpoints): + s+= 'nqpoint %d\n'%nq + for n,mode in enumerate(self.ph_eigenvectors[nq]): + s+= 'mode %d freq: %lf cm-1\n'%(n,self.ph_eigenvalues[nq][n]*ha2ev*ev2cm1) + for a in range(self.natoms): + s += ("%12.8lf "*3+'\n')%tuple(mode[a].real) + return s + +if __name__ == '__main__': + elph = ElectronPhononDB() + print(elph) + elph.get_databases() diff --git a/yambopy/dbs/elphondb.py b/yambopy/dbs/elphondb.py index 1d6ba021..64a57bef 100644 --- a/yambopy/dbs/elphondb.py +++ b/yambopy/dbs/elphondb.py @@ -1,4 +1,4 @@ -# Copyright (c) 2018, Henrique Miranda +# Copyright (c) 2018, Fulvio Paleari, Alejandro Molina-Sánchez, Henrique Miranda # All rights reserved. # # This file is part of the yambopy project @@ -12,200 +12,117 @@ class YamboElectronPhononDB(): """ - Python class to read the electron-phonon matrix elements from yambo + Python class to read the electron-phonon matrix elements from yambo. + + By default it reads dimension of elph parameters and qpoints. + + Call function read_frequencies for frequencies. + Call function read_eigenmodes for phonon modes. + Call function read_elph for electron-phonon matrix elements. + Call function read_DB to read everything. + + Plotting functions (scatterplots) are also provided. """ - def __init__(self,lattice,filename='ndb.elph_gkkp',folder_gkkp='SAVE',save='SAVE',only_freqs=False): - self.lattice = lattice + def __init__(self,lattice,filename='ndb.elph_gkkp',folder_gkkp='SAVE',save='SAVE',single_q=None): + #self.lattice = lattice - self.save = save + #self.save = save self.filename = "%s/%s"%(folder_gkkp,filename) - self.ph_eigenvalues = None + #self.ph_eigenvalues = None - self.car_kpoints = lattice.car_kpoints - self.red_kpoints = lattice.red_kpoints - self.rlat = lattice.rlat - #read dimensions of electron phonon parameters - try: - database = Dataset(self.filename) - except: - raise FileNotFoundError("error opening %s in YamboElectronPhononDB"%self.filename) - + #self.car_kpoints = lattice.car_kpoints + #self.red_kpoints = lattice.red_kpoints + #self.rlat = lattice.rlat + # necessary lattice information + self.alat = lattice.alat + + try: database = Dataset(self.filename) + except: raise FileNotFoundError("error opening %s in YamboElectronPhononDB"%self.filename) + + #read qpoints self.qpoints = database.variables['PH_Q'][:].T - self.car_qpoints = np.array([ q/self.lattice.alat for q in self.qpoints ]) - + self.car_qpoints = np.array([ q/self.alat for q in self.qpoints ]) + #read dimensions of electron phonon parameters self.nmodes, self.nqpoints, self.nkpoints, self.nbands = database.variables['PARS'][:4].astype(int) - self.natoms = self.nmodes/3 + self.natoms = int(self.nmodes/3) + + if single_q is not None: self.qrange=[single_q,single_q+1] + else: self.qrange=[0,self.nqpoints] + database.close() - # I wouldn't open any DB GKKP file in the initizialiaction - #self.readDB_n_np(ib1=2,ib2=3,ik1=3) - #self.readDB() - - def get_elphon(self,dir=0): - if self.gkkp is None: - self.get_elphon_databases() - - kpts, nks, nss = self.expand_kpts() - gkkp = self.gkkp - - return gkkp, kpts - - def readDB(self,only_freqs=False): - """ - Load all the gkkp databases to memory + def read_frequencies(self): """ - - self.ph_eigenvalues = np.zeros([self.nqpoints,self.nmodes]) - self.ph_eigenvectors = np.zeros([self.nqpoints,self.nmodes,self.nmodes/3,3],dtype=np.complex64) - if not only_freqs: - self.gkkp = np.zeros([self.nqpoints,self.nkpoints,self.nmodes,self.nbands,self.nbands],dtype=np.complex64) + Read phonon frequencies + """ + self.ph_energies = np.zeros([self.nqpoints,self.nmodes]) + qrange = self.qrange - for nq in range(self.nqpoints): - filename = '%s_fragment_%d'%(self.filename,nq+1) - - database = Dataset(filename) - - self.ph_eigenvalues[nq] = np.sqrt(database.variables['PH_FREQS%d'%(nq+1)][:]) - - p_re = database.variables['POLARIZATION_VECTORS_REAL'][:].T - p_im = database.variables['POLARIZATION_VECTORS_IMAG'][:].T - self.ph_eigenvectors[nq] = p_re + p_im*I - - if not only_freqs: - gkkp = database.variables['ELPH_GKKP_Q%d'%(nq+1)][:] - self.gkkp[nq] = (gkkp[:,0,:,:] + I*gkkp[:,1,:,:]).reshape([self.nkpoints,self.nmodes,self.nbands,self.nbands]) - - database.close() - - if not only_freqs: - return self.gkkp - - def readDB_n_np(self,ib1=1,ib2=1,ik1=1): - # Read gkkps for a given n,n' and k - # The structure of the gkkps in Yambo is - # GKKP(q)[k,complex,nmodes,nbands*nbands] - - iband = (ib1-1)*self.nbands + (ib2-1) - if iband < 0: raise ValueError("error in iband. ib1 and ib2 cannot be zero") - - self.gkkp_n_np_kn = np.zeros([self.nqpoints,self.nmodes],dtype=np.complex64) - - print('The transition from band n = %d to band n\'= %d has yambo index %d' % (ib1, ib2, iband) ) - - for nq in range(self.nqpoints): - filename = '%s_fragment_%d'%(self.filename,nq+1) - - database = Dataset(filename) - - #self.ph_eigenvalues[nq] = np.sqrt(database.variables['PH_FREQS%d'%(nq+1)][:]) - - #p_re = database.variables['POLARIZATION_VECTORS_REAL'][:].T - #p_im = database.variables['POLARIZATION_VECTORS_IMAG'][:].T - #self.ph_eigenvectors[nq] = p_re + p_im*I - - #if not only_freqs: - self.gkkp_n_np_kn[nq] = database.variables['ELPH_GKKP_Q%d'%(nq+1)][ik1-1,0,:,iband] + I* database.variables['ELPH_GKKP_Q%d'%(nq+1)][ik1-1,1,:,iband] - #self.gkkp_n_np_kn[nq] = (gkkp[:,0,:,:] + I*gkkp[:,1,:,:]).reshape([self.nkpoints,self.nmodes,self.nbands,self.nbands]) - + for iq in range(qrange[0],qrange[1]): + filnm = self.filename + "_fragment_%d"%(iq+1) + database = Dataset(filnm) + self.ph_energies[iq] = np.sqrt(database.variables['PH_FREQS%d'%(iq+1)][:])*ha2ev database.close() - - return self.gkkp_n_np_kn - - def plot_map(self,fig,ib1=1,ib2=1,ik1=1,all_phonons=True,cmap='viridis',size=60,lim=0.15): + + def read_eigenmodes(self): """ - Alejandro Molina-Sanchez - Plot the gkkp in a scatter plot (1st version developed by A. Molina-Sanchez) - Options: - cmap : colormap. Default viridis - log_scale : Logarithmic scale for the intensity (True or False) Do we put that? - set_maximum : All plots are normalized - Further development: Option for the colorbar - + Read phonon eigenmodes """ - import matplotlib.pyplot as plt - import matplotlib.colors as colors - #size=20,marker='H',set_origin=0.0,lim=0.2,cmap='viridis',log_scale=False,set_maximum=1.0 - - # GKKP(k+q)[n,n',k] - data=self.readDB_n_np(ib1,ib2,ik1) - - - color_map = plt.get_cmap(cmap) + self.ph_eigenvectors = np.zeros([self.nqpoints,self.nmodes,self.natoms,3],dtype=np.complex64) + qrange = self.qrange - kx_aux, ky_aux = self.car_qpoints[:,0], self.car_qpoints[:,1] - - kx = concatenate([kx_aux,kx_aux+self.rlat[0,0],kx_aux-self.rlat[0,0],kx_aux+self.rlat[1,0],kx_aux-self.rlat[1,0],kx_aux+self.rlat[0,0]-self.rlat[1,0],kx_aux-self.rlat[0,0]+self.rlat[1,0]]) - ky = concatenate([ky_aux,ky_aux+self.rlat[0,1],ky_aux-self.rlat[0,1],ky_aux+self.rlat[1,1],ky_aux-self.rlat[1,1],ky_aux+self.rlat[0,1]-self.rlat[1,1],ky_aux-self.rlat[0,1]+self.rlat[1,1]]) + for iq in range(qrange[0],qrange[1]): + filnm = self.filename + "_fragment_%d"%(iq+1) + database = Dataset(self.filename) + #eigs_q[cartesian][atom][mode][complex] + eigs_q = database.variables['POLARIZATION_VECTORS'] #[:].T + self.ph_eigenvectors[iq] = eigs_q[:,:,:,0] + eigs_q[:,:,:,1]*I + database.close() - """ - all_phonons options - True: Sum over all phonon modes - False: Plot all gkkp from each phonon mode + def read_elph(self): """ - if all_phonons: - gkkp_aux = zeros([self.nqpoints]) - ax = fig.add_subplot(111) - ax.set_aspect('equal') - ax.axes.get_xaxis().set_visible(False) - ax.axes.get_yaxis().set_visible(False) - ax.set_xlim(-lim,lim) - ax.set_ylim(-lim,lim) - for ip in range(self.nmodes): - gkkp_aux += abs(data[:,ip]) - max_gkkp = max(gkkp_aux) - gkkp = concatenate(7*[gkkp_aux/max_gkkp]) - ax.scatter( kx,ky,s=size,marker='H',c=gkkp,cmap=color_map) - else: - for ip in range(self.nmodes): - square_size = 0.25 - x = 0.05 + (square_size+0.05)*(ip-ip/3*3) - y = 0.75 - (square_size+0.05)*(ip/3) - ax = fig.add_axes( [ x, y, square_size, square_size ]) - ax.set_aspect('equal') - ax.axes.get_xaxis().set_visible(False) - ax.axes.get_yaxis().set_visible(False) - ax.set_xlim(-lim,lim) - ax.set_ylim(-lim,lim) - ax.set_facecolor(color_map(0.0)) - - gkkp_aux = abs(data[:,ip]) - max_gkkp = max(gkkp_aux) - gkkp = concatenate(7*[gkkp_aux/max_gkkp]) - ax.scatter( kx,ky,s=size,marker='H',c=gkkp,cmap=color_map) - - def plot_modulus(self,ib1=1,ib2=1,ik1=1,all_phonons=True): - # GKKP(k+q)[n,n',k] - data=self.readDB_n_np(ib1,ib2,ik1) - - q_modulus = zeros(self.nqpoints) - - # Modulus of q-point - for iq in range(self.nqpoints): - q_modulus[iq] = sqrt(np.dot(self.car_qpoints[iq],self.car_qpoints[iq])) + Read electron-phonon matrix elements + + TODO: Add memory-saving option to read only across some dimensions (or just a specific matrix element) + """ + # gkkp[q][k][mode][bnd1][bnd2] + self.gkkp = np.zeros([self.nqpoints,self.nkpoints,self.nmodes,self.nbands,self.nbands],dtype=np.complex64) + qrange = self.qrange + + for iq in range(qrange[0],qrange[1]): + filnm = self.filename + "_fragment_%d"%(iq+1) + database = Dataset(self.filename) + gkkp = database.variables['ELPH_GKKP_Q%d'%(iq+1)][:] + self.gkkp[iq] = (gkkp[:,0,:,:] + I*gkkp[:,1,:,:]).reshape([self.nkpoints,self.nmodes,self.nbands,self.nbands]) + database.close() + def read_DB(self,only_freqs=False): """ - all_phonons options - True: Sum over all phonon modes - False: Plot all gkkp from each phonon mode + Load all the database data to memory """ - if all_phonons: - gkkp = zeros([self.nqpoints]) - gkkp_aux = zeros([self.nqpoints]) - for ip in range(self.nmodes): - gkkp_aux[:] += abs(data[:,ip]) - gkkp[:] = gkkp_aux[:]#/max(gkkp_aux) - else: - gkkp = zeros([self.nqpoints,self.nmodes]) - for ip in range(self.nmodes): - gkkp[:,ip] = abs(data[:,ip]) - # q_modulus : array dimension: nqpoints - # gkkp : matrix dimension: (nqpoints x nphonons) or (nqpoints) - - return q_modulus,gkkp - + self.ph_energies = np.zeros([self.nqpoints,self.nmodes]) + self.ph_eigenvectors = np.zeros([self.nqpoints,self.nmodes,self.nmodes/3,3],dtype=np.complex64) + self.gkkp = np.zeros([self.nqpoints,self.nkpoints,self.nmodes,self.nbands,self.nbands],dtype=np.complex64) + qrange = self.qrange + + for iq in range(qrange[0],qrange[1]): + filnm = self.filename + "_fragment_%d"%(iq+1) + database = Dataset(self.filename) + self.ph_energies[iq] = np.sqrt(database.variables['PH_FREQS%d'%(iq+1)][:]) + eigs_q = database.variables['POLARIZATION_VECTORS'][:].T + self.ph_eigenvectors[iq] = eigs_q[:,:,:,0] + eigs_q[:,:,:,1]*I + gkkp = database.variables['ELPH_GKKP_Q%d'%(iq+1)][:] + self.gkkp[iq] = (gkkp[:,0,:,:] + I*gkkp[:,1,:,:]).reshape([self.nkpoints,self.nmodes,self.nbands,self.nbands]) + database.close() + def __str__(self): - if self.ph_eigenvalues is None: - self.get_elphon_databases() + + try: + self.ph_energies + except AttributeError: + self.read_frequencies() + self.read_eigenmodes() + s = 'nqpoints: %d\n'%self.nqpoints s+= 'nkpoints: %d\n'%self.nkpoints s+= 'nmodes: %d\n'%self.nmodes @@ -214,12 +131,7 @@ def __str__(self): for nq in range(self.nqpoints): s+= 'nqpoint %d\n'%nq for n,mode in enumerate(self.ph_eigenvectors[nq]): - s+= 'mode %d freq: %lf cm-1\n'%(n,self.ph_eigenvalues[nq][n]*ha2ev*ev2cm1) + s+= 'mode %d freq: %lf cm-1\n'%(n,self.ph_energies[nq][n]) for a in range(self.natoms): s += ("%12.8lf "*3+'\n')%tuple(mode[a].real) - return s - -if __name__ == '__main__': - elph = ElectronPhononDB() - print(elph) - elph.get_databases() + return s \ No newline at end of file From f79184b12355d072bd9539d17a0c97777680b33c Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Tue, 6 Oct 2020 23:06:42 +0200 Subject: [PATCH 173/497] ibrav -5 implemented in pw.py --- qepy/pw.py | 13 +++++++++++++ 1 file changed, 13 insertions(+) diff --git a/qepy/pw.py b/qepy/pw.py index 4d3968db..369b4904 100644 --- a/qepy/pw.py +++ b/qepy/pw.py @@ -518,6 +518,19 @@ def cell_parameters(self): cell_parameters = [[ a, 0, 0], [ 0, a, 0], [ 0, 0, c*a]] + elif self.ibrav == -5: + a = float(self.system['celldm(1)']) + c = float(self.system['celldm(4)']) + ap = a/sqrt(3.0) + ty = sqrt((1.0-c)/6.0) + tz = sqrt((1.0+2.0*c)/3.0) + u = tz - 2.0*sqrt(2.0)*ty + v = tz + sqrt(2.0)*ty + cell_parameters = [[ ap*u, ap*v, ap*v], + [ ap*v, ap*u, ap*v], + [ ap*v, ap*v, ap*u]] + + else: raise NotImplementedError('ibrav = %d not implemented'%self.ibrav) return cell_parameters From 05054d84bf0799f295b96a4b95297922c3d35c43 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Wed, 7 Oct 2020 16:37:14 +0200 Subject: [PATCH 174/497] Finished elphondb.py. Now it reads and prints gkkp and elph data, and provides 3D plot of gkkp in the electronic BZ. --- yambopy/dbs/elphondb.py | 240 +++++++++++++++++++++++++++++++--------- 1 file changed, 186 insertions(+), 54 deletions(-) diff --git a/yambopy/dbs/elphondb.py b/yambopy/dbs/elphondb.py index 64a57bef..be3ee0af 100644 --- a/yambopy/dbs/elphondb.py +++ b/yambopy/dbs/elphondb.py @@ -7,7 +7,7 @@ from netCDF4 import Dataset from math import sqrt import numpy as np -from cmath import exp +import os from yambopy.units import ha2ev, ev2cm1, I class YamboElectronPhononDB(): @@ -16,29 +16,33 @@ class YamboElectronPhononDB(): By default it reads dimension of elph parameters and qpoints. - Call function read_frequencies for frequencies. - Call function read_eigenmodes for phonon modes. - Call function read_elph for electron-phonon matrix elements. - Call function read_DB to read everything. + - Call function read_frequencies for frequencies. + - Call function read_eigenmodes for phonon modes. + - Call function read_elph for electron-phonon matrix elements. + - Call function read_DB to read everything. - Plotting functions (scatterplots) are also provided. + Plot(s) provided: + - Scatterplot in the BZ of G_{nk} = 1/N_q * \sum_{q,nu} | elph_{qnu,knn} |^2 """ - def __init__(self,lattice,filename='ndb.elph_gkkp',folder_gkkp='SAVE',save='SAVE',single_q=None): - #self.lattice = lattice + def __init__(self,lattice,filename='ndb.elph_gkkp',folder_gkkp='SAVE',save='SAVE'): - #self.save = save - self.filename = "%s/%s"%(folder_gkkp,filename) - #self.ph_eigenvalues = None + filename = "%s/%s"%(folder_gkkp,filename) + self.frag_filename = filename + "_fragment_" - #self.car_kpoints = lattice.car_kpoints - #self.red_kpoints = lattice.red_kpoints - #self.rlat = lattice.rlat # necessary lattice information self.alat = lattice.alat - - try: database = Dataset(self.filename) + self.rlat = lattice.rlat + self.car_kpoints = lattice.car_kpoints + self.red_kpoints = lattice.red_kpoints + + # Check if databases exist. Exit only if header is missing. + try: database = Dataset(filename) except: raise FileNotFoundError("error opening %s in YamboElectronPhononDB"%self.filename) + try: database_frag = Dataset("%s1"%self.frag_filename) + except FileNotFoundError: print("[WARNING] Database fragment at q=0 not detected") + else: database_frag.close() + #read qpoints self.qpoints = database.variables['PH_Q'][:].T self.car_qpoints = np.array([ q/self.alat for q in self.qpoints ]) @@ -46,21 +50,23 @@ def __init__(self,lattice,filename='ndb.elph_gkkp',folder_gkkp='SAVE',save='SAVE self.nmodes, self.nqpoints, self.nkpoints, self.nbands = database.variables['PARS'][:4].astype(int) self.natoms = int(self.nmodes/3) - if single_q is not None: self.qrange=[single_q,single_q+1] - else: self.qrange=[0,self.nqpoints] - database.close() + + #Check how many databases are present + for iq in range(self.nqpoints): + if not os.path.isfile("%s%d"%(self.frag_filename,iq+1)): + self.nfrags = iq + break def read_frequencies(self): """ Read phonon frequencies """ - self.ph_energies = np.zeros([self.nqpoints,self.nmodes]) - qrange = self.qrange + self.ph_energies = np.zeros([self.nfrags,self.nmodes]) - for iq in range(qrange[0],qrange[1]): - filnm = self.filename + "_fragment_%d"%(iq+1) - database = Dataset(filnm) + for iq in range(self.nfrags): + fil = self.frag_filename + "%d"%(iq+1) + database = Dataset(fil) self.ph_energies[iq] = np.sqrt(database.variables['PH_FREQS%d'%(iq+1)][:])*ha2ev database.close() @@ -68,57 +74,179 @@ def read_eigenmodes(self): """ Read phonon eigenmodes """ - self.ph_eigenvectors = np.zeros([self.nqpoints,self.nmodes,self.natoms,3],dtype=np.complex64) - qrange = self.qrange + self.ph_eigenvectors = np.zeros([self.nfrags,self.nmodes,self.natoms,3],dtype=np.complex64) - for iq in range(qrange[0],qrange[1]): - filnm = self.filename + "_fragment_%d"%(iq+1) - database = Dataset(self.filename) + for iq in range(self.nfrags): + fil = self.frag_filename + "%d"%(iq+1) + database = Dataset(fil) #eigs_q[cartesian][atom][mode][complex] - eigs_q = database.variables['POLARIZATION_VECTORS'] #[:].T - self.ph_eigenvectors[iq] = eigs_q[:,:,:,0] + eigs_q[:,:,:,1]*I + eigs_q = database.variables['POLARIZATION_VECTORS'][:].T + self.ph_eigenvectors[iq] = eigs_q[0,:,:,:] + eigs_q[1,:,:,:]*I database.close() + + def read_elph(self,iq=-1,ik=-1,ib1=-1,ib2=-1,inu=-1): + """ + Driver to read electron-phonon matrix elements: + + - If no options are specified, read all calling read_elph_full + - If options (q) or (k,b1,b2) are specified, read the appropriate slice of the gkkp - def read_elph(self): """ - Read electron-phonon matrix elements - TODO: Add memory-saving option to read only across some dimensions (or just a specific matrix element) + # Read a single q + if iq>-1: + if iq-1 and ib2>-1 and ik>-1 ): + if ib1-1 and ib2>-1 ): + if ib1= self.nbands: raise ValueError("The BAND index %d is not present."%ib) + if inu > self.nmodes: raise ValueError("The MODE index %d is not present."%inu) + + # Get raw data to plot + kx, ky, kz = self.car_kpoints.T + data = self.read_elph(ib1=ib,ib2=ib) + # Prepare function G_{nk} + to_plot = np.zeros(self.nkpoints) + for iq in range(self.nfrags): #[ATTENTION] the sum will be performed on the AVAILABLE qpts. + if inu>-1: + to_plot += np.abs(data[iq,:,inu])**2. + else: + for i_mode in range(self.nmodes): to_plot += np.abs(data[iq,:,i_mode])**2. + to_plot = to_plot/self.nqpoints + norm_to_plot = to_plot/max(to_plot) + + # Plot format and layout + ax = fig.add_subplot(111, projection='3d') + ax.set_xlabel('kx') + ax.set_ylabel('ky') + ax.set_zlabel('kz') + ax.set_aspect('equal') + ax.axes.get_xaxis().set_visible(False) + ax.axes.get_yaxis().set_visible(False) + xlim, ylim, zlim = max(kx), max(ky), max(kz) + ax.set_xlim(-xlim,xlim) + ax.set_ylim(-ylim,ylim) + ax.set_ylim(-zlim,zlim) + + # Reciprocal lattice vectors + lx,ly,lz = [ np.linalg.norm(self.rlat[i]) for i in range(3) ] + ax.quiver(0., 0., 0., self.rlat[0,0], self.rlat[0,1], self.rlat[0,2], length=lx, normalize=True, color='black') + ax.quiver(0., 0., 0., self.rlat[1,0], self.rlat[1,1], self.rlat[1,2], length=ly, normalize=True, color='black') + ax.quiver(0., 0., 0., self.rlat[2,0], self.rlat[2,1], self.rlat[2,2], length=lz, normalize=True, color='black') + + # Gamma point + ax.scatter(0.,0.,0.,marker='*',s=2./3.*size,edgecolors='black',facecolors='black', zorder=-1) + + # Actual plot + plot = ax.scatter(kx,ky,kz,marker='o',s=size*norm_to_plot,edgecolors='black',c=norm_to_plot,cmap=color_map,zorder=1) + fig.colorbar(plot) + def __str__(self): try: - self.ph_energies + self.ph_energies and self.ph_eigenvectors except AttributeError: self.read_frequencies() self.read_eigenmodes() @@ -128,10 +256,14 @@ def __str__(self): s+= 'nmodes: %d\n'%self.nmodes s+= 'natoms: %d\n'%self.natoms s+= 'nbands: %d\n'%self.nbands - for nq in range(self.nqpoints): - s+= 'nqpoint %d\n'%nq - for n,mode in enumerate(self.ph_eigenvectors[nq]): - s+= 'mode %d freq: %lf cm-1\n'%(n,self.ph_energies[nq][n]) + if self.nfrags == self. nqpoints: s+= 'fragments: %d\n'%self.nfrags + else: s+= 'fragments: %d [WARNING] nfrags < nqpoints\n'%self.nfrags + s+= '-----------------------------------\n' + for iq in range(self.nfrags): + s+= 'nqpoint %d\n'%iq + for n,mode in enumerate(self.ph_eigenvectors[iq]): + s+= 'mode %d freq: %lf meV\n'%(n,self.ph_energies[iq,n]*1000.) for a in range(self.natoms): s += ("%12.8lf "*3+'\n')%tuple(mode[a].real) + s+= '-----------------------------------\n' return s \ No newline at end of file From c2b26a5bcbc8ece138dba6287c1fe6d34fd0de9c Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Wed, 7 Oct 2020 16:44:27 +0200 Subject: [PATCH 175/497] Cleaning up --- yambopy/dbs/elphondb.py | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/yambopy/dbs/elphondb.py b/yambopy/dbs/elphondb.py index be3ee0af..af512fef 100644 --- a/yambopy/dbs/elphondb.py +++ b/yambopy/dbs/elphondb.py @@ -183,13 +183,11 @@ def read_DB(self,only_freqs=False): self.gkkp[iq] = (gkkp[:,:,:,:,0] + I*gkkp[:,:,:,:,1]).reshape([self.nkpoints,self.nmodes,self.nbands,self.nbands]) database.close() - def plot_elph(self,ib=1,inu=-1,z_cut=-100.,cmap='viridis',size=300): + def plot_elph(self,ib=1,inu=-1,cmap='viridis',size=300): """ - Scatterplot in the 2D (kx,ky,kz=fixed) BZ of the quantity G_{nk} = 1/N_q * \sum_{q,nu} | elph_{qnu,knn} |^2 . + Scatterplot in the BZ of the quantity G_{nk} = 1/N_q * \sum_{q,nu} | elph_{qnu,knn} |^2 . Band and kpoint indices are user-specified. - - The altitude of the 2D slice of the BZ can be secified with z_cut (its value must be known from car_kpoints). It is possible to plot the contribution of a single phonon mode specifying inu. """ @@ -230,6 +228,10 @@ def plot_elph(self,ib=1,inu=-1,z_cut=-100.,cmap='viridis',size=300): ax.set_ylim(-ylim,ylim) ax.set_ylim(-zlim,zlim) + # Plot title + if inu>-1: ax.set_title('G^l_nk = 1/N_q * \sum_q | elph^ql_knn |^2') + else: ax.set_title('G_nk = 1/N_q * \sum_ql | elph^ql_knn |^2') + # Reciprocal lattice vectors lx,ly,lz = [ np.linalg.norm(self.rlat[i]) for i in range(3) ] ax.quiver(0., 0., 0., self.rlat[0,0], self.rlat[0,1], self.rlat[0,2], length=lx, normalize=True, color='black') From 6f0c2fd082f3f2db926127f7f7e00c2952dc2cdf Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Thu, 8 Oct 2020 16:43:45 +0200 Subject: [PATCH 176/497] Fixed some bugs --- yambopy/dbs/elphondb.py | 15 ++++++++------- 1 file changed, 8 insertions(+), 7 deletions(-) diff --git a/yambopy/dbs/elphondb.py b/yambopy/dbs/elphondb.py index af512fef..383d5a54 100644 --- a/yambopy/dbs/elphondb.py +++ b/yambopy/dbs/elphondb.py @@ -53,6 +53,7 @@ def __init__(self,lattice,filename='ndb.elph_gkkp',folder_gkkp='SAVE',save='SAVE database.close() #Check how many databases are present + self.nfrags = self.nqpoints for iq in range(self.nqpoints): if not os.path.isfile("%s%d"%(self.frag_filename,iq+1)): self.nfrags = iq @@ -247,18 +248,18 @@ def plot_elph(self,ib=1,inu=-1,cmap='viridis',size=300): def __str__(self): - try: - self.ph_energies and self.ph_eigenvectors - except AttributeError: - self.read_frequencies() - self.read_eigenmodes() + try: self.ph_energies + except AttributeError: self.read_frequencies() + + try: self.ph_eigenvectors + except AttributeError: self.read_eigenmodes() s = 'nqpoints: %d\n'%self.nqpoints s+= 'nkpoints: %d\n'%self.nkpoints s+= 'nmodes: %d\n'%self.nmodes s+= 'natoms: %d\n'%self.natoms s+= 'nbands: %d\n'%self.nbands - if self.nfrags == self. nqpoints: s+= 'fragments: %d\n'%self.nfrags + if self.nfrags == self.nqpoints: s+= 'fragments: %d\n'%self.nfrags else: s+= 'fragments: %d [WARNING] nfrags < nqpoints\n'%self.nfrags s+= '-----------------------------------\n' for iq in range(self.nfrags): @@ -268,4 +269,4 @@ def __str__(self): for a in range(self.natoms): s += ("%12.8lf "*3+'\n')%tuple(mode[a].real) s+= '-----------------------------------\n' - return s \ No newline at end of file + return s From 87c879599414e2d8ed9f22fbd37771a5a3840ca0 Mon Sep 17 00:00:00 2001 From: palful Date: Wed, 14 Oct 2020 11:30:23 +0200 Subject: [PATCH 177/497] Script gkkp.py now automatically reads bare couplings dbph if it finds them --- scripts/gkkp.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/scripts/gkkp.py b/scripts/gkkp.py index a5764293..81ca779c 100644 --- a/scripts/gkkp.py +++ b/scripts/gkkp.py @@ -52,9 +52,12 @@ def generate_gkkp(database,qe_save,elph_save,y_dir,scheduler): yph = YamboIn.from_runlevel('-gkkp',executable=ypp_ph,filename=filnm2,folder=database) #yph.arguments.append('GkkpExpand') yph['DBsPATH'] = "./elph_dir" + if os.path.isfile('%s/s.dbph_bare_000001'%elph_save): + print(' reading also bare gkkp') + yph.arguments.append('GkkpReadBare') yph.write('%s/%s'%(database,filnm2)) - yppph_run = scheduler() + yppph_run = scheduler() yppph_run.add_command('cd %s ; %s -F %s; cd -'%(database,ypp_ph,filnm2)) yppph_run.run() if not os.path.isfile('%s/SAVE/ndb.elph_gkkp'%database): From 5d427308e3acb9608f7a72e51b6cb7496b164074 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Wed, 14 Oct 2020 12:49:43 +0200 Subject: [PATCH 178/497] Added option 'read_bare' to elphondb.py functions: now it can read bare elph matrix elements if present --- yambopy/dbs/elphondb.py | 53 ++++++++++++++++++++++++++++++----------- 1 file changed, 39 insertions(+), 14 deletions(-) diff --git a/yambopy/dbs/elphondb.py b/yambopy/dbs/elphondb.py index 383d5a54..e2dd6124 100644 --- a/yambopy/dbs/elphondb.py +++ b/yambopy/dbs/elphondb.py @@ -28,6 +28,7 @@ def __init__(self,lattice,filename='ndb.elph_gkkp',folder_gkkp='SAVE',save='SAVE filename = "%s/%s"%(folder_gkkp,filename) self.frag_filename = filename + "_fragment_" + self.are_bare_there = False # necessary lattice information self.alat = lattice.alat @@ -41,8 +42,16 @@ def __init__(self,lattice,filename='ndb.elph_gkkp',folder_gkkp='SAVE',save='SAVE try: database_frag = Dataset("%s1"%self.frag_filename) except FileNotFoundError: print("[WARNING] Database fragment at q=0 not detected") - else: database_frag.close() - + else: + # Check if bare matrix elements are present + try: + database_frag.variables['ELPH_GKKP_BARE_Q1'] + except KeyError: + database_frag.close() + else: + self.are_bare_there = True + database_frag.close() + #read qpoints self.qpoints = database.variables['PH_Q'][:].T self.car_qpoints = np.array([ q/self.alat for q in self.qpoints ]) @@ -85,15 +94,20 @@ def read_eigenmodes(self): self.ph_eigenvectors[iq] = eigs_q[0,:,:,:] + eigs_q[1,:,:,:]*I database.close() - def read_elph(self,iq=-1,ik=-1,ib1=-1,ib2=-1,inu=-1): + def read_elph(self,iq=-1,ik=-1,ib1=-1,ib2=-1,inu=-1,read_bare=False): """ Driver to read electron-phonon matrix elements: - If no options are specified, read all calling read_elph_full - If options (q) or (k,b1,b2) are specified, read the appropriate slice of the gkkp + - If read_bare=True is specified, read bare elph matrix elements if present """ - + self.var_nm = 'ELPH_GKKP_Q' + if read_bare: + if self.are_bare_there: self.var_nm = 'ELPH_GKKP_BARE_Q' + else: raise ValueError("The bare couplings are not present.") + # Read a single q if iq>-1: if iq Date: Thu, 15 Oct 2020 12:18:26 +0200 Subject: [PATCH 179/497] Added a more stringent test to decide whether to skip a calculation that has been already run --- yambopy/rt/rt_timestep_optimize.py | 20 +++++++++++++++++++- 1 file changed, 19 insertions(+), 1 deletion(-) diff --git a/yambopy/rt/rt_timestep_optimize.py b/yambopy/rt/rt_timestep_optimize.py index 6c2239f4..9930b916 100644 --- a/yambopy/rt/rt_timestep_optimize.py +++ b/yambopy/rt/rt_timestep_optimize.py @@ -204,6 +204,24 @@ def input_to_run(self,param,value,units): yrun[param] = [ value, units] return yrun + def check_if_run_has_been_already_done(self,folder): + """ + Skips running ts if: + - ndb.output_polarization is found (sloppy check), AND + - The string "Game over" appears in the report file (strict check) + """ + skip1=False + skip2=False + ndb_pol_file='%s/%s/ndb.output_polarization'%(self.RUN_path,folder) + report_file='%s/%s/r-%s_dipoles_negf'%(self.RUN_path,folder,folder) + + if os.path.isfile(ndb_pol_file): skip1=True + if os.path.isfile(report_file): + with open(report_file) as report: + if 'Game Over' in report.read(): skip2=True + + return skip1*skip2 + def RUN_convergence(self,param='RTstep',units='as'): """ Run the yambo_rt calculations flow. @@ -223,7 +241,7 @@ def RUN_convergence(self,param='RTstep',units='as'): if self.time_odm==1000: filename = '%s_%05d%s.in'%(param,ts*self.time_odm,'zs') folder = filename.split('.')[0] #Skip execution if output found: - if os.path.isfile('%s/%s/ndb.output_polarization'%(self.RUN_path,folder)): + if self.check_if_run_has_been_already_done(folder): self.yf.msg("Found output for time step: %s %s"%('{0:g}'.format(ts),units)) else: yrun = self.input_to_run(param,float(ts),units) From 0dc46d7fd6309d1a807072a9c612d598c98bd9fe Mon Sep 17 00:00:00 2001 From: palful Date: Mon, 19 Oct 2020 17:45:38 +0200 Subject: [PATCH 180/497] Added additional yambo_ph setup at the end of rt_setup.py when expanded gkkp are present --- yambopy/rt/rt_setup.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/yambopy/rt/rt_setup.py b/yambopy/rt/rt_setup.py index 85d7a0bd..b21e8c4f 100644 --- a/yambopy/rt/rt_setup.py +++ b/yambopy/rt/rt_setup.py @@ -153,5 +153,7 @@ def FixSymm_with_elph(self,database,elph_path): ypp_run = self.scheduler() ypp_run.add_command('cd %s ; %s -F %s ; cd -'%(database,self.ypp,filnm2)) ypp_run.add_command('cd %s/FixSymm/SAVE ; cp ../../SAVE/ndb.elph_gkkp_expanded* . ; cd -'%database) - ypp_run.add_command('cd %s/FixSymm ; %s ; cd -'%(database,self.yambo_rt)) + # NB: The new SAVE folder needs another yambo_ph setup in order to be ready! + ypp_run.add_command('cd %s/FixSymm ; cp ../%s . ; cd -'%(database,filnm1)) + ypp_run.add_command('cd %s/FixSymm ; %s -F %s -J SAVE ; cd -'%(database,self.yambo_ph,filnm1)) ypp_run.run() From 21659f965c3190b57d1f851fb5455df90455f7a5 Mon Sep 17 00:00:00 2001 From: palful Date: Tue, 20 Oct 2020 13:42:16 +0200 Subject: [PATCH 181/497] rt_setup now moves the expanded elph databases instead of copying them --- yambopy/rt/rt_setup.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/yambopy/rt/rt_setup.py b/yambopy/rt/rt_setup.py index b21e8c4f..5439d152 100644 --- a/yambopy/rt/rt_setup.py +++ b/yambopy/rt/rt_setup.py @@ -152,7 +152,7 @@ def FixSymm_with_elph(self,database,elph_path): y2.write('%s/%s'%(database,filnm2)) ypp_run = self.scheduler() ypp_run.add_command('cd %s ; %s -F %s ; cd -'%(database,self.ypp,filnm2)) - ypp_run.add_command('cd %s/FixSymm/SAVE ; cp ../../SAVE/ndb.elph_gkkp_expanded* . ; cd -'%database) + ypp_run.add_command('cd %s/FixSymm/SAVE ; mv ../../SAVE/ndb.elph_gkkp_expanded* . ; cd -'%database) # NB: The new SAVE folder needs another yambo_ph setup in order to be ready! ypp_run.add_command('cd %s/FixSymm ; cp ../%s . ; cd -'%(database,filnm1)) ypp_run.add_command('cd %s/FixSymm ; %s -F %s -J SAVE ; cd -'%(database,self.yambo_ph,filnm1)) From c9b70ad1524745ff9e1a0d1f3e9821431a38eeec Mon Sep 17 00:00:00 2001 From: palful Date: Wed, 21 Oct 2020 17:55:52 +0200 Subject: [PATCH 182/497] Corrected possible bug in rt_timestep_optimize --- yambopy/rt/rt_timestep_optimize.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/yambopy/rt/rt_timestep_optimize.py b/yambopy/rt/rt_timestep_optimize.py index 9930b916..b86b6642 100644 --- a/yambopy/rt/rt_timestep_optimize.py +++ b/yambopy/rt/rt_timestep_optimize.py @@ -369,7 +369,7 @@ def electron_conservation_test(self,RTDB): Tests if elements of ratio_carriers are greater than tolerance. If any of them is, then the simulation in question has not passed the eh_test. """ - eh_carriers = np.greater(RTDB.ratio_carriers,self.tol_eh) + eh_carriers = np.greater(np.abs(RTDB.ratio_carriers),self.tol_eh) if any(eh_carriers): eh_test = False else: eh_test = True return eh_test From d9ce02b58f87e2fc431671656bb753186a7b2acc Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 26 Oct 2020 14:37:07 +0100 Subject: [PATCH 183/497] Just some TODO comments --- yambopy/double_grid/dg_convergence.py | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/yambopy/double_grid/dg_convergence.py b/yambopy/double_grid/dg_convergence.py index 05c17755..709067d5 100644 --- a/yambopy/double_grid/dg_convergence.py +++ b/yambopy/double_grid/dg_convergence.py @@ -36,6 +36,13 @@ class YamboDG_Optimize(): .. code-block:: python YamboDG_Optimize(cg_grids,fg_grids,prefix,scf_path,pseudo_path,...,STEPS='all') + + TO DO: + - Merge DG setup and RT setup + - Separate double grid generation and double grid convergence (simple option 'only_dg_saves' might suffice) + - Make it agnostic of yambo calculation type (not necessarily ip) + - If automatic DG convergence assessment is on, then the calculation must be ip + - If automatic DG convergence assessment is on, then implement MOMENTA of the abs spectra as a method to check convergence """ @@ -354,4 +361,4 @@ def clean_everything(self): rm_run = self.scheduler() rm_run.add_command('rm -rf %s %s %s'%(self.nscf_dir,self.ip_dir,self.plot_dir)) rm_run.run() - self.yf.msg("Workflow removed.") \ No newline at end of file + self.yf.msg("Workflow removed.") From c793ca71351f016979839f6f0bbe2c67a06e6dac Mon Sep 17 00:00:00 2001 From: palful Date: Mon, 26 Oct 2020 16:10:30 +0100 Subject: [PATCH 184/497] Now the yambopy gkkp script can also expand the gkkp --- scripts/generate_save.py | 4 ++-- scripts/gkkp.py | 17 +++++++++++------ scripts/yambopy | 5 ++++- yambopy/rt/rt_setup.py | 5 +++++ 4 files changed, 22 insertions(+), 9 deletions(-) diff --git a/scripts/generate_save.py b/scripts/generate_save.py index 212bf5a1..271834be 100644 --- a/scripts/generate_save.py +++ b/scripts/generate_save.py @@ -16,7 +16,7 @@ """ -def generate_save(database,qe_save,y_dir,scheduler): +def generate_save(database,qe_save,y_dir,scheduler,noinit=False): """ Generate SAVE folder from QE nscf calculation """ @@ -39,7 +39,7 @@ def generate_save(database,qe_save,y_dir,scheduler): p2y_run = scheduler() p2y_run.add_command('mkdir -p %s'%database) p2y_run.add_command('cd %s; %s > p2y.log ; cd -'%(qe_save,p2y)) - p2y_run.add_command('cd %s; %s > yambo.log ; cd -'%(qe_save,yambo)) + if not noinit: p2y_run.add_command('cd %s; %s > yambo.log ; cd -'%(qe_save,yambo)) p2y_run.add_command('mv %s/SAVE %s'%(qe_save,database)) p2y_run.run() diff --git a/scripts/gkkp.py b/scripts/gkkp.py index 81ca779c..ee27f3f9 100644 --- a/scripts/gkkp.py +++ b/scripts/gkkp.py @@ -5,25 +5,26 @@ import argparse """ -Script to produce a yambo SAVE folder along with *unexpanded* gkkp matrix elements. +Script to produce a yambo SAVE folder along with gkkp matrix elements. Usable to quickly initialize a yambo_ph (equilibrium) calculation. Inputs: 1. --nscf_dir='path/to/nscf/save/folder' [OPTIONAL] 2. --elph_dir='path/to/dfpt/elph_dir/folder' 3. --yambo='path/to/yambo/executables' [OPTIONAL] + 4. --expand [OPTIONAL] NB: The SAVE folder is created in the directory where the script is launched! """ -def generate_gkkp(database,qe_save,elph_save,y_dir,scheduler): +def generate_gkkp(database,qe_save,elph_save,y_dir,expand,scheduler): """ Read gkkp from dfpt calculation """ # Generate SAVE folder if nscf_path is given - if qe_save != "": generate_save.generate_save(database,qe_save,y_dir,scheduler) + if qe_save != "": generate_save.generate_save(database,qe_save,y_dir,scheduler,noinit=True) #check if gkkp databases are already present if os.path.isfile('%s/SAVE/ndb.elph_gkkp'%database) or os.path.isfile('%s/SAVE/ndb.elph_gkkp_expanded'%database): @@ -50,7 +51,9 @@ def generate_gkkp(database,qe_save,elph_save,y_dir,scheduler): yamboph_run.run() yph = YamboIn.from_runlevel('-gkkp',executable=ypp_ph,filename=filnm2,folder=database) - #yph.arguments.append('GkkpExpand') + if expand: + yph.arguments.append('GkkpExpand') + print(' expanding gkkp in the full BZ') yph['DBsPATH'] = "./elph_dir" if os.path.isfile('%s/s.dbph_bare_000001'%elph_save): print(' reading also bare gkkp') @@ -60,7 +63,7 @@ def generate_gkkp(database,qe_save,elph_save,y_dir,scheduler): yppph_run = scheduler() yppph_run.add_command('cd %s ; %s -F %s; cd -'%(database,ypp_ph,filnm2)) yppph_run.run() - if not os.path.isfile('%s/SAVE/ndb.elph_gkkp'%database): + if ( not os.path.isfile('%s/SAVE/ndb.elph_gkkp'%database) ) and ( not os.path.isfile('%s/SAVE/ndb.elph_gkkp_expanded'%database) ): print('[ERROR] ndb.elph_gkkp databases not created. Check the logs.') if __name__ == "__main__": @@ -68,13 +71,15 @@ def generate_gkkp(database,qe_save,elph_save,y_dir,scheduler): parser.add_argument('-nscf','--nscf_dir', type=str, default="", help=' Path to nscf save folder') parser.add_argument('-elph','--elph_dir', type=str,help=' Path to elph_dir folder',required=True) parser.add_argument('-y','--yambo_dir', type=str, default="", help=' Path to yambo executables') + parser.add_argument('-e','--expand', action="store_true", help="Expand GKKP") args = parser.parse_args() nscf_dir = args.nscf_dir elph_dir = args.elph_dir yambo_dir = args.yambo_dir + expand = args.expand database = './' scheduler = Scheduler.factory - generate_gkkp(database,nscf_dir,elph_dir,yambo_dir,scheduler) + generate_gkkp(database,nscf_dir,elph_dir,yambo_dir,expand,scheduler) diff --git a/scripts/yambopy b/scripts/yambopy index 4da11c71..0bcd2970 100755 --- a/scripts/yambopy +++ b/scripts/yambopy @@ -368,6 +368,7 @@ class GkkpCmd(Cmd): -nscf, --nscf_dir -> Path to nscf save folder -elph, --elph_dir -> Path to elph_dir folder -y, --yambo_dir -> Path to yambo executables + -e, --expand -> Expand gkkp databases """ def __init__(self,args): #check for args @@ -379,17 +380,19 @@ class GkkpCmd(Cmd): parser.add_argument('-nscf','--nscf_dir', type=str, default="", help=' Path to nscf save folder') parser.add_argument('-elph','--elph_dir', type=str,help=' Path to elph_dir folder',required=True) parser.add_argument('-y','--yambo_dir', default="", type=str,help=' Path to yambo executables') + parser.add_argument('-e','--expand', action="store_true", help="Expand GKKP") args = parser.parse_args(args) nscf_dir = args.nscf_dir elph_dir = args.elph_dir yambo_dir = args.yambo_dir + expand = args.expand database = './' scheduler = Scheduler.factory #call gkkp - gkkp.generate_gkkp(database,nscf_dir,elph_dir,yambo_dir,scheduler) + gkkp.generate_gkkp(database,nscf_dir,elph_dir,yambo_dir,expand,scheduler) class SaveCmd(Cmd): """ diff --git a/yambopy/rt/rt_setup.py b/yambopy/rt/rt_setup.py index 5439d152..dda56e68 100644 --- a/yambopy/rt/rt_setup.py +++ b/yambopy/rt/rt_setup.py @@ -135,6 +135,11 @@ def FixSymm_with_elph(self,database,elph_path): yamboph_run.run() yph = YamboIn.from_runlevel('-gkkp',executable=self.ypp_ph,filename=filnmph,folder=database) + #add bare couplings if present + if os.path.isfile('%s/elph_dir/s.dbph_bare_000001'%database): + print(' reading also bare gkkp') + yph.arguments.append('GkkpReadBare') + # yph.arguments.append('GkkpExpand') yph['DBsPATH'] = "./elph_dir" yph.write('%s/%s'%(database,filnmph)) From 2d910e007d768d006c991a523526eac651df9a89 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Tue, 27 Oct 2020 13:40:14 +0100 Subject: [PATCH 185/497] Added yambopy/common section with unified SAVE generation driver. Starting testing --- yambopy/__init__.py | 3 + yambopy/common/__init__.py | 8 + yambopy/common/save_generation.py | 237 ++++++++++++++++++++++++++++++ 3 files changed, 248 insertions(+) create mode 100644 yambopy/common/__init__.py create mode 100644 yambopy/common/save_generation.py diff --git a/yambopy/__init__.py b/yambopy/__init__.py index fb6a3dfd..b131c564 100644 --- a/yambopy/__init__.py +++ b/yambopy/__init__.py @@ -82,5 +82,8 @@ class yambopyenv(): #doublegrid files from yambopy.double_grid.dg_convergence import * +#common files +from yambopy.common.save_generation import * + #data from yambopy.data import * diff --git a/yambopy/common/__init__.py b/yambopy/common/__init__.py new file mode 100644 index 00000000..271bc9e9 --- /dev/null +++ b/yambopy/common/__init__.py @@ -0,0 +1,8 @@ +# Copyright (C) 2018, Henrique Miranda +# All rights reserved. +# +# This file is part of yambopy +# +""" +submodule with classes to generate yambo SAVE folders +""" diff --git a/yambopy/common/save_generation.py b/yambopy/common/save_generation.py new file mode 100644 index 00000000..da574431 --- /dev/null +++ b/yambopy/common/save_generation.py @@ -0,0 +1,237 @@ +import os +from yambopy import * +from schedulerpy import * + +class Create_YamboSave(): + """ + Driver for the generation of the yambo SAVE folder + + Must be run outside the folder where the nscf calculation took place. + + It contains: CASES: + - get_SAVE function to generate basic p2y+yambo SAVE -------------------> save_type='simple' [default] + - logic to generate more advanced SAVEs as : + + -- fixsymm (for real-time calculations) --------------------------> save_type='fixsymm' [turned on by field_dir] + -- elph (for electron-phonon calculations) ---------------------> save_type='elph' [turned on by elph_path] + -- combinations of the above, including: + + --- expansion of elph matrix elements -------------------------> save_type='expanded_elph' + --- fixsymm with elph matrix elements -------------------------> save_type='fixsymm+elph' + --- reading of bare elph matrix elements (always when found) + + Example of use: + + TO BE FILLED + + Generate a SAVE file with reduced symmetries: + + .. code-block:: python + + YamboRTSetup(FIELD_direction,QE_prefix,nscf=nscf_path,database=save_path) + + Include electron-phonon matrix elements: + + .. code-block:: python + + YamboRTSetup(FIELD_direction,QE_prefix,nscf=nscf_path,database=save_path,elph=elph_path) + + """ + def __init__(self,prefix,nscf='./nscf',database='./database',save_type='simple',field_dir=None,elph_path=None,MaxGvecs=None,yambo_exec_path=''): + + list_of_possibilities = ['simple','elph','expanded_elph','fixsymm','fixsymm+elph'] + + if not os.path.isdir(database): os.mkdir(database) + + #Global variables + self.scheduler = Scheduler.factory + self.MaxGvecs = MaxGvecs + self.prefix = prefix + + #Yambo executables + if yambo_exec_path != '': yambo_exec_path+='/' + self.yambo = yambo_exec_path + 'yambo' + self.yambo_rt = yambo_exec_path + 'yambo_rt' + self.yambo_ph = yambo_exec_path + 'yambo_ph' + self.p2y = yambo_exec_path + 'p2y' + self.ypp = yambo_exec_path + 'ypp' + self.ypp_ph = yambo_exec_path + 'ypp_ph' + + # Logic-important variables + self.elph_path = elph_path + self.field_dir = field_dir + self.save_type = save_type + + #Start IO + self.yf = YamboIO(out_name='YAMBOPY_SAVEsetup.log',out_path=database,print_to_shell=True) + self.yf.IO_start() + + # [1] Logic to determine which SAVE to generate + self.which_SAVE() + # Up to this point we have save_type, field_dir and elph_path set correctly + + # [2] Generate SAVE + if self.save_type=='simple' or self.save_type not in list_of_possibilities: + # [2a] Standard SAVE already initialized + self.get_SAVE(nscf,database) + else: + # [2b] Standard SAVE not initialised + self.get_SAVE(nscf,database,noinit=True) + + # [3] Additional operations + if self.save_type=='elph' + # [3a] SAVE including ndb.elph_gkkp databases + self.get_SAVE_elph() + elif self.save_type=='expanded_elph' + # [3b] SAVE including expanded ndb.elph_gkkp_expanded databases + self.get_SAVE_elph(expand=True) + elif self.save_type=='fixsymm' + # [3c] SAVE with symmetries removed according to an external field + self.get_SAVE_fixsymm(database) + elif self.save_type=='fixsymm+elph' + # [3d] SAVE in cases [3c]+[3b] + self.get_SAVE_fixsymm(database,with_elph=True) + else: + raise ValueError('No suitable save_type found. See docstring for information on avalaible save types.') + + #End IO + self.yf.IO_close() + + def which_SAVE(): + """ + Set logicals for execution + """ + if self.save_type[:3]=='fix' and self.field_dir is None: + self.yf.msg('Field direction not specified, setting it to [1,0,0].') + self.field_dir = [1,0,0] + + if self.field_dir is not None and self.save_type[:3]!='fix': + self.yf.msg('External field found: fixsymm turned on.') + self.save_type='fixsymm' + + if self.save_type[-4:]=='elph' and self.elph_path is None: + try: os.isdir('./elph_dir') or os.isfile('./elph_dir') + except: raise FileNotFoundError('elph_dir directory not specified.') + + if self.elph_path is not None and self.save_type[-4:]!='elph': + self.yf.msg('elph_dir path found: elph turned on.') + if self.save_type=='fixsymm': self.save_type='fixsymm+elph' + else: self.save_type='elph' + + def get_SAVE(self,nscf,database,noinit=False): + """ + Generate SAVE folder from QE nscf calculation + """ + qe_save = '%s/%s.save'%(nscf,self.prefix) + #check if the nscf cycle is present + if os.path.isdir(qe_save): + self.yf.msg('nscf calculation found!') + else: + self.yf.msg('nscf calculation not found!') + raise FileNotFoundError('nscf calculation not found!') + + #check if the SAVE folder is present + if os.path.isdir('%s/SAVE'%database): + self.yf.msg('SAVE database found!') + + #generate SAVE + if not os.path.isdir('%s/SAVE'%database): + self.yf.msg('preparing yambo RT database') + p2y_run = self.scheduler() + p2y_run.add_command('mkdir -p %s'%database) + p2y_run.add_command('cd %s; %s > p2y.log ; cd -'%(qe_save,self.p2y)) + if not noinit: p2y_run.add_command('cd %s; %s > yambo.log ; cd -'%(qe_save,self.yambo)) + p2y_run.add_command('cd %s; mv SAVE %s ; cd -'%(qe_save,database)) + p2y_run.run() + + def get_SAVE_elph(self,database,expand=False,filnm1='setup.in'): + """ + Add gkkp from dfpt calculation to original SAVE folder + """ + + gkkp_dbs = 'ndb.elph_gkkp' + if expand: gkkp_dbs+='_expanded' + + #check if gkkp databases are already present + if os.path.isfile('%s/SAVE/%s'%(database,gkkp_dbs)): + self.yf.msg('gkkp already present.') + else: + #check if the elph_dir folder is present + try: os.path.isfile('%s/elph_dir/s.dbph_000001'%self.elph_path) + except: raise FileNotFoundError('problem with dbph databases at %s/elph_dir'%self.elph_path) + else: + self.yf.msg('Reading gkkp') + + filnm2 = 'gkkp.in' + + # Initialisation using yambo_ph + y1 = YamboIn.from_runlevel('-i -V RL',executable=self.yambo_ph,filename=filnm1,folder=database) + y1.arguments.append('BSEscatt') + if self.MaxGvecs is not None: y1['MaxGvecs'] = self.MaxGvecs + y1.write('%s/%s'%(database,filnm1)) + yamboph_run = scheduler() + if not os.path.islink('%s/elph_dir'%database): yamboph_run.add_command('cd %s ; ln -s %s . ; cd -'%(database,self.elph_path)) + yamboph_run.add_command('cd %s ; %s -F %s -J ./elph_dir ; cd -'%(database,self.yambo_ph,filnm1)) + yamboph_run.run() + + # Reading and expansion of gkkp + yph = YamboIn.from_runlevel('-gkkp',executable=self.ypp_ph,filename=filnm2,folder=database) + if expand: + yph.arguments.append('GkkpExpand') + self.yf.msg(' expanding gkkp in the full BZ') + yph['DBsPATH'] = "./elph_dir" + + # Check if bare gkkp are present + if os.path.isfile('%s/elph_dir/s.dbph_bare_000001'%self.elph_path): + self.yf.msg(' reading also bare gkkp') + yph.arguments.append('GkkpReadBare') + yph.write('%s/%s'%(database,filnm2)) + + yppph_run = scheduler() + yppph_run.add_command('cd %s ; %s -F %s; cd -'%(database,ypp_ph,filnm2)) + yppph_run.run() + + if not os.path.isfile('%s/SAVE/%s'%(database,gkkp_dbs)): + self.yf.msg('[ERROR] %s databases not created. Check the logs.'%gkkp_dbs) + raise FileNotFoundError('%s databases not created. Check the logs.'%gkkp_dbs) + + def get_SAVE_fixsymm(self,database,with_elph=False): + """ + Generate SAVE folder with reduced symmetries starting from original SAVE + """ + filnm1 = 'setup.in' + filnm2 = 'fixsymm.in' + #check if symmetries have been removed + if os.path.isdir('%s/FixSymm'%database): + self.yf.msg('FixSymm folder found!') + if not os.path.isdir('%s/FixSymm'%database): + + if not with_elph: + # Initialisation using yambo_rt + y1 = YamboIn.from_runlevel('-i -V RL',executable=self.yambo_rt,filename=filnm1,folder=database) + if self.MaxGvecs is not None: y1['MaxGvecs'] = self.MaxGvecs + y1.write('%s/%s'%(database,filnm1)) + yambort_run = self.scheduler() + yambort_run.add_command('cd %s ; %s -F %s; cd -'%(database,self.yambo_rt,filnm1)) + yambort_run.run() + else: + # Get expanded gkkp + self.get_SAVE_elph(database,expand=True,filnm1=filnm1) + + # Removing symmetries + self.yf.msg('Removing symmetries') + y2 = YamboIn.from_runlevel('-y',executable=self.ypp,filename=filnm2,folder=database) + y2['Efield1']=self.field_dir + y2.arguments.append('RmTimeRev') + y2.write('%s/%s'%(database,filnm2)) + ypp_run = self.scheduler() + ypp_run.add_command('cd %s ; %s -F %s ; cd -'%(database,self.ypp,filnm2)) + + # Re-initialisation + if not with_elph: + ypp_run.add_command('cd %s/FixSymm ; %s ; cd -'%(database,self.yambo_rt)) + else: + ypp_run.add_command('cd %s/FixSymm/SAVE ; mv ../../SAVE/ndb.elph_gkkp_expanded* . ; cd -'%database) + ypp_run.add_command('cd %s/FixSymm ; cp ../%s . ; cd -'%(database,filnm1)) + ypp_run.add_command('cd %s/FixSymm ; %s -F %s -J SAVE ; cd -'%(database,self.yambo_ph,filnm1)) + ypp_run.run() From 03e452dc7a6f3717fab7fd511f3525a565eee0e4 Mon Sep 17 00:00:00 2001 From: palful Date: Tue, 27 Oct 2020 16:48:39 +0100 Subject: [PATCH 186/497] Fixed bugs and reworked logic in save_generation.py --- setup.py | 1 + yambopy/common/save_generation.py | 158 +++++++++++++++++++++--------- 2 files changed, 110 insertions(+), 49 deletions(-) diff --git a/setup.py b/setup.py index 4091e263..61a5114d 100644 --- a/setup.py +++ b/setup.py @@ -9,6 +9,7 @@ 'yambopy.data', 'yambopy.plot', 'yambopy.tools', + 'yambopy.common', 'qepy', 'materials', 'schedulerpy', diff --git a/yambopy/common/save_generation.py b/yambopy/common/save_generation.py index da574431..a1737d34 100644 --- a/yambopy/common/save_generation.py +++ b/yambopy/common/save_generation.py @@ -2,39 +2,44 @@ from yambopy import * from schedulerpy import * -class Create_YamboSave(): +class CreateYamboSave(): """ - Driver for the generation of the yambo SAVE folder + Generation of any type of yambo SAVE folder Must be run outside the folder where the nscf calculation took place. It contains: CASES: - - get_SAVE function to generate basic p2y+yambo SAVE -------------------> save_type='simple' [default] - - logic to generate more advanced SAVEs as : + - function to generate basic p2y+yambo SAVE ----------------------------> save_type='simple' [default] + - functions to generate more advanced SAVEs as : - -- fixsymm (for real-time calculations) --------------------------> save_type='fixsymm' [turned on by field_dir] - -- elph (for electron-phonon calculations) ---------------------> save_type='elph' [turned on by elph_path] + -- fixsymm (for real-time calculations) --------------------------> save_type='fixsymm' [also turned on by field_dir] + -- elph (for electron-phonon calculations) ---------------------> save_type='elph' [also turned on by elph_path] -- combinations of the above, including: --- expansion of elph matrix elements -------------------------> save_type='expanded_elph' --- fixsymm with elph matrix elements -------------------------> save_type='fixsymm+elph' --- reading of bare elph matrix elements (always when found) - Example of use: + Cases supported: + - simple, elph, expanded_elph, fixsymm, fixsymm+elph + + Additional relevant variables: + - elph_path : path of dfpt electron-phonon databases + - field_dir : direction of incoming external field - TO BE FILLED - - Generate a SAVE file with reduced symmetries: - - .. code-block:: python - - YamboRTSetup(FIELD_direction,QE_prefix,nscf=nscf_path,database=save_path) - - Include electron-phonon matrix elements: + Examples of use: + + :: Generate a SAVE file: + + CreateYamboSave(prefix,save_type='simple',nscf=nscf_dir,database=save_dir,yambo_exec_path=yambo_bin) - .. code-block:: python + :: Generate a SAVE file with reduced symmetries: - YamboRTSetup(FIELD_direction,QE_prefix,nscf=nscf_path,database=save_path,elph=elph_path) + CreateYamboSave(prefix,save_type='fixsymm',field_dir=[1,0,0]) + + :: Generate a SAVE file with expanded elph matrix elements: + + CreateYamboSave(prefix,save_type='expanded_elph',elph_path=elph_dir) """ def __init__(self,prefix,nscf='./nscf',database='./database',save_type='simple',field_dir=None,elph_path=None,MaxGvecs=None,yambo_exec_path=''): @@ -79,16 +84,16 @@ def __init__(self,prefix,nscf='./nscf',database='./database',save_type='simple', self.get_SAVE(nscf,database,noinit=True) # [3] Additional operations - if self.save_type=='elph' + if self.save_type=='elph': # [3a] SAVE including ndb.elph_gkkp databases - self.get_SAVE_elph() - elif self.save_type=='expanded_elph' + self.get_SAVE_elph(database) + elif self.save_type=='expanded_elph': # [3b] SAVE including expanded ndb.elph_gkkp_expanded databases - self.get_SAVE_elph(expand=True) - elif self.save_type=='fixsymm' + self.get_SAVE_elph(database,expand=True) + elif self.save_type=='fixsymm': # [3c] SAVE with symmetries removed according to an external field self.get_SAVE_fixsymm(database) - elif self.save_type=='fixsymm+elph' + elif self.save_type=='fixsymm+elph': # [3d] SAVE in cases [3c]+[3b] self.get_SAVE_fixsymm(database,with_elph=True) else: @@ -97,26 +102,81 @@ def __init__(self,prefix,nscf='./nscf',database='./database',save_type='simple', #End IO self.yf.IO_close() - def which_SAVE(): + def which_SAVE(self): """ - Set logicals for execution + Set logicals for execution. + + This lengthy function serves only one purpose: + instruct the code about what to do if the user gives sloppy inputs; by default it tries to be as generous as possible. """ - if self.save_type[:3]=='fix' and self.field_dir is None: - self.yf.msg('Field direction not specified, setting it to [1,0,0].') - self.field_dir = [1,0,0] - - if self.field_dir is not None and self.save_type[:3]!='fix': - self.yf.msg('External field found: fixsymm turned on.') - self.save_type='fixsymm' - - if self.save_type[-4:]=='elph' and self.elph_path is None: - try: os.isdir('./elph_dir') or os.isfile('./elph_dir') - except: raise FileNotFoundError('elph_dir directory not specified.') - - if self.elph_path is not None and self.save_type[-4:]!='elph': - self.yf.msg('elph_dir path found: elph turned on.') - if self.save_type=='fixsymm': self.save_type='fixsymm+elph' - else: self.save_type='elph' + + elph_is_there = os.path.isdir('./elph_dir') or os.path.isfile('./elph_dir') + + # The user has not specified elph_path and field_dir but may have set a save_type that requires them + if self.elph_path is None and self.field_dir is None: + if self.save_type=='simple': + self.yf.msg('## Creating standard SAVE ##') + elif self.save_type=='elph': + if not elph_is_there: raise FileNotFoundError('elph_dir directory not specified.') + else: self.yf.msg('## Creating SAVE with electron-phonon databases ##') + elif self.save_type=='expanded_elph': + if not elph_is_there: raise FileNotFoundError('elph_dir directory not specified.') + else: self.yf.msg('## Creating SAVE with expanded electron-phonon databases ##') + elif self.save_type=='fixsymm': + self.yf.msg('## Creating SAVE with fixed symmetry ##') + self.yf.msg('Field direction not specified, setting it to [1,0,0].') + self.field_dir = [1,0,0] + elif self.save_type=='fixsymm+elph': + if not elph_is_there: raise FileNotFoundError('elph_dir directory not specified.') + else: self.yf.msg('## Creating SAVE with fixed symmetry and expanded electron-phonon databases ##') + self.yf.msg('Field direction not specified, setting it to [1,0,0].') + self.field_dir = [1,0,0] + + # The user has specified both elph_path and field_dir but may have set an inconsistent save_type + elif self.elph_path is not None and self.field_dir is not None: + if self.save_type in ['simple','elph','expanded_elph','fixsymm']: + self.yf.msg('## Creating SAVE with fixed symmetry and expanded electron-phonon databases ##') + self.save_type='fixsymm+elph' + elif self.save_type=='fixsymm+elph': + self.yf.msg('## Creating SAVE with fixed symmetry and expanded electron-phonon databases ##') + + # The user has specified only field_dir but may have set an inconsistent save_type + elif self.elph_path is None and self.field_dir is not None: + if self.save_type=='simple': + self.yf.msg('## Creating SAVE with fixed symmetry ##') + self.save_type='fixsymm' + elif self.save_type in ['elph','expanded_elph']: + if not elph_is_there: raise FileNotFoundError('elph_dir directory not specified.') + else: self.yf.msg('## Creating SAVE with fixed symmetry and expanded electron-phonon databases ##') + self.save_type='fixsymm+elph' + elif self.save_type=='fixsymm': + self.yf.msg('## Creating SAVE with fixed symmetry ##') + elif self.save_type=='fixsymm+elph': + if not elph_is_there: + self.yf.msg('[WARNING]: elph_dir directory not specified') + self.yf.msg('## Creating SAVE with fixed symmetry (but no elph databases) ##') + self.save_type='fixsymm' + else: + self.yf.msg('## Creating SAVE with fixed symmetry and expanded electron-phonon databases ##') + + # The user has specified only elph_path but may have set an inconsistent save_type + elif self.elph_path is not None and self.field_dir is None: + if self.save_type=='simple': + self.yf.msg('## Creating SAVE with electron-phonon databases ##') + self.save_type='elph' + elif self.save_type=='elph': + self.yf.msg('## Creating SAVE with electron-phonon databases ##') + elif self.save_type=='expanded_elph': + self.yf.msg('## Creating SAVE with expanded electron-phonon databases ##') + elif self.save_type=='fixsymm': + self.yf.msg('## Creating SAVE with fixed symmetry and expanded electron-phonon databases ##') + self.yf.msg('Field direction not specified, setting it to [1,0,0].') + self.field_dir = [1,0,0] + self.save_type='fixsymm+elph' + elif self.save_type=='fixsymm+elph': + self.yf.msg('## Creating SAVE with fixed symmetry and expanded electron-phonon databases ##') + self.yf.msg('Field direction not specified, setting it to [1,0,0].') + self.field_dir = [1,0,0] def get_SAVE(self,nscf,database,noinit=False): """ @@ -136,7 +196,7 @@ def get_SAVE(self,nscf,database,noinit=False): #generate SAVE if not os.path.isdir('%s/SAVE'%database): - self.yf.msg('preparing yambo RT database') + self.yf.msg('preparing yambo database') p2y_run = self.scheduler() p2y_run.add_command('mkdir -p %s'%database) p2y_run.add_command('cd %s; %s > p2y.log ; cd -'%(qe_save,self.p2y)) @@ -157,8 +217,8 @@ def get_SAVE_elph(self,database,expand=False,filnm1='setup.in'): self.yf.msg('gkkp already present.') else: #check if the elph_dir folder is present - try: os.path.isfile('%s/elph_dir/s.dbph_000001'%self.elph_path) - except: raise FileNotFoundError('problem with dbph databases at %s/elph_dir'%self.elph_path) + if not os.path.isfile('%s/elph_dir/s.dbph_000001'%self.elph_path): + raise FileNotFoundError('problem with dbph databases at %s/elph_dir'%self.elph_path) else: self.yf.msg('Reading gkkp') @@ -169,8 +229,8 @@ def get_SAVE_elph(self,database,expand=False,filnm1='setup.in'): y1.arguments.append('BSEscatt') if self.MaxGvecs is not None: y1['MaxGvecs'] = self.MaxGvecs y1.write('%s/%s'%(database,filnm1)) - yamboph_run = scheduler() - if not os.path.islink('%s/elph_dir'%database): yamboph_run.add_command('cd %s ; ln -s %s . ; cd -'%(database,self.elph_path)) + yamboph_run = self.scheduler() + if not os.path.islink('%s/elph_dir'%database): yamboph_run.add_command('cd %s ; ln -s %s/elph_dir . ; cd -'%(database,self.elph_path)) yamboph_run.add_command('cd %s ; %s -F %s -J ./elph_dir ; cd -'%(database,self.yambo_ph,filnm1)) yamboph_run.run() @@ -187,8 +247,8 @@ def get_SAVE_elph(self,database,expand=False,filnm1='setup.in'): yph.arguments.append('GkkpReadBare') yph.write('%s/%s'%(database,filnm2)) - yppph_run = scheduler() - yppph_run.add_command('cd %s ; %s -F %s; cd -'%(database,ypp_ph,filnm2)) + yppph_run = self.scheduler() + yppph_run.add_command('cd %s ; %s -F %s; cd -'%(database,self.ypp_ph,filnm2)) yppph_run.run() if not os.path.isfile('%s/SAVE/%s'%(database,gkkp_dbs)): From c177025c8a64dd18621e072a889934b051ead4ae Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Tue, 27 Oct 2020 17:13:00 +0100 Subject: [PATCH 187/497] Fixing tutorials --- tutorial/real-time/prepare_rt.py | 3 ++- yambopy/common/save_generation.py | 2 +- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/tutorial/real-time/prepare_rt.py b/tutorial/real-time/prepare_rt.py index 0cd9a30c..3cf50283 100644 --- a/tutorial/real-time/prepare_rt.py +++ b/tutorial/real-time/prepare_rt.py @@ -14,4 +14,5 @@ parser.print_help() sys.exit(1) - YamboRTSetup(args.field_direction,args.prefix) + CreateYamboSave(args.prefix,field_dir=args.field_direction,database='/Users/fulvio.paleari/software/whypy/yambo-whypy-devel/tutorial/real-time/database') + #YamboRTSetup(args.field_direction,args.prefix) diff --git a/yambopy/common/save_generation.py b/yambopy/common/save_generation.py index a1737d34..a3a77f04 100644 --- a/yambopy/common/save_generation.py +++ b/yambopy/common/save_generation.py @@ -201,7 +201,7 @@ def get_SAVE(self,nscf,database,noinit=False): p2y_run.add_command('mkdir -p %s'%database) p2y_run.add_command('cd %s; %s > p2y.log ; cd -'%(qe_save,self.p2y)) if not noinit: p2y_run.add_command('cd %s; %s > yambo.log ; cd -'%(qe_save,self.yambo)) - p2y_run.add_command('cd %s; mv SAVE %s ; cd -'%(qe_save,database)) + p2y_run.add_command('mv %s/SAVE %s/'%(qe_save,database)) p2y_run.run() def get_SAVE_elph(self,database,expand=False,filnm1='setup.in'): From 42e961c58be985304dfd2af34d80d16375e8afe8 Mon Sep 17 00:00:00 2001 From: palful Date: Tue, 27 Oct 2020 17:24:33 +0100 Subject: [PATCH 188/497] Updated tutorials and removed old classes. CreateYamboSave implementation finished. --- tutorial/real-time/prepare_rt.py | 3 +- yambopy/__init__.py | 1 - yambopy/double_grid/dg_setup.py | 86 ------ yambopy/rt/OLD_rt_timestep_optimize.py | 369 ------------------------- yambopy/rt/rt_setup.py | 164 ----------- 5 files changed, 1 insertion(+), 622 deletions(-) delete mode 100644 yambopy/double_grid/dg_setup.py delete mode 100644 yambopy/rt/OLD_rt_timestep_optimize.py delete mode 100644 yambopy/rt/rt_setup.py diff --git a/tutorial/real-time/prepare_rt.py b/tutorial/real-time/prepare_rt.py index 3cf50283..cb7bdd94 100644 --- a/tutorial/real-time/prepare_rt.py +++ b/tutorial/real-time/prepare_rt.py @@ -14,5 +14,4 @@ parser.print_help() sys.exit(1) - CreateYamboSave(args.prefix,field_dir=args.field_direction,database='/Users/fulvio.paleari/software/whypy/yambo-whypy-devel/tutorial/real-time/database') - #YamboRTSetup(args.field_direction,args.prefix) + CreateYamboSave(args.prefix,field_dir=args.field_direction) diff --git a/yambopy/__init__.py b/yambopy/__init__.py index b131c564..d9ead065 100644 --- a/yambopy/__init__.py +++ b/yambopy/__init__.py @@ -76,7 +76,6 @@ class yambopyenv(): #realtime files from yambopy.rt.rt_movie import * -from yambopy.rt.rt_setup import * from yambopy.rt.rt_timestep_optimize import * #doublegrid files diff --git a/yambopy/double_grid/dg_setup.py b/yambopy/double_grid/dg_setup.py deleted file mode 100644 index 09ce20b1..00000000 --- a/yambopy/double_grid/dg_setup.py +++ /dev/null @@ -1,86 +0,0 @@ -import os -from yambopy import * -from schedulerpy import * - -class YamboRTSetup(): - """ - Class to run the setup for RT calculations. - - Must be run outside the folder where the nscf calculation took place. - - Example of use: - - Generate a SAVE file with reduced symmetries: - - .. code-block:: python - - YamboRTSetup(FIELD_direction,QE_prefix,nscf=nscf_path,database=save_path) - - TO DO: make it a command-line tool - """ - def __init__(self,field_dir,prefix,nscf='nscf',database='database',MaxGvecs=None,yambo_rt='yambo_rt',p2y='p2y',ypp='ypp'): - - self.scheduler = Scheduler.factory - self.field_dir = field_dir - self.MaxGvecs = MaxGvecs - self.prefix = prefix - self.yambo_rt = yambo_rt - self.p2y = p2y - self.ypp = ypp - - self.initialize_SAVE(nscf,database) - self.FixSymm(database) - - def initialize_SAVE(self,nscf,database): - """ - Generate SAVE folder from QE nscf calculation - """ - qe_save = '%s/%s.save'%(nscf,self.prefix) - #check if the nscf cycle is present - if os.path.isdir(qe_save): - print('nscf calculation found!') - else: - print('nscf calculation not found!') - exit() - - #check if the SAVE folder is present - if os.path.isdir('%s/SAVE'%database): - print('SAVE database found!') - if not os.path.isdir('%s/SAVE'%database): - print('preparing yambo RT database') - if os.path.isfile('%s/data-file.xml'%qe_save): qe_xml = 'data-file.xml' - if os.path.isfile('%s/data-file-schema.xml'%qe_save): qe_xml = 'data-file-schema.xml' - p2y_run = self.scheduler() - p2y_run.add_command('mkdir -p %s'%database) - p2y_run.add_command('cd %s; %s -F %s > p2y.log'%(qe_save,self.p2y,qe_xml)) - p2y_run.add_command('mv SAVE ../../%s'%database) - p2y_run.run() - - def FixSymm(self,database): - """ - Generate SAVE folder with reduced symmetries starting from original SAVE - """ - filnm1 = 'setup.in' - filnm2 = 'fixsymm.in' - #check if symmetries have been removed - if os.path.isdir('%s/FixSymm'%database): - print('FixSymm folder found!') - if not os.path.isdir('%s/FixSymm'%database): - print('Removing symmetries') - y1 = YamboIn.from_runlevel('-i -V RL',executable=self.yambo_rt,filename=filnm1,folder=database) - if self.MaxGvecs is not None: - y1['MaxGvecs'] = self.MaxGvecs - y1.write('%s/%s'%(database,filnm1)) - yambort_run = self.scheduler() - yambort_run.add_command('cd %s ; %s -F %s; cd ../'%(database,self.yambo_rt,filnm1)) - yambort_run.run() - - y2 = YamboIn.from_runlevel('-y',executable=self.ypp,filename=filnm2,folder=database) - y2['Efield1']=self.field_dir - y2.arguments.append('RmTimeRev') - y2.write('%s/%s'%(database,filnm2)) - - ypp_run = self.scheduler() - ypp_run.add_command('cd %s ; %s -F %s ; cd ../'%(database,self.ypp,filnm2)) - ypp_run.add_command('cd %s/FixSymm ; %s ; cd ../../'%(database,self.yambo_rt)) - ypp_run.run() diff --git a/yambopy/rt/OLD_rt_timestep_optimize.py b/yambopy/rt/OLD_rt_timestep_optimize.py deleted file mode 100644 index aa4c23f5..00000000 --- a/yambopy/rt/OLD_rt_timestep_optimize.py +++ /dev/null @@ -1,369 +0,0 @@ -from yambopy import * -from schedulerpy import * -import os -overflow = 1e8 - -def int_round(value): - return int(round(value)) - -def is_exactly_divisible(num,den,step=0): - num_test = num - step - if num_test % den ==0: - return num_test,step - else: - step_new = step+1 - return is_exactly_divisible(num,den,step=step_new) - -def relative_error(values,reference,tol): - """ - Computes relative error (as deviation from reference) of values. - """ - err = 0. - for iv,value in enumerate(values): - err_tmp = ( (value-reference[iv])/tol )**2. - err += err_tmp - global_error = np.sqrt( err/len(values) ) - return global_error - -class YamboRTStep_Optimize(): - """ - Class to run convergence tests for the RT time step. - - Note: time steps must be given in as units. - - Example of use: - - .. code-block:: python - - YamboRTStep_Optimize(input_path,SAVE_path,RUN_path,TStep_MAX,TStep_increase,NSimulations) - - TO DO: - (2) New tests for polarization - """ - - def __init__(self,input_path='./yambo.in',SAVE_path='./SAVE',RUN_path='./RT_time-step_optimize',yambo_rt='yambo_rt',TSteps_min_max=[5,50],NSimulations=5,db_manager=True,tol_eh=1e-4,tol_pol=1e-4): - - self.scheduler = Scheduler.factory - input_path, input_name = input_path.rsplit('/',1) - self.yin = YamboIn.from_file(filename=input_name,folder=input_path) - self.RUN_path = RUN_path - self.yambo_rt = yambo_rt - - self.ref_time = 30. #Simulation duration (fs) after field ends. HARDCODED. - self.TSteps_min_max = TSteps_min_max - self.NSimulations = NSimulations - self.tol_eh = tol_eh - self.tol_pol= tol_pol - - self.create_folder_structure(SAVE_path) - - self.yf = YamboIO(out_name='YAMBOPY_RTStepConvergence.log',out_path=self.RUN_path,print_to_shell=True) - self.yf.IO_start() - - self.COMPUTE_dipoles() - conv = self.FIND_values() - self.RUN_convergence(conv) - - self.ANALYSE_output() - self.PLOT_output() - - self.yf.IO_close() - - def create_folder_structure(self,SAVE_path): - - if not os.path.isdir(self.RUN_path): - shell = self.scheduler() - shell.add_command('mkdir -p %s'%self.RUN_path) - shell.add_command('cd %s ; ln -s ../%s . ; cd ..'%(self.RUN_path,SAVE_path)) - shell.run() - shell.clean() - - if not os.path.islink('%s/SAVE'%self.RUN_path): - shell = self.scheduler() - shell.add_command('cd %s ; ln -s ../%s . ; cd ..'%(self.RUN_path,SAVE_path)) - shell.run() - shell.clean() - - def FIND_values(self): - """ - Determine time step values to be run and simulation lengths. - """ - - #Check which laser is used - if self.yin['Field1_kind']=="DELTA": - self.yf.msg("Field kind: DELTA") - FieldTime = 0. - - if self.yin['Field1_kind']=="QSSIN": - self.yf.msg("Field kind: QSSIN") - if 'Field1_FWHM' in self.yin.variables.keys(): - if self.yin['Field1_FWHM']==0.: - self.yf.msg("Please use the variable Field1_FWHM to set field width (not Field1_kind)") - self.yf.msg("Exiting...") - exit() - else: - self.yf.msg("Please use the variable Field1_FWHM to set field width (not Field1_Width)") - self.yf.msg("Exiting...") - exit() - self.yf.msg("with FWHM: %f %s"%(self.yin['Field1_FWHM'][0],self.yin['Field1_FWHM'][1])) - FieldTime = 6.*self.yin['Field1_FWHM'][0] - - self.yf.msg("Field direction: %s"%(str(self.yin['Field1_Dir'][0]))) - - #Set simulations duration - NETime = FieldTime + self.ref_time - self.yin['NETime'] = [ NETime, 'fs' ] - self.NETime = NETime - self.yf.msg("Total duration of simulation set to: %f fs"%NETime) - - #Set time steps - nstep = (self.TSteps_min_max[1]-self.TSteps_min_max[0])/(self.NSimulations-1.) - self.time_steps=[int_round(self.TSteps_min_max[0]+nstep*i) for i in range(self.NSimulations)] - if self.time_steps[-1] != self.TSteps_min_max[-1]: - self.TSteps_min_max[-1]==self.time_steps[-1] - conv = { 'RTstep': [ [self.time_steps[0]]+self.time_steps,'as'] } - - return conv - - def COMPUTE_dipoles(self,DIP_folder='dipoles'): - """ - Compute the dipoles once and for all: - In order for the dipoles to be compatible with a negf run - [a default optics run does not produce compatible dipoles], - the 'negf' argument is appended which causes the calculation to crash - *after* the dipoles are computed. - """ - if not os.path.isfile('%s/%s/ndb.dipoles'%(self.RUN_path,DIP_folder)): - ydipoles = YamboIn() - ydipoles.arguments.append('dipoles') - ydipoles.arguments.append('negf') - ydipoles['DIP_ROLEs'] = self.yin['DIP_ROLEs'] - ydipoles['DIP_CPU'] = self.yin['DIP_CPU'] - ydipoles['DipBands'] = self.yin['DipBands'] - ydipoles.write('%s/dipoles.in'%self.RUN_path) - self.yf.msg("Running dipoles...") - shell = self.scheduler() - shell.add_command('cd %s'%self.RUN_path) - #THIS must be replaced by a more advanced submission method - shell.add_command('%s -F dipoles.in -J %s -C %s 2> %s.log'%(self.yambo_rt,DIP_folder,DIP_folder,DIP_folder)) - shell.run() - shell.clean() - else: - self.yf.msg("Dipoles found.") - - self.DIP_folder = DIP_folder - - def RUN_convergence(self,conv): - """ - Run the yambo_rt calculations - """ - self.yf.msg("Running RT time step convergence...") - - RToutput = [] - NaN_check = [] - def run(filename): - """ Function to be called by the optimize function """ - folder = filename.split('.')[0] - folder = folder + conv.get('RTstep')[1] #Add time step units - self.yf.msg('%s %s'%(filename,folder)) - shell = self.scheduler() - shell.add_command('cd %s'%self.RUN_path) - #THIS must be replaced by a more advanced submission method - shell.add_command('%s -F %s -J %s,%s -C %s 2> %s.log'%(self.yambo_rt,filename,folder,self.DIP_folder,folder,folder)) - shell.run() - shell.clean() - - out_dir = '%s/%s'%(self.RUN_path,folder) - #Read output - RTDB = YamboRTDB(calc=out_dir) - RToutput_no_nan, NaN_test = self.check_nan(RTDB) - NaN_check.append(NaN_test) - RToutput.append(RToutput_no_nan) - - self.yf.msg("Running %d simulations for time steps from %d to %d as"%(self.NSimulations,self.TSteps_min_max[0],self.TSteps_min_max[1])) - - self.yin.optimize(conv,folder=self.RUN_path,run=run,ref_run=False) - self.RToutput = RToutput - self.NaN_check = NaN_check - - def check_nan(self,RTDB): - """ - Check computed polarizations for NaN values. - """ - NaN_test = True - # Check for NaN - if np.isnan(RTDB.polarization).any() or np.isnan(RTDB.diff_carriers).any(): - RTDB.polarization = np.nan_to_num(RTDB.polarization) #Set to zero for plots - NaN_test = False - self.yf.msg("[WARNING] Yambo produced NaN values during this run") - # Check for +/-Infinity - if np.greater(np.abs(RTDB.polarization),overflow).any(): - RTDB.polarization[np.abs(RTDB.polarization)>overflow] = 0. #Set to zero for plots - NaN_test = False - self.yf.msg("[WARNING] Yambo produced Infinity values during this run") - - return RTDB, NaN_test - - def ANALYSE_output(self): - """ - Driver to analyse output and provide a suggestion for an optimal time step. - - There are two values of tolerance: one for carriers, one for polarization - - Four increasingly stringent checks are performed: - [1] NaN and overflow check to exclude botched runs - [2] Conservation of electron number check - [3] Error check of |pol|^2 (assuming lowest time step as reference) - [4] Error check of pol along the field direction - """ - self.yf.msg("---------- ANALYSIS ----------") - list_passed = [ts for ts,sim in enumerate(self.NaN_check) if sim] - self.yf.msg("[1] NaN and overflow test:") - self.yf.msg(" Passed by %d out of %d."%(len(list_passed),self.NSimulations)) - eh_check = self.electron_conservation_test(list_passed) - list_passed = [ts for ts,sim in enumerate(eh_check) if sim] - self.yf.msg("[2] Conservation of electron number test (tol=%.0e):"%self.tol_eh) - self.yf.msg(" Passed by %d out of %d."%(len(list_passed),self.NSimulations)) - pol_sq_check = self.pol_error_test(list_passed,which_pol='pol_sq') - list_passed = [ts for ts,sim in enumerate(pol_sq_check) if sim] - self.yf.msg("[3] Error in |pol|^2 test (tol=%.0e):"%self.tol_pol) - self.yf.msg(" Passed by %d out of %d."%(len(list_passed),self.NSimulations)) - pol_x_check = self.pol_error_test(list_passed,which_pol='pol_along_field') - list_passed = [ts for ts,sim in enumerate(pol_x_check) if sim] - self.yf.msg("[4] Error in pol along field test (tol=%.0e):"%self.tol_pol) - self.yf.msg(" Passed by %d out of %d."%(len(list_passed),self.NSimulations)) - self.yf.msg(" ") - self.yf.msg("Based on the analysis, the suggested time step is: ") - if len(list_passed)==0.: - self.yf.msg("### NONE of the time step values considered passed the tests!") - self.yf.msg("### Consider decreasing the time steps and trying again.") - else: - self.yf.msg("### %d as ###"%self.time_steps[list_passed[-1]]) - self.yf.msg("------------------------------") - - def electron_conservation_test(self,sims): - """ - Tests if elements of ratio_carriers are greater than tolerance. - If any of them is, then the simulation in question has not passed the eh_test. - """ - eh_check = [] - for ts in sims: - eh_test = True - eh_carriers = np.greater(self.RToutput[ts].ratio_carriers,self.tol_eh) - if any(eh_carriers): eh_test = False - eh_check.append(eh_test) - return eh_check - - def pol_error_test(self,sims,which_pol): - """ - Bins the pol array into 5 fs intervals after the laser, computes the means - of the various bins, and compares them to the means of the reference time step. - The test is passed if all the means are within tolerance. - """ - #Set up binning for different lasers, time steps - ratio_laser = self.ref_time/self.NETime - n_bins = int(self.ref_time/5) #[WARNING] self.ret_time must be in fs and divisible by 5 - bins_average = np.zeros([len(sims),n_bins]) - for i,ts in enumerate(sims): - pol = self.RToutput[ts].polarization - if which_pol == 'pol_sq': # Test for |pol|^2 - pol_analyse = pol[0]*pol[0] + pol[1]*pol[1] + pol[2]*pol[2] - if which_pol == 'pol_along_field': # Test for pol along field - dr, _ = self.pol_along_field() - pol_analyse = pol[dr] - l_tmp = len(pol_analyse) - cut_pol = int_round((1.-ratio_laser)*l_tmp) - l_pol = len(pol_analyse[cut_pol:]) - new_l, steps = is_exactly_divisible(l_pol,n_bins) - - #Do the binning and compute the mean - bins_ts = pol_analyse[cut_pol+steps:].reshape(-1,n_bins) - bins_average[i]=bins_ts.mean(axis=0) - - #Perform the test - pol_check = [] - for i in range(len(sims)): - error = relative_error(bins_average[i],bins_average[0],self.tol_pol) - if error< 1.: pol_check.append(True) - else: pol_check.append(False) - - return pol_check - - def pol_along_field(self): - field = self.yin['Field1_Dir'] - if field[0]!=0.: dr,pol_label=[0,'pol-x'] - elif field[1]!=0.: dr,pol_label=[0,'pol-y'] - elif field[2]!=0.: dr,pol_label=[0,'pol-z'] - else: dr,pol_label=[0,'pol-x'] - return dr,pol_label - - def PLOT_output(self,save_dir='plots'): - """ - Generic plots generated by default, to be accessed by the user - """ - import matplotlib.pyplot as plt - - self.yf.msg("Plotting results.") - out_dir = '%s/%s'%(self.RUN_path,save_dir) - if not os.path.isdir(out_dir): - shell = self.scheduler() - shell.add_command('mkdir -p %s'%out_dir) - shell.run() - shell.clean() - - time_steps = self.time_steps - lwidth=0.8 - ts_colors = plt.cm.gist_rainbow(np.linspace(0.,1.,num=self.NSimulations)) - - # Plot for each time step - for ts in range(self.NSimulations): - - pol = self.RToutput[ts].polarization - pol_sq = pol[0]*pol[0] + pol[1]*pol[1] + pol[2]*pol[2] - times = np.linspace(0.,self.NETime,num=pol.shape[1]) - f, (axes) = plt.subplots(4,1,sharex=True) - axes[0].plot(times, pol[0], '-', lw=lwidth, color='blue', label='pol-x') - axes[1].plot(times, pol[1], '-', lw=lwidth, color='green', label='pol-y') - axes[2].plot(times, pol[2], '-', lw=lwidth, color='red', label='pol-z') - axes[3].plot(times, pol_sq, '-', lw=lwidth, color='orange',label='|pol|^2') - for ax in axes: - ax.axhline(0.,lw=0.5,color='gray',zorder=-5) - ax.legend(loc='upper left') - f.tight_layout() - - plt.savefig('%s/polarizations_%das.png'%(out_dir,self.time_steps[ts]),format='png',dpi=150) - - # Plot for all time steps - f, (axes) = plt.subplots(4,1,sharex=True) - for ts in range(self.NSimulations): - - label = '%das'%time_steps[ts] - pol = self.RToutput[ts].polarization - pol_sq = pol[0]*pol[0] + pol[1]*pol[1] + pol[2]*pol[2] - times = np.linspace(0.,self.NETime,num=pol.shape[1]) - axes[0].plot(times, pol[0], '-', lw=lwidth, color=ts_colors[ts], label=label) - axes[1].plot(times, pol[1], '-', lw=lwidth, color=ts_colors[ts], label=label) - axes[2].plot(times, pol[2], '-', lw=lwidth, color=ts_colors[ts], label=label) - axes[3].plot(times, pol_sq, '-', lw=lwidth, color=ts_colors[ts], label=label) - handles, labels = axes[3].get_legend_handles_labels() - for ax in axes: ax.axhline(0.,lw=0.5,color='gray',zorder=-5) - - f.legend(handles, labels, loc='center right') - f.tight_layout() - - plt.savefig('%s/polarizations_comparison.png'%out_dir,format='png',dpi=150) - - # Plot for all time steps along field direction - dr, pol_label = self.pol_along_field() - f, (axes) = plt.subplots(self.NSimulations,1,sharex=True) - for ts in range(self.NSimulations): - - pol = self.RToutput[ts].polarization - times = np.linspace(0.,self.NETime,num=pol.shape[1]) - pol_ts_label = "%s_%das"%(pol_label,time_steps[ts]) - axes[ts].plot(times, pol[dr], '-', lw=lwidth, color=ts_colors[ts], label=pol_ts_label) - for ax in axes: - ax.axhline(0.,lw=0.5,color='gray',zorder=-5) - ax.legend(loc='upper left') - f.tight_layout() - - plt.savefig('%s/polarizations_field_direction.png'%out_dir,format='png',dpi=150) - diff --git a/yambopy/rt/rt_setup.py b/yambopy/rt/rt_setup.py deleted file mode 100644 index dda56e68..00000000 --- a/yambopy/rt/rt_setup.py +++ /dev/null @@ -1,164 +0,0 @@ -import os -from yambopy import * -from schedulerpy import * - -class YamboRTSetup(): - """ - Class to run the setup for RT calculations. - - Must be run outside the folder where the nscf calculation took place. - - Example of use: - - Generate a SAVE file with reduced symmetries: - - .. code-block:: python - - YamboRTSetup(FIELD_direction,QE_prefix,nscf=nscf_path,database=save_path) - - Include electron-phonon matrix elements: - - .. code-block:: python - - YamboRTSetup(FIELD_direction,QE_prefix,nscf=nscf_path,database=save_path,elph=elph_path) - - - TO DO: - - make it a command-line tool - - add double grid support - """ - def __init__(self,field_dir,prefix,nscf='./nscf',database='./database',MaxGvecs=None,elph_path=None,yambo_rt='yambo_rt',p2y='p2y',ypp='ypp',yambo_ph='yambo_ph',ypp_ph='ypp_ph'): - - if not os.path.isdir(database): os.mkdir(database) - - self.scheduler = Scheduler.factory - self.field_dir = field_dir - self.MaxGvecs = MaxGvecs - self.prefix = prefix - self.yambo_rt = yambo_rt - self.yambo_ph = yambo_ph - self.p2y = p2y - self.ypp = ypp - self.ypp_ph = ypp_ph - - #Start IO - self.yf = YamboIO(out_name='YAMBOPY_RTsetup.log',out_path=database,print_to_shell=True) - self.yf.IO_start() - - self.initialize_SAVE(nscf,database) - if elph_path is None: self.FixSymm(database) - else: self.FixSymm_with_elph(database,elph_path) - - self.yf.IO_close() - - def initialize_SAVE(self,nscf,database): - """ - Generate SAVE folder from QE nscf calculation - """ - qe_save = '%s/%s.save'%(nscf,self.prefix) - #check if the nscf cycle is present - if os.path.isdir(qe_save): - self.yf.msg('nscf calculation found!') - else: - self.yf.msg('nscf calculation not found!') - exit() - - #check if the SAVE folder is present - if os.path.isdir('%s/SAVE'%database): - self.yf.msg('SAVE database found!') - if not os.path.isdir('%s/SAVE'%database): - self.yf.msg('preparing yambo RT database') - # p2y does not support -F option to select data-file or data-file-schema anymore - #if os.path.isfile('%s/data-file.xml'%qe_save): qe_xml = 'data-file.xml' - #if os.path.isfile('%s/data-file-schema.xml'%qe_save): qe_xml = 'data-file-schema.xml' - p2y_run = self.scheduler() - p2y_run.add_command('mkdir -p %s'%database) - #p2y_run.add_command('cd %s; %s -F %s > p2y.log ; cd -'%(qe_save,self.p2y,qe_xml)) - p2y_run.add_command('cd %s; %s > p2y.log ; cd -'%(qe_save,self.p2y)) - p2y_run.add_command('cd %s; mv SAVE %s ; cd -'%(qe_save,database)) - p2y_run.run() - - def FixSymm(self,database): - """ - Generate SAVE folder with reduced symmetries starting from original SAVE - """ - filnm1 = 'setup.in' - filnm2 = 'fixsymm.in' - #check if symmetries have been removed - if os.path.isdir('%s/FixSymm'%database): - self.yf.msg('FixSymm folder found!') - if not os.path.isdir('%s/FixSymm'%database): - self.yf.msg('Removing symmetries') - y1 = YamboIn.from_runlevel('-i -V RL',executable=self.yambo_rt,filename=filnm1,folder=database) - if self.MaxGvecs is not None: - y1['MaxGvecs'] = self.MaxGvecs - y1.write('%s/%s'%(database,filnm1)) - yambort_run = self.scheduler() - yambort_run.add_command('cd %s ; %s -F %s; cd -'%(database,self.yambo_rt,filnm1)) - yambort_run.run() - - y2 = YamboIn.from_runlevel('-y',executable=self.ypp,filename=filnm2,folder=database) - y2['Efield1']=self.field_dir - y2.arguments.append('RmTimeRev') - y2.write('%s/%s'%(database,filnm2)) - - ypp_run = self.scheduler() - ypp_run.add_command('cd %s ; %s -F %s ; cd -'%(database,self.ypp,filnm2)) - ypp_run.add_command('cd %s/FixSymm ; %s ; cd -'%(database,self.yambo_rt)) - ypp_run.run() - - def FixSymm_with_elph(self,database,elph_path): - """ - Generate SAVE folder with reduced symmetries starting from original SAVE - and adding expanded gkkp matrix elements - """ - filnm1 = 'setup.in' - filnm2 = 'fixsymm.in' - filnmph = 'gkkp.in' - #check if symmetries have been removed - if os.path.isdir('%s/FixSymm'%database): - self.yf.msg('FixSymm folder found!') - if not os.path.isdir('%s/FixSymm'%database): - #check if gkkp databases are already present - if os.path.isfile('%s/SAVE/ndb.elph_gkkp_expanded'%database): - self.yf.msg('gkkp already expanded.') - if not os.path.isfile('%s/SAVE/ndb.elph_gkkp_expanded'%database): - self.yf.msg('Reading and expanding gkkp') - y1 = YamboIn.from_runlevel('-i -V RL',executable=self.yambo_ph,filename=filnm1,folder=database) - y1.arguments.append('BSEscatt') - if self.MaxGvecs is not None: - y1['MaxGvecs'] = self.MaxGvecs - y1.write('%s/%s'%(database,filnm1)) - yamboph_run = self.scheduler() - if not os.path.islink('%s/elph_dir'%database): yamboph_run.add_command('cd %s ; ln -s %s/elph_dir . ; cd -'%(database,elph_path)) - yamboph_run.add_command('cd %s ; %s -F %s -J ./elph_dir ; cd -'%(database,self.yambo_ph,filnm1)) - yamboph_run.run() - - yph = YamboIn.from_runlevel('-gkkp',executable=self.ypp_ph,filename=filnmph,folder=database) - #add bare couplings if present - if os.path.isfile('%s/elph_dir/s.dbph_bare_000001'%database): - print(' reading also bare gkkp') - yph.arguments.append('GkkpReadBare') - # - yph.arguments.append('GkkpExpand') - yph['DBsPATH'] = "./elph_dir" - yph.write('%s/%s'%(database,filnmph)) - yppph_run = self.scheduler() - yppph_run.add_command('cd %s ; %s -F %s; cd -'%(database,self.ypp_ph,filnmph)) - yppph_run.run() - if not os.path.isfile('%s/SAVE/ndb.elph_gkkp_expanded'%database): - self.yf.msg('[ERROR] ndb.elph_gkkp_expanded databases not created. Check the logs.') - exit() - - self.yf.msg('Removing symmetries') - y2 = YamboIn.from_runlevel('-y',executable=self.ypp,filename=filnm2,folder=database) - y2['Efield1']=self.field_dir - y2.arguments.append('RmTimeRev') - y2.write('%s/%s'%(database,filnm2)) - ypp_run = self.scheduler() - ypp_run.add_command('cd %s ; %s -F %s ; cd -'%(database,self.ypp,filnm2)) - ypp_run.add_command('cd %s/FixSymm/SAVE ; mv ../../SAVE/ndb.elph_gkkp_expanded* . ; cd -'%database) - # NB: The new SAVE folder needs another yambo_ph setup in order to be ready! - ypp_run.add_command('cd %s/FixSymm ; cp ../%s . ; cd -'%(database,filnm1)) - ypp_run.add_command('cd %s/FixSymm ; %s -F %s -J SAVE ; cd -'%(database,self.yambo_ph,filnm1)) - ypp_run.run() From 63e4c5cdfe26d9ea5a8aeddc08ac92980aa9d4d8 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Tue, 27 Oct 2020 19:16:12 +0100 Subject: [PATCH 189/497] Small patch --- yambopy/dbs/excitondb.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index e66b3e7d..7475fc88 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -54,7 +54,7 @@ class YamboExcitonDB(YamboSaveDB): def __init__(self,lattice,eigenvalues,l_residual,r_residual,table=None,eigenvectors=None): if not isinstance(lattice,YamboLatticeDB): raise ValueError('Invalid type for lattice argument. It must be YamboLatticeDB') - print(lattice) + #print(lattice) self.lattice = lattice self.eigenvalues = eigenvalues self.l_residual = l_residual From b0c822db55ddb561fb746389e448ec0e79153457 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Tue, 27 Oct 2020 19:16:30 +0100 Subject: [PATCH 190/497] Small patch --- yambopy/dbs/excitondb.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index e66b3e7d..7475fc88 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -54,7 +54,7 @@ class YamboExcitonDB(YamboSaveDB): def __init__(self,lattice,eigenvalues,l_residual,r_residual,table=None,eigenvectors=None): if not isinstance(lattice,YamboLatticeDB): raise ValueError('Invalid type for lattice argument. It must be YamboLatticeDB') - print(lattice) + #print(lattice) self.lattice = lattice self.eigenvalues = eigenvalues self.l_residual = l_residual From 13608dc1060d78646193c01cd4a0d67d2d7d1222 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Thu, 29 Oct 2020 16:22:16 +0100 Subject: [PATCH 191/497] Reworked double-grid workflow to run for any yambo calculation type. Moved wait_for_job to common. Updated and tested double-grid tutorial. DG workflow still to be tested on cluster --- tutorial/double-grid/clean.sh | 1 + tutorial/double-grid/dg_test.py | 20 +- tutorial/double-grid_tutorial.md | 30 ++- yambopy/__init__.py | 7 +- yambopy/common/save_generation.py | 4 +- yambopy/common/workflow.py | 29 +++ yambopy/double_grid/dg_convergence.py | 344 ++++++++++++++++---------- yambopy/rt/rt_timestep_optimize.py | 27 +- 8 files changed, 289 insertions(+), 173 deletions(-) create mode 100644 tutorial/double-grid/clean.sh create mode 100644 yambopy/common/workflow.py diff --git a/tutorial/double-grid/clean.sh b/tutorial/double-grid/clean.sh new file mode 100644 index 00000000..e7b41a89 --- /dev/null +++ b/tutorial/double-grid/clean.sh @@ -0,0 +1 @@ +rm -rf *_grids run.sh YAMBOPY_double-grid_Optimize.log diff --git a/tutorial/double-grid/dg_test.py b/tutorial/double-grid/dg_test.py index a4648366..cdf33810 100644 --- a/tutorial/double-grid/dg_test.py +++ b/tutorial/double-grid/dg_test.py @@ -3,10 +3,8 @@ from materials import * # Path of executables -pw = 'pw.x' -p2y = '/Users/fulvio.paleari/software/yambo-andreaM/bin/p2y' -yambo = '/Users/fulvio.paleari/software/yambo-andreaM/bin/yambo' -ypp = '/Users/fulvio.paleari/software/yambo-andreaM/bin/ypp' +pw_path = '/Users/fulvio.paleari/software/q-e/bin' +y_path = '/Users/fulvio.paleari/software/yambo-andreaM/bin' prefix = 'bn' @@ -24,10 +22,6 @@ pseudo_path = '%s/pseudos'%input_data work_dir = '/Users/fulvio.paleari/software/whypy/yambo-whypy-devel/tutorial/double-grid' -#Submission script to scheduler -qe_run_script = None -yambo_run_script = None - # BN inputs bn_inp = hBN_1l_test(prefix=prefix,pseudo_path=pseudo_path) qe_input = bn_inp.nscfin @@ -38,7 +32,9 @@ #Yambo output folder(s): y_out_dir = "results" -#Call to main class -YamboDG_Optimize(cg_grids,fg_grids,prefix,qe_input,yambo_input,scf_save_path, / - pseudo_path,RUN_path=work_dir,nscf_out=nscf_out,y_out_dir=y_out_dir, / - E_laser=E_laser,pw=pw,yambo=yambo,ypp=ypp,p2y=p2y,STEPS='all') +#Call to main class [convergence on] +YamboDG_Optimize(cg_grids,fg_grids,prefix,qe_input,yambo_input,E_laser=E_laser,STEPS='all',converge_DG=True,\ + scf_save_path=scf_save_path,pseudo_path=pseudo_path,RUN_path=work_dir,\ + nscf_out=nscf_out,y_out_dir=y_out_dir,\ + pw_exec_path=pw_path,yambo_exec_path=y_path,yambo_exec='yambo',\ + save_type='simple',yambo_calc_type='ip') diff --git a/tutorial/double-grid_tutorial.md b/tutorial/double-grid_tutorial.md index 1642e6f0..49e157c4 100644 --- a/tutorial/double-grid_tutorial.md +++ b/tutorial/double-grid_tutorial.md @@ -1,7 +1,7 @@ Tutorial ======== -How to converge generate a double grid and test it against optical absorption +How to perform a double grid workflow and optionally converge it against optical absorption - Examples are in: tutorial/double-grid - Yambopy code is at: yambopy/double_grid, yambopy/io, ./materials @@ -11,11 +11,11 @@ How to converge generate a double grid and test it against optical absorption - Material prefix for quantum espresso - List of coarse grids CG_1, CG_2, ... CG_N - List of fine grids FG_1i, FG_2i, .. FG_Mi for each CG_i -- Energy of laser impinging on the sample +- Energy of laser impinging on the sample [OPTIONAL: if converging] - Quantum espresso save folder of an scf calculation (previously computed) and path to it - Path to pseudopotentials - Path to work directory -- Path to quantum espresso and yambo submission scripts [OPTIONAL] +- Scheduler objects for quantum espresso and yambo [OPTIONAL: if submitting on HPC facility] - Base input file for nscf (qe) and independent-particle (yambo) calculations [Can be taken from ./materials] - Prefix of the output file name for qe and yambo (the report file). @@ -26,11 +26,11 @@ How to converge generate a double grid and test it against optical absorption - Run individual steps of the workflow (see below) - Generate folder trees and inputs without running qe and yambo - NSCF calculations are in nscf_grids - - IP calculations are in ip_grids - - Plots of the results are in plots - - Example: dg_test.py script (using monolayer hBN) + - IP calculations are in [yambo_calc_type]\_grids + - Plots of the results - if converging - are in plots + - Ready made example: dg_test.py script (using monolayer hBN) -2. Minimal python script to run the bn tutorial: +2. Minimal python script to run the bn tutorial (assuming all executables are in the PATH): .. code-block:: python @@ -38,7 +38,17 @@ How to converge generate a double grid and test it against optical absorption .. code-block:: All the non-optional inputs - YamboDG_Optimize(cg_grids,fg_grids,prefix,qe_input,yambo_input,scf_save_path,pseudo_path,RUN_path=work_dir,nscf_out=nscf_out,y_out_dir=y_out_dir,E_laser=E_laser,pw=pw,yambo=yambo,ypp=ypp,p2y=p2y,STEPS='all') + # Standard workflow + YamboDG_Optimize(cg_grids,fg_grids,prefix,qe_input,yambo_input,STEPS='all',\ + scf_save_path=scf_save_path,pseudo_path=pseudo_path,RUN_path=work_dir,\ + nscf_out=nscf_out,y_out_dir=y_out_dir,yambo_calc_type='ip') + + .. + + # Double grid convergence + YamboDG_Optimize(cg_grids,fg_grids,prefix,qe_input,yambo_input,E_laser=E_laser,STEPS='all',converge_DG=True,\ + scf_save_path=scf_save_path,pseudo_path=pseudo_path,RUN_path=work_dir,\ + nscf_out=nscf_out,y_out_dir=y_out_dir) .. 3. Scheme of the workflow @@ -46,8 +56,8 @@ How to converge generate a double grid and test it against optical absorption - The workflow is divided in FOUR STEPS that can be executed separately or together: 1. nscf CG [STEPS='1'] 2. nscf FG and ip CG [STEPS='2'] - 3. ip FG [STEPS='3'] - 4. plot results [STEPS='4'] + 3. yambo FG [STEPS='3'] + 4. plot results [STEPS='4' when converging] - Scheme of the workflow: diff --git a/yambopy/__init__.py b/yambopy/__init__.py index d9ead065..f8b5b23e 100644 --- a/yambopy/__init__.py +++ b/yambopy/__init__.py @@ -74,6 +74,10 @@ class yambopyenv(): from yambopy.analyse import * from yambopy.recipes import * +#workflow files +from yambopy.common.save_generation import * +from yambopy.common.workflow import * + #realtime files from yambopy.rt.rt_movie import * from yambopy.rt.rt_timestep_optimize import * @@ -81,8 +85,5 @@ class yambopyenv(): #doublegrid files from yambopy.double_grid.dg_convergence import * -#common files -from yambopy.common.save_generation import * - #data from yambopy.data import * diff --git a/yambopy/common/save_generation.py b/yambopy/common/save_generation.py index a3a77f04..32d46967 100644 --- a/yambopy/common/save_generation.py +++ b/yambopy/common/save_generation.py @@ -42,7 +42,7 @@ class CreateYamboSave(): CreateYamboSave(prefix,save_type='expanded_elph',elph_path=elph_dir) """ - def __init__(self,prefix,nscf='./nscf',database='./database',save_type='simple',field_dir=None,elph_path=None,MaxGvecs=None,yambo_exec_path=''): + def __init__(self,prefix,nscf='./nscf',database='./database',save_type='simple',field_dir=None,elph_path=None,MaxGvecs=None,yambo_exec_path='',printIO=True): list_of_possibilities = ['simple','elph','expanded_elph','fixsymm','fixsymm+elph'] @@ -68,7 +68,7 @@ def __init__(self,prefix,nscf='./nscf',database='./database',save_type='simple', self.save_type = save_type #Start IO - self.yf = YamboIO(out_name='YAMBOPY_SAVEsetup.log',out_path=database,print_to_shell=True) + self.yf = YamboIO(out_name='YAMBOPY_SAVEsetup.log',out_path=database,print_to_shell=printIO) self.yf.IO_start() # [1] Logic to determine which SAVE to generate diff --git a/yambopy/common/workflow.py b/yambopy/common/workflow.py new file mode 100644 index 00000000..17592be6 --- /dev/null +++ b/yambopy/common/workflow.py @@ -0,0 +1,29 @@ +import time +from schedulerpy import * + +""" +This file contains the basic functions needed to check and manage workflows + + - wait_for_job: Let the python execution sleep until job completion + - TODO: submit_job, check_for_job_completion, ... +""" + +def wait_for_job(self,shell,run_dir,time_step=10.): + """ + Let the python execution sleep until job completion. + + - shell: schedulerpy object relative to submitted job + - run_dir: directory where the job is being run + - time_step: checking period (seconds) + + Scheduler types supported: + + - bash + - slurm + """ + job_status = shell.check_job_status(run_dir) + condition = job_status=='R' or job_status=='PD' or job_status=='CG' + while condition: + time.sleep(time_step) + job_status = shell.check_job_status(run_dir) + condition = job_status=='R' or job_status=='PD' or job_status=='CG' diff --git a/yambopy/double_grid/dg_convergence.py b/yambopy/double_grid/dg_convergence.py index 709067d5..86375eee 100644 --- a/yambopy/double_grid/dg_convergence.py +++ b/yambopy/double_grid/dg_convergence.py @@ -3,21 +3,27 @@ from schedulerpy import * import os import subprocess +from glob import glob +from copy import deepcopy import matplotlib.pyplot as plt class YamboDG_Optimize(): """ Class to generate and run convergence tests for the yambo double grid. + + ** This class is useful but complex, read the description well AND/OR check its tutorial! ** - Needs a quantum espresso scf save folder - - Needs nscf (qe) and independent-particles (ip, yambo) inputs + - Needs nscf (qe) and yambo [desired calculation type] inputs PASSED AS PwIn AND YamboIn OBJECTS + -- If converging the double grids, an independent-particles (ip) yambo input is required - Needs lists of coarse grids (CG) and fine grids (FG); [NOTE] Only random FG presently implemented. - - Additional arguments: directory paths, file names, experimental laser energy, etc. - - The workflow is divided in FOUR STEPS that can be executed separately: + - Additional arguments: directory paths, file names, experimental laser energy [for absorption], etc. + - The workflow is divided into FOUR STEPS that can be executed separately: 1. nscf CG [STEPS='1'] - 2. nscf FG and ip CG [STEPS='2'] - 3. ip FG [STEPS='3'] - 4. plot results [STEPS='4'] + 2. nscf FG and yambo CG [STEPS='2'] + 3. yambo FG [STEPS='3'] + 4. if 'converge_DG' is on (therefore with yambo--> ip): + -- TODO: Analyis, report, plot results and give ip-converged value [STEPS='4'] - Scheme of the workflow: @@ -32,24 +38,45 @@ class YamboDG_Optimize(): \ \ | / step 4 _________ PLOTS ______ + Some optional variables + + - E_laser: external laser energy (for RT checks) + - STEPS: which workflow steps to execute + - RUN: if False, no job is submitted + - converge_DG: if True, enables automatic double grid convergence; requires IP yambo input. + - nscf_out, y_out_dir: pw and yambo output directories + - qe_scheduler,y_scheduler: SchedulerPy object for cluster submission (default: bash) + - yambo_calc_type: name the yambo calculations + - yambo_exec: either yambo, yambo_ph or yambo_rt + - save_type: simple, elph, expanded_elph, fixsymm, fixsymm+elph + -- NOTE: if *elph is used: prepare a symlink to elph_dir in RUN_path + Example of use: .. code-block:: python YamboDG_Optimize(cg_grids,fg_grids,prefix,scf_path,pseudo_path,...,STEPS='all') TO DO: - - Merge DG setup and RT setup - - Separate double grid generation and double grid convergence (simple option 'only_dg_saves' might suffice) - - Make it agnostic of yambo calculation type (not necessarily ip) - - If automatic DG convergence assessment is on, then the calculation must be ip + - Separate double grid generation and double grid convergence (simple option 'converge_DG' might suffice) - If automatic DG convergence assessment is on, then implement MOMENTA of the abs spectra as a method to check convergence """ - def __init__(self,cg_grids,fg_grids,prefix,nscf_input,ip_input,scf_save_path,pseudo_path,RUN_path='./',nscf_out="nscf",y_out_dir="results",qe_run_script=None,yambo_run_script=None,E_laser=0.,pw='pw.x',yambo='yambo',ypp='ypp',p2y='p2y',STEPS='all',RUN=True): - + def __init__(self,cg_grids,fg_grids,prefix,nscf_input,ya_input,E_laser=0.,STEPS='all',RUN=True, converge_DG=False,\ + scf_save_path='./scf',pseudo_path='./pseudos',RUN_path='./',nscf_out="nscf",y_out_dir="results",\ + qe_scheduler=None,y_scheduler=None,pw_exec_path='',yambo_exec_path='',\ + yambo_exec='yambo',save_type='simple',yambo_calc_type="yambo"): + + #Configuring schedulers + self.frontend = Scheduler.factory(scheduler="bash") + if y_scheduler is not None and qe_scheduler is not None: #Here we use, e.g., slurm + self.qejobrun, self.yjobrun = qe_scheduler, y_scheduler + self.wait_up = True #This will enable calls to a function that will make the code wait upon completion of previous submitted job + else: # Both schedulers must be present to activate job submission + self.qejobrun, self.yjobrun = Scheduler.factory(scheduler="bash"), Scheduler.factory(scheduler="bash") + self.wait_up = False + #Setting global variables - self.scheduler = Scheduler.factory self.cg_grids = cg_grids self.cg_strings = [] for cg in cg_grids: self.cg_strings.append("%dx%dx%d"%(cg[0],cg[1],cg[2])) @@ -63,59 +90,96 @@ def __init__(self,cg_grids,fg_grids,prefix,nscf_input,ip_input,scf_save_path,pse self.scf_save_path = scf_save_path self.pseudo_path = pseudo_path self.RUN_path = RUN_path + self.yambo_calc_type = yambo_calc_type # Path of nscf and ip calculations and final plots + if converge_DG: self.yambo_calc_type='ip' self.nscf_dir = '%s/nscf_grids'%RUN_path - self.ip_dir = '%s/ip_grids'%RUN_path + self.yambo_dir = '%s/%s_grids'%(RUN_path,self.yambo_calc_type) self.plot_dir = '%s/plots'%RUN_path if not os.path.isdir(self.nscf_dir): os.mkdir(self.nscf_dir) - if not os.path.isdir(self.ip_dir): os.mkdir(self.ip_dir) - + if not os.path.isdir(self.yambo_dir): os.mkdir(self.yambo_dir) + #Inputs self.nscf_inp = nscf_input - self.ip_inp = ip_input + self.ya_inp = ya_input + if converge_DG: + yambo_exec = 'yambo' + self.ip_input_is_there() #Executables - self.pw = pw - self.p2y = p2y - self.ypp = ypp - self.yambo = yambo + if yambo_exec_path != '': yambo_exec_path_aux=yambo_exec_path+'/' + if pw_exec_path != '': pw_exec_path+='/' + self.pw = pw_exec_path + 'pw.x' + self.ypp = yambo_exec_path_aux + 'ypp' + self.yambo = yambo_exec_path_aux + yambo_exec + # Automatically determine which SAVE to create (better to specify it explicitly) + if yambo_exec == 'yambo': save_type='simple' + elif yambo_exec == 'yambo_ph' and not save_type[-4:]=='elph': save_type='elph' + elif yambo_exec == 'yambo_rt' and not save_type[3:]=='fix': save_type='fixsymm' #Start IO self.yf = YamboIO(out_name='YAMBOPY_double-grid_Optimize.log',out_path=self.RUN_path,print_to_shell=True) self.yf.IO_start() + + if converge_DG: self.yf.msg('#### DOUBLE GRID CONVERGENCE ####') + else: self.yf.msg('#### DOUBLE GRID WORKFLOW FOR %s CALCULATIONS ####'%self.yambo_calc_type) if STEPS=='1' or STEPS=='all': + self.yf.msg("------ STEP 1 ------") self.setup_cg() - if RUN: self.run_jobs(nscf_out,y_out_dir,qe_script=qe_run_script,yambo_script=yambo_run_script) + if RUN: self.run_jobs(nscf_out,y_out_dir) if STEPS=='2' or STEPS=='all': + self.yf.msg("------ STEP 2 ------") for ig,cg in enumerate(self.cg_strings): - calc_dir = '%s/%s_coarse_grid'%(self.nscf_dir,cg) + # NSCF status check + calc_dir = '%s/%s_coarse_grid'%(self.nscf_dir,cg) calc = self.check_nscf_completed(calc_dir,nscf_out) - if calc: self.yf.msg("NSCF CG %s found."%cg) - else: self.yf.msg("NSCF CG %s NOT found."%cg) - if calc: - yambo_dir = '%s/%s_coarse_grid'%(self.ip_dir,cg) - self.generate_SAVEs(calc_dir,yambo_dir) + if calc: self.yf.msg(" NSCF CG %s found."%cg) + else: self.yf.msg(" NSCF CG %s NOT found."%cg) + # YAMBO status check + ycalc_dir = '%s/%s_coarse_grid'%(self.yambo_dir,cg) + ycalc = self.yambo_output_is_NOT_there(ycalc_dir,y_out_dir) + if ycalc: self.yf.msg(" YAMBO CG %s NOT found."%cg) + else: self.yf.msg(" YAMBO CG %s found."%cg) + # + if calc and ycalc: + yambo_dir = '%s/%s_coarse_grid'%(self.yambo_dir,cg) + CreateYamboSave(self.prefix,save_type=save_type,nscf=calc_dir,\ + database=os.path.abspath(yambo_dir),yambo_exec_path=yambo_exec_path,printIO=False) self.setup_fg(calc_dir,yambo_dir,self.fg_grids[ig],self.fg_strings[ig]) - if RUN: self.run_jobs(nscf_out,y_out_dir,qe_script=qe_run_script,yambo_script=yambo_run_script) + if RUN: self.run_jobs(nscf_out,y_out_dir) if STEPS=='3' or STEPS=='all': + self.yf.msg("------ STEP 3 ------") for ig,cg in enumerate(self.cg_strings): for iff,fg in enumerate(self.fg_strings[ig]): - calc_dir = '%s/%s_coarse_grid/%s'%(self.nscf_dir,cg,fg) + # NSCF status check + calc_dir = '%s/%s_coarse_grid/%s'%(self.nscf_dir,cg,fg) calc = self.check_nscf_completed(calc_dir,nscf_out) - if calc: self.yf.msg("NSCF CG %s FG %s found."%(cg,fg)) - else: self.yf.msg("NSCF CG %s FG %s NOT found."%(cg,fg)) - if calc: - yambo_dir = '%s/%s_coarse_grid/%s'%(self.ip_dir,cg,fg) + if calc: self.yf.msg(" NSCF CG %s FG %s found."%(cg,fg)) + else: self.yf.msg(" NSCF CG %s FG %s NOT found."%(cg,fg)) + # YAMBO status check + ycalc_dir = '%s/%s_coarse_grid/%s'%(self.yambo_dir,cg,fg) + ycalc = self.yambo_output_is_NOT_there(ycalc_dir,y_out_dir) + if ycalc: self.yf.msg(" YAMBO CG %s FG %s NOT found."%(cg,fg)) + else: self.yf.msg(" YAMBO CG %s FG %s found."%(cg,fg)) + # + if calc and ycalc: + yambo_dir = '%s/%s_coarse_grid/%s'%(self.yambo_dir,cg,fg) if not os.path.isfile('%s/SAVE/ndb.Double_Grid'%yambo_dir): - self.generate_SAVEs(calc_dir,"%s/dg_SAVE"%yambo_dir) + CreateYamboSave(self.prefix,save_type='simple',nscf=calc_dir,\ + database="%s/dg_SAVE"%os.path.abspath(yambo_dir),yambo_exec_path=yambo_exec_path,printIO=False) self.setup_yambo_fg(yambo_dir,self.fg_grids[ig][iff],y_out_dir) - if RUN: self.run_jobs(nscf_out,y_out_dir,qe_script=qe_run_script,yambo_script=yambo_run_script) + if RUN: self.run_jobs(nscf_out,y_out_dir) - if STEPS=='4' or STEPS=='all': + # This is a plotting routine in the ip case. It has to be updated to a full convergence analysis and report. + # The involved functions can possibly be moved into another file + # + if (STEPS=='4' or STEPS=='all') and converge_DG : + self.yf.msg("---------- STEP 4 ----------") + self.yf.msg("-- Double grid convergence --") yout = 'o-%s.eps_q1_ip'%y_out_dir ip_data = [] ip_labels = [] @@ -123,21 +187,21 @@ def __init__(self,cg_grids,fg_grids,prefix,nscf_input,ip_input,scf_save_path,pse for ig,cg in enumerate(self.cg_strings): ip_data_temp = [] ip_labels_temp = [] - temp_path = '%s/%s_coarse_grid/%s/%s'%(self.ip_dir,cg,y_out_dir,yout) + temp_path = '%s/%s_coarse_grid/%s/%s'%(self.yambo_dir,cg,y_out_dir,yout) if os.path.isfile(temp_path): - self.yf.msg("IP CG %s found."%cg) + self.yf.msg(" IP CG %s found."%cg) ip_data_temp.append(np.loadtxt(temp_path)) ip_labels_temp.append(cg) else: - self.yf.msg("IP CG %s NOT found."%cg) + self.yf.msg(" IP CG %s NOT found."%cg) for iff,fg in enumerate(self.fg_strings[ig]): - temp_path = '%s/%s_coarse_grid/%s/%s/%s'%(self.ip_dir,cg,fg,y_out_dir,yout) + temp_path = '%s/%s_coarse_grid/%s/%s/%s'%(self.yambo_dir,cg,fg,y_out_dir,yout) if os.path.isfile(temp_path): - self.yf.msg("IP CG %s FG %s found."%(cg,fg)) + self.yf.msg(" IP CG %s FG %s found."%(cg,fg)) ip_data_temp.append(np.loadtxt(temp_path)) ip_labels_temp.append('%s N_FG=%d'%(cg,self.fg_grids[ig][iff])) else: - self.yf.msg("IP CG %s FG %s NOT found."%(cg,fg)) + self.yf.msg(" IP CG %s FG %s NOT found."%(cg,fg)) ip_data.append(ip_data_temp) ip_labels.append(ip_labels_temp) # @@ -156,12 +220,12 @@ def setup_cg(self): os.mkdir(work_dir) self.generate_inputfile(work_dir,cg) os.system('cp -r %s/%s.save %s'%(self.scf_save_path,self.prefix,work_dir)) - yambo_dir = "%s/%s_coarse_grid"%(self.ip_dir,self.cg_strings[ig]) + yambo_dir = "%s/%s_coarse_grid"%(self.yambo_dir,self.cg_strings[ig]) if not os.path.isdir(yambo_dir): os.mkdir(yambo_dir) - self.ip_inp.write('%s/ip.in'%yambo_dir) + self.ya_inp.write('%s/%s.in'%(yambo_dir,self.yambo_calc_type)) - def setup_fg(self,nscf_cg_dir,ip_cg_dir,fg_grid,fg_string): + def setup_fg(self,nscf_cg_dir,yambo_cg_dir,fg_grid,fg_string): """ Second step of the workflow: setup FG folder tree and FG (CG) nscf (ip) calculations """ for iff,fg in enumerate(fg_grid): @@ -172,15 +236,15 @@ def setup_fg(self,nscf_cg_dir,ip_cg_dir,fg_grid,fg_string): if not os.path.isdir(work_dir): os.mkdir(work_dir) os.system('cp -r %s/%s.save %s'%(self.scf_save_path,self.prefix,work_dir)) - yambo_dir = "%s/%s"%(ip_cg_dir,fg_string[iff]) + yambo_dir = "%s/%s"%(yambo_cg_dir,fg_string[iff]) if not os.path.isdir(yambo_dir): os.mkdir(yambo_dir) os.mkdir("%s/dg_SAVE"%yambo_dir) - self.ip_inp.write('%s/ip.in'%yambo_dir) + self.ya_inp.write('%s/%s.in'%(yambo_dir,self.yambo_calc_type)) if not os.path.isfile('%s/%s'%(work_dir,fg_nscf_inp)): - self.generate_ypp_input_random_grid(ip_cg_dir,fg,ypp_inp) - ypp_run = self.scheduler() - ypp_run.add_command('cd %s; %s -F %s > ypp_fg.log'%(ip_cg_dir,self.ypp,ypp_inp)) + self.generate_ypp_input_random_grid(yambo_cg_dir,fg,ypp_inp) + ypp_run = self.frontend + ypp_run.add_command('cd %s; %s -F %s > ypp_fg.log'%(yambo_cg_dir,self.ypp,ypp_inp)) ypp_run.add_command('mv o.random_k_pts %s'%rand_nm) ypp_run.add_command('cp %s %s'%(rand_nm,work_dir)) ypp_run.run() @@ -189,22 +253,24 @@ def setup_fg(self,nscf_cg_dir,ip_cg_dir,fg_grid,fg_string): self.yf.msg("[WARNING] Actual fine grid number of kpts is %d instead of %d"%(len(kpts_rndm),fg)) self.generate_inputfile(work_dir,fg,klist=kpts_rndm) - def setup_yambo_fg(self,ip_fg_dir,fg_num,yresults_dir,clean_dg_saves=True): + def setup_yambo_fg(self,yambo_fg_dir,fg_num,yresults_dir,clean_dg_saves=True): """ Third step of the workflow: map FG to CG and FG ip calculations """ ypp_inp = 'ypp_map.in' - os_run = self.scheduler() - os_run.add_command('cd %s; cp ../%s/ndb.dipoles ../SAVE/ ; cp -r ../SAVE .'%(ip_fg_dir,yresults_dir)) + os_run = self.frontend + os_run.add_command('cd %s; cp ../%s/ndb.dipoles ../SAVE/ ; cp -r ../SAVE .'%(yambo_fg_dir,yresults_dir)) os_run.run() - self.generate_ypp_input_map_grid(ip_fg_dir,fg_num,ypp_inp) - ypp_run = self.scheduler() - ypp_run.add_command('cd %s; %s -F %s > ypp_map.log'%(ip_fg_dir,self.ypp,ypp_inp)) + self.generate_ypp_input_map_grid(yambo_fg_dir,fg_num,ypp_inp) + ypp_run = self.frontend + ypp_run.add_command('cd %s; %s -F %s > ypp_map.log'%(yambo_fg_dir,self.ypp,ypp_inp)) ypp_run.run() - if os.path.isfile('%s/SAVE/ndb.Double_Grid'%ip_fg_dir): - self.yf.msg(" Double Grid ready.") - if clean_dg_saves: os.system('rm -r %s/dg_SAVE/SAVE'%ip_fg_dir) + if os.path.isfile('%s/SAVE/ndb.Double_Grid'%yambo_fg_dir): + self.yf.msg(" -> Double Grid ready. <-") + if clean_dg_saves: + os.system('rm -r %s/dg_SAVE/SAVE'%yambo_fg_dir) + os.system('touch %s/dg_SAVE/DOUBLE_GRID_SAVE_REMOVED_TO_SAVE_DISK_SPACE'%yambo_fg_dir) else: - self.yf.msg(" Double Grid NOT ready.") + self.yf.msg(" -> Double Grid NOT ready. <-") def generate_inputfile(self,folder,kpts,klist=None): """ Modify nscf input file in case of CG or FG kpoint grids @@ -244,94 +310,106 @@ def generate_ypp_input_map_grid(self,folder,fg_num,inp_nm): yppin['FineGd_DB1_paths'] = ['./dg_SAVE'] yppin.write('%s/%s'%(folder,inp_nm)) - - def check_nscf_completed(self,folder,out_prefix): - """ Check if nscf calculation has completed and proceed - """ - status = True - try: - check = subprocess.check_output("grep JOB %s/%s*"%(folder,out_prefix), shell=True, stderr=subprocess.STDOUT) - check = check.decode('utf-8') - check = check.strip().split()[-1] - except subprocess.CalledProcessError as e: - check = "" - if check != "DONE.": status = False - return status - - def generate_SAVEs(self,folder,yambo_folder): - """Generate yambo SAVE folders - """ - if not os.path.isdir('%s/SAVE'%yambo_folder): - self.yf.msg(" Generating SAVE...") - p2y_run = self.scheduler() - p2y_run.add_command('cd %s/%s.save; %s > p2y.log'%(folder,self.prefix,self.p2y)) - p2y_run.add_command('%s > yambo.log'%self.yambo) - p2y_run.add_command('mv SAVE %s'%os.path.abspath(yambo_folder)) - p2y_run.run() - else: - self.yf.msg(" SAVE folder found.") - def run_jobs(self,out_qe,out_yambo,qe_script=None,yambo_script=None): - """ Automatic job submission + def run_jobs(self,out_qe,out_yambo): + """ Workflow """ - eps_out = 'o-%s.eps_q1_ip'%out_yambo - - for ig,cg in enumerate(self.cg_strings): + #MODULARIZATION ISSUE: + # remember that function check_nscf_completed has a dependency + # on the name of the qe output file - it has to be '*.out' - and + # hence it depends on how this name is given in function shell_run + + for ig,cg in enumerate(self.cg_strings): # ---------- Outer COARSE GRID loop ---------- + # temp_dir: where qe calculations are run + # save_dir: where yambo calculations are run temp_dir = '%s/%s_coarse_grid'%(self.nscf_dir,cg) - check = self.check_nscf_completed(temp_dir,out_qe) - if not check: + + if not self.check_nscf_completed(temp_dir,out_qe): self.yf.msg("Running NSCF CG %s..."%cg) ############## Run NSCF CG - if qe_script is None: self.submit_frontend(self.pw,temp_dir,out_qe,prefix=self.prefix) - else: self.submit_cluster(temp_dir,qe_script) + self.shell_run("y_%s"%cg,temp_dir,out_qe,'qe') - save_dir = '%s/%s_coarse_grid'%(self.ip_dir,cg) + save_dir = '%s/%s_coarse_grid'%(self.yambo_dir,cg) if os.path.isdir('%s/SAVE'%save_dir): - eps_path = '%s/%s/%s'%(save_dir,out_yambo,eps_out) - condition = ( not os.path.isfile(eps_path) ) or \ - ( os.path.isfile(eps_path) and os.stat(eps_path).st_size == 0 ) - if condition: - self.yf.msg("Running IP CG %s..."%cg) ############ Run IP CG - if yambo_script is None: self.submit_frontend(self.yambo,save_dir,out_yambo) - else: self.submit_cluster(save_dir,yambo_script) - for fg in self.fg_strings[ig]: + if self.yambo_output_is_NOT_there(save_dir,out_yambo): + self.yf.msg("Running YAMBO CG %s..."%cg) ############ Run YAMBO CG + self.shell_run("y_%s"%cg,save_dir,out_yambo,'y') + + try: self.fg_strings[ig] + except IndexError as err: raise Exception('No fine grid(s) provided for CG %s.'%cg) from err + + for fg in self.fg_strings[ig]: # ---------- Inner FINE GRID loop ---------- temp_dir = '%s/%s_coarse_grid/%s'%(self.nscf_dir,cg,fg) if os.path.isdir(temp_dir): - check = self.check_nscf_completed(temp_dir,out_qe) - if not check: + + if not self.check_nscf_completed(temp_dir,out_qe): self.yf.msg("Running NSCF CG %s FG %s..."%(cg,fg)) ######### Run NSCF FG - if qe_script is None: self.submit_frontend(self.pw,temp_dir,out_qe,prefix=self.prefix) - else: self.submit_cluster(temp_dir,qe_script) + self.shell_run("y_%s"%cg,temp_dir,out_qe,'qe') - save_dir = '%s/%s_coarse_grid/%s'%(self.ip_dir,cg,fg) + save_dir = '%s/%s_coarse_grid/%s'%(self.yambo_dir,cg,fg) if os.path.isdir('%s/SAVE'%save_dir) and os.path.isfile('%s/SAVE/ndb.Double_Grid'%save_dir): - eps_path = '%s/%s/%s'%(save_dir,out_yambo,eps_out) - condition = ( not os.path.isfile(eps_path) ) or \ - ( os.path.isfile(eps_path) and os.stat(eps_path).st_size == 0 ) - if condition: - self.yf.msg("Running IP CG %s FG %s..."%(cg,fg)) ############ Run IP FG - if yambo_script is None: self.submit_frontend(self.yambo,save_dir,out_yambo) - else: self.submit_cluster(save_dir,yambo_script) + + if self.yambo_output_is_NOT_there(save_dir,out_yambo): + self.yf.msg("Running YAMBO CG %s FG %s..."%(cg,fg)) ############ Run YAMBO FG + self.shell_run("y_%s"%cg,save_dir,out_yambo,'y') + + def shell_run(self,jname,run_dir,out_dir,exec): + """ + Submit job + + exec: + qe: runs pw.x + y: runs the yambo* executable of choice + + jname: job name + run_dir: where job is run + out_dir: name of output (folder and log for yambo; '%s.out'%out_dir file for qe) + """ + if exec=='qe': shell = deepcopy(self.qejobrun) + if exec=='y': shell = deepcopy(self.yjobrun) + shell.name = '%s_%s'%(jname,shell.name) + if exec=='qe': shell.add_mpirun_command('%s -inp %s.nscf > %s.out'%(self.pw,self.prefix,out_dir)) + if exec=='y': shell.add_mpirun_command('%s -F %s.in -J %s -C %s 2> %s.log'%(self.yambo,self.yambo_calc_type,out_dir,out_dir,out_dir)) + shell.run(filename='%s/%s.sh'%(run_dir,exec)) ### Specify run path + if self.wait_up: wait_for_job(shell,run_dir) + shell.clean() - def submit_frontend(self,code,run_dir,out_file,prefix=None): - """ Submit frontend calculation + def ip_input_is_there(self): + """ Check if yambo ip input is correctly given in converge_DG case """ - run_job = self.scheduler() - if code[-4:]=='pw.x': run_job.add_command('cd %s; %s -inp %s.nscf > %s.out'%(run_dir,code,self.prefix,out_file)) - if code[-4:]=='ambo': run_job.add_command('cd %s; %s -F ip.in -J %s -C %s'%(run_dir,code,out_file,out_file)) - run_job.run() + condition = 'chi' in self.ya_inp.arguments and \ + 'optics' in self.ya_inp.arguments and \ + self.ya_inp['Chimod']=='IP' + if not condition: + raise FileNotFoundError("IP input file not recognised: are you sure you specified 'chi' and 'optics' runlevels and Chimod='IP'?") - def submit_cluster(self,run_dir,script_path): - """ Submit job to cluster + def check_nscf_completed(self,folder,out_prefix): + """ Check if nscf calculation has completed and proceed """ - script_name = script_path.rsplit('/',1)[-1] - run_job = self.scheduler() - if not os.path.isfile('%s/%s'%(run_dir,script_name)): run_job.add_command('cp %s %s/'%(script_path,run_dir)) - run_job.add_command('cd %s; sbatch %s'%(run_dir,script_name)) - run_job.run() - + status = True + try: + check = subprocess.check_output("grep JOB %s/%s*"%(folder,out_prefix), shell=True, stderr=subprocess.STDOUT) + check = check.decode('utf-8') + check = check.strip().split()[-1] + except subprocess.CalledProcessError as e: + check = "" + if check != "DONE.": status = False + return status + + def yambo_output_is_NOT_there(self,calc_dir,results_dir): + """ Check if yambo produced non-empty outputs + """ + condition = 0 + out_files = glob('%s/%s/o-%s.*'%(calc_dir,results_dir,results_dir)) + for out_file in out_files: + test = ( not os.path.isfile(out_file) ) or ( os.path.isfile(out_file) and os.stat(out_file).st_size == 0 ) + if test: condition+=1 + if condition==len(out_files): return True # This means no output file has been produced: this calculation must be run + elif condition==0: return False # This means all output files have been produced: this calculation must be skipped + else: raise UserWarning('Some output files have been produced and some not -- check the above calculation.') + def plot_ip_spectra(self,data,labels,w_laser,fig_name='ip_spectra',xlims=None): """ Plot results in a dynamic layout (chosen by FP) """ @@ -358,7 +436,7 @@ def plot_ip_spectra(self,data,labels,w_laser,fig_name='ip_spectra',xlims=None): def clean_everything(self): """ Remove workflow tree """ - rm_run = self.scheduler() - rm_run.add_command('rm -rf %s %s %s'%(self.nscf_dir,self.ip_dir,self.plot_dir)) + rm_run = self.frontend + rm_run.add_command('rm -rf %s %s %s'%(self.nscf_dir,self.yambo_dir,self.plot_dir)) rm_run.run() self.yf.msg("Workflow removed.") diff --git a/yambopy/rt/rt_timestep_optimize.py b/yambopy/rt/rt_timestep_optimize.py index b86b6642..9bdedcf9 100644 --- a/yambopy/rt/rt_timestep_optimize.py +++ b/yambopy/rt/rt_timestep_optimize.py @@ -189,7 +189,7 @@ def COMPUTE_dipoles(self,DIP_folder='dipoles'): shell.name = 'dipoles' shell.add_mpirun_command('%s -F dipoles.in -J %s -C %s 2> %s.log'%(self.yambo_rt,DIP_folder,DIP_folder,DIP_folder)) shell.run(filename='%s/rt.sh'%self.RUN_path) - if self.wait_up: self.wait_for_job(shell) + if self.wait_up: wait_for_job(shell,self.RUN_path) #OLD VERSION: self.wait_for_job(shell) shell.clean() else: self.yf.msg("Dipoles found.") @@ -250,7 +250,7 @@ def RUN_convergence(self,param='RTstep',units='as'): shell.name = '%s_%s_%s'%('{:.0E}'.format(self.FieldInt).replace("E+0", "E"),'{0:g}'.format(ts),shell.name) shell.add_mpirun_command('%s -F %s -J %s,%s -C %s 2> %s.log'%(self.yambo_rt,filename,folder,self.DIP_folder,folder,folder)) shell.run(filename='%s/rt.sh'%self.RUN_path) - if self.wait_up: self.wait_for_job(shell) + if self.wait_up: wait_for_job(shell,self.RUN_path) #OLD VERSION: self.wait_for_job(shell) shell.clean() # Part 2: perform single-run analysis and store output @@ -503,14 +503,15 @@ def PLOT_output(self,save_dir='plots'): f.tight_layout() plt.savefig('%s/polarizations_field_direction.png'%plots_dir,format='png',dpi=150) - - def wait_for_job(self,shell,time_step=10.): - """ - Let the python execution sleep until job completion - """ - job_status = shell.check_job_status(self.RUN_path) - condition = job_status=='R' or job_status=='PD' or job_status=='CG' - while condition: - time.sleep(time_step) - job_status = shell.check_job_status(self.RUN_path) - condition = job_status=='R' or job_status=='PD' or job_status=='CG' + + # OLD_VERSION: IN-WORKFLOW wait_for_job + # def wait_for_job(self,shell,time_step=10.): + # """ + # Let the python execution sleep until job completion + # """ + # job_status = shell.check_job_status(self.RUN_path) + # condition = job_status=='R' or job_status=='PD' or job_status=='CG' + # while condition: + # time.sleep(time_step) + # job_status = shell.check_job_status(self.RUN_path) + # condition = job_status=='R' or job_status=='PD' or job_status=='CG' From 59a73c64e83bee1e6b58816cfa48b12221c4b29b Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Thu, 29 Oct 2020 19:41:03 +0100 Subject: [PATCH 192/497] minor fixes --- yambopy/double_grid/dg_convergence.py | 11 +++++++++-- 1 file changed, 9 insertions(+), 2 deletions(-) diff --git a/yambopy/double_grid/dg_convergence.py b/yambopy/double_grid/dg_convergence.py index 86375eee..41ea4805 100644 --- a/yambopy/double_grid/dg_convergence.py +++ b/yambopy/double_grid/dg_convergence.py @@ -117,6 +117,13 @@ def __init__(self,cg_grids,fg_grids,prefix,nscf_input,ya_input,E_laser=0.,STEPS= if yambo_exec == 'yambo': save_type='simple' elif yambo_exec == 'yambo_ph' and not save_type[-4:]=='elph': save_type='elph' elif yambo_exec == 'yambo_rt' and not save_type[3:]=='fix': save_type='fixsymm' + # Deal with elph_path + elph_path = None + if save_type[-4:]=='elph': + if ( not os.path.isdir('%s/elph_dir'%self.RUN_path) ) and ( not os.path.isfile('%s/elph_dir'%self.RUN_path) ): + raise FileNotFoundError('Please mv or symlink the elph_dir folder to the RUN_path of this workflow.') + else: + elph_path='%s/elph_dir'%self.RUN_path #Start IO self.yf = YamboIO(out_name='YAMBOPY_double-grid_Optimize.log',out_path=self.RUN_path,print_to_shell=True) @@ -146,7 +153,7 @@ def __init__(self,cg_grids,fg_grids,prefix,nscf_input,ya_input,E_laser=0.,STEPS= # if calc and ycalc: yambo_dir = '%s/%s_coarse_grid'%(self.yambo_dir,cg) - CreateYamboSave(self.prefix,save_type=save_type,nscf=calc_dir,\ + CreateYamboSave(self.prefix,save_type=save_type,nscf=calc_dir,elph_path=elph_path,\ database=os.path.abspath(yambo_dir),yambo_exec_path=yambo_exec_path,printIO=False) self.setup_fg(calc_dir,yambo_dir,self.fg_grids[ig],self.fg_strings[ig]) if RUN: self.run_jobs(nscf_out,y_out_dir) @@ -169,7 +176,7 @@ def __init__(self,cg_grids,fg_grids,prefix,nscf_input,ya_input,E_laser=0.,STEPS= if calc and ycalc: yambo_dir = '%s/%s_coarse_grid/%s'%(self.yambo_dir,cg,fg) if not os.path.isfile('%s/SAVE/ndb.Double_Grid'%yambo_dir): - CreateYamboSave(self.prefix,save_type='simple',nscf=calc_dir,\ + CreateYamboSave(self.prefix,save_type='simple',nscf=calc_dir,elph_path=elph_path,\ database="%s/dg_SAVE"%os.path.abspath(yambo_dir),yambo_exec_path=yambo_exec_path,printIO=False) self.setup_yambo_fg(yambo_dir,self.fg_grids[ig][iff],y_out_dir) if RUN: self.run_jobs(nscf_out,y_out_dir) From 490052572cc6239246c278420338d674ac42b0b0 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Fri, 30 Oct 2020 15:57:32 +0100 Subject: [PATCH 193/497] Bug fixes and scheduler management preparations --- tutorial/double-grid/clean.sh | 2 +- tutorial/double-grid/dg_test.py | 6 +- yambopy/common/workflow.py | 25 ++++++ yambopy/double_grid/dg_convergence.py | 120 ++++++++++++++++++++++---- 4 files changed, 134 insertions(+), 19 deletions(-) diff --git a/tutorial/double-grid/clean.sh b/tutorial/double-grid/clean.sh index e7b41a89..c761b003 100644 --- a/tutorial/double-grid/clean.sh +++ b/tutorial/double-grid/clean.sh @@ -1 +1 @@ -rm -rf *_grids run.sh YAMBOPY_double-grid_Optimize.log +rm -rf *_grids __pycache__ run.sh plots YAMBOPY_double-grid_Optimize.log diff --git a/tutorial/double-grid/dg_test.py b/tutorial/double-grid/dg_test.py index cdf33810..406d7d18 100644 --- a/tutorial/double-grid/dg_test.py +++ b/tutorial/double-grid/dg_test.py @@ -9,9 +9,11 @@ prefix = 'bn' # List of coarse grids (CG) -cg_grids = [[3,3,1],[6,6,1],[9,9,1],[12,12,1]] +#cg_grids = [[3,3,1],[6,6,1],[9,9,1],[12,12,1]] +cg_grids = [[3,3,1],[6,6,1]] # List of random fine grids (FG) -fg_grids = [[9,18,36],[36,72,144],[81],[144]] +#fg_grids = [[9,18,36],[36,72,144],[81],[144]] +fg_grids = [[9,18,36],[36]] # Laser energy (eV) E_laser = 5. diff --git a/yambopy/common/workflow.py b/yambopy/common/workflow.py index 17592be6..d0ac0635 100644 --- a/yambopy/common/workflow.py +++ b/yambopy/common/workflow.py @@ -27,3 +27,28 @@ def wait_for_job(self,shell,run_dir,time_step=10.): time.sleep(time_step) job_status = shell.check_job_status(run_dir) condition = job_status=='R' or job_status=='PD' or job_status=='CG' + +def wait_for_setup_operations(filename,run_dir,time_step=10.): + """ + To be used inside submission scripts which (i) have depedencies, (ii) need setup. + + Example: yambo calculation can only run after nscf is finished (dependency), but + needs the SAVE folder to be created by the python master process as well (setup) + + When the dependencies are fulfilled, the job is submitted by the scheduler. This function delays + the execution of the actual code (i.e., yambo in the example above) until the setup is also completed + by the master python process. + + This usually lasts a much shorter time than the actual execution. By executing this function inside the + submission script we avoid hanging the workflow. + + - filename: an empty file (i.e., named 'SETUP_DONE') touched by the setup routine to signal end of setup. + when filenames + """ + stderr = True + while stderr: + time.sleep(time_step) + p = subprocess.Popen(['ls','%s'%filename],stdout=subprocess.PIPE,stderr=subprocess.PIPE,cwd=run_dir) + stdout,stderr = p.communicate() + + diff --git a/yambopy/double_grid/dg_convergence.py b/yambopy/double_grid/dg_convergence.py index 41ea4805..6efc134e 100644 --- a/yambopy/double_grid/dg_convergence.py +++ b/yambopy/double_grid/dg_convergence.py @@ -26,8 +26,9 @@ class YamboDG_Optimize(): -- TODO: Analyis, report, plot results and give ip-converged value [STEPS='4'] - Scheme of the workflow: + -- for the traversal of this tree with job submissions, see function branch_wise_flow - NSCF IP + NSCF YAMBO | | step 1 CG_1 CG_2 ... CG_N | | | | @@ -57,6 +58,7 @@ class YamboDG_Optimize(): YamboDG_Optimize(cg_grids,fg_grids,prefix,scf_path,pseudo_path,...,STEPS='all') TO DO: + - Devise a way to parallelise job submissions according to branch_wise_flow() - Separate double grid generation and double grid convergence (simple option 'converge_DG' might suffice) - If automatic DG convergence assessment is on, then implement MOMENTA of the abs spectra as a method to check convergence @@ -72,9 +74,10 @@ def __init__(self,cg_grids,fg_grids,prefix,nscf_input,ya_input,E_laser=0.,STEPS= if y_scheduler is not None and qe_scheduler is not None: #Here we use, e.g., slurm self.qejobrun, self.yjobrun = qe_scheduler, y_scheduler self.wait_up = True #This will enable calls to a function that will make the code wait upon completion of previous submitted job - else: # Both schedulers must be present to activate job submission + elif y_scheduler is None and qe_scheduler is None: # Both schedulers must be present to activate job submission self.qejobrun, self.yjobrun = Scheduler.factory(scheduler="bash"), Scheduler.factory(scheduler="bash") self.wait_up = False + else: raise UserWarning('Submission mode is on only for either yambo or qe') #Setting global variables self.cg_grids = cg_grids @@ -91,6 +94,13 @@ def __init__(self,cg_grids,fg_grids,prefix,nscf_input,ya_input,E_laser=0.,STEPS= self.pseudo_path = pseudo_path self.RUN_path = RUN_path self.yambo_calc_type = yambo_calc_type + self.E_laser = E_laser + + # Initialize JOBID lists (used only in submission mode) + self.qe_id_cg = [ -1 for cg in self.cg_strings ] + self.ya_id_cg = [ -1 for cg in self.cg_strings ] + self.qe_id_fg = [ [ -1 for fg_i in fg ] for fg in self.fg_strings ] + self.ya_id_fg = [ [ -1 for fg_i in fg ] for fg in self.fg_strings ] # Path of nscf and ip calculations and final plots if converge_DG: self.yambo_calc_type='ip' @@ -113,6 +123,7 @@ def __init__(self,cg_grids,fg_grids,prefix,nscf_input,ya_input,E_laser=0.,STEPS= self.pw = pw_exec_path + 'pw.x' self.ypp = yambo_exec_path_aux + 'ypp' self.yambo = yambo_exec_path_aux + yambo_exec + # Automatically determine which SAVE to create (better to specify it explicitly) if yambo_exec == 'yambo': save_type='simple' elif yambo_exec == 'yambo_ph' and not save_type[-4:]=='elph': save_type='elph' @@ -129,9 +140,23 @@ def __init__(self,cg_grids,fg_grids,prefix,nscf_input,ya_input,E_laser=0.,STEPS= self.yf = YamboIO(out_name='YAMBOPY_double-grid_Optimize.log',out_path=self.RUN_path,print_to_shell=True) self.yf.IO_start() - if converge_DG: self.yf.msg('#### DOUBLE GRID CONVERGENCE ####') + if converge_DG: self.yf.msg('#### DOUBLE GRID CONVERGENCE WORKFLOW ####') else: self.yf.msg('#### DOUBLE GRID WORKFLOW FOR %s CALCULATIONS ####'%self.yambo_calc_type) - + + self.driver(STEPS,RUN,nscf_out,y_out_dir,save_type,elph_path,yambo_exec_path,converge_DG) + + #End IO + self.yf.IO_close() + + def driver(self,STEPS,RUN,nscf_out,y_out_dir,save_type,elph_path,yambo_exec_path,converge_DG): + """ + Worflow driver. + + It runs the following: + - setup functions + - job submission functions + - double grid convergence functions + """ if STEPS=='1' or STEPS=='all': self.yf.msg("------ STEP 1 ------") self.setup_cg() @@ -214,9 +239,7 @@ def __init__(self,cg_grids,fg_grids,prefix,nscf_input,ya_input,E_laser=0.,STEPS= # ip_data = [ip for ip in ip_data if ip != []] ip_labels = [ip for ip in ip_labels if ip != []] - self.plot_ip_spectra(ip_data,ip_labels,E_laser) - - self.yf.IO_close() + self.plot_ip_spectra(ip_data,ip_labels,self.E_laser) def setup_cg(self): """ First step of the workflow: setup CG folder tree and CG nscf calculations @@ -233,7 +256,7 @@ def setup_cg(self): self.ya_inp.write('%s/%s.in'%(yambo_dir,self.yambo_calc_type)) def setup_fg(self,nscf_cg_dir,yambo_cg_dir,fg_grid,fg_string): - """ Second step of the workflow: setup FG folder tree and FG (CG) nscf (ip) calculations + """ Second step of the workflow: setup FG folder tree and FG (CG) nscf (yambo) calculations """ for iff,fg in enumerate(fg_grid): fg_nscf_inp = '%s_fg.nscf'%self.prefix @@ -261,7 +284,7 @@ def setup_fg(self,nscf_cg_dir,yambo_cg_dir,fg_grid,fg_string): self.generate_inputfile(work_dir,fg,klist=kpts_rndm) def setup_yambo_fg(self,yambo_fg_dir,fg_num,yresults_dir,clean_dg_saves=True): - """ Third step of the workflow: map FG to CG and FG ip calculations + """ Third step of the workflow: map FG to CG and FG yambo calculations """ ypp_inp = 'ypp_map.in' os_run = self.frontend @@ -334,35 +357,35 @@ def run_jobs(self,out_qe,out_yambo): if not self.check_nscf_completed(temp_dir,out_qe): self.yf.msg("Running NSCF CG %s..."%cg) ############## Run NSCF CG - self.shell_run("y_%s"%cg,temp_dir,out_qe,'qe') + self.qe_id_cg[ig] = self.shell_run("y_%s"%cg,temp_dir,out_qe,'qe') save_dir = '%s/%s_coarse_grid'%(self.yambo_dir,cg) if os.path.isdir('%s/SAVE'%save_dir): if self.yambo_output_is_NOT_there(save_dir,out_yambo): self.yf.msg("Running YAMBO CG %s..."%cg) ############ Run YAMBO CG - self.shell_run("y_%s"%cg,save_dir,out_yambo,'y') + self.ya_id_cg[ig] = self.shell_run("y_%s"%cg,save_dir,out_yambo,'y',JOBID='%d'%self.qe_id_cg[ig]) try: self.fg_strings[ig] except IndexError as err: raise Exception('No fine grid(s) provided for CG %s.'%cg) from err - for fg in self.fg_strings[ig]: # ---------- Inner FINE GRID loop ---------- + for iff,fg in enumerate(self.fg_strings[ig]): # ---------- Inner FINE GRID loop ---------- temp_dir = '%s/%s_coarse_grid/%s'%(self.nscf_dir,cg,fg) if os.path.isdir(temp_dir): if not self.check_nscf_completed(temp_dir,out_qe): self.yf.msg("Running NSCF CG %s FG %s..."%(cg,fg)) ######### Run NSCF FG - self.shell_run("y_%s"%cg,temp_dir,out_qe,'qe') + self.qe_id_fg[ig][iff] = self.shell_run("y_%s"%cg,temp_dir,out_qe,'qe',JOBID='%d'%self.qe_id_cg[ig]) save_dir = '%s/%s_coarse_grid/%s'%(self.yambo_dir,cg,fg) if os.path.isdir('%s/SAVE'%save_dir) and os.path.isfile('%s/SAVE/ndb.Double_Grid'%save_dir): if self.yambo_output_is_NOT_there(save_dir,out_yambo): self.yf.msg("Running YAMBO CG %s FG %s..."%(cg,fg)) ############ Run YAMBO FG - self.shell_run("y_%s"%cg,save_dir,out_yambo,'y') + self.ya_id_fg[ig][iff] = self.shell_run("y_%s"%cg,save_dir,out_yambo,'y',JOBID='%d:%d'%(self.ya_id_cg[ig],self.qe_id_fg[ig][iff])) - def shell_run(self,jname,run_dir,out_dir,exec): + def shell_run(self,jname,run_dir,out_dir,exec,JOBID=None): """ Submit job @@ -371,17 +394,32 @@ def shell_run(self,jname,run_dir,out_dir,exec): y: runs the yambo* executable of choice jname: job name + JOBID: job id of simulation that the present job has a dependency on run_dir: where job is run - out_dir: name of output (folder and log for yambo; '%s.out'%out_dir file for qe) + out_dir: name of output (folder and log for yambo; '%s.out'%out_dir file for qe) + + returns id of present submitted job """ if exec=='qe': shell = deepcopy(self.qejobrun) if exec=='y': shell = deepcopy(self.yjobrun) shell.name = '%s_%s'%(jname,shell.name) + + # Add dependency if specified + if self.wait_up and JOBID is not None: + dependency='afterok:%s'%JOBID + shell.dependency=dependency + if exec=='qe': shell.add_mpirun_command('%s -inp %s.nscf > %s.out'%(self.pw,self.prefix,out_dir)) if exec=='y': shell.add_mpirun_command('%s -F %s.in -J %s -C %s 2> %s.log'%(self.yambo,self.yambo_calc_type,out_dir,out_dir,out_dir)) shell.run(filename='%s/%s.sh'%(run_dir,exec)) ### Specify run path + + # Manage submissions if specified if self.wait_up: wait_for_job(shell,run_dir) + if self.wait_up: this_job_id = shell.jobid + else: this_job_id = -1 shell.clean() + + return this_job_id def ip_input_is_there(self): """ Check if yambo ip input is correctly given in converge_DG case @@ -417,6 +455,7 @@ def yambo_output_is_NOT_there(self,calc_dir,results_dir): elif condition==0: return False # This means all output files have been produced: this calculation must be skipped else: raise UserWarning('Some output files have been produced and some not -- check the above calculation.') + #TODO: move convergence-related functions to a new submodule def plot_ip_spectra(self,data,labels,w_laser,fig_name='ip_spectra',xlims=None): """ Plot results in a dynamic layout (chosen by FP) """ @@ -447,3 +486,52 @@ def clean_everything(self): rm_run.add_command('rm -rf %s %s %s'%(self.nscf_dir,self.yambo_dir,self.plot_dir)) rm_run.run() self.yf.msg("Workflow removed.") + + def branch_wise_flow(self): + """ + The workflow in a HPC facility (i.e., with job submission) is run with a complicated topology. + We understand it in two steps. + + First, how the actual job submissions depend on each other: + + qe_CG_1 qe_CG_2 ... qe_CG_n + | | | + ______|________________ | | + | | | (same in parallel) (same in parallel) + | | | + qe_FG_1 ... qe_FG_n y_CG_1 + | |______ ... | ... _____ + |_______________________|_________| + | | + | | + y_FG_1 ... y_FG_n + + if converge_DG: REDUX ALL JOBS + | + | + PLOTS + + All the separate branches of the workflow can be sequentially using the dependency system of the scheduler. + + Second, how the workflow functions actually depend on each other (single tree branch is shown here): + + qe_CG_1 + | + ______|________________ first barrier + | | | + | | | + |---------|--------- SAVE + | | | second barrier + setup_fg setup_fg | (very small delay here) + | | | third barrier + | | | + qe_FG_1 ... qe_FG_n y_CG_1 + | |______ ... | ... _____ + |_______________________|_________| fourth barrier + | | + | | + setup_yambo_fg setup_yambo_fg + | | fifth barrier + | | + y_FG_1 ... y_FG_n + """ \ No newline at end of file From 14e3bcb5b276f8d66a258783d7d6a935db96a532 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Fri, 30 Oct 2020 16:26:42 +0100 Subject: [PATCH 194/497] Some comments about parallel job structure --- yambopy/double_grid/dg_convergence.py | 16 ++++++++++------ 1 file changed, 10 insertions(+), 6 deletions(-) diff --git a/yambopy/double_grid/dg_convergence.py b/yambopy/double_grid/dg_convergence.py index 6efc134e..bc4be370 100644 --- a/yambopy/double_grid/dg_convergence.py +++ b/yambopy/double_grid/dg_convergence.py @@ -26,8 +26,10 @@ class YamboDG_Optimize(): -- TODO: Analyis, report, plot results and give ip-converged value [STEPS='4'] - Scheme of the workflow: - -- for the traversal of this tree with job submissions, see function branch_wise_flow - + -- If job submissions are used, the workflow is better submitted in subsequent steps + -- If planning a parallel traversal (each independent branch simultaneously) of this tree + with job submissions, see function branch_wise_flow + NSCF YAMBO | | step 1 CG_1 CG_2 ... CG_N | @@ -58,7 +60,6 @@ class YamboDG_Optimize(): YamboDG_Optimize(cg_grids,fg_grids,prefix,scf_path,pseudo_path,...,STEPS='all') TO DO: - - Devise a way to parallelise job submissions according to branch_wise_flow() - Separate double grid generation and double grid convergence (simple option 'converge_DG' might suffice) - If automatic DG convergence assessment is on, then implement MOMENTA of the abs spectra as a method to check convergence @@ -489,8 +490,8 @@ def clean_everything(self): def branch_wise_flow(self): """ - The workflow in a HPC facility (i.e., with job submission) is run with a complicated topology. - We understand it in two steps. + The workflow dependencies are complicated. + We understand them in two steps. First, how the actual job submissions depend on each other: @@ -511,7 +512,7 @@ def branch_wise_flow(self): | PLOTS - All the separate branches of the workflow can be sequentially using the dependency system of the scheduler. + All the separate branches of the workflow could be run sequentially using the dependency system of the scheduler. Second, how the workflow functions actually depend on each other (single tree branch is shown here): @@ -534,4 +535,7 @@ def branch_wise_flow(self): | | fifth barrier | | y_FG_1 ... y_FG_n + + For this reason, it's better to plan a submission 'STEP by STEP' of the workflow instead than 'branch by branch'. + However, the latter way would be more efficient if implemented. """ \ No newline at end of file From 70c5c589ce3194ab15d3db933e3de5c520c6bd0c Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Fri, 30 Oct 2020 17:35:40 +0100 Subject: [PATCH 195/497] Deactivated job dependencies within the workflow --- yambopy/double_grid/dg_convergence.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/yambopy/double_grid/dg_convergence.py b/yambopy/double_grid/dg_convergence.py index bc4be370..7cbc8d0c 100644 --- a/yambopy/double_grid/dg_convergence.py +++ b/yambopy/double_grid/dg_convergence.py @@ -365,7 +365,7 @@ def run_jobs(self,out_qe,out_yambo): if self.yambo_output_is_NOT_there(save_dir,out_yambo): self.yf.msg("Running YAMBO CG %s..."%cg) ############ Run YAMBO CG - self.ya_id_cg[ig] = self.shell_run("y_%s"%cg,save_dir,out_yambo,'y',JOBID='%d'%self.qe_id_cg[ig]) + self.ya_id_cg[ig] = self.shell_run("y_%s"%cg,save_dir,out_yambo,'y') # depends on JOBID='%d'%self.qe_id_cg[ig]) try: self.fg_strings[ig] except IndexError as err: raise Exception('No fine grid(s) provided for CG %s.'%cg) from err @@ -377,14 +377,14 @@ def run_jobs(self,out_qe,out_yambo): if not self.check_nscf_completed(temp_dir,out_qe): self.yf.msg("Running NSCF CG %s FG %s..."%(cg,fg)) ######### Run NSCF FG - self.qe_id_fg[ig][iff] = self.shell_run("y_%s"%cg,temp_dir,out_qe,'qe',JOBID='%d'%self.qe_id_cg[ig]) + self.qe_id_fg[ig][iff] = self.shell_run("y_%s"%cg,temp_dir,out_qe,'qe') # depends on JOBID='%d'%self.qe_id_cg[ig]) save_dir = '%s/%s_coarse_grid/%s'%(self.yambo_dir,cg,fg) if os.path.isdir('%s/SAVE'%save_dir) and os.path.isfile('%s/SAVE/ndb.Double_Grid'%save_dir): if self.yambo_output_is_NOT_there(save_dir,out_yambo): self.yf.msg("Running YAMBO CG %s FG %s..."%(cg,fg)) ############ Run YAMBO FG - self.ya_id_fg[ig][iff] = self.shell_run("y_%s"%cg,save_dir,out_yambo,'y',JOBID='%d:%d'%(self.ya_id_cg[ig],self.qe_id_fg[ig][iff])) + self.ya_id_fg[ig][iff] = self.shell_run("y_%s"%cg,save_dir,out_yambo,'y') # depends on JOBID='%d:%d'%(self.ya_id_cg[ig],self.qe_id_fg[ig][iff])) def shell_run(self,jname,run_dir,out_dir,exec,JOBID=None): """ From 6ccd7b0d265ceea411579aa9fc6d1324239ec430 Mon Sep 17 00:00:00 2001 From: palful Date: Mon, 2 Nov 2020 12:16:58 +0100 Subject: [PATCH 196/497] small fixes --- yambopy/double_grid/dg_convergence.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/yambopy/double_grid/dg_convergence.py b/yambopy/double_grid/dg_convergence.py index bc4be370..4eb6c1cb 100644 --- a/yambopy/double_grid/dg_convergence.py +++ b/yambopy/double_grid/dg_convergence.py @@ -105,6 +105,7 @@ def __init__(self,cg_grids,fg_grids,prefix,nscf_input,ya_input,E_laser=0.,STEPS= # Path of nscf and ip calculations and final plots if converge_DG: self.yambo_calc_type='ip' + if not os.path.isdir(RUN_path): os.mkdir(RUN_path) self.nscf_dir = '%s/nscf_grids'%RUN_path self.yambo_dir = '%s/%s_grids'%(RUN_path,self.yambo_calc_type) self.plot_dir = '%s/plots'%RUN_path @@ -415,7 +416,7 @@ def shell_run(self,jname,run_dir,out_dir,exec,JOBID=None): shell.run(filename='%s/%s.sh'%(run_dir,exec)) ### Specify run path # Manage submissions if specified - if self.wait_up: wait_for_job(shell,run_dir) + #if self.wait_up: wait_for_job(shell,run_dir) if self.wait_up: this_job_id = shell.jobid else: this_job_id = -1 shell.clean() @@ -538,4 +539,4 @@ def branch_wise_flow(self): For this reason, it's better to plan a submission 'STEP by STEP' of the workflow instead than 'branch by branch'. However, the latter way would be more efficient if implemented. - """ \ No newline at end of file + """ From 9b5ed6287994c467e873f89e45054dfd4919baec Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 2 Nov 2020 13:59:43 +0100 Subject: [PATCH 197/497] added function to wait for completion of any number of simultaneous jobs --- yambopy/common/workflow.py | 31 +++++++++++++++++++++++++++++++ 1 file changed, 31 insertions(+) diff --git a/yambopy/common/workflow.py b/yambopy/common/workflow.py index d0ac0635..fbe7750d 100644 --- a/yambopy/common/workflow.py +++ b/yambopy/common/workflow.py @@ -27,6 +27,37 @@ def wait_for_job(self,shell,run_dir,time_step=10.): time.sleep(time_step) job_status = shell.check_job_status(run_dir) condition = job_status=='R' or job_status=='PD' or job_status=='CG' + +def wait_for_all_jobs(self,shell_list,run_dir_list,time_step=10.): + """ + As above, but waits for completion of a list of jobs + """ + if len(shell_list) != len(run_dir_list): + raise UserWarning('ERROR in parallel job management: list of job ids not corresponding to list run directories.') + + # Get initial statuses + job_status_list = [] + conditions = [] + for i in range(len(shell_list)): + job_status = shell_list[i].check_job_status(run_dir_list[i]) + job_status_list.append( job_status ) + condition = job_status=='R' or job_status=='PD' or job_status=='CG' + conditions.append(condition) + + # Dynamically evaluate all conditions + while any(conditions): + time.sleep(time_step) + job_status_list = [] + conditions = [] + for i in range(len(shell_list)): + job_status = shell_list[i].check_job_status(run_dir_list[i]) + job_status_list.append( job_status ) + condition = job_status=='R' or job_status=='PD' or job_status=='CG' + conditions.append(condition) + + # Remove finished calculation (i.e., False) from checks + for i, condition in enumerate(conditions): + if not condition: del shell_list[i] def wait_for_setup_operations(filename,run_dir,time_step=10.): """ From 03f1b4da7177bba0c5e1b2bf8b4a48d4fea6419f Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 2 Nov 2020 16:01:00 +0100 Subject: [PATCH 198/497] Added wait-for-jobs option in the doublegrid workflow --- yambopy/double_grid/dg_convergence.py | 44 ++++++++++++++++++++++++--- 1 file changed, 40 insertions(+), 4 deletions(-) diff --git a/yambopy/double_grid/dg_convergence.py b/yambopy/double_grid/dg_convergence.py index bdeb01e3..09559d24 100644 --- a/yambopy/double_grid/dg_convergence.py +++ b/yambopy/double_grid/dg_convergence.py @@ -49,15 +49,39 @@ class YamboDG_Optimize(): - converge_DG: if True, enables automatic double grid convergence; requires IP yambo input. - nscf_out, y_out_dir: pw and yambo output directories - qe_scheduler,y_scheduler: SchedulerPy object for cluster submission (default: bash) + - wait_all: if cluster submission is on, forces the master python process to wait for all sumbitted jobs to complete before exiting - yambo_calc_type: name the yambo calculations - yambo_exec: either yambo, yambo_ph or yambo_rt - save_type: simple, elph, expanded_elph, fixsymm, fixsymm+elph -- NOTE: if *elph is used: prepare a symlink to elph_dir in RUN_path - Example of use: + Example of use (frontend): .. code-block:: python YamboDG_Optimize(cg_grids,fg_grids,prefix,scf_path,pseudo_path,...,STEPS='all') + + Example of use (job submission: each step dependent on the one before) + + .. code-block:: python + + scheduler1 = Scheduler(...) + scheduler2 = Scheduler(...,dependency=scheduler1) + scheduler3 = Scheduler(...,dependency=scheduler2) + + scheduler1.add_command('python dg_script.py -steps 1') + sheduler1.run() + + scheduler2.add_command('python dg_script.py -steps 2') + sheduler2.run() + + scheduler3.add_command('python dg_script.py -steps 3') + sheduler3.run() + + .. + + .. code-block:: dg_script.py + + YamboDG_Optimize(cg_grids,fg_grids,prefix,scf_path,pseudo_path,...,wait_all==True,STEPS=args.steps) TO DO: - Separate double grid generation and double grid convergence (simple option 'converge_DG' might suffice) @@ -67,7 +91,7 @@ class YamboDG_Optimize(): def __init__(self,cg_grids,fg_grids,prefix,nscf_input,ya_input,E_laser=0.,STEPS='all',RUN=True, converge_DG=False,\ scf_save_path='./scf',pseudo_path='./pseudos',RUN_path='./',nscf_out="nscf",y_out_dir="results",\ - qe_scheduler=None,y_scheduler=None,pw_exec_path='',yambo_exec_path='',\ + qe_scheduler=None,y_scheduler=None,wait_all=True,pw_exec_path='',yambo_exec_path='',\ yambo_exec='yambo',save_type='simple',yambo_calc_type="yambo"): #Configuring schedulers @@ -75,6 +99,8 @@ def __init__(self,cg_grids,fg_grids,prefix,nscf_input,ya_input,E_laser=0.,STEPS= if y_scheduler is not None and qe_scheduler is not None: #Here we use, e.g., slurm self.qejobrun, self.yjobrun = qe_scheduler, y_scheduler self.wait_up = True #This will enable calls to a function that will make the code wait upon completion of previous submitted job + self.job_folders = [] + self.job_shells = [] elif y_scheduler is None and qe_scheduler is None: # Both schedulers must be present to activate job submission self.qejobrun, self.yjobrun = Scheduler.factory(scheduler="bash"), Scheduler.factory(scheduler="bash") self.wait_up = False @@ -149,6 +175,11 @@ def __init__(self,cg_grids,fg_grids,prefix,nscf_input,ya_input,E_laser=0.,STEPS= #End IO self.yf.IO_close() + + # Check if python must exit immediately or after all submitted jobs have completed + if self.wait_up: + if wait_all: wait_for_all_jobs(self.job_shells,self.job_folders) + for shell in self.job_shells: shell.clean() def driver(self,STEPS,RUN,nscf_out,y_out_dir,save_type,elph_path,yambo_exec_path,converge_DG): """ @@ -360,6 +391,7 @@ def run_jobs(self,out_qe,out_yambo): if not self.check_nscf_completed(temp_dir,out_qe): self.yf.msg("Running NSCF CG %s..."%cg) ############## Run NSCF CG self.qe_id_cg[ig] = self.shell_run("y_%s"%cg,temp_dir,out_qe,'qe') + if self.wait_up: self.job_folders.append(temp_dir) save_dir = '%s/%s_coarse_grid'%(self.yambo_dir,cg) if os.path.isdir('%s/SAVE'%save_dir): @@ -367,6 +399,7 @@ def run_jobs(self,out_qe,out_yambo): if self.yambo_output_is_NOT_there(save_dir,out_yambo): self.yf.msg("Running YAMBO CG %s..."%cg) ############ Run YAMBO CG self.ya_id_cg[ig] = self.shell_run("y_%s"%cg,save_dir,out_yambo,'y') # depends on JOBID='%d'%self.qe_id_cg[ig]) + if self.wait_up: self.job_folders.append(save_dir) try: self.fg_strings[ig] except IndexError as err: raise Exception('No fine grid(s) provided for CG %s.'%cg) from err @@ -379,6 +412,7 @@ def run_jobs(self,out_qe,out_yambo): if not self.check_nscf_completed(temp_dir,out_qe): self.yf.msg("Running NSCF CG %s FG %s..."%(cg,fg)) ######### Run NSCF FG self.qe_id_fg[ig][iff] = self.shell_run("y_%s"%cg,temp_dir,out_qe,'qe') # depends on JOBID='%d'%self.qe_id_cg[ig]) + if self.wait_up: self.job_folders.append(temp_dir) save_dir = '%s/%s_coarse_grid/%s'%(self.yambo_dir,cg,fg) if os.path.isdir('%s/SAVE'%save_dir) and os.path.isfile('%s/SAVE/ndb.Double_Grid'%save_dir): @@ -386,6 +420,7 @@ def run_jobs(self,out_qe,out_yambo): if self.yambo_output_is_NOT_there(save_dir,out_yambo): self.yf.msg("Running YAMBO CG %s FG %s..."%(cg,fg)) ############ Run YAMBO FG self.ya_id_fg[ig][iff] = self.shell_run("y_%s"%cg,save_dir,out_yambo,'y') # depends on JOBID='%d:%d'%(self.ya_id_cg[ig],self.qe_id_fg[ig][iff])) + if self.wait_up: self.job_folders.append(save_dir) def shell_run(self,jname,run_dir,out_dir,exec,JOBID=None): """ @@ -418,8 +453,9 @@ def shell_run(self,jname,run_dir,out_dir,exec,JOBID=None): # Manage submissions if specified #if self.wait_up: wait_for_job(shell,run_dir) if self.wait_up: this_job_id = shell.jobid - else: this_job_id = -1 - shell.clean() + else: this_job_id = -1 + if self.wait_up: self.job_shells.append(shell) + else: shell.clean() return this_job_id From 751363d74a35065bf1941dbe2ca3f6f7cbe04e5e Mon Sep 17 00:00:00 2001 From: palful Date: Mon, 2 Nov 2020 16:01:52 +0100 Subject: [PATCH 199/497] some fixes --- yambopy/double_grid/dg_convergence.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/yambopy/double_grid/dg_convergence.py b/yambopy/double_grid/dg_convergence.py index bdeb01e3..2d83d908 100644 --- a/yambopy/double_grid/dg_convergence.py +++ b/yambopy/double_grid/dg_convergence.py @@ -290,7 +290,7 @@ def setup_yambo_fg(self,yambo_fg_dir,fg_num,yresults_dir,clean_dg_saves=True): """ ypp_inp = 'ypp_map.in' os_run = self.frontend - os_run.add_command('cd %s; cp ../%s/ndb.dipoles ../SAVE/ ; cp -r ../SAVE .'%(yambo_fg_dir,yresults_dir)) + os_run.add_command('cd %s; cp ../%s/ndb.dipoles* ../SAVE/ ; cp -r ../SAVE .'%(yambo_fg_dir,yresults_dir)) os_run.run() self.generate_ypp_input_map_grid(yambo_fg_dir,fg_num,ypp_inp) ypp_run = self.frontend From f657a7aed0b8f28be0802a733455bdddb70b94bc Mon Sep 17 00:00:00 2001 From: palful Date: Mon, 2 Nov 2020 17:44:58 +0100 Subject: [PATCH 200/497] Fixed bugs --- yambopy/common/workflow.py | 4 ++-- yambopy/double_grid/dg_convergence.py | 8 ++++---- 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/yambopy/common/workflow.py b/yambopy/common/workflow.py index fbe7750d..7c27ec8e 100644 --- a/yambopy/common/workflow.py +++ b/yambopy/common/workflow.py @@ -8,7 +8,7 @@ - TODO: submit_job, check_for_job_completion, ... """ -def wait_for_job(self,shell,run_dir,time_step=10.): +def wait_for_job(shell,run_dir,time_step=10.): """ Let the python execution sleep until job completion. @@ -28,7 +28,7 @@ def wait_for_job(self,shell,run_dir,time_step=10.): job_status = shell.check_job_status(run_dir) condition = job_status=='R' or job_status=='PD' or job_status=='CG' -def wait_for_all_jobs(self,shell_list,run_dir_list,time_step=10.): +def wait_for_all_jobs(shell_list,run_dir_list,time_step=10.): """ As above, but waits for completion of a list of jobs """ diff --git a/yambopy/double_grid/dg_convergence.py b/yambopy/double_grid/dg_convergence.py index 95550667..a2283d9b 100644 --- a/yambopy/double_grid/dg_convergence.py +++ b/yambopy/double_grid/dg_convergence.py @@ -390,7 +390,7 @@ def run_jobs(self,out_qe,out_yambo): if not self.check_nscf_completed(temp_dir,out_qe): self.yf.msg("Running NSCF CG %s..."%cg) ############## Run NSCF CG - self.qe_id_cg[ig] = self.shell_run("y_%s"%cg,temp_dir,out_qe,'qe') + self.qe_id_cg[ig] = self.shell_run("qe_%s"%cg,temp_dir,out_qe,'qe') if self.wait_up: self.job_folders.append(temp_dir) save_dir = '%s/%s_coarse_grid'%(self.yambo_dir,cg) @@ -398,7 +398,7 @@ def run_jobs(self,out_qe,out_yambo): if self.yambo_output_is_NOT_there(save_dir,out_yambo): self.yf.msg("Running YAMBO CG %s..."%cg) ############ Run YAMBO CG - self.ya_id_cg[ig] = self.shell_run("y_%s"%cg,save_dir,out_yambo,'y') # depends on JOBID='%d'%self.qe_id_cg[ig]) + self.ya_id_cg[ig] = self.shell_run("ya_%s"%cg,save_dir,out_yambo,'y') # depends on JOBID='%d'%self.qe_id_cg[ig]) if self.wait_up: self.job_folders.append(save_dir) try: self.fg_strings[ig] @@ -411,7 +411,7 @@ def run_jobs(self,out_qe,out_yambo): if not self.check_nscf_completed(temp_dir,out_qe): self.yf.msg("Running NSCF CG %s FG %s..."%(cg,fg)) ######### Run NSCF FG - self.qe_id_fg[ig][iff] = self.shell_run("y_%s"%cg,temp_dir,out_qe,'qe') # depends on JOBID='%d'%self.qe_id_cg[ig]) + self.qe_id_fg[ig][iff] = self.shell_run("qe_%s"%cg,temp_dir,out_qe,'qe') # depends on JOBID='%d'%self.qe_id_cg[ig]) if self.wait_up: self.job_folders.append(temp_dir) save_dir = '%s/%s_coarse_grid/%s'%(self.yambo_dir,cg,fg) @@ -419,7 +419,7 @@ def run_jobs(self,out_qe,out_yambo): if self.yambo_output_is_NOT_there(save_dir,out_yambo): self.yf.msg("Running YAMBO CG %s FG %s..."%(cg,fg)) ############ Run YAMBO FG - self.ya_id_fg[ig][iff] = self.shell_run("y_%s"%cg,save_dir,out_yambo,'y') # depends on JOBID='%d:%d'%(self.ya_id_cg[ig],self.qe_id_fg[ig][iff])) + self.ya_id_fg[ig][iff] = self.shell_run("ya_%s"%cg,save_dir,out_yambo,'y') # depends on JOBID='%d:%d'%(self.ya_id_cg[ig],self.qe_id_fg[ig][iff])) if self.wait_up: self.job_folders.append(save_dir) def shell_run(self,jname,run_dir,out_dir,exec,JOBID=None): From 3ad5eeefc3d15987922741f286e5e8cbfc8102cb Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Tue, 3 Nov 2020 09:51:24 +0100 Subject: [PATCH 201/497] Fixed bug and added option to set up DG without running yambo --- yambopy/double_grid/dg_convergence.py | 15 +++++++++------ 1 file changed, 9 insertions(+), 6 deletions(-) diff --git a/yambopy/double_grid/dg_convergence.py b/yambopy/double_grid/dg_convergence.py index a2283d9b..d83af24c 100644 --- a/yambopy/double_grid/dg_convergence.py +++ b/yambopy/double_grid/dg_convergence.py @@ -54,6 +54,7 @@ class YamboDG_Optimize(): - yambo_exec: either yambo, yambo_ph or yambo_rt - save_type: simple, elph, expanded_elph, fixsymm, fixsymm+elph -- NOTE: if *elph is used: prepare a symlink to elph_dir in RUN_path + - noyambo: if RUN is True, run only QE steps plus SAVEs, but not actual yambo calculations Example of use (frontend): .. code-block:: python @@ -92,7 +93,7 @@ class YamboDG_Optimize(): def __init__(self,cg_grids,fg_grids,prefix,nscf_input,ya_input,E_laser=0.,STEPS='all',RUN=True, converge_DG=False,\ scf_save_path='./scf',pseudo_path='./pseudos',RUN_path='./',nscf_out="nscf",y_out_dir="results",\ qe_scheduler=None,y_scheduler=None,wait_all=True,pw_exec_path='',yambo_exec_path='',\ - yambo_exec='yambo',save_type='simple',yambo_calc_type="yambo"): + yambo_exec='yambo',save_type='simple',yambo_calc_type="yambo",noyambo=False): #Configuring schedulers self.frontend = Scheduler.factory(scheduler="bash") @@ -121,6 +122,7 @@ def __init__(self,cg_grids,fg_grids,prefix,nscf_input,ya_input,E_laser=0.,STEPS= self.pseudo_path = pseudo_path self.RUN_path = RUN_path self.yambo_calc_type = yambo_calc_type + self.noyambo = noyambo self.E_laser = E_laser # Initialize JOBID lists (used only in submission mode) @@ -320,9 +322,10 @@ def setup_yambo_fg(self,yambo_fg_dir,fg_num,yresults_dir,clean_dg_saves=True): """ Third step of the workflow: map FG to CG and FG yambo calculations """ ypp_inp = 'ypp_map.in' - os_run = self.frontend - os_run.add_command('cd %s; cp ../%s/ndb.dipoles* ../SAVE/ ; cp -r ../SAVE .'%(yambo_fg_dir,yresults_dir)) - os_run.run() + if os.path.isfile('%s/../%s/ndb.dipoles'%(yambo_fg_dir,yresults_dir)): + os_run = self.frontend + os_run.add_command('cd %s; cp ../%s/ndb.dipoles* ../SAVE/ ; cp -r ../SAVE .'%(yambo_fg_dir,yresults_dir)) + os_run.run() self.generate_ypp_input_map_grid(yambo_fg_dir,fg_num,ypp_inp) ypp_run = self.frontend ypp_run.add_command('cd %s; %s -F %s > ypp_map.log'%(yambo_fg_dir,self.ypp,ypp_inp)) @@ -396,7 +399,7 @@ def run_jobs(self,out_qe,out_yambo): save_dir = '%s/%s_coarse_grid'%(self.yambo_dir,cg) if os.path.isdir('%s/SAVE'%save_dir): - if self.yambo_output_is_NOT_there(save_dir,out_yambo): + if self.yambo_output_is_NOT_there(save_dir,out_yambo) and not self.noyambo: self.yf.msg("Running YAMBO CG %s..."%cg) ############ Run YAMBO CG self.ya_id_cg[ig] = self.shell_run("ya_%s"%cg,save_dir,out_yambo,'y') # depends on JOBID='%d'%self.qe_id_cg[ig]) if self.wait_up: self.job_folders.append(save_dir) @@ -417,7 +420,7 @@ def run_jobs(self,out_qe,out_yambo): save_dir = '%s/%s_coarse_grid/%s'%(self.yambo_dir,cg,fg) if os.path.isdir('%s/SAVE'%save_dir) and os.path.isfile('%s/SAVE/ndb.Double_Grid'%save_dir): - if self.yambo_output_is_NOT_there(save_dir,out_yambo): + if self.yambo_output_is_NOT_there(save_dir,out_yambo) and not self.noyambo: self.yf.msg("Running YAMBO CG %s FG %s..."%(cg,fg)) ############ Run YAMBO FG self.ya_id_fg[ig][iff] = self.shell_run("ya_%s"%cg,save_dir,out_yambo,'y') # depends on JOBID='%d:%d'%(self.ya_id_cg[ig],self.qe_id_fg[ig][iff])) if self.wait_up: self.job_folders.append(save_dir) From 950869f7e12ac633c9645fc0c35594c1519b2dd2 Mon Sep 17 00:00:00 2001 From: palful Date: Tue, 3 Nov 2020 14:00:15 +0100 Subject: [PATCH 202/497] bug fixes --- yambopy/double_grid/dg_convergence.py | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/yambopy/double_grid/dg_convergence.py b/yambopy/double_grid/dg_convergence.py index d83af24c..56f95170 100644 --- a/yambopy/double_grid/dg_convergence.py +++ b/yambopy/double_grid/dg_convergence.py @@ -164,7 +164,7 @@ def __init__(self,cg_grids,fg_grids,prefix,nscf_input,ya_input,E_laser=0.,STEPS= if ( not os.path.isdir('%s/elph_dir'%self.RUN_path) ) and ( not os.path.isfile('%s/elph_dir'%self.RUN_path) ): raise FileNotFoundError('Please mv or symlink the elph_dir folder to the RUN_path of this workflow.') else: - elph_path='%s/elph_dir'%self.RUN_path + elph_path=self.RUN_path #Start IO self.yf = YamboIO(out_name='YAMBOPY_double-grid_Optimize.log',out_path=self.RUN_path,print_to_shell=True) @@ -236,7 +236,7 @@ def driver(self,STEPS,RUN,nscf_out,y_out_dir,save_type,elph_path,yambo_exec_path if calc and ycalc: yambo_dir = '%s/%s_coarse_grid/%s'%(self.yambo_dir,cg,fg) if not os.path.isfile('%s/SAVE/ndb.Double_Grid'%yambo_dir): - CreateYamboSave(self.prefix,save_type='simple',nscf=calc_dir,elph_path=elph_path,\ + CreateYamboSave(self.prefix,save_type='simple',nscf=calc_dir,elph_path=None,\ database="%s/dg_SAVE"%os.path.abspath(yambo_dir),yambo_exec_path=yambo_exec_path,printIO=False) self.setup_yambo_fg(yambo_dir,self.fg_grids[ig][iff],y_out_dir) if RUN: self.run_jobs(nscf_out,y_out_dir) @@ -322,10 +322,12 @@ def setup_yambo_fg(self,yambo_fg_dir,fg_num,yresults_dir,clean_dg_saves=True): """ Third step of the workflow: map FG to CG and FG yambo calculations """ ypp_inp = 'ypp_map.in' + os_run = self.frontend if os.path.isfile('%s/../%s/ndb.dipoles'%(yambo_fg_dir,yresults_dir)): - os_run = self.frontend os_run.add_command('cd %s; cp ../%s/ndb.dipoles* ../SAVE/ ; cp -r ../SAVE .'%(yambo_fg_dir,yresults_dir)) - os_run.run() + else: + os_run.add_command('cd %s; cp -r ../SAVE .'%yambo_fg_dir) + os_run.run() self.generate_ypp_input_map_grid(yambo_fg_dir,fg_num,ypp_inp) ypp_run = self.frontend ypp_run.add_command('cd %s; %s -F %s > ypp_map.log'%(yambo_fg_dir,self.ypp,ypp_inp)) From 07a089befd12b165b52b4e43f752a219ffba15cd Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Wed, 4 Nov 2020 09:10:05 +0100 Subject: [PATCH 203/497] fixed bug in elphondb.py --- yambopy/dbs/elphondb.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/yambopy/dbs/elphondb.py b/yambopy/dbs/elphondb.py index e2dd6124..d634311a 100644 --- a/yambopy/dbs/elphondb.py +++ b/yambopy/dbs/elphondb.py @@ -38,7 +38,7 @@ def __init__(self,lattice,filename='ndb.elph_gkkp',folder_gkkp='SAVE',save='SAVE # Check if databases exist. Exit only if header is missing. try: database = Dataset(filename) - except: raise FileNotFoundError("error opening %s in YamboElectronPhononDB"%self.filename) + except: raise FileNotFoundError("error opening %s in YamboElectronPhononDB"%filename) try: database_frag = Dataset("%s1"%self.frag_filename) except FileNotFoundError: print("[WARNING] Database fragment at q=0 not detected") From cf2f71e344cbe5efa0005f9e4899e21cf92a175a Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Wed, 4 Nov 2020 09:18:20 +0100 Subject: [PATCH 204/497] Corrected bug in elphondb by which it couldn't read expanded databases --- yambopy/dbs/elphondb.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/yambopy/dbs/elphondb.py b/yambopy/dbs/elphondb.py index d634311a..73178689 100644 --- a/yambopy/dbs/elphondb.py +++ b/yambopy/dbs/elphondb.py @@ -26,7 +26,10 @@ class YamboElectronPhononDB(): """ def __init__(self,lattice,filename='ndb.elph_gkkp',folder_gkkp='SAVE',save='SAVE'): - filename = "%s/%s"%(folder_gkkp,filename) + # Find correct database names + if os.path.isfile("%s/ndb.elph_gkkp"%folder_gkkp): filename='%s/ndb.elph_gkkp'%folder_gkkp + elif os.path.isfile("%s/ndb.elph_gkkp_expanded"%folder_gkkp): filename='%s/ndb.elph_gkkp_expanded'%folder_gkkp + else: filename = "%s/%s"%(folder_gkkp,filename) self.frag_filename = filename + "_fragment_" self.are_bare_there = False From d58d41d6ee2d7b205576de8ce33353ee44086636 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Wed, 4 Nov 2020 16:27:33 +0100 Subject: [PATCH 205/497] Added common/calculation_manager for modularization. Started workflow to produce gkkp from scratch --- schedulerpy/scheduler.py | 3 + setup.py | 1 + yambopy/__init__.py | 4 + yambopy/common/calculation_manager.py | 95 +++++++++++ yambopy/double_grid/dg_convergence.py | 1 + yambopy/gkkp/compute_gkkp.py | 237 ++++++++++++++++++++++++++ 6 files changed, 341 insertions(+) create mode 100644 yambopy/common/calculation_manager.py create mode 100644 yambopy/gkkp/compute_gkkp.py diff --git a/schedulerpy/scheduler.py b/schedulerpy/scheduler.py index 27f7c4a2..a020083e 100644 --- a/schedulerpy/scheduler.py +++ b/schedulerpy/scheduler.py @@ -114,6 +114,9 @@ def factory(cls,scheduler=None,cores=None,nodes=None,walltime="1:00:00",**kwargs if schedulername not in list(schedulers.keys()): raise ValueError("Scheduler name %s is invalid"%schedulername) + #check type from outside class + self.schedulertype = schedulertype + if "nodes" in schedulerconfig and nodes is None: nodes = int(schedulerconfig["nodes"]) del schedulerconfig["nodes"] diff --git a/setup.py b/setup.py index 61a5114d..b016dba6 100644 --- a/setup.py +++ b/setup.py @@ -10,6 +10,7 @@ 'yambopy.plot', 'yambopy.tools', 'yambopy.common', + 'yambopy.gkkp', 'qepy', 'materials', 'schedulerpy', diff --git a/yambopy/__init__.py b/yambopy/__init__.py index f8b5b23e..e582b15d 100644 --- a/yambopy/__init__.py +++ b/yambopy/__init__.py @@ -77,6 +77,7 @@ class yambopyenv(): #workflow files from yambopy.common.save_generation import * from yambopy.common.workflow import * +from yambopy.common.calculation_manager import * #realtime files from yambopy.rt.rt_movie import * @@ -85,5 +86,8 @@ class yambopyenv(): #doublegrid files from yambopy.double_grid.dg_convergence import * +#gkkp files +from yambopy.gkkp.compute_gkkp import * + #data from yambopy.data import * diff --git a/yambopy/common/calculation_manager.py b/yambopy/common/calculation_manager.py new file mode 100644 index 00000000..0acce3cd --- /dev/null +++ b/yambopy/common/calculation_manager.py @@ -0,0 +1,95 @@ +import subprocess +import os +from schedulerpy import * +from copy import deepcopy + +""" +This file contains the basic functions needed to check on calculations for +completion and more. + +TODO: Include a shell_run function for all executables + +""" +def shell_qe_run(job_name,inp_name,out_name,run_dir,exec='pw.x',scheduler=None,depend_on_JOBID=None,hang_python=False,commands=[]): + """ + Submit QUANTUM ESPRESSO job + + exec: executable to be run with full path. + options: /path/to/pw.x, /path/to/ph.x + + job_name: job name + JOBID: job id of simulation that the present job has a dependency on + run_dir: where job is run + out_name: name of output file + inp_name: name of input file + scheduler: instance of scheduler class (if not present, bash is initialised) + hang_python: if True, python process sleeps until job is completed + + returns id of present submitted job (-1 if scheduler is bash) + """ + # Check executable + if not exec[-4:]=='pw.x' and not exec[-4:]=='ph.x': + raise ValueError('Executable not recognised (pw.x and ph.x are the only options).') + + # Copy scheduler instance in order to safely edit it + if scheduler is None: shell = Scheduler.factory(scheduler="bash") + else: shell = deepcopy(scheduler) + + shell.name = '%s_%s'%(jname,shell.name) + + # Add dependency if specified + if depend_on_JOBID is not None: + dependency='afterok:%s'%depend_on_JOBID + shell.dependency=dependency + + # Add additional commands if present + if len(commands) != 0: + for command in commands: shell.add_command(command) + + shell.add_mpirun_command('%s -inp %s > %s'%(exec,inp_name,out_name)) + shell.run(filename='%s/qe.sh'%run_dir) ### Specify run path + + # Manage submissions if specified + if hang_python: wait_for_job(shell,run_dir) + if shell.schedulertype!='bash': this_job_id = shell.jobid + else: this_job_id = -1 + + shell.clean() + + return this_job_id + + +def check_qe_completed(folder,prefix,output_file,calc_type='pw'): + """ + Check if qe calculation has correctly completed. + + - folder: where the calculation has been run. + - prefix: qe prefix + - output_file: name of output file + - calc_type: either 'pw' or 'ph' or 'gkkp' + + """ + status = True + + # If save folder does not exist, return False (= NOT completed) immediately + if calc_type=='pw' and not os.path.isdir('%s/%s.save'%(folder,prefix)): + status = False + return status + elif calc_type=='ph' and not os.path.isdir('%s/_ph0'%folder): + status = False + return status + elif calc_type=='gkkp' and not os.path.isdir('%s/elph_dir'%folder): + status = False + return status + else: + raise ValueError("calc_type not recognised: it has to be either 'pw' or 'ph' or 'gkkp'.") + + # Next, check if output is correctly completed + try: + check = subprocess.check_output("grep JOB %s/%s*"%(folder,output_file), shell=True, stderr=subprocess.STDOUT) + check = check.decode('utf-8') + check = check.strip().split()[-1] + except subprocess.CalledProcessError as e: + check = "" + if check != "DONE.": status = False + return status \ No newline at end of file diff --git a/yambopy/double_grid/dg_convergence.py b/yambopy/double_grid/dg_convergence.py index 56f95170..3b33cf61 100644 --- a/yambopy/double_grid/dg_convergence.py +++ b/yambopy/double_grid/dg_convergence.py @@ -87,6 +87,7 @@ class YamboDG_Optimize(): TO DO: - Separate double grid generation and double grid convergence (simple option 'converge_DG' might suffice) - If automatic DG convergence assessment is on, then implement MOMENTA of the abs spectra as a method to check convergence + - Change check_nscf_completed into common/check_qe_completed """ diff --git a/yambopy/gkkp/compute_gkkp.py b/yambopy/gkkp/compute_gkkp.py new file mode 100644 index 00000000..7ee3262d --- /dev/null +++ b/yambopy/gkkp/compute_gkkp.py @@ -0,0 +1,237 @@ +from yambopy import * +from qepy import * +from schedulerpy import * +import os +from copy import deepcopy + +class YamboGkkpCompute(): + """ + Class to obtain yambo ndb.elph* databases starting from scratch. + + It runs the necessary pw.x and ph.x simulations, followed by the yambo setup. + + Inputs needed: + - work_dir: directory where flow is run and yambo SAVE will appear + - scf_input: pw scf input file + - dvscf_input: ph dvscf input file + - gkkp_input: ph gkkp input file + - expand: whether to expand the matrix elements + - pw_exec_path, yambo_exec_path: paths to executables + - qe_scheduler: optional scheduler for cluster submission + - wait_up: if True, during cluster submission python process remains active and creates SAVE at the end + if False, python process exits after submitting jobs and class must be called again to generate SAVE later + + TODO: allow for random qpoints in ph calculations + """ + + def __init__(self,scf_input,dvscf_input,gkkp_input,work_dir='.',pw_exec_path='',yambo_exec_path='',qe_scheduler=None,expand=False,wait_up=False): + + self.RUN_path = work_dir + + #Configuring schedulers + self.frontend = Scheduler.factory(scheduler="bash") + if qe_scheduler is not None: #Here we use, e.g., slurm + self.qejobrun = qe_scheduler + self.wait_up = wait_up + else: + self.qejobrun = Scheduler.factory(scheduler="bash") + self.wait_up = False + + #Executables + if yambo_exec_path != '': yambo_exec_path+='/' + self.yambo = yambo_exec_path + 'yambo' + self.yambo_ph = yambo_exec_path + 'yambo_ph' + self.p2y = yambo_exec_path + 'p2y' + self.ypp_ph = yambo_exec_path + 'ypp_ph' + if pw_exec_path != '': pw_exec_path+='/' + self.pw = pw_exec_path + 'pw.x' + self.ph = pw_exec_path + 'ph.x' + + # Inputs + self.scf_input = scf_input + self.dvscf_input = dvscf_input + self.gkkp_input = gkkp_input + self.prefix = self.scf_input['prefix'] + + # Output names + self.out_scf = 'scf.out' + self.out_nscf = 'nscf.out' + self.out_dvscf = 'dvscf.out' + self.out_gkkp = 'gkkp.out' + + #Start IO + self.yf = YamboIO(out_name='YAMBOPY_gkkp_calculation.log',out_path=self.RUN_path,print_to_shell=True) + self.yf.IO_start() + + self.yf.msg('#### GKKP WORKFLOW ####') + + # Create folder structure + self.setup_calculations() + + # Run jobs + if not self.scf_status: + self.run_scf() + self.yf.msg('Running scf.') + + if not self.dvscf_status: + self.run_dvscf() + self.yf.msg('Running dvscf.') + + if not self.gkkp_status: + self.run_gkkp() + self.yf.msg('Running gkkp.') + + if not self.nscf_status: + self.run_nscf() + self.yf.msg('Running nscf.') + + # Create SAVE + if not self.are_gkkp_there: + if self.is_SAVE_there: os.rmdir('%s/SAVE'%self.RUN_path) + if expand: save_type = 'expanded_elph' + else: save_type = 'elph' + + CreateYamboSave(self.prefix,save_type=save_type,nscf=self.nscf_dir,elph_path=self.gkkp_dir,database=self.RUN_path,\ + yambo_exec_path=yambo_exec_path,printIO=False) + + #End IO + self.yf.IO_close() + + def setup_calculations(self): + """ + Generate workflow tree + """ + + # Directory names (hardcoded) + self.dft_dir = '%s/dft'%self.RUN_path + self.scf_dir = '%s/scf'%dft + self.gkkp_dir = '%s/gkkp'%dft + self.nscf_dir = '%s/nscf'%dft + + # Logicals + self.gkkp_status = False + self.dvscf_status = False + self.scf_status = False + self.nscf_status = False + + # Check if SAVE and/or gkkp dbs are there already + if os.path.isdir('%s/SAVE'%self.RUN_path): + self.yf.msg('SAVE folder found!') + self.is_SAVE_there = True + if os.path.isfile('%s/SAVE/ndb.elph_gkkp') or os.path.isfile('%s/SAVE/ndb.elph_gkkp_expanded'): + self.yf.msg('ndb.elph databases already found!') + self.are_gkkp_there = True + else: + self.are_gkkp_there = False + else: + self.is_SAVE_there = False + self.are_gkkp_there = False + + if not self.are_gkkp_there: + if not os.path.isdir(self.dft_dir): os.mkdir(self.dft_dir) + if not os.path.isdir(self.scf_dir): os.mkdir(self.scf_dir) + if not os.path.isdir(self.gkkp_dir): os.mkdir(self.gkkp_dir) + if not os.path.isdir(self.nscf_dir): os.mkdir(self.nscf_dir) + + # Check if any qe calculations have been already done + self.gkkp_status = check_qe_completed(self.gkkp_dir,self.prefix,self.out_gkkp,calc_type='gkkp') + if self.gkkp_status: + self.yf.msg('gkkp calculation found!') + else: + self.dvscf_status = check_qe_completed(self.gkkp_dir,self.prefix,self.out_dvscf,calc_type='ph') + if self.dvscf_status: + self.yf.msg('dvscf calculation found!') + else: + self.scf_status = check_qe_completed(self.scf_dir,self.prefix,self.out_scf,calc_type='pw') + if self.scf_status: + self.yf.msg('scf calculation found!') + + self.nscf_status = check_qe_completed(self.nscf_dir,self.prefix,self.out_nscf,calc_type='pw') + if self.nscf_status: self.yf.msg('nscf calculation found') + + def run_scf(self): + """ + Run scf calculation + """ + if self.scf_input.system['nbnd'] is None: + raise ValueError('Please specify nbnd in the scf input in order to be able to compute the gkkp elements.') + + # Write down input + inp_name = self.prefix + '.scf' + self.scf_input.write('%s/%s'%(self.scf_dir,inp_name)) + + # Submit calculation + jname = 'scf_'+self.prefix + self.scf_id = shell_qe_run(jname,inp_name,self.out_scf,self.scf_dir,exec=self.pw,scheduler=self.qejobrun) + + def run_dvscf(self): + """ + Run dvscf calculation + """ + # Write down input + inp_name = self.prefix + '.dvscf' + self.dvscf_input.write('%s/%s'%(self.gkkp_dir,inp_name)) + + # Create symlink to qe save if needed + commands = [] + if not os.path.isfile('%s/%s.save'%(self.gkkp_dir,self.prefix)): + commands.append('ln -s %s/%s.save %s/'%(self.scf_dir,self.prefix,self.gkkp_dir)) + + # Submit calculation + jname = 'dvscf_'+self.prefix + self.dvscf_id = shell_qe_run(jname,inp_name,self.out_dvscf,self.gkkp_dir,exec=self.ph,scheduler=self.qejobrun,\ + commands=commands,depend_on_JOBID=self.scf_id) + + def run_gkkp(self): + """ + Run gkkp calculation + """ + # Write down input + inp_name = self.prefix + '.gkkp' + self.gkkp_input.write('%s/%s'%(self.gkkp_dir,inp_name)) + + # Create symlink to qe save if needed + commands = [] + if not os.path.isfile('%s/%s.save'%(self.gkkp_dir,self.prefix)): + commands.append('ln -s %s/%s.save %s/'%(self.scf_dir,self.prefix,self.gkkp_dir)) + + # Submit calculation + jname = 'gkkp_'+self.prefix + self.gkkp_id = shell_qe_run(jname,inp_name,self.out_gkkp,self.gkkp_dir,exec=self.ph,scheduler=self.qejobrun,\ + commands=commands,depend_on_JOBID=self.dvscf_id) + + def run_nscf(self): + """ + Run gkkp calculation + """ + # Write down input + nscf_input = self.generate_nscf_input() + inp_name = self.prefix + '.nscf' + nscf_input.write('%s/%s'%(self.nscf_dir,inp_name)) + + # Create symlink to qe save if needed + commands = [] + if not os.path.isfile('%s/%s.save'%(self.nscf_dir,self.prefix)): + commands.append('ln -s %s/%s.save %s/'%(self.scf_dir,self.prefix,self.nscf_dir)) + + # Dependency here may include gkkp job to ensure that this is the last job to be completed if SAVE is to be generated + if self.wait_up: deps = '%d:%d'%(self.scf_id,self.gkkp_id) + else: deps = self.scf_id + + # Submit calculation + jname = 'gkkp_'+self.prefix + self.gkkp_id = shell_qe_run(jname,inp_name,self.out_nscf,self.nscf_dir,exec=self.pw,scheduler=self.qejobrun,\ + commands=commands,depend_on_JOBID=deps,hang_python=self.wait_up) + + def generate_nscf_input(self): + """ + Create nscf input for yambo SAVE starting from scf input + """ + + nscf_input = deepcopy(self.scf_input) + nscf_input.control['calculation']="'nscf'" + nscf_input.electrons['diago_full_acc'] = ".true." + nscf_input.electrons['conv_thr'] = 1e-8 + nscf_input.electrons['force_symmorphic'] = ".true." + + return nscf_input \ No newline at end of file From 8806ea57d7d96d52d5319c7aad6a4bf9b345088b Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Wed, 4 Nov 2020 17:03:55 +0100 Subject: [PATCH 206/497] started implementation of from_file method for ph.py --- qepy/ph.py | 11 +++++++++++ 1 file changed, 11 insertions(+) diff --git a/qepy/ph.py b/qepy/ph.py index 175a2fc1..4a44c852 100644 --- a/qepy/ph.py +++ b/qepy/ph.py @@ -34,6 +34,17 @@ def from_qpoints(cls,qpoints): else: instance.set_nq(*qpoints) return instance + @classmethod + def from_file(cls,filename): + """ Initialize the QE structure from a file """ + new = cls() + + with open(filename,"r") as f: + new.file_lines = f.readlines() #set file lines + new.store(new.inputph,"inputph") #read &inputph + + return new + @property def prefix(self): return self['prefix'].replace("'",'') From 4bdf061aa098392da6953c75cfc1d06d834926c3 Mon Sep 17 00:00:00 2001 From: palful Date: Thu, 5 Nov 2020 13:27:35 +0100 Subject: [PATCH 207/497] gkkp workflow is ready for *direct* execution. Still not working with slurm job submissions because of dependency issues. --- qepy/ph.py | 11 -- schedulerpy/scheduler.py | 2 +- yambopy/common/calculation_manager.py | 16 +- yambopy/gkkp/compute_gkkp.py | 250 +++++++++++++++++--------- 4 files changed, 175 insertions(+), 104 deletions(-) diff --git a/qepy/ph.py b/qepy/ph.py index 4a44c852..175a2fc1 100644 --- a/qepy/ph.py +++ b/qepy/ph.py @@ -34,17 +34,6 @@ def from_qpoints(cls,qpoints): else: instance.set_nq(*qpoints) return instance - @classmethod - def from_file(cls,filename): - """ Initialize the QE structure from a file """ - new = cls() - - with open(filename,"r") as f: - new.file_lines = f.readlines() #set file lines - new.store(new.inputph,"inputph") #read &inputph - - return new - @property def prefix(self): return self['prefix'].replace("'",'') diff --git a/schedulerpy/scheduler.py b/schedulerpy/scheduler.py index a020083e..8135ca4e 100644 --- a/schedulerpy/scheduler.py +++ b/schedulerpy/scheduler.py @@ -115,7 +115,7 @@ def factory(cls,scheduler=None,cores=None,nodes=None,walltime="1:00:00",**kwargs raise ValueError("Scheduler name %s is invalid"%schedulername) #check type from outside class - self.schedulertype = schedulertype + cls.schedulertype = schedulertype if "nodes" in schedulerconfig and nodes is None: nodes = int(schedulerconfig["nodes"]) diff --git a/yambopy/common/calculation_manager.py b/yambopy/common/calculation_manager.py index 0acce3cd..39d45967 100644 --- a/yambopy/common/calculation_manager.py +++ b/yambopy/common/calculation_manager.py @@ -10,7 +10,7 @@ TODO: Include a shell_run function for all executables """ -def shell_qe_run(job_name,inp_name,out_name,run_dir,exec='pw.x',scheduler=None,depend_on_JOBID=None,hang_python=False,commands=[]): +def shell_qe_run(job_name,inp_name,out_name,run_dir,exec='pw.x',shell_name='qe',scheduler=None,depend_on_JOBID=None,hang_python=False,commands=[]): """ Submit QUANTUM ESPRESSO job @@ -18,6 +18,7 @@ def shell_qe_run(job_name,inp_name,out_name,run_dir,exec='pw.x',scheduler=None,d options: /path/to/pw.x, /path/to/ph.x job_name: job name + shell_name: name of *.sh script which is generated JOBID: job id of simulation that the present job has a dependency on run_dir: where job is run out_name: name of output file @@ -35,19 +36,19 @@ def shell_qe_run(job_name,inp_name,out_name,run_dir,exec='pw.x',scheduler=None,d if scheduler is None: shell = Scheduler.factory(scheduler="bash") else: shell = deepcopy(scheduler) - shell.name = '%s_%s'%(jname,shell.name) + shell.name = '%s_%s'%(job_name,shell.name) # Add dependency if specified - if depend_on_JOBID is not None: + if depend_on_JOBID is not None and shell.schedulertype != 'bash': dependency='afterok:%s'%depend_on_JOBID - shell.dependency=dependency + shell.get_arg("dependency",'%s'%dependency) # Add additional commands if present if len(commands) != 0: for command in commands: shell.add_command(command) shell.add_mpirun_command('%s -inp %s > %s'%(exec,inp_name,out_name)) - shell.run(filename='%s/qe.sh'%run_dir) ### Specify run path + shell.run(filename='%s/%s.sh'%(run_dir,shell_name)) ### Specify run path # Manage submissions if specified if hang_python: wait_for_job(shell,run_dir) @@ -58,7 +59,6 @@ def shell_qe_run(job_name,inp_name,out_name,run_dir,exec='pw.x',scheduler=None,d return this_job_id - def check_qe_completed(folder,prefix,output_file,calc_type='pw'): """ Check if qe calculation has correctly completed. @@ -81,7 +81,7 @@ def check_qe_completed(folder,prefix,output_file,calc_type='pw'): elif calc_type=='gkkp' and not os.path.isdir('%s/elph_dir'%folder): status = False return status - else: + if calc_type != 'pw' and calc_type != 'ph' and calc_type != 'gkkp': raise ValueError("calc_type not recognised: it has to be either 'pw' or 'ph' or 'gkkp'.") # Next, check if output is correctly completed @@ -92,4 +92,4 @@ def check_qe_completed(folder,prefix,output_file,calc_type='pw'): except subprocess.CalledProcessError as e: check = "" if check != "DONE.": status = False - return status \ No newline at end of file + return status diff --git a/yambopy/gkkp/compute_gkkp.py b/yambopy/gkkp/compute_gkkp.py index 7ee3262d..b0ea541a 100644 --- a/yambopy/gkkp/compute_gkkp.py +++ b/yambopy/gkkp/compute_gkkp.py @@ -1,5 +1,5 @@ -from yambopy import * from qepy import * +from yambopy import * from schedulerpy import * import os from copy import deepcopy @@ -12,30 +12,30 @@ class YamboGkkpCompute(): Inputs needed: - work_dir: directory where flow is run and yambo SAVE will appear - - scf_input: pw scf input file - - dvscf_input: ph dvscf input file - - gkkp_input: ph gkkp input file - - expand: whether to expand the matrix elements - - pw_exec_path, yambo_exec_path: paths to executables + - scf_input: pw scf input file [NOTE: dvscf and gkkp inputs are automatically generated, check parameters if interested] + - pw_exec_path: path to executables - qe_scheduler: optional scheduler for cluster submission - - wait_up: if True, during cluster submission python process remains active and creates SAVE at the end - if False, python process exits after submitting jobs and class must be called again to generate SAVE later - + - with_SAVE: if True, workflow will generate yambo SAVE at the end (the python master process will remain active). + The workflow can be called a second time switchin with_SAVE to True to immediately generate the SAVE. + + [SUBOPTIONS for with_SAVE] + + -- expand: whether to expand the matrix elements + -- yambo_exec_path: path to executables + TODO: allow for random qpoints in ph calculations """ - def __init__(self,scf_input,dvscf_input,gkkp_input,work_dir='.',pw_exec_path='',yambo_exec_path='',qe_scheduler=None,expand=False,wait_up=False): + def __init__(self,scf_input,work_dir='.',pw_exec_path='',qe_scheduler=None,with_SAVE=False,yambo_exec_path='',expand=False): - self.RUN_path = work_dir + self.RUN_path = os.path.abspath(work_dir) + self.wait_up = with_SAVE #Slightly restructure dependencies and waith for job completions if SAVE is to be created #Configuring schedulers - self.frontend = Scheduler.factory(scheduler="bash") - if qe_scheduler is not None: #Here we use, e.g., slurm - self.qejobrun = qe_scheduler - self.wait_up = wait_up - else: - self.qejobrun = Scheduler.factory(scheduler="bash") - self.wait_up = False + if with_SAVE: self.frontend = Scheduler.factory(scheduler="bash") # SAVE is created by python process, not submitted job + + if qe_scheduler is not None: self.qejobrun= qe_scheduler # Here we use, e.g., slurm + else: self.qejobrun = Scheduler.factory(scheduler="bash") # Run without submission #Executables if yambo_exec_path != '': yambo_exec_path+='/' @@ -48,10 +48,8 @@ def __init__(self,scf_input,dvscf_input,gkkp_input,work_dir='.',pw_exec_path='', self.ph = pw_exec_path + 'ph.x' # Inputs - self.scf_input = scf_input - self.dvscf_input = dvscf_input - self.gkkp_input = gkkp_input - self.prefix = self.scf_input['prefix'] + self.scf_input = scf_input + self.prefix = scf_input.prefix # Output names self.out_scf = 'scf.out' @@ -70,29 +68,36 @@ def __init__(self,scf_input,dvscf_input,gkkp_input,work_dir='.',pw_exec_path='', # Run jobs if not self.scf_status: - self.run_scf() self.yf.msg('Running scf.') + self.run_scf() if not self.dvscf_status: - self.run_dvscf() self.yf.msg('Running dvscf.') + self.run_dvscf() if not self.gkkp_status: - self.run_gkkp() self.yf.msg('Running gkkp.') + self.run_gkkp() if not self.nscf_status: - self.run_nscf() self.yf.msg('Running nscf.') + self.run_nscf() - # Create SAVE - if not self.are_gkkp_there: - if self.is_SAVE_there: os.rmdir('%s/SAVE'%self.RUN_path) - if expand: save_type = 'expanded_elph' - else: save_type = 'elph' + # [OPTIONAL] Create SAVE + if with_SAVE: + self.setup_SAVE() + + if not self.are_gkkp_there: + if self.is_SAVE_there: + import shutil + shutil.rmtree('%s/SAVE'%self.RUN_path) + if expand: save_type = 'expanded_elph' + else: save_type = 'elph' - CreateYamboSave(self.prefix,save_type=save_type,nscf=self.nscf_dir,elph_path=self.gkkp_dir,database=self.RUN_path,\ - yambo_exec_path=yambo_exec_path,printIO=False) + self.yf.msg('---- Generating SAVE folder: ----') + CreateYamboSave(self.prefix,save_type=save_type,nscf=self.nscf_dir,elph_path=self.gkkp_dir,database=self.RUN_path,\ + yambo_exec_path=yambo_exec_path,printIO=True) + self.clean_rubbish() #End IO self.yf.IO_close() @@ -103,10 +108,10 @@ def setup_calculations(self): """ # Directory names (hardcoded) - self.dft_dir = '%s/dft'%self.RUN_path - self.scf_dir = '%s/scf'%dft - self.gkkp_dir = '%s/gkkp'%dft - self.nscf_dir = '%s/nscf'%dft + dft_dir = '%s/dft'%self.RUN_path + self.scf_dir = '%s/scf'%dft_dir + self.gkkp_dir = '%s/gkkp'%dft_dir + self.nscf_dir = '%s/nscf'%dft_dir # Logicals self.gkkp_status = False @@ -114,11 +119,46 @@ def setup_calculations(self): self.scf_status = False self.nscf_status = False + if not os.path.isdir(dft_dir): os.mkdir(dft_dir) + if not os.path.isdir(self.scf_dir): os.mkdir(self.scf_dir) + if not os.path.isdir(self.gkkp_dir): os.mkdir(self.gkkp_dir) + if not os.path.isdir(self.nscf_dir): os.mkdir(self.nscf_dir) + + # Check if any gkkp->dvscf->scf calculations have been already done + self.gkkp_status = check_qe_completed(self.gkkp_dir,self.prefix,self.out_gkkp,calc_type='gkkp') + if self.gkkp_status: + self.yf.msg('gkkp calculation found!') + self.dvscf_status = True + else: + self.dvscf_status = check_qe_completed(self.gkkp_dir,self.prefix,self.out_dvscf,calc_type='ph') + if self.dvscf_status: + self.yf.msg('dvscf calculation found!') + else: + self.scf_status = check_qe_completed(self.scf_dir,self.prefix,self.out_scf,calc_type='pw') + if self.scf_status: + self.yf.msg('scf calculation found!') + + # Check if any nscf->scf calculations have been already done + self.nscf_status = check_qe_completed(self.nscf_dir,self.prefix,self.out_nscf,calc_type='pw') + if self.nscf_status: + self.yf.msg('nscf calculation found') + self.scf_status = True + else: + if not self.scf_status: + self.scf_status = check_qe_completed(self.scf_dir,self.prefix,self.out_scf,calc_type='pw') + if self.scf_status: self.yf.msg('scf calculation found!') + + def setup_SAVE(self): + """ + Expand the workflow tree to include yambo SAVE + """ + # Check if SAVE and/or gkkp dbs are there already - if os.path.isdir('%s/SAVE'%self.RUN_path): + save_dir = '%s/SAVE'%self.RUN_path + if os.path.isdir(save_dir): self.yf.msg('SAVE folder found!') self.is_SAVE_there = True - if os.path.isfile('%s/SAVE/ndb.elph_gkkp') or os.path.isfile('%s/SAVE/ndb.elph_gkkp_expanded'): + if os.path.isfile('%s/ndb.elph_gkkp'%save_dir) or os.path.isfile('%s/ndb.elph_gkkp_expanded'%save_dir): self.yf.msg('ndb.elph databases already found!') self.are_gkkp_there = True else: @@ -127,28 +167,6 @@ def setup_calculations(self): self.is_SAVE_there = False self.are_gkkp_there = False - if not self.are_gkkp_there: - if not os.path.isdir(self.dft_dir): os.mkdir(self.dft_dir) - if not os.path.isdir(self.scf_dir): os.mkdir(self.scf_dir) - if not os.path.isdir(self.gkkp_dir): os.mkdir(self.gkkp_dir) - if not os.path.isdir(self.nscf_dir): os.mkdir(self.nscf_dir) - - # Check if any qe calculations have been already done - self.gkkp_status = check_qe_completed(self.gkkp_dir,self.prefix,self.out_gkkp,calc_type='gkkp') - if self.gkkp_status: - self.yf.msg('gkkp calculation found!') - else: - self.dvscf_status = check_qe_completed(self.gkkp_dir,self.prefix,self.out_dvscf,calc_type='ph') - if self.dvscf_status: - self.yf.msg('dvscf calculation found!') - else: - self.scf_status = check_qe_completed(self.scf_dir,self.prefix,self.out_scf,calc_type='pw') - if self.scf_status: - self.yf.msg('scf calculation found!') - - self.nscf_status = check_qe_completed(self.nscf_dir,self.prefix,self.out_nscf,calc_type='pw') - if self.nscf_status: self.yf.msg('nscf calculation found') - def run_scf(self): """ Run scf calculation @@ -161,67 +179,83 @@ def run_scf(self): self.scf_input.write('%s/%s'%(self.scf_dir,inp_name)) # Submit calculation - jname = 'scf_'+self.prefix + jname = 'scf' self.scf_id = shell_qe_run(jname,inp_name,self.out_scf,self.scf_dir,exec=self.pw,scheduler=self.qejobrun) def run_dvscf(self): """ Run dvscf calculation """ - # Write down input + # Generate and write down input + dvscf_input = self.generate_ph_input('dvscf') inp_name = self.prefix + '.dvscf' - self.dvscf_input.write('%s/%s'%(self.gkkp_dir,inp_name)) + dvscf_input.write('%s/%s'%(self.gkkp_dir,inp_name)) # Create symlink to qe save if needed commands = [] - if not os.path.isfile('%s/%s.save'%(self.gkkp_dir,self.prefix)): + if not os.path.islink('%s/%s.save'%(self.gkkp_dir,self.prefix)): commands.append('ln -s %s/%s.save %s/'%(self.scf_dir,self.prefix,self.gkkp_dir)) + + # Manage dependency + if self.scf_status: depend = None # No dependency if scf was found + else: depend = self.scf_id # Submit calculation - jname = 'dvscf_'+self.prefix - self.dvscf_id = shell_qe_run(jname,inp_name,self.out_dvscf,self.gkkp_dir,exec=self.ph,scheduler=self.qejobrun,\ - commands=commands,depend_on_JOBID=self.scf_id) + jname = 'dvscf' + self.dvscf_id = shell_qe_run(jname,inp_name,self.out_dvscf,self.gkkp_dir,exec=self.ph,shell_name='dvscf',\ + scheduler=self.qejobrun,commands=commands,depend_on_JOBID=depend) def run_gkkp(self): """ Run gkkp calculation """ - # Write down input + # Generate and write down input + gkkp_input = self.generate_ph_input('gkkp') inp_name = self.prefix + '.gkkp' - self.gkkp_input.write('%s/%s'%(self.gkkp_dir,inp_name)) + gkkp_input.write('%s/%s'%(self.gkkp_dir,inp_name)) # Create symlink to qe save if needed commands = [] - if not os.path.isfile('%s/%s.save'%(self.gkkp_dir,self.prefix)): + if not os.path.islink('%s/%s.save'%(self.gkkp_dir,self.prefix)): commands.append('ln -s %s/%s.save %s/'%(self.scf_dir,self.prefix,self.gkkp_dir)) + # Manage dependency + if self.dvscf_status: depend = None # No dependency if dvscf was found + else: depend = self.dvscf_id + # Submit calculation - jname = 'gkkp_'+self.prefix - self.gkkp_id = shell_qe_run(jname,inp_name,self.out_gkkp,self.gkkp_dir,exec=self.ph,scheduler=self.qejobrun,\ - commands=commands,depend_on_JOBID=self.dvscf_id) + jname = 'gkkp' + self.gkkp_id = shell_qe_run(jname,inp_name,self.out_gkkp,self.gkkp_dir,exec=self.ph,shell_name='gkkp',\ + scheduler=self.qejobrun,commands=commands,depend_on_JOBID=depend) def run_nscf(self): """ - Run gkkp calculation + Run nscf calculation """ - # Write down input + # Generate and write down input nscf_input = self.generate_nscf_input() inp_name = self.prefix + '.nscf' nscf_input.write('%s/%s'%(self.nscf_dir,inp_name)) # Create symlink to qe save if needed commands = [] - if not os.path.isfile('%s/%s.save'%(self.nscf_dir,self.prefix)): - commands.append('ln -s %s/%s.save %s/'%(self.scf_dir,self.prefix,self.nscf_dir)) + if not os.path.isdir('%s/%s.save'%(self.nscf_dir,self.prefix)): + commands.append('cp -r %s/%s.save %s/'%(self.scf_dir,self.prefix,self.nscf_dir)) # Dependency here may include gkkp job to ensure that this is the last job to be completed if SAVE is to be generated - if self.wait_up: deps = '%d:%d'%(self.scf_id,self.gkkp_id) - else: deps = self.scf_id + if self.wait_up: + if self.gkkp_status and self.scf_status: depend = None # No dependency if scf and gkkp were found + elif self.gkkp_status and not self.scf_status: depend = self.gkkp_id # scf was found, not gkkp + elif not self.gkkp_status and self.scf_status: depend = self.scf_id # gkkp was found, not scf + else: depend = '%d:%d'%(self.scf_id,self.gkkp_id) # double dependency + else: + if self.scf_status: depend = None # No dependency if scf was found + else: depend = self.scf_id # Submit calculation - jname = 'gkkp_'+self.prefix + jname = 'nscf' self.gkkp_id = shell_qe_run(jname,inp_name,self.out_nscf,self.nscf_dir,exec=self.pw,scheduler=self.qejobrun,\ - commands=commands,depend_on_JOBID=deps,hang_python=self.wait_up) + commands=commands,depend_on_JOBID=depend,hang_python=self.wait_up) def generate_nscf_input(self): """ @@ -232,6 +266,54 @@ def generate_nscf_input(self): nscf_input.control['calculation']="'nscf'" nscf_input.electrons['diago_full_acc'] = ".true." nscf_input.electrons['conv_thr'] = 1e-8 - nscf_input.electrons['force_symmorphic'] = ".true." + nscf_input.system['force_symmorphic'] = ".true." - return nscf_input \ No newline at end of file + return nscf_input + + def generate_ph_input(self,mode): + """ + Create dvscf or gkkp input starting from scf input + + - mode: either 'dvscf' or 'gkkp' + """ + + from qepy import PhIn + ph_input = PhIn() + # Common to dvscf and gkkp + ph_input['prefix'] = "'%s'"%self.prefix + ph_input['fildyn'] = "'%s'"%(self.prefix+'.dyn') + nq1,nq2,nq3 = [ int(nk) for nk in self.scf_input.kpoints ] + ph_input.set_nq(nq1,nq2,nq3) + ph_input['tr2_ph'] = 1e-14 + ph_input['fildvscf']="'dvscf'" + ph_input['ldisp']='.true.' + ph_input['qplot']='.false.' + # Only dvscf + if mode=='dvscf': + ph_input['electron_phonon']="'dvscf'" + ph_input['recover']='.true.' + ph_input['trans']='.true.' + elif mode=='gkkp': + ph_input['electron_phonon']="'yambo'" + ph_input['trans']='.false.' + else: raise ValueError("ph input mode not recognized (either 'dvscf' or 'gkkp')") + + return ph_input + + def clean_rubbish(self): + """ + Remove logs, reports and inputs generated during SAVE creation + """ + from glob import glob + logs1 = glob('l-*') + logs2 = glob('l_*') + reports1 = glob('r-*') + reports2 = glob('r_*') + setups = glob('setup.in*') + for log in logs1: os.remove(log) + for log in logs2: os.remove(log) + for report in reports1: os.remove(report) + for report in reports2: os.remove(report) + for setup in setups: os.remove(setup) + os.remove('gkkp.in') + From 2a049d4eddb9a753f633f5e62376fb3575b28bf1 Mon Sep 17 00:00:00 2001 From: palful Date: Thu, 5 Nov 2020 19:46:43 +0100 Subject: [PATCH 208/497] Finished gkkp workflow --- yambopy/common/calculation_manager.py | 7 +++--- yambopy/gkkp/compute_gkkp.py | 31 +++++++++++++++------------ 2 files changed, 21 insertions(+), 17 deletions(-) diff --git a/yambopy/common/calculation_manager.py b/yambopy/common/calculation_manager.py index 39d45967..07ff91c6 100644 --- a/yambopy/common/calculation_manager.py +++ b/yambopy/common/calculation_manager.py @@ -1,3 +1,4 @@ +from yambopy.common.workflow import wait_for_job import subprocess import os from schedulerpy import * @@ -19,7 +20,7 @@ def shell_qe_run(job_name,inp_name,out_name,run_dir,exec='pw.x',shell_name='qe', job_name: job name shell_name: name of *.sh script which is generated - JOBID: job id of simulation that the present job has a dependency on + depend_on_JOBID: job id of simulation that the present job has a dependency on run_dir: where job is run out_name: name of output file inp_name: name of input file @@ -34,14 +35,14 @@ def shell_qe_run(job_name,inp_name,out_name,run_dir,exec='pw.x',shell_name='qe', # Copy scheduler instance in order to safely edit it if scheduler is None: shell = Scheduler.factory(scheduler="bash") - else: shell = deepcopy(scheduler) + else: shell = deepcopy(scheduler) shell.name = '%s_%s'%(job_name,shell.name) # Add dependency if specified if depend_on_JOBID is not None and shell.schedulertype != 'bash': dependency='afterok:%s'%depend_on_JOBID - shell.get_arg("dependency",'%s'%dependency) + shell.kwargs['dependency']=dependency # Add additional commands if present if len(commands) != 0: diff --git a/yambopy/gkkp/compute_gkkp.py b/yambopy/gkkp/compute_gkkp.py index b0ea541a..8ae41cfc 100644 --- a/yambopy/gkkp/compute_gkkp.py +++ b/yambopy/gkkp/compute_gkkp.py @@ -6,17 +6,20 @@ class YamboGkkpCompute(): """ - Class to obtain yambo ndb.elph* databases starting from scratch. + Class to obtain qe s.dbph* and yambo ndb.elph* databases starting from scratch. - It runs the necessary pw.x and ph.x simulations, followed by the yambo setup. + It runs the necessary pw.x and ph.x simulations, optionally followed by the yambo setup. Inputs needed: - - work_dir: directory where flow is run and yambo SAVE will appear + - scf_input: pw scf input file [NOTE: dvscf and gkkp inputs are automatically generated, check parameters if interested] + + + - work_dir: directory where flow is run and yambo SAVE will appear - pw_exec_path: path to executables - qe_scheduler: optional scheduler for cluster submission - with_SAVE: if True, workflow will generate yambo SAVE at the end (the python master process will remain active). - The workflow can be called a second time switchin with_SAVE to True to immediately generate the SAVE. + The workflow can be called a second time switching with_SAVE to True to immediately generate the SAVE. [SUBOPTIONS for with_SAVE] @@ -28,12 +31,11 @@ class YamboGkkpCompute(): def __init__(self,scf_input,work_dir='.',pw_exec_path='',qe_scheduler=None,with_SAVE=False,yambo_exec_path='',expand=False): + if not os.path.isdir(work_dir): os.mkdir(work_dir) self.RUN_path = os.path.abspath(work_dir) self.wait_up = with_SAVE #Slightly restructure dependencies and waith for job completions if SAVE is to be created #Configuring schedulers - if with_SAVE: self.frontend = Scheduler.factory(scheduler="bash") # SAVE is created by python process, not submitted job - if qe_scheduler is not None: self.qejobrun= qe_scheduler # Here we use, e.g., slurm else: self.qejobrun = Scheduler.factory(scheduler="bash") # Run without submission @@ -247,14 +249,14 @@ def run_nscf(self): if self.gkkp_status and self.scf_status: depend = None # No dependency if scf and gkkp were found elif self.gkkp_status and not self.scf_status: depend = self.gkkp_id # scf was found, not gkkp elif not self.gkkp_status and self.scf_status: depend = self.scf_id # gkkp was found, not scf - else: depend = '%d:%d'%(self.scf_id,self.gkkp_id) # double dependency + else: depend = '%s:%s'%(self.scf_id,self.gkkp_id) # double dependency else: if self.scf_status: depend = None # No dependency if scf was found else: depend = self.scf_id # Submit calculation jname = 'nscf' - self.gkkp_id = shell_qe_run(jname,inp_name,self.out_nscf,self.nscf_dir,exec=self.pw,scheduler=self.qejobrun,\ + self.nscf_id = shell_qe_run(jname,inp_name,self.out_nscf,self.nscf_dir,exec=self.pw,scheduler=self.qejobrun,\ commands=commands,depend_on_JOBID=depend,hang_python=self.wait_up) def generate_nscf_input(self): @@ -305,15 +307,16 @@ def clean_rubbish(self): Remove logs, reports and inputs generated during SAVE creation """ from glob import glob - logs1 = glob('l-*') - logs2 = glob('l_*') - reports1 = glob('r-*') - reports2 = glob('r_*') - setups = glob('setup.in*') + run_dir = self.RUN_path+'/' + logs1 = glob(run_dir+'l-*') + logs2 = glob(run_dir+'l_*') + reports1 = glob(run_dir+'r-*') + reports2 = glob(run_dir+'r_*') + setups = glob(run_dir+'setup.in*') for log in logs1: os.remove(log) for log in logs2: os.remove(log) for report in reports1: os.remove(report) for report in reports2: os.remove(report) for setup in setups: os.remove(setup) - os.remove('gkkp.in') + os.remove(run_dir+'gkkp.in') From 1589598d29343179ba6e2cfc9d98a8d23faa9431 Mon Sep 17 00:00:00 2001 From: palful Date: Fri, 6 Nov 2020 13:59:37 +0100 Subject: [PATCH 209/497] Added dynmat calculation for ASR and LO mode to gkkp flow --- yambopy/common/calculation_manager.py | 16 +++++++--- yambopy/gkkp/compute_gkkp.py | 45 +++++++++++++++++++++++++-- 2 files changed, 53 insertions(+), 8 deletions(-) diff --git a/yambopy/common/calculation_manager.py b/yambopy/common/calculation_manager.py index 07ff91c6..55d4fe32 100644 --- a/yambopy/common/calculation_manager.py +++ b/yambopy/common/calculation_manager.py @@ -11,12 +11,12 @@ TODO: Include a shell_run function for all executables """ -def shell_qe_run(job_name,inp_name,out_name,run_dir,exec='pw.x',shell_name='qe',scheduler=None,depend_on_JOBID=None,hang_python=False,commands=[]): +def shell_qe_run(job_name,inp_name,out_name,run_dir,exec='pw.x',shell_name='qe',scheduler=None,depend_on_JOBID=None,hang_python=False,pre_run=[],pos_run=[]): """ Submit QUANTUM ESPRESSO job exec: executable to be run with full path. - options: /path/to/pw.x, /path/to/ph.x + options: /path/to/pw.x, /path/to/ph.x job_name: job name shell_name: name of *.sh script which is generated @@ -25,6 +25,7 @@ def shell_qe_run(job_name,inp_name,out_name,run_dir,exec='pw.x',shell_name='qe', out_name: name of output file inp_name: name of input file scheduler: instance of scheduler class (if not present, bash is initialised) + pre_run / pos_run: LISTS containing commands to be added before / after the mpirun command hang_python: if True, python process sleeps until job is completed returns id of present submitted job (-1 if scheduler is bash) @@ -45,9 +46,14 @@ def shell_qe_run(job_name,inp_name,out_name,run_dir,exec='pw.x',shell_name='qe', shell.kwargs['dependency']=dependency # Add additional commands if present - if len(commands) != 0: - for command in commands: shell.add_command(command) - + if len(pre_run) != 0: + for command in pre_run: shell.pre_run.append(command) + + # Additional commands to be executed after the main mpirun command + if len(pos_run) != 0: + for command in pos_run: shell.pos_run.append(command) + + # Main mpirun command shell.add_mpirun_command('%s -inp %s > %s'%(exec,inp_name,out_name)) shell.run(filename='%s/%s.sh'%(run_dir,shell_name)) ### Specify run path diff --git a/yambopy/gkkp/compute_gkkp.py b/yambopy/gkkp/compute_gkkp.py index 8ae41cfc..94f57550 100644 --- a/yambopy/gkkp/compute_gkkp.py +++ b/yambopy/gkkp/compute_gkkp.py @@ -48,6 +48,7 @@ def __init__(self,scf_input,work_dir='.',pw_exec_path='',qe_scheduler=None,with_ if pw_exec_path != '': pw_exec_path+='/' self.pw = pw_exec_path + 'pw.x' self.ph = pw_exec_path + 'ph.x' + self.dynmat = pw_exec_path + 'dynmat.x' # Inputs self.scf_input = scf_input @@ -193,6 +194,14 @@ def run_dvscf(self): inp_name = self.prefix + '.dvscf' dvscf_input.write('%s/%s'%(self.gkkp_dir,inp_name)) + # Generate and write down dynmat input + dynmat_input = self.generate_dynmat_input() + dynp_name = self.prefix + '.dynmat' + dynmat_input.write('%s/%s'%(self.gkkp_dir,dynp_name)) + + # Set dynmat run after completion of main task + dyn_run = ["mpirun -np 1 %s -inp %s > dynmat.out"%(self.dynmat,dynp_name)] + # Create symlink to qe save if needed commands = [] if not os.path.islink('%s/%s.save'%(self.gkkp_dir,self.prefix)): @@ -205,7 +214,7 @@ def run_dvscf(self): # Submit calculation jname = 'dvscf' self.dvscf_id = shell_qe_run(jname,inp_name,self.out_dvscf,self.gkkp_dir,exec=self.ph,shell_name='dvscf',\ - scheduler=self.qejobrun,commands=commands,depend_on_JOBID=depend) + scheduler=self.qejobrun,pre_run=commands,pos_run=dyn_run,depend_on_JOBID=depend) def run_gkkp(self): """ @@ -228,7 +237,7 @@ def run_gkkp(self): # Submit calculation jname = 'gkkp' self.gkkp_id = shell_qe_run(jname,inp_name,self.out_gkkp,self.gkkp_dir,exec=self.ph,shell_name='gkkp',\ - scheduler=self.qejobrun,commands=commands,depend_on_JOBID=depend) + scheduler=self.qejobrun,pre_run=commands,depend_on_JOBID=depend) def run_nscf(self): """ @@ -257,7 +266,7 @@ def run_nscf(self): # Submit calculation jname = 'nscf' self.nscf_id = shell_qe_run(jname,inp_name,self.out_nscf,self.nscf_dir,exec=self.pw,scheduler=self.qejobrun,\ - commands=commands,depend_on_JOBID=depend,hang_python=self.wait_up) + pre_run=commands,depend_on_JOBID=depend,hang_python=self.wait_up) def generate_nscf_input(self): """ @@ -292,9 +301,16 @@ def generate_ph_input(self,mode): ph_input['qplot']='.false.' # Only dvscf if mode=='dvscf': + + # Add effective charges if dealing with a non-metal + is_insulator = 'occupations' not in self.scf_input.system or self.scf_input.system['occupations'] != "'smearing'" + if is_insulator: ph_input['epsil']='.true.' + self.is_insulator = is_insulator + ph_input['electron_phonon']="'dvscf'" ph_input['recover']='.true.' ph_input['trans']='.true.' + elif mode=='gkkp': ph_input['electron_phonon']="'yambo'" ph_input['trans']='.false.' @@ -302,6 +318,29 @@ def generate_ph_input(self,mode): return ph_input + def generate_dynmat_input(self): + """ + Create dynmat input file in order to treat issues with the frequencies at the Gamma point: + -- Apply the acoustic sum rule + -- Correct the LO mode (if non-metal) + + Outputs are saved in the gkkp folder as prefix.GAMMA_eigs_eivs and prefix.GAMMA_eigs_norm_eivs + """ + from qepy import DynmatIn + dm_input = DynmatIn() + dm_input['asr']="'crystal'" + dm_input['fildyn']="'%s.dyn1'"%self.prefix + dm_input['fileig']="'%s.GAMMA_eigs_eivs'"%self.prefix + dm_input['filout']="'%s.GAMMA_eigs_norm_eivs'"%self.prefix + + # Add LO correction along first cartesian axis if dealing with non-metal + if self.is_insulator: + dm_input['q(1)']=1 + dm_input['q(2)']=0 + dm_input['q(3)']=0 + + return dm_input + def clean_rubbish(self): """ Remove logs, reports and inputs generated during SAVE creation From 276a54da150731ba399e72c80c6f3cc52f29b91c Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Fri, 6 Nov 2020 17:09:45 +0100 Subject: [PATCH 210/497] Started updated script to generate band plots --- scripts/generate_bands.py | 43 +++++++++++++++++++++++++++++++++++++++ 1 file changed, 43 insertions(+) create mode 100644 scripts/generate_bands.py diff --git a/scripts/generate_bands.py b/scripts/generate_bands.py new file mode 100644 index 00000000..4325f8d0 --- /dev/null +++ b/scripts/generate_bands.py @@ -0,0 +1,43 @@ +import os +from yambopy import * +from schedulerpy import * +import argparse + +""" +Script to produce band structure data and visualization from QE. + +It reads data-file-schema.xml found in the save folders of newer pw versions. + +- INPUT +This is a yaml file in the following format, to be copy-pasted and edited: + + :: yaml + + PLACE EXAMPLE + + :: + +The input parameters are: + - save_dir: path to QE save folder + - KPTs: band circuit in reduced coordinates + - KPTs_labels: labels for the band circuit points + - shift_Delta_c_v: k-dependent scissor shift as a list of three values (gap shift, cond. stretch, val. stretch) + + - n_valence_bands: AUTOMATICALLY DETERMINE +""" + +def some_function(): + """ + Sample function + """ + return some_function.__doc__ + +if __name__ == "__main__": + + parser = argparse.ArgumentParser(description='Generate band plot') + parser.add_argument('-i','--input', type=str,help=' Path to input file', required=True) + args = parser.parse_args() + + inp = args.input + + From 6024e96b9745e914c712c6b12a5732cb2f629037 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Fri, 6 Nov 2020 19:07:37 +0100 Subject: [PATCH 211/497] yaml IO implemented --- scripts/generate_bands.py | 43 ++++++++++++++++++++++++++++++++------- 1 file changed, 36 insertions(+), 7 deletions(-) diff --git a/scripts/generate_bands.py b/scripts/generate_bands.py index 4325f8d0..4ae6b7f3 100644 --- a/scripts/generate_bands.py +++ b/scripts/generate_bands.py @@ -1,7 +1,6 @@ -import os -from yambopy import * -from schedulerpy import * +import yaml import argparse +import numpy as np """ Script to produce band structure data and visualization from QE. @@ -18,7 +17,7 @@ :: The input parameters are: - - save_dir: path to QE save folder + - save_dir: path to folder containing 'data-file-schema.xml' (in principle the QE save folder) - KPTs: band circuit in reduced coordinates - KPTs_labels: labels for the band circuit points - shift_Delta_c_v: k-dependent scissor shift as a list of three values (gap shift, cond. stretch, val. stretch) @@ -26,11 +25,36 @@ - n_valence_bands: AUTOMATICALLY DETERMINE """ -def some_function(): +def read_input(inp_file): """ - Sample function + Read input file in yaml format (see above docstring) """ - return some_function.__doc__ + + # Get input data in dictionary form + stream = open(inp_file, 'r') + dictionary = yaml.load(stream) + stream.close() + + # Transform input data in shape used by the code + if 'save_dir' not in dictionary: + raise ValueError('QE save path save_dir not found in the input file') + else: + save_dir = dictionary['save_dir'] + prefix = save_dir.split('/')[-1][:-5] + + if 'KPTs' not in dictionary: raise ValueError('Band circuit KPTs not found in the input file.') + else: KPTs = dictionary['KPTs'] + + if 'KPTs_labels' not in dictionary: raise ValueError('Kpoint labels KPTs_labels not found in the input file.') + else: KPTs_labels = dictionary['KPTs_labels'] + + if 'shift_Delta_c_v' in dictionary: + shift_Delta_c_v = np.array( dictionary['shift_Delta_c_v'] ) + if ( shift_Delta_c_v == np.array([0.,1.,1.]) ).all(): shift_Delta_c_v = None + else: + shift_Delta_c_v = None + + return prefix, save_dir, KPTs, KPTs_labels, shift_Delta_c_v if __name__ == "__main__": @@ -39,5 +63,10 @@ def some_function(): args = parser.parse_args() inp = args.input + + # Read input data + prefix, save_dir, KPTs, KPTs_labels, shift_Delta_c_v = read_input(inp) + + From b735a2704eafc7ffeda953467cbed429ca3b294c Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Fri, 6 Nov 2020 19:13:18 +0100 Subject: [PATCH 212/497] small fixes --- scripts/generate_bands.py | 16 ++++++++++------ 1 file changed, 10 insertions(+), 6 deletions(-) diff --git a/scripts/generate_bands.py b/scripts/generate_bands.py index 4ae6b7f3..15733fea 100644 --- a/scripts/generate_bands.py +++ b/scripts/generate_bands.py @@ -30,11 +30,17 @@ def read_input(inp_file): Read input file in yaml format (see above docstring) """ - # Get input data in dictionary form + # Get input data from yaml file in dictionary form stream = open(inp_file, 'r') dictionary = yaml.load(stream) stream.close() + global save_dir + global prefix + global KPTs + global KPTs_labels + global shift_Delta_c_v + # Transform input data in shape used by the code if 'save_dir' not in dictionary: raise ValueError('QE save path save_dir not found in the input file') @@ -52,9 +58,7 @@ def read_input(inp_file): shift_Delta_c_v = np.array( dictionary['shift_Delta_c_v'] ) if ( shift_Delta_c_v == np.array([0.,1.,1.]) ).all(): shift_Delta_c_v = None else: - shift_Delta_c_v = None - - return prefix, save_dir, KPTs, KPTs_labels, shift_Delta_c_v + shift_Delta_c_v = None if __name__ == "__main__": @@ -64,8 +68,8 @@ def read_input(inp_file): inp = args.input - # Read input data - prefix, save_dir, KPTs, KPTs_labels, shift_Delta_c_v = read_input(inp) + # Read input file + read_input(inp) From c33aa1030b5333aceb0ff3a56a154b39df2f4eec Mon Sep 17 00:00:00 2001 From: palful Date: Tue, 17 Nov 2020 16:16:25 +0100 Subject: [PATCH 213/497] Changed double grid mode from 'mixed' to 'unexpanded' --- yambopy/double_grid/dg_convergence.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/yambopy/double_grid/dg_convergence.py b/yambopy/double_grid/dg_convergence.py index 3b33cf61..22a80d86 100644 --- a/yambopy/double_grid/dg_convergence.py +++ b/yambopy/double_grid/dg_convergence.py @@ -24,7 +24,8 @@ class YamboDG_Optimize(): 3. yambo FG [STEPS='3'] 4. if 'converge_DG' is on (therefore with yambo--> ip): -- TODO: Analyis, report, plot results and give ip-converged value [STEPS='4'] - + -- TODO: Move the double grid generation functions to a different submodule + - Scheme of the workflow: -- If job submissions are used, the workflow is better submitted in subsequent steps -- If planning a parallel traversal (each independent branch simultaneously) of this tree @@ -373,7 +374,7 @@ def generate_ypp_input_map_grid(self,folder,fg_num,inp_nm): """ yppin = YamboIn() yppin.arguments.append('kpts_map') - yppin['FineGd_mode']='mixed' + yppin['FineGd_mode']='unexpanded' yppin['BZ_DbGd_Nk']=fg_num yppin.arguments.append('SkipCheck') yppin['FineGd_DB1_paths'] = ['./dg_SAVE'] From bc576215134b139ab120b7bb29009914dc73e96c Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Wed, 2 Dec 2020 19:21:34 +0100 Subject: [PATCH 214/497] Progress in generate_bands script --- scripts/generate_bands.py | 230 ++++++++++++++++++++++++++++++++++++-- scripts/yambopy | 49 ++++++++ yambopy/dbs/elphondb.py | 4 +- 3 files changed, 270 insertions(+), 13 deletions(-) diff --git a/scripts/generate_bands.py b/scripts/generate_bands.py index 15733fea..2812f66c 100644 --- a/scripts/generate_bands.py +++ b/scripts/generate_bands.py @@ -1,18 +1,26 @@ import yaml import argparse import numpy as np +import xml.etree.ElementTree as ET """ Script to produce band structure data and visualization from QE. It reads data-file-schema.xml found in the save folders of newer pw versions. +Arguments are: + -bi, --band_input -> Path to yaml input file + - INPUT This is a yaml file in the following format, to be copy-pasted and edited: :: yaml - PLACE EXAMPLE + --- + save_dir: "PREFIX.save" + KPTs: [[0.,0.,0.],[0.,0.5,0.],[0.5,0.5,0.],[0.5,0.,0.]] + KPTs_labels: [G, Y, S, X] + shift_Delta_c_v: [0.,1.,1.] :: @@ -24,6 +32,17 @@ - n_valence_bands: AUTOMATICALLY DETERMINE """ +def get_xml_attrib(xml_root,tag,attrib,repeated=False): + """ Extract xml attribute + """ + attribute = None + for element in xml_root.iter(): + if element.tag == tag: + attribute = element.attrib[attrib] + if repeated: break + + if attribute is None: raise ValueError('xml attribute %s not found'%attrib) + else: return attribute def read_input(inp_file): """ @@ -35,12 +54,6 @@ def read_input(inp_file): dictionary = yaml.load(stream) stream.close() - global save_dir - global prefix - global KPTs - global KPTs_labels - global shift_Delta_c_v - # Transform input data in shape used by the code if 'save_dir' not in dictionary: raise ValueError('QE save path save_dir not found in the input file') @@ -58,18 +71,213 @@ def read_input(inp_file): shift_Delta_c_v = np.array( dictionary['shift_Delta_c_v'] ) if ( shift_Delta_c_v == np.array([0.,1.,1.]) ).all(): shift_Delta_c_v = None else: - shift_Delta_c_v = None + shift_Delta_c_v = None + + return save_dir, prefix, KPTs, KPTs_labels, shift_Delta_c_v + +def setup_BZ_points(input_params): + """ + Perform preliminary operations such as transform in cartesian + coordinates and find kpath lengths. + """ + save_dir, prefix, KPTs, KPTs_labels, shift_Delta_c_v = input_params + + # Input files from QE + eig_xml = 'eigenval.xml' + datafile = 'data-file-schema.xml' + datafile_xml = ET.parse( "%s/%s"%(save_dir, datafile)).getroot() + + # Assign path features + nKPTs = len(KPTs) + print("=== PATH ===") + print("directions: %d"%(nKPTs-1)) + if KPTs[-1]==KPTs[0]: print("(Closed path)") + else: print("(Open path)") + + # Get lattice type + ibrav = get_xml_attrib(datafile_xml,'atomic_structure','bravais_index',repeated=True) + ibrav = int(ibrav) + lat_type = lattice_dictionary(ibrav) + exit() + ## CONTINUE FROM HERE! + if datafile_xml.find("CELL/CELL_DIMENSIONS") is None: + raise ValueError('CELL_PARAMETERS not found') + else: + cell_param = np.array( datafile_xml.find("CELL/CELL_DIMENSIONS").text.split() ).astype(float) + + # Transform edge kpoints from crystal to cartesian coordinates + G_r = crys_to_car(KPTs,lat_type,cell_param) + + # Length of path lines + KPTs = np.array(KPTs) + KPTdist = np.array([ KPTs[i+1]-KPTs[i] for i in range(nKPTs-1) ]) + + # ||x||^2 = x^T G_r x + KPT_lengths = np.array([ sqrt(np.dot(vec, np.dot(G_r, vec))) for vec in KPTdist ]) + KPT_lengths = KPT_lengths/np.max(KPT_lengths) + print("ratios: ") + print(KPT_lengths) + +def crys_to_car(KPTs,lattice,cell): + """ Calculation of the metric tensors + """ + + lat_vecs = lattice_type(lattice,cell) + #Metric tensor + G = np.array([ [np.dot(a1,a2) for a1 in lat_vecs] for a2 in lat_vecs ]) + #Metric tensor in reciprocal space + G_r = np.linalg.inv(G) + return G_r + +def lattice_dictionary(ibrav): + """ + Dictionary with text descriptions for ibrav numbers + """ + bravais_lattices = { + 0 : 'free', + 1 : 'cubic P (sc)', + 2 : 'cubic F (fcc)', + 3 : 'cubic I (bcc)', + 5 : 'Trigonal R, 3fold axis c', + 6 : 'Tetragonal P (st)', + 7 : 'Tet ragonal I (bct)', + 8 : 'Orthorhombic P', + 9 : 'Orthorhombic base-centered(bco)', + 10 : 'Orthorhombic face-centered', + 11 : 'Orthorhombic body-centered', + 12 : 'Monoclinic P, unique axis c', + 13 : 'Monoclinic base-centered', + 14 : 'Triclinic' + } + try: bravais_lattices[ibrav] + except KeyError: print("This lattice type is not implemented ):") + else: return bravais_lattices[ibrav] + +def lattice_type(lattice,cell): + """ + This function contains the Bravais lattice basis vector coordinates (ibrav in QE) + """ + if lattice=='Hexagonal and Trigonal P': + a = cell[0] + c_a = cell[2] #c/a + vecs = a*np.array([ [ 1., 0., 0. ], + [-0.5, sqrt(3.)/2., 0. ], + [ 0., 0., c_a ] ]) + if lattice=='free': + vecs = np.array([ datafile_xml.find("CELL/DIRECT_LATTICE_VECTORS/a1").text.split(), + datafile_xml.find("CELL/DIRECT_LATTICE_VECTORS/a2").text.split(), + datafile_xml.find("CELL/DIRECT_LATTICE_VECTORS/a3").text.split() ]).astype(float) + if lattice=='cubic P (sc)': + a = cell[0] + vecs = a*np.array([ [ 1., 0., 0. ], + [ 0., 1., 0. ], + [ 0., 0., 1. ] ]) + if lattice== 'cubic F (fcc)': + a = cell[0] + vecs = a/2.*np.array([ [-1., 0., 1. ], + [ 0., 1., 1. ], + [-1., 1., 0. ] ]) + if lattice=='cubic I (bcc)': + a = cell[0] + vecs = a/2.*np.array([ [ 1., 1., 1. ], + [-1., 1., 1. ], + [-1.,-1., 0. ] ]) + if lattice=='Trigonal R, 3fold axis c': + a = cell[0] + c_g = cell[3] #cos(gamma) + tx, ty, tz = [ sqrt((1.-c_g)/2.), sqrt((1.-c_g)/6.), sqrt((1.+2*c_g)/3.) ] + vecs = a*np.array([ [ tx, -ty, tz ], + [ 0., 2*ty, tz ], + [-tx, -ty, tz ] ]) + if lattice=='Tetragonal P (st)': + a = cell[0] + c_a = cell[2] + vecs = a*np.array([ [ 1., 0., 0. ], + [ 0., 1., 0. ], + [ 0., 0., c_a ] ]) + if lattice=='Tetragonal I (bct)': + a = cell[0] + c_a = cell[2] + vecs = a/2.*np.array([ [ 1.,-1., c_a ], + [ 1., 1., c_a ], + [-1.,-1., c_a ] ]) + if lattice=='Orthorhombic P': + a = cell[0] + b_a = cell[1] #b/a + c_a = cell[2] + vecs = a*np.array([ [ 1., 0., 0. ], + [ 0., b_a, 0. ], + [ 0., 0., c_a ] ]) + if lattice=='Orthorhombic base-centered(bco)': + a = cell[0] + b_a = cell[1] + c_a = cell[2] + vecs = a*np.array([ [ 1./2., b_a/2., 0. ], + [-1./2., b_a/2., 0. ], + [ 0., 0., c_a ] ]) + if lattice=='Orthorhombic face-centered': + a = cell[0] + b_a = cell[1] + c_a = cell[2] + vecs = a/2.*np.array([ [ 1., 0., c_a ], + [ 1., b_a, 0. ], + [ 0., b_a, c_a ] ]) + if lattice=='Orthorhombic body-centered': + a = cell[0] + b_a = cell[1] + c_a = cell[2] + vecs = a/2.*np.array([ [ 1., b_a, c_a ], + [-1., b_a, c_a ], + [-1.,-b_a, c_a ] ]) + if lattice=='Monoclinic P, unique axis c': + a = cell[0] + b_a = cell[1] + c_a = cell[2] + c_g = cell[3] + s_g =+sqrt(1.-c_g*c_g) + vecs = a*np.array([ [ 1., 0., 0. ], + [ b_a*c_g, b_a*s_g, 0. ], + [ 0., 0., c_a ] ]) + if lattice=='Monoclinic base-centered': + a = cell[0] + b_a = cell[1] + c_a = cell[2] + c_g = cell[3] + s_g =+sqrt(1.-c_g*c_g) + vecs = a*np.array([ [ 1./2., 0.,-c_a/2. ], + [ b_a*c_g, b_a*s_g, 0. ], + [ 1./2., 0., c_a/2. ] ]) + if lattice=='Triclinic': + a = cell[0] + b_a = cell[1] + c_a = cell[2] + c_a = cell[3] #cos(alpha) + c_b = cell[4] #cos(beta) + c_g = cell[5] #cos(gamma) + s_g =+sqrt(1.-c_g*c_g) + V2 = a**6.*b_a**2.*c_a**2.*(1.+2.*c_a*c_b*c_g-c_a*c_a-c_b*c_b-c_g*c_g) + vecs = a*np.array([ [ 1., 0., 0. ], + [ b_a*c_g, b_a*s_g, 0. ], + [ c_a*c_b, c_a*(c_a-c_b*c_g)/s_g, c_a*sqrt(V2)/(a*b_a*a*c_a*a)/s_g ] ]) + # + try: vecs + except NameError: print("This lattice type is not implemented ):") + else: return vecs if __name__ == "__main__": parser = argparse.ArgumentParser(description='Generate band plot') - parser.add_argument('-i','--input', type=str,help=' Path to input file', required=True) + parser.add_argument('-bi','--band_input', type=str,help=' Path to input file', required=True) args = parser.parse_args() - inp = args.input + inp = args.band_input # Read input file - read_input(inp) + input_params = read_input(inp) + + # BZ setup + setup_BZ_points(input_params) + diff --git a/scripts/yambopy b/scripts/yambopy index 0bcd2970..10baa8d8 100755 --- a/scripts/yambopy +++ b/scripts/yambopy @@ -3,6 +3,7 @@ from yambopy import * from scripts import generate_save from scripts import gkkp +from scripts import generate_bands import argparse import sys @@ -422,6 +423,53 @@ class SaveCmd(Cmd): #call generate_save generate_save.generate_save(database,nscf_dir,yambo_dir,scheduler) +class PlotBndStrCmd(Cmd): + """ + Script to produce band structure data and visualization from QE. + + It reads data-file-schema.xml found in the save folders of newer pw versions. + + Arguments are: + -bi, --band_input -> Path to yaml input file + + - INPUT + This is a yaml file in the following format, to be copy-pasted and edited: + + :: yaml + + --- + save_dir: "PREFIX.save" + KPTs: [[0.,0.,0.],[0.,0.5,0.],[0.5,0.5,0.],[0.5,0.,0.]] + KPTs_labels: [G, Y, S, X] + shift_Delta_c_v: [0.,1.,1.] + + :: + + The input parameters are: + - save_dir: path to folder containing 'data-file-schema.xml' (in principle the QE save folder) + - KPTs: band circuit in reduced coordinates + - KPTs_labels: labels for the band circuit points + - shift_Delta_c_v: k-dependent scissor shift as a list of three values (gap shift, cond. stretch, val. stretch) + """ + def __init__(self,args): + + #check for args + if len(args) < 1: + print((self.__doc__)) + exit(0) + + parser = argparse.ArgumentParser(description='Generate band plot') + parser.add_argument('-bi','--band_input', type=str,help=' Path to input file', required=True) + args = parser.parse_args(args) + + inp = args.band_input + + # Read input file + input_params = generate_bands.read_input(inp) + + # BZ setup + generate_bands.setup_BZ_points(input_params) + class YambopyCmd(Cmd): """ class to implement commands for yambopy. @@ -435,6 +483,7 @@ class YambopyCmd(Cmd): 'mergeqp': MergeQPCmd, 'save': SaveCmd, 'gkkp': GkkpCmd, + 'bands': PlotBndStrCmd, 'test': TestCmd} def __init__(self,*args): diff --git a/yambopy/dbs/elphondb.py b/yambopy/dbs/elphondb.py index 73178689..1cdd26f9 100644 --- a/yambopy/dbs/elphondb.py +++ b/yambopy/dbs/elphondb.py @@ -257,8 +257,8 @@ def plot_elph(self,ib=1,inu=-1,cmap='viridis',size=300,read_bare=False): ax.set_ylim(-zlim,zlim) # Plot title - if inu>-1: ax.set_title('G^l_nk = 1/N_q * \sum_q | elph^ql_knn |^2') - else: ax.set_title('G_nk = 1/N_q * \sum_ql | elph^ql_knn |^2') + if inu>-1: ax.set_title(r'$G^\lambda_{nk} = \frac{1}{N_q} \sum_q \left| elph^{q\lambda}_{knn} \right|^2$') + else: ax.set_title(r'$G_{nk} = \frac{1}{N_q} \sum_{q\lambda} \left| g^{q\lambda}_{knn} \right|^2$') # Reciprocal lattice vectors lx,ly,lz = [ np.linalg.norm(self.rlat[i]) for i in range(3) ] From 27870b436546fec01d0228cbf94bfd5e12b30663 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Thu, 3 Dec 2020 20:02:18 +0100 Subject: [PATCH 215/497] Progress in band generation script --- qepy/__init__.py | 2 + scripts/generate_bands.py | 308 +++++++++++++++----------------------- scripts/yambopy | 8 +- 3 files changed, 132 insertions(+), 186 deletions(-) diff --git a/qepy/__init__.py b/qepy/__init__.py index cd66d2fa..4a6db2d6 100644 --- a/qepy/__init__.py +++ b/qepy/__init__.py @@ -18,6 +18,8 @@ class qepyenv(): PSEUDODIR = os.path.join(os.path.dirname(__file__),'data','pseudos') CONV_THR = 1e-8 +from .xml import * +from .bravais import * from .pw import * from .pwxml import * from .projwfc import * diff --git a/scripts/generate_bands.py b/scripts/generate_bands.py index 2812f66c..5d88072a 100644 --- a/scripts/generate_bands.py +++ b/scripts/generate_bands.py @@ -1,7 +1,10 @@ import yaml import argparse import numpy as np +from math import sqrt import xml.etree.ElementTree as ET +from qepy import xml +from qepy import bravais """ Script to produce band structure data and visualization from QE. @@ -32,18 +35,6 @@ - n_valence_bands: AUTOMATICALLY DETERMINE """ -def get_xml_attrib(xml_root,tag,attrib,repeated=False): - """ Extract xml attribute - """ - attribute = None - for element in xml_root.iter(): - if element.tag == tag: - attribute = element.attrib[attrib] - if repeated: break - - if attribute is None: raise ValueError('xml attribute %s not found'%attrib) - else: return attribute - def read_input(inp_file): """ Read input file in yaml format (see above docstring) @@ -74,195 +65,142 @@ def read_input(inp_file): shift_Delta_c_v = None return save_dir, prefix, KPTs, KPTs_labels, shift_Delta_c_v - -def setup_BZ_points(input_params): + +def get_data_from_xml(input_params): """ - Perform preliminary operations such as transform in cartesian - coordinates and find kpath lengths. + Read the data-file-schema.xml to obtain all the needed variables + + TO BE WRAPPED WITH A DEDICATED PWXML CLASS """ save_dir, prefix, KPTs, KPTs_labels, shift_Delta_c_v = input_params # Input files from QE - eig_xml = 'eigenval.xml' datafile = 'data-file-schema.xml' - datafile_xml = ET.parse( "%s/%s"%(save_dir, datafile)).getroot() + datafile_xml = ET.parse( "%s/%s"%(save_dir, datafile)) + + # Get lattice vectors + lat_vecs = [] + lat_vecs_tags = ['a1','a2','a3'] + for tag in lat_vecs_tags: + lat_vecs.append( xml.get_xml_data(datafile_xml,tag,as_type=float,repeated=False) ) + lat_vecs = np.array(lat_vecs) + + # Get kpoint number + nkpoints = xml.get_xml_data(datafile_xml,'nk',as_type=int,repeated=True) + + # Get band number + nbands = xml.get_xml_data(datafile_xml,'nbnd',as_type=int,repeated=True) + + # Get kpoints cartesian coordinates + kpts_cart, eigen, occs,= xml.get_xml_nk_bands(datafile_xml) + + # Get Fermi energy + fermi_e = xml.get_xml_data(datafile_xml,'fermi_energy',as_type=float) + + # Scissor operator check + if shift_Delta_c_v is not None: + occ_kind = xml.get_xml_data(datafile_xml,'occupations_kind',as_type=str) + if occ_kind!='fixed': + print('[WARNING]: if your system is a metal, the scissor shift will NOT work!') + + # Get topmost valence band (only valid for gapped systems) + n_VBM = np.sum(occs[0]) + + # Get eigenvalues + eigen, s_eigen = process_bands(eigen,kpts_cart,fermi_e,shift_Delta_c_v,n_VBM) + + return lat_vecs, nkpoints, nbands, kpts_cart, eigen, s_eigen + +def setup_BZ_points(input_params,output_data): + """ + Perform preliminary operations such as transform in cartesian + coordinates and find kpath lengths. + + ***ASSUMING SAME NUMBER OF POINTS FOR EACH SEGMENT***) + """ + save_dir, prefix, KPTs, KPTs_labels, shift_Delta_c_v = input_params + lat_vecs, nkpoints, nbands, kpts_cart, eigen, s_eigen = output_data - # Assign path features + # Describe BZ symmetry lines nKPTs = len(KPTs) - print("=== PATH ===") - print("directions: %d"%(nKPTs-1)) - if KPTs[-1]==KPTs[0]: print("(Closed path)") - else: print("(Open path)") + nkpt_per_direction = (nkpoints-1)/(nKPTs-1) - # Get lattice type - ibrav = get_xml_attrib(datafile_xml,'atomic_structure','bravais_index',repeated=True) - ibrav = int(ibrav) - lat_type = lattice_dictionary(ibrav) - exit() - ## CONTINUE FROM HERE! - if datafile_xml.find("CELL/CELL_DIMENSIONS") is None: - raise ValueError('CELL_PARAMETERS not found') - else: - cell_param = np.array( datafile_xml.find("CELL/CELL_DIMENSIONS").text.split() ).astype(float) - - # Transform edge kpoints from crystal to cartesian coordinates - G_r = crys_to_car(KPTs,lat_type,cell_param) + # Metric tensor in reciprocal space + G_r = bravais.crys_to_car(lat_vecs,reciprocal_space=True) # Length of path lines KPTs = np.array(KPTs) KPTdist = np.array([ KPTs[i+1]-KPTs[i] for i in range(nKPTs-1) ]) - # ||x||^2 = x^T G_r x + # Transform edge kpoints from crystal to cartesian coordinates: + # ||x||^2 = x^T G_r x KPT_lengths = np.array([ sqrt(np.dot(vec, np.dot(G_r, vec))) for vec in KPTdist ]) KPT_lengths = KPT_lengths/np.max(KPT_lengths) - print("ratios: ") - print(KPT_lengths) - -def crys_to_car(KPTs,lattice,cell): - """ Calculation of the metric tensors - """ - lat_vecs = lattice_type(lattice,cell) - #Metric tensor - G = np.array([ [np.dot(a1,a2) for a1 in lat_vecs] for a2 in lat_vecs ]) - #Metric tensor in reciprocal space - G_r = np.linalg.inv(G) - return G_r - -def lattice_dictionary(ibrav): + # Generating scaled steps + kstps = np.zeros(nkpoints) + points = [] + for i in range(1,nKPTs): + n_l, n_r = np.array([i-1, i])*nkpt_per_direction + n_l = int(n_l) + n_r = int(n_r) + for ik in range(n_l+1,n_r+1): kstps[ik] = kstps[ik-1]+KPT_lengths[i-1] + points.append(kstps[n_r]) + + # Print info + setup_info(nKPTs,nkpt_per_direction,KPTs,KPT_lengths,nkpoints,nbands,points) + + if shift_Delta_c_v is not None: return prefix,nkpoints,nbands,kstps,eigen,s_eigen + else: return prefix,nkpoints,nbands,kstps,eigen + + +def setup_info(nKPTs,nkpt_per_direction,KPTs,KPT_lengths,nkpoints,nbands,points): """ - Dictionary with text descriptions for ibrav numbers - """ - bravais_lattices = { - 0 : 'free', - 1 : 'cubic P (sc)', - 2 : 'cubic F (fcc)', - 3 : 'cubic I (bcc)', - 5 : 'Trigonal R, 3fold axis c', - 6 : 'Tetragonal P (st)', - 7 : 'Tet ragonal I (bct)', - 8 : 'Orthorhombic P', - 9 : 'Orthorhombic base-centered(bco)', - 10 : 'Orthorhombic face-centered', - 11 : 'Orthorhombic body-centered', - 12 : 'Monoclinic P, unique axis c', - 13 : 'Monoclinic base-centered', - 14 : 'Triclinic' - } - try: bravais_lattices[ibrav] - except KeyError: print("This lattice type is not implemented ):") - else: return bravais_lattices[ibrav] - -def lattice_type(lattice,cell): + Print information about the system """ - This function contains the Bravais lattice basis vector coordinates (ibrav in QE) + # BZ info + print("=== PATH ===") + print("directions: %d"%(nKPTs-1)) + if np.array_equal(KPTs[-1],KPTs[0]): print("(Closed path)") + else: print("(Open path)") + print("ratios: ") + print(KPT_lengths) + + # Bands info + print("=== BAND PLOT ===") + print("nkpoints: %d"%nkpoints) + print("kpoint density per direction: %d"%nkpt_per_direction) + print("nbands: %d"%nbands) + + # Symmetry points info + print("Internal high-symmetry points at: ") + print(points) + +def process_bands(eigen,kpts_cart,fermi_e,shift_Delta_c_v,n_val): """ - if lattice=='Hexagonal and Trigonal P': - a = cell[0] - c_a = cell[2] #c/a - vecs = a*np.array([ [ 1., 0., 0. ], - [-0.5, sqrt(3.)/2., 0. ], - [ 0., 0., c_a ] ]) - if lattice=='free': - vecs = np.array([ datafile_xml.find("CELL/DIRECT_LATTICE_VECTORS/a1").text.split(), - datafile_xml.find("CELL/DIRECT_LATTICE_VECTORS/a2").text.split(), - datafile_xml.find("CELL/DIRECT_LATTICE_VECTORS/a3").text.split() ]).astype(float) - if lattice=='cubic P (sc)': - a = cell[0] - vecs = a*np.array([ [ 1., 0., 0. ], - [ 0., 1., 0. ], - [ 0., 0., 1. ] ]) - if lattice== 'cubic F (fcc)': - a = cell[0] - vecs = a/2.*np.array([ [-1., 0., 1. ], - [ 0., 1., 1. ], - [-1., 1., 0. ] ]) - if lattice=='cubic I (bcc)': - a = cell[0] - vecs = a/2.*np.array([ [ 1., 1., 1. ], - [-1., 1., 1. ], - [-1.,-1., 0. ] ]) - if lattice=='Trigonal R, 3fold axis c': - a = cell[0] - c_g = cell[3] #cos(gamma) - tx, ty, tz = [ sqrt((1.-c_g)/2.), sqrt((1.-c_g)/6.), sqrt((1.+2*c_g)/3.) ] - vecs = a*np.array([ [ tx, -ty, tz ], - [ 0., 2*ty, tz ], - [-tx, -ty, tz ] ]) - if lattice=='Tetragonal P (st)': - a = cell[0] - c_a = cell[2] - vecs = a*np.array([ [ 1., 0., 0. ], - [ 0., 1., 0. ], - [ 0., 0., c_a ] ]) - if lattice=='Tetragonal I (bct)': - a = cell[0] - c_a = cell[2] - vecs = a/2.*np.array([ [ 1.,-1., c_a ], - [ 1., 1., c_a ], - [-1.,-1., c_a ] ]) - if lattice=='Orthorhombic P': - a = cell[0] - b_a = cell[1] #b/a - c_a = cell[2] - vecs = a*np.array([ [ 1., 0., 0. ], - [ 0., b_a, 0. ], - [ 0., 0., c_a ] ]) - if lattice=='Orthorhombic base-centered(bco)': - a = cell[0] - b_a = cell[1] - c_a = cell[2] - vecs = a*np.array([ [ 1./2., b_a/2., 0. ], - [-1./2., b_a/2., 0. ], - [ 0., 0., c_a ] ]) - if lattice=='Orthorhombic face-centered': - a = cell[0] - b_a = cell[1] - c_a = cell[2] - vecs = a/2.*np.array([ [ 1., 0., c_a ], - [ 1., b_a, 0. ], - [ 0., b_a, c_a ] ]) - if lattice=='Orthorhombic body-centered': - a = cell[0] - b_a = cell[1] - c_a = cell[2] - vecs = a/2.*np.array([ [ 1., b_a, c_a ], - [-1., b_a, c_a ], - [-1.,-b_a, c_a ] ]) - if lattice=='Monoclinic P, unique axis c': - a = cell[0] - b_a = cell[1] - c_a = cell[2] - c_g = cell[3] - s_g =+sqrt(1.-c_g*c_g) - vecs = a*np.array([ [ 1., 0., 0. ], - [ b_a*c_g, b_a*s_g, 0. ], - [ 0., 0., c_a ] ]) - if lattice=='Monoclinic base-centered': - a = cell[0] - b_a = cell[1] - c_a = cell[2] - c_g = cell[3] - s_g =+sqrt(1.-c_g*c_g) - vecs = a*np.array([ [ 1./2., 0.,-c_a/2. ], - [ b_a*c_g, b_a*s_g, 0. ], - [ 1./2., 0., c_a/2. ] ]) - if lattice=='Triclinic': - a = cell[0] - b_a = cell[1] - c_a = cell[2] - c_a = cell[3] #cos(alpha) - c_b = cell[4] #cos(beta) - c_g = cell[5] #cos(gamma) - s_g =+sqrt(1.-c_g*c_g) - V2 = a**6.*b_a**2.*c_a**2.*(1.+2.*c_a*c_b*c_g-c_a*c_a-c_b*c_b-c_g*c_g) - vecs = a*np.array([ [ 1., 0., 0. ], - [ b_a*c_g, b_a*s_g, 0. ], - [ c_a*c_b, c_a*(c_a-c_b*c_g)/s_g, c_a*sqrt(V2)/(a*b_a*a*c_a*a)/s_g ] ]) - # - try: vecs - except NameError: print("This lattice type is not implemented ):") - else: return vecs + Fix Fermi level to zero, apply scissor shift, return useful dictionary for plotting + + Output: + eigenvalues and shifted eigenvalues (equal if not scissor applied) + """ + # Rescale in eV and shift Fermi level to zero + ha2ev = 27.211396132 + processed_eigen = ha2ev*(eigen-fermi_e) + + # Apply scissor shift + shifted_eigen = processed_eigen + if shift_Delta_c_v is not None: + scissor = shift_Delta_c_v + top_v, bottom_c = eigen[:,n_val-1], eigen[:,n_val] + ind_k_dir_gap = np.argmin(bottom_c-top_v) + ev_max, ec_min = top_v[ind_k_dir_gap], bottom_c[ind_k_dir_gap] + shifted_eigen = processed_eigen + for ik in range( len(kpts_cart) ): + for ib in range( len(processed_eigen[0]) ): + if ib Date: Mon, 21 Dec 2020 17:51:02 +0100 Subject: [PATCH 216/497] Now elphondb computed gkkp_squared and gkkp_mixed (dressed-bare) with appropriate functions --- yambopy/dbs/elphondb.py | 24 ++++++++++++++++++++++-- 1 file changed, 22 insertions(+), 2 deletions(-) diff --git a/yambopy/dbs/elphondb.py b/yambopy/dbs/elphondb.py index 73178689..5295dee3 100644 --- a/yambopy/dbs/elphondb.py +++ b/yambopy/dbs/elphondb.py @@ -20,9 +20,14 @@ class YamboElectronPhononDB(): - Call function read_eigenmodes for phonon modes. - Call function read_elph for electron-phonon matrix elements. - Call function read_DB to read everything. - + - Call function get_gkkp_sq for squared matrix elements (gkkp_sq) + - Call function get_gkkp_mixed for mixed matrix elements (gkkp_mixed) + + Format: + - gkkp[iq][ik][il][ib1][ib2] + Plot(s) provided: - - Scatterplot in the BZ of G_{nk} = 1/N_q * \sum_{q,nu} | elph_{qnu,knn} |^2 + - Call function plot for scatterplot in the BZ of G_{nk} = 1/N_q * \sum_{q,nu} | elph_{qnu,knn} |^2 """ def __init__(self,lattice,filename='ndb.elph_gkkp',folder_gkkp='SAVE',save='SAVE'): @@ -272,6 +277,21 @@ def plot_elph(self,ib=1,inu=-1,cmap='viridis',size=300,read_bare=False): # Actual plot plot = ax.scatter(kx,ky,kz,marker='o',s=size*norm_to_plot,edgecolors='black',c=norm_to_plot,cmap=color_map,zorder=1) fig.colorbar(plot) + + def get_gkkp_sq(self,read_bare=False): + """ + Return g^2 + """ + self.read_elph(read_bare=read_bare) + self.gkkp_sq = np.abs(self.gkkp)**2. + + def get_gkkp_mixed(self): + """ + Return the symmetrised dressed-bare coupling + """ + self.read_elph() + self.read_elph(read_bare=True) + self.gkkp_mixed = np.real(self.gkkp)*np.real(self.gkkp_bare)+np.imag(self.gkkp)*np.imag(self.gkkp_bare) def __str__(self): From da8e0fcc80f65de1f02f51793860fcd27dda84f0 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Fri, 8 Jan 2021 14:52:34 +0100 Subject: [PATCH 217/497] small bug in using numpy --- qepy/pw.py | 1 + 1 file changed, 1 insertion(+) diff --git a/qepy/pw.py b/qepy/pw.py index 369b4904..6e7cc981 100644 --- a/qepy/pw.py +++ b/qepy/pw.py @@ -7,6 +7,7 @@ import os import re import shutil +import numpy as np from math import sqrt from qepy import qepyenv from .pseudo import get_pseudo_path From ddac89347eb48b03bce6cd3080590ad13eb62a3e Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Wed, 13 Jan 2021 10:38:41 +0100 Subject: [PATCH 218/497] fixing deprecation warning in plot bands --- qepy/pwxml.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/qepy/pwxml.py b/qepy/pwxml.py index 5d798530..9f674771 100644 --- a/qepy/pwxml.py +++ b/qepy/pwxml.py @@ -304,7 +304,9 @@ def plot_eigen_ax(self,ax,path_kpoints=[],xlim=(),ylim=(),color='r'): if path_kpoints: if isinstance(path_kpoints,Path): path_kpoints = path_kpoints.get_indexes() - ax.set_xticks( *list(zip(*path_kpoints)) ) + path_ticks, path_labels = list(zip(*path_kpoints)) + ax.set_xticks( path_ticks ) + ax.set_xticklabels( path_labels ) ax.set_ylabel('E (eV)') #get kpoint_dists From b88d32cd40fd429b22aec4bb6d67c2283ec613c9 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Wed, 13 Jan 2021 11:57:21 +0100 Subject: [PATCH 219/497] fixing bugs of class projwfcxml. Is very buggy. I take care --- qepy/projwfcxml.py | 75 +++++++++++++++++++++++----------------------- 1 file changed, 38 insertions(+), 37 deletions(-) diff --git a/qepy/projwfcxml.py b/qepy/projwfcxml.py index 77dca4e9..cf0a96db 100644 --- a/qepy/projwfcxml.py +++ b/qepy/projwfcxml.py @@ -44,12 +44,13 @@ def __init__(self,prefix,output_filename='projwfc.log',path='.'): kpoints_lines = self.datafile_xml.find("K-POINTS").text.strip().split('\n') kpoints_float = [ list(map(float, kline.split())) for kline in kpoints_lines ] self.kpoints = np.array(kpoints_float) - if self.spin_components == 1: self.eigen = self.get_eigen() if self.spin_components == 2: self.eigen1,self.eigen2 = self.get_eigen() - + if self.spin_components == 4: self.eigen = self.get_eigen() + if self.spin_components == 1: self.proj = self.get_proj() if self.spin_components == 2: self.proj1,self.proj2 = self.get_proj() + if self.spin_components == 4: self.proj = self.get_proj() #here we open the ouput file of projwfc and get the quantum numbers of the orbitals try: f = open("%s/%s"%(path,output_filename),'r') @@ -137,47 +138,47 @@ def plot_eigen(self, ax, size=20, cmap=None, cmap2=None,color='r', color_2='b',p ax.axhline(0,c='k') if selected_orbitals_2: - if self.spin_components == 1: - #get weights of second set of orbitals - w_rel = self.get_relative_weight(selected_orbitals=selected_orbitals, selected_orbitals_2=selected_orbitals_2) - #plot bands for fixed size - for ib in range(bandmin,bandmax): - eig = self.eigen[:,ib] - self.fermi - if size_projection==True: - cax = ax.scatter(kpoints_dists,eig,s=size[:,ib],c=w_rel[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1) - else: - cax = ax.scatter(kpoints_dists,eig,s=size,c=w_rel[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1) - - if self.spin_components == 2: + #if self.spin_components == 1: #get weights of second set of orbitals - w_rel1, w_rel2 = self.get_relative_weight(selected_orbitals=selected_orbitals, selected_orbitals_2=selected_orbitals_2) + w_rel = self.get_relative_weight(selected_orbitals=selected_orbitals, selected_orbitals_2=selected_orbitals_2) #plot bands for fixed size - for ib in range(bandmin,bandmax): - eig1 = self.eigen1[:,ib] - self.fermi - eig2 = self.eigen2[:,ib] - self.fermi - if size_projection==True: - cax = ax.scatter(kpoints_dists,eig1,s=size[:,ib],c=w_rel1[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1) - cax = ax.scatter(kpoints_dists,eig2,s=size[:,ib],c=w_rel2[:,ib],cmap=color_map2,vmin=0,vmax=1,edgecolors='none',label=label_2) - else: - cax = ax.scatter(kpoints_dists,eig1,s=size,c=w_rel1[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1) - cax = ax.scatter(kpoints_dists,eig2,s=size,c=w_rel2[:,ib],cmap=color_map2,vmin=0,vmax=1,edgecolors='none',label=label_2) + for ib in range(bandmin,bandmax): + eig = self.eigen[:,ib] - self.fermi + if size_projection==True: + cax = ax.scatter(kpoints_dists,eig,s=size[:,ib],c=w_rel[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1) + else: + cax = ax.scatter(kpoints_dists,eig,s=size,c=w_rel[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1) + +# if self.spin_components == 2: +# #get weights of second set of orbitals +# w_rel1, w_rel2 = self.get_relative_weight(selected_orbitals=selected_orbitals, selected_orbitals_2=selected_orbitals_2) +# #plot bands for fixed size +# for ib in range(bandmin,bandmax): +# eig1 = self.eigen1[:,ib] - self.fermi +# eig2 = self.eigen2[:,ib] - self.fermi +# if size_projection==True: +# cax = ax.scatter(kpoints_dists,eig1,s=size[:,ib],c=w_rel1[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1) +# cax = ax.scatter(kpoints_dists,eig2,s=size[:,ib],c=w_rel2[:,ib],cmap=color_map2,vmin=0,vmax=1,edgecolors='none',label=label_2) +# else: +# cax = ax.scatter(kpoints_dists,eig1,s=size,c=w_rel1[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1) +# cax = ax.scatter(kpoints_dists,eig2,s=size,c=w_rel2[:,ib],cmap=color_map2,vmin=0,vmax=1,edgecolors='none',label=label_2) else: - if self.spin_components == 1: +# if self.spin_components == 1: #plot bands for a varying size w_proj = self.get_weights(selected_orbitals=selected_orbitals) for ib in range(bandmin,bandmax): eig = self.eigen[:,ib] - self.fermi cax = ax.scatter(kpoints_dists,eig,s=w_proj[:,ib]*size,c=color,edgecolors='none',alpha=alpha,label=label_1) - - if self.spin_components == 2: - #plot bands for a varying size - w_proj1, w_proj2 = self.get_weights(selected_orbitals=selected_orbitals) - for ib in range(bandmin,bandmax): - eig1 = self.eigen1[:,ib] - self.fermi - eig2 = self.eigen2[:,ib] - self.fermi - cax = ax.scatter(kpoints_dists,eig1,s=w_proj1[:,ib]*size,c=color ,edgecolors='none',alpha=alpha,label=label_1) - cax = ax.scatter(kpoints_dists,eig2,s=w_proj2[:,ib]*size,c=color_2,edgecolors='none',alpha=alpha,label=label_2) +# +# if self.spin_components == 2: +# #plot bands for a varying size +# w_proj1, w_proj2 = self.get_weights(selected_orbitals=selected_orbitals) +# for ib in range(bandmin,bandmax): +# eig1 = self.eigen1[:,ib] - self.fermi +# eig2 = self.eigen2[:,ib] - self.fermi +# cax = ax.scatter(kpoints_dists,eig1,s=w_proj1[:,ib]*size,c=color ,edgecolors='none',alpha=alpha,label=label_1) +# cax = ax.scatter(kpoints_dists,eig2,s=w_proj2[:,ib]*size,c=color_2,edgecolors='none',alpha=alpha,label=label_2) ax.set_xlim(0, max(kpoints_dists)) return cax @@ -211,7 +212,7 @@ def get_relative_weight(self,selected_orbitals=[],selected_orbitals_2=[],bandmin bandmax = self.nbands # No spin polarized - if self.spin_components == 1: + if self.spin_components == 1 or 4: # Selection of the bands w_rel = zeros([self.nkpoints,self.nbands]) for ik in range(self.nkpoints): @@ -245,7 +246,7 @@ def get_eigen(self): eigen2 = [] # No spin polarized - if self.spin_components == 1: + if self.spin_components == 1 or 4: for ik in range(self.nkpoints): eigen.append( list(map(float, self.datafile_xml.find("EIGENVALUES/K-POINT.%d/EIG"%(ik+1)).text.split() ))) @@ -276,7 +277,7 @@ def get_proj(self): datafile_xml = self.datafile_xml proj = zeros([self.nkpoints,self.nproj,self.nbands],dtype=complex) - if self.spin_components == 1: + if self.spin_components == 1 or 4: for ik in range(self.nkpoints): for ip in range(self.nproj): From 38b4eb2d255f7d947862081d19f771f7786fa672 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Thu, 14 Jan 2021 15:50:23 +0100 Subject: [PATCH 220/497] reading spin projection in pwxml. bugs in excitondb --- qepy/pwxml.py | 33 ++++++++++++++++++++++++++++++++- yambopy/dbs/excitondb.py | 8 +++----- 2 files changed, 35 insertions(+), 6 deletions(-) diff --git a/qepy/pwxml.py b/qepy/pwxml.py index 9f674771..b144266a 100644 --- a/qepy/pwxml.py +++ b/qepy/pwxml.py @@ -7,6 +7,8 @@ from qepy.auxiliary import * from .lattice import * from yambopy.plot.plotting import add_fig_kwargs +from re import findall +from numpy import zeros __all__ = ['PwXML'] @@ -246,7 +248,7 @@ def read_datafile_schema(self,filename): self.fermi = float(self.datafile_xml.find("output/band_structure/highestOccupiedLevel").text) #get Bravais lattice - self.ibrav = self.datafile_xml.findall("output/atomic_structure").get('bravais_index') + self.ibrav = self.datafile_xml.findall("output/atomic_structure")[0].get('bravais_index') return True @@ -403,3 +405,32 @@ def write_eigen(self,fmt='gnuplot'): f.close() else: print('fmt %s not implemented'%fmt) + + def spin_projection(self,spin_dir=3,folder='.',prefix='bands'): + """ + This function reads the spin projection given by bands.x in txt file + lsigma(i) = .true. + By default I set the spin direction z ==3 + + """ + if spin_dir ==3: + #data_eigen = open('%s/%s.out' % (folder,prefix),'r').readlines() + data_spin_3 = open('%s/%s.out.3'% (folder,prefix),'r').readlines() + + # check consistency file from bands.x and xml file + nband = int(findall(r"[-+]?\d*\.\d+|\d+", data_spin_3[0].strip().split()[2] )[0]) + nk = int(data_spin_3[0].strip().split()[-2]) + nline = int(nband/10) + if nband < 10: print("Error, uses only nband => 10 and multiple of 10") + print(nband,nk) + print(self.nbands,self.nkpoints) + if self.nbands != nband or self.nkpoints != nk: print("Warning: Dimensions are different!") + + self.spin_3 = zeros([self.nkpoints,self.nbands]) + + for ik in range(self.nkpoints): + for ib in range(nline): + ib1, ib2, ib3 = int(ib*10), int((ib+1)*10), int(ik*(nband/10+1)+2+ib) + self.spin_3[ik,ib1:ib2] = list( map(float,data_spin_3[ib3].split())) + + diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index 7475fc88..7495d786 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -465,9 +465,7 @@ def interpolate(self,energies,path,excitons,lpratio=5,f=None,size=1,verbose=True nelect = 0 # Here there is something strange... - fermie = kwargs.pop('fermie',0) - ## symrel = [sym for sym,trev in zip(lattice.sym_rec_red,lattice.time_rev_list) if trev==False ] time_rev = True @@ -508,9 +506,9 @@ def interpolate(self,energies,path,excitons,lpratio=5,f=None,size=1,verbose=True exc_weights = skw.interp_kpts(kpoints_path).eigens #create band-structure object - exc_bands = YambopyBandStructure(energies[0]-fermie,kpoints_path,kpath=path,weights=exc_weights[0],size=size,**kwargs) - print('nivel de fermi') - print(fermie) + exc_bands = YambopyBandStructure(energies[0],kpoints_path,kpath=path,weights=exc_weights[0],size=size,**kwargs) + exc_bands.set_fermi(self.nvbands) + return exc_bands def get_amplitudes_phases(self,excitons=(0,),repx=list(range(1)),repy=list(range(1)),repz=list(range(1))): From 976dd45f39fc6e2eff8d054ac7c47c9d103c2894 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Wed, 20 Jan 2021 13:58:17 +0100 Subject: [PATCH 221/497] adding spin projections in several classes --- qepy/pwxml.py | 58 ++++++++++++++++++++++++- yambopy/dbs/excitondb.py | 81 +++++++++++++++++++++++++++++++++++ yambopy/plot/bandstructure.py | 56 ++++++++++++++++++++++-- 3 files changed, 190 insertions(+), 5 deletions(-) diff --git a/qepy/pwxml.py b/qepy/pwxml.py index b144266a..ad4da44b 100644 --- a/qepy/pwxml.py +++ b/qepy/pwxml.py @@ -339,6 +339,62 @@ def plot_eigen_ax(self,ax,path_kpoints=[],xlim=(),ylim=(),color='r'): if xlim: ax.set_xlim(xlim) if ylim: ax.set_ylim(ylim) + + def plot_eigen_spin_ax(self,ax,path_kpoints=[],xlim=(),ylim=(),spin_proj=None): + # + # Careful with variable path. I am substituting vy path_kpoints + # To be done in all the code (and in the tutorials) + # This is a test function for spin-polarized bands + # + # + + import matplotlib.pyplot as plt + self.spin_proj = np.array(spin_proj) if spin_proj is not None else None + + if path_kpoints: + if isinstance(path_kpoints,Path): + path_kpoints = path_kpoints.get_indexes() + path_ticks, path_labels = list(zip(*path_kpoints)) + ax.set_xticks( path_ticks ) + ax.set_xticklabels( path_labels ) + ax.set_ylabel('E (eV)') + + # I choose a colormap for spin + color_map = plt.get_cmap('seismic') + + #get kpoint_dists + kpoints_dists = calculate_distances(self.kpoints) + ticks, labels = list(zip(*path_kpoints)) + ax.set_xticks([kpoints_dists[t] for t in ticks]) + ax.set_xticklabels(labels) + ax.set_xlim(kpoints_dists[0],kpoints_dists[-1]) + + # NOT WORKING, CHECK IT! + #plot vertical lines + #for t in ticks: + # ax.axvline(kpoints_dists[t],c='k',lw=2) + #ax.axhline(0,c='k') + + #plot bands + eigen1 = np.array(self.eigen1) + for ib in range(self.nbands): + x = kpoints_dists + y = eigen1[:,ib]*HatoeV - self.fermi*HatoeV + color_spin = self.spin_proj[:,ib] + 0.5 # I renormalize 0 => down; 1 => up + ax.scatter(x,y,s=100,c=color_spin,cmap=color_map,vmin=0.0,vmax=1.0,edgecolors='none') + + #plot spin-polarized bands: TO BE DONE + #if self.lsda: + + # eigen2 = np.array(self.eigen2) + # for ib in range(self.nbands): + # ax.plot(kpoints_dists,eigen2[:,ib]*HatoeV - self.fermi*HatoeV, 'b-', lw=2) + + #plot options + if xlim: ax.set_xlim(xlim) + if ylim: ax.set_ylim(ylim) + + ''' Workaround to include occupations in the plot. AMS ''' @@ -422,8 +478,6 @@ def spin_projection(self,spin_dir=3,folder='.',prefix='bands'): nk = int(data_spin_3[0].strip().split()[-2]) nline = int(nband/10) if nband < 10: print("Error, uses only nband => 10 and multiple of 10") - print(nband,nk) - print(self.nbands,self.nkpoints) if self.nbands != nband or self.nkpoints != nk: print("Warning: Dimensions are different!") self.spin_3 = zeros([self.nkpoints,self.nbands]) diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index 7495d786..3eb1ccc1 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -510,6 +510,87 @@ def interpolate(self,energies,path,excitons,lpratio=5,f=None,size=1,verbose=True exc_bands.set_fermi(self.nvbands) return exc_bands + + def interpolate_spin(self,energies,spin_proj,path,excitons,lpratio=5,f=None,size=1,verbose=True,**kwargs): + """ Interpolate exciton bandstructure using SKW interpolation from Abipy + """ + from abipy.core.skw import SkwInterpolator + + if verbose: + print("This interpolation is provided by the SKW interpolator implemented in Abipy") + + lattice = self.lattice + cell = (lattice.lat, lattice.red_atomic_positions, lattice.atomic_numbers) + nelect = 0 + # Here there is something strange... + + fermie = kwargs.pop('fermie',0) + ## + symrel = [sym for sym,trev in zip(lattice.sym_rec_red,lattice.time_rev_list) if trev==False ] + time_rev = True + + weights = self.get_exciton_weights(excitons) + weights = weights[:,self.start_band:self.mband] + if f: weights = f(weights) + size *= 1.0/np.max(weights) + ibz_nkpoints = max(lattice.kpoints_indexes)+1 + kpoints = lattice.red_kpoints + + #map from bz -> ibz: + print("ibz_nkpoints") + print(ibz_nkpoints) + print("weights.shape") + print(weights.shape) + print(self.unique_vbands) + print(self.unique_cbands) + v_1 = self.unique_vbands[ 0] + v_2 = self.unique_cbands[-1] + 1 + #exit() + ibz_weights = np.zeros([ibz_nkpoints,self.nbands]) + ibz_kpoints = np.zeros([ibz_nkpoints,3]) + ibz_spin = np.zeros([ibz_nkpoints,self.nbands]) + for idx_bz,idx_ibz in enumerate(lattice.kpoints_indexes): + ibz_weights[idx_ibz,:] = weights[idx_bz,:] + ibz_kpoints[idx_ibz] = lattice.red_kpoints[idx_bz] + ibz_spin[idx_ibz,:] = spin_proj[idx_bz,v_1:v_2] + #get eigenvalues along the path + if isinstance(energies,(YamboSaveDB,YamboElectronsDB)): + ibz_energies = energies.eigenvalues[:,self.start_band:self.mband] + elif isinstance(energies,YamboQPDB): + ibz_energies = energies.eigenvalues_qp + else: + raise ValueError("Energies argument must be an instance of YamboSaveDB," + "YamboElectronsDB or YamboQPDB. Got %s"%(type(energies))) + + #interpolate energies + na = np.newaxis + print("na") + print(na) + skw = SkwInterpolator(lpratio,ibz_kpoints,ibz_energies[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) + kpoints_path = path.get_klist()[:,:3] + energies = skw.interp_kpts(kpoints_path).eigens + + #interpolate weights + na = np.newaxis + skw = SkwInterpolator(lpratio,ibz_kpoints,ibz_weights[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) + kpoints_path = path.get_klist()[:,:3] + exc_weights = skw.interp_kpts(kpoints_path).eigens + + #interpolate spin projection + na = np.newaxis + print("na") + print(na) + skw = SkwInterpolator(lpratio,ibz_kpoints,ibz_spin[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) + kpoints_path = path.get_klist()[:,:3] + spin_inter = skw.interp_kpts(kpoints_path).eigens + print("spin_inter") + print(spin_inter) + + #create band-structure object + exc_bands = YambopyBandStructure(energies[0],kpoints_path,kpath=path,weights=exc_weights[0],spin_proj=spin_inter[0],size=size,**kwargs) + exc_bands.set_fermi(self.nvbands) + + return exc_bands def get_amplitudes_phases(self,excitons=(0,),repx=list(range(1)),repy=list(range(1)),repz=list(range(1))): """ get the excitonic amplitudes and phases diff --git a/yambopy/plot/bandstructure.py b/yambopy/plot/bandstructure.py index ccb2fcc0..337afafb 100644 --- a/yambopy/plot/bandstructure.py +++ b/yambopy/plot/bandstructure.py @@ -32,12 +32,14 @@ def exagerate_differences(ks_ebandsc,ks_ebandsp,ks_ebandsm,d=0.01,exagerate=5): class YambopyBandStructure(): """ Class to plot bandstructures + I include spin projection (to be improve and checked) AMS """ _colormap = 'rainbow' - def __init__(self,bands,kpoints,kpath=None,fermie=0,weights=None,**kwargs): + def __init__(self,bands,kpoints,kpath=None,fermie=0,weights=None,spin_proj=None,**kwargs): self.bands = np.array(bands) - self.weights = np.array(weights) if weights is not None else None + self.weights = np.array(weights) if weights is not None else None + self.spin_proj = np.array(spin_proj) if spin_proj is not None else None self.kpoints = np.array(kpoints) self.kwargs = kwargs self.kpath = kpath @@ -166,6 +168,7 @@ def add_kpath_labels(self,ax): def plot_ax(self,ax,xlim=None,ylim=None,ylabel='$\epsilon_{n\mathbf{k}}$ [eV]', alpha_weights=0.5,legend=False,**kwargs): """Receive an intance of matplotlib axes and add the plot""" + import matplotlib.pyplot as plt kwargs = self.get_kwargs(**kwargs) fermie = kwargs.pop('fermie',self.fermie) size = kwargs.pop('size',1) @@ -179,14 +182,19 @@ def plot_ax(self,ax,xlim=None,ylim=None,ylabel='$\epsilon_{n\mathbf{k}}$ [eV]', #linetype #dot symbol + # I choose a colormap for spin + color_map = plt.get_cmap('seismic') + for ib,band in enumerate(self.bands.T): x = self.distances y = band-fermie ax.plot(x,y,color=c_bands,**kwargs) # fill between - if self.weights is not None: + if self.weights is not None: # and self.spin_proj is not None: dy = self.weights[:,ib]*size + #color_spin = self.spin_proj[:,ib] + 0.5 # I renormalize 0 => down; 1 => up ax.fill_between(x,y+dy,y-dy,alpha=alpha_weights,color=c_weights,linewidth=0,label=c_label) + #ax.scatter(x,y,s=100,c=color_spin,cmap=color_map,vmin=0.0,vmax=1.0,edgecolors='none') # dot #if self.weights is not None: # ax.scatter(x,y,c=c_weights,size=dy,alpha=alpha_weights) @@ -198,6 +206,48 @@ def plot_ax(self,ax,xlim=None,ylim=None,ylabel='$\epsilon_{n\mathbf{k}}$ [eV]', self.add_kpath_labels(ax) if legend: ax.legend() + def plot_spin_ax(self,ax,xlim=None,ylim=None,ylabel='$\epsilon_{n\mathbf{k}}$ [eV]', + alpha_weights=0.5,legend=False,**kwargs): + """Receive an intance of matplotlib axes and add the plot""" + import matplotlib.pyplot as plt + kwargs = self.get_kwargs(**kwargs) + fermie = kwargs.pop('fermie',self.fermie) + size = kwargs.pop('size',1) + + # Set color bands and weights + c_bands = kwargs.pop('color_bands',None) + c_weights = kwargs.pop('c_weights',None) + c_label = kwargs.pop('c_label',None) + + # Add option to plot lines or dots + #linetype + #dot symbol + + # I choose a colormap for spin + color_map = plt.get_cmap('seismic') + + for ib,band in enumerate(self.bands.T): + x = self.distances + y = band-fermie + #ax.plot(x,y,color=c_bands,**kwargs) + # fill between + if self.weights is not None and self.spin_proj is not None: + dy = self.weights[:,ib]*size + color_spin = self.spin_proj[:,ib] + 0.5 # I renormalize 0 => down; 1 => up + ax.fill_between(x,y+dy,y-dy,alpha=alpha_weights,color=c_weights,linewidth=0,label=c_label) + ax.scatter(x,y,s=100,c=color_spin,cmap=color_map,vmin=0.0,vmax=1.0,edgecolors='none') + # dot + #if self.weights is not None: + # ax.scatter(x,y,c=c_weights,size=dy,alpha=alpha_weights) + + kwargs.pop('label',None) + + self.set_ax_lim(ax,fermie=fermie,xlim=xlim,ylim=xlim) + ax.set_ylabel(ylabel) + self.add_kpath_labels(ax) + if legend: ax.legend() + + def __add__(self,y): """Add the bands of two systems together""" #add some consistency check From 574040e05ea0eb99560c061bbf804b9d900bcb77 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Fri, 22 Jan 2021 15:57:37 +0100 Subject: [PATCH 222/497] Added auxiliary funcitions to manage xml reading --- qepy/bravais.py | 173 ++++++++++++++++++++++++++++++++++++++++++++++++ qepy/xml.py | 59 +++++++++++++++++ 2 files changed, 232 insertions(+) create mode 100644 qepy/bravais.py create mode 100644 qepy/xml.py diff --git a/qepy/bravais.py b/qepy/bravais.py new file mode 100644 index 00000000..350945fe --- /dev/null +++ b/qepy/bravais.py @@ -0,0 +1,173 @@ +# +# This file is part of yambopy +# +import numpy as np +from qepy import xml + +""" +This file contains a list of functions to deal with Bravais lattices +""" + +def get_ibrav(datafile_xml): + """ + Get ibrav number (as string) from QE data-file-schema.xml + + [NB] datafile_xml must be in the form: + + datafile_xml = ET.parse( "PREFIX.save/data-file-schema.xml" ) + """ + + ibrav = xml.get_xml_attrib(datafile_xml,'atomic_structure','bravais_index',repeated=True) + return ibrav + +def lattice_dictionary(ibrav): + """ + Dictionary with text descriptions for ibrav numbers + """ + bravais_lattices = { + 0 : 'free', + 1 : 'cubic P (sc)', + 2 : 'cubic F (fcc)', + 3 : 'cubic I (bcc)', + 5 : 'Trigonal R, 3fold axis c', + 6 : 'Tetragonal P (st)', + 7 : 'Tet ragonal I (bct)', + 8 : 'Orthorhombic P', + 9 : 'Orthorhombic base-centered(bco)', + 10 : 'Orthorhombic face-centered', + 11 : 'Orthorhombic body-centered', + 12 : 'Monoclinic P, unique axis c', + 13 : 'Monoclinic base-centered', + 14 : 'Triclinic' + } + try: bravais_lattices[ibrav] + except KeyError: print("This lattice type is not implemented ):") + else: return bravais_lattices[ibrav] + +def lattice_type(ibrav,cell): + """ + Input: specific lattice type (ibrav) and cell parameters (as list) + Output: lattice vectors + """ + ibrav = int(ibrav) + lattice = lattice_dictionary(ibrav) + + if lattice=='Hexagonal and Trigonal P': + a = cell[0] + c_a = cell[2] #c/a + vecs = a*np.array([ [ 1., 0., 0. ], + [-0.5, sqrt(3.)/2., 0. ], + [ 0., 0., c_a ] ]) + if lattice=='free': + vecs = np.array([ datafile_xml.find("CELL/DIRECT_LATTICE_VECTORS/a1").text.split(), + datafile_xml.find("CELL/DIRECT_LATTICE_VECTORS/a2").text.split(), + datafile_xml.find("CELL/DIRECT_LATTICE_VECTORS/a3").text.split() ]).astype(float) + if lattice=='cubic P (sc)': + a = cell[0] + vecs = a*np.array([ [ 1., 0., 0. ], + [ 0., 1., 0. ], + [ 0., 0., 1. ] ]) + if lattice== 'cubic F (fcc)': + a = cell[0] + vecs = a/2.*np.array([ [-1., 0., 1. ], + [ 0., 1., 1. ], + [-1., 1., 0. ] ]) + if lattice=='cubic I (bcc)': + a = cell[0] + vecs = a/2.*np.array([ [ 1., 1., 1. ], + [-1., 1., 1. ], + [-1.,-1., 0. ] ]) + if lattice=='Trigonal R, 3fold axis c': + a = cell[0] + c_g = cell[3] #cos(gamma) + tx, ty, tz = [ sqrt((1.-c_g)/2.), sqrt((1.-c_g)/6.), sqrt((1.+2*c_g)/3.) ] + vecs = a*np.array([ [ tx, -ty, tz ], + [ 0., 2*ty, tz ], + [-tx, -ty, tz ] ]) + if lattice=='Tetragonal P (st)': + a = cell[0] + c_a = cell[2] + vecs = a*np.array([ [ 1., 0., 0. ], + [ 0., 1., 0. ], + [ 0., 0., c_a ] ]) + if lattice=='Tetragonal I (bct)': + a = cell[0] + c_a = cell[2] + vecs = a/2.*np.array([ [ 1.,-1., c_a ], + [ 1., 1., c_a ], + [-1.,-1., c_a ] ]) + if lattice=='Orthorhombic P': + a = cell[0] + b_a = cell[1] #b/a + c_a = cell[2] + vecs = a*np.array([ [ 1., 0., 0. ], + [ 0., b_a, 0. ], + [ 0., 0., c_a ] ]) + if lattice=='Orthorhombic base-centered(bco)': + a = cell[0] + b_a = cell[1] + c_a = cell[2] + vecs = a*np.array([ [ 1./2., b_a/2., 0. ], + [-1./2., b_a/2., 0. ], + [ 0., 0., c_a ] ]) + if lattice=='Orthorhombic face-centered': + a = cell[0] + b_a = cell[1] + c_a = cell[2] + vecs = a/2.*np.array([ [ 1., 0., c_a ], + [ 1., b_a, 0. ], + [ 0., b_a, c_a ] ]) + if lattice=='Orthorhombic body-centered': + a = cell[0] + b_a = cell[1] + c_a = cell[2] + vecs = a/2.*np.array([ [ 1., b_a, c_a ], + [-1., b_a, c_a ], + [-1.,-b_a, c_a ] ]) + if lattice=='Monoclinic P, unique axis c': + a = cell[0] + b_a = cell[1] + c_a = cell[2] + c_g = cell[3] + s_g =+sqrt(1.-c_g*c_g) + vecs = a*np.array([ [ 1., 0., 0. ], + [ b_a*c_g, b_a*s_g, 0. ], + [ 0., 0., c_a ] ]) + if lattice=='Monoclinic base-centered': + a = cell[0] + b_a = cell[1] + c_a = cell[2] + c_g = cell[3] + s_g =+sqrt(1.-c_g*c_g) + vecs = a*np.array([ [ 1./2., 0.,-c_a/2. ], + [ b_a*c_g, b_a*s_g, 0. ], + [ 1./2., 0., c_a/2. ] ]) + if lattice=='Triclinic': + a = cell[0] + b_a = cell[1] + c_a = cell[2] + c_a = cell[3] #cos(alpha) + c_b = cell[4] #cos(beta) + c_g = cell[5] #cos(gamma) + s_g =+sqrt(1.-c_g*c_g) + V2 = a**6.*b_a**2.*c_a**2.*(1.+2.*c_a*c_b*c_g-c_a*c_a-c_b*c_b-c_g*c_g) + vecs = a*np.array([ [ 1., 0., 0. ], + [ b_a*c_g, b_a*s_g, 0. ], + [ c_a*c_b, c_a*(c_a-c_b*c_g)/s_g, c_a*sqrt(V2)/(a*b_a*a*c_a*a)/s_g ] ]) + # + try: vecs + except NameError: print("This lattice type is not implemented ):") + else: return vecs + +def crys_to_car(lattice_vectors,reciprocal_space=False): + """ Calculation of the metric tensor in real or reciprocal space + + Input: + - Lattice vectors (real space) + """ + + #Metric tensor + G = np.array([ [np.dot(a1,a2) for a1 in lattice_vectors] for a2 in lattice_vectors ]) + #Metric tensor in reciprocal space + if reciprocal_space: return np.linalg.inv(G) + else: return G \ No newline at end of file diff --git a/qepy/xml.py b/qepy/xml.py new file mode 100644 index 00000000..fa4576f4 --- /dev/null +++ b/qepy/xml.py @@ -0,0 +1,59 @@ +# +# This file is part of yambopy +# +import xml.etree.ElementTree as ET +import numpy as np + +""" +List of functions to read xml data from .xml files +""" + +def get_xml_attrib(xml_tree,tag,attrib,repeated=False): + """ + Extract xml attribute + + If repeated = True, first occurrence of attribute is stored. + Else, its last occurrence is stored. + """ + attribute = None + for element in xml_tree.iter(tag=tag): + attribute = element.attrib[attrib] + if repeated: break + + if attribute is None: raise ValueError('xml attribute %s not found'%attrib) + else: return attribute + +def get_xml_data(xml_tree,tag,as_type=float,repeated=False): + """ + Extract xml data as specified type + + If repeated = True, first occurrence of attribute is stored. + Else, its last occurrence is stored. + """ + data = None + for element in xml_tree.iter(tag=tag): + data_as_str = element.text.split() + if len(data_as_str)>1: data = [as_type(d_str) for d_str in data_as_str] + else: data = as_type(data_as_str[0]) + if repeated: break + + if data is None: raise ValueError('xml data within tag %s not found'%tag) + else: return data + +def get_xml_nk_bands(xml_tree): + """ + Function to specifically get kpoint (cartesian) coordinates and corresponding eigenvalues (in Hartree) + """ + k_points_car = [] + k_eigenvalues = [] + k_occupations = [] + for ks_energies in xml_tree.iter(tag='ks_energies'): + k_points_car.append( get_xml_data(ks_energies,'k_point',as_type=float) ) + k_eigenvalues.append( get_xml_data(ks_energies,'eigenvalues',as_type=float) ) + k_occupations.append( get_xml_data(ks_energies,'occupations',as_type=float) ) + + k_points_car = np.array(k_points_car) + k_eigenvalues = np.array(k_eigenvalues) + k_occupations = np.array(k_occupations) + + return k_points_car, k_eigenvalues, k_occupations From 4da3c9262b1011e046441d80ac3df4111448d6eb Mon Sep 17 00:00:00 2001 From: palful Date: Wed, 27 Jan 2021 16:05:19 +0100 Subject: [PATCH 223/497] Added a function get_units_info() to YamboLatticeDB that prints a string with unit conversion information --- yambopy/dbs/latticedb.py | 16 ++++++++++++++++ 1 file changed, 16 insertions(+) diff --git a/yambopy/dbs/latticedb.py b/yambopy/dbs/latticedb.py index 08877914..f03d4726 100644 --- a/yambopy/dbs/latticedb.py +++ b/yambopy/dbs/latticedb.py @@ -301,6 +301,22 @@ def get_path(self,path,debug=False): return bands_kpoints, bands_indexes, path_car + def get_units_info(self): + + info_string = \ + " Yambo cartesian units [cc in yambo]: \n\ + :: self.car_kpoints*2.*pi\n\ + \n\ + QE cartesian unists [cart. coord. in units 2pi/alat in QE: \n\ + :: self.car_kpoints*self.alat[0]\n\ + \n\ + Internal yambo units [iku]: \n\ + :: self.iku_kpoints\n\ + \n\ + Reduced coordinates [rlu in yambo, cryst. coord. in QE]: \n\ + :: self.red_kpoints\n" + print(info_string) + def __str__(self): lines = []; app = lines.append app(marquee(self.__class__.__name__)) From 994448ffb9a39561a6bfe5b7e4bde91409b6fcff Mon Sep 17 00:00:00 2001 From: palful Date: Thu, 18 Feb 2021 12:33:51 +0100 Subject: [PATCH 224/497] Reorganised command-line scripts into 'command_line' submodule --- command_line/__init__.py | 16 ++++++++++++++++ {scripts => command_line}/generate_bands.py | 0 {scripts => command_line}/generate_save.py | 0 {scripts => command_line}/gkkp.py | 2 +- {yambopy => command_line}/recipes.py | 0 scripts/yambopy | 6 ++---- setup.py | 2 +- yambopy/__init__.py | 2 -- 8 files changed, 20 insertions(+), 8 deletions(-) create mode 100644 command_line/__init__.py rename {scripts => command_line}/generate_bands.py (100%) rename {scripts => command_line}/generate_save.py (100%) rename {scripts => command_line}/gkkp.py (98%) rename {yambopy => command_line}/recipes.py (100%) diff --git a/command_line/__init__.py b/command_line/__init__.py new file mode 100644 index 00000000..af2b52cd --- /dev/null +++ b/command_line/__init__.py @@ -0,0 +1,16 @@ +# Copyright (C) 2018 Henrique Pereira Coutada Miranda +# All rights reserved. +# +# This file is part of yambopy +# +""" +Scripts to be run from the command line using the 'yambopy' executable + + -inside recipes: user-contributed scripts (one function, one command-line operation) + -outside recipes: groups of functions to perform a single command-line operation +""" + +import command_line.recipes +import command_line.generate_save +import command_line.generate_bands +import command_line.gkkp diff --git a/scripts/generate_bands.py b/command_line/generate_bands.py similarity index 100% rename from scripts/generate_bands.py rename to command_line/generate_bands.py diff --git a/scripts/generate_save.py b/command_line/generate_save.py similarity index 100% rename from scripts/generate_save.py rename to command_line/generate_save.py diff --git a/scripts/gkkp.py b/command_line/gkkp.py similarity index 98% rename from scripts/gkkp.py rename to command_line/gkkp.py index ee27f3f9..fc97fdab 100644 --- a/scripts/gkkp.py +++ b/command_line/gkkp.py @@ -1,6 +1,6 @@ import os from yambopy import * -from scripts import generate_save +from command_line import generate_save from schedulerpy import * import argparse diff --git a/yambopy/recipes.py b/command_line/recipes.py similarity index 100% rename from yambopy/recipes.py rename to command_line/recipes.py diff --git a/scripts/yambopy b/scripts/yambopy index ddc8ccc3..35996502 100755 --- a/scripts/yambopy +++ b/scripts/yambopy @@ -1,9 +1,7 @@ #!/usr/bin/env python3.7 -#TODO: use scripts contained in this directory instead of yambopy/recipes.py +#TODO: delete/move any other scripts in this directory from yambopy import * -from scripts import generate_save -from scripts import gkkp -from scripts import generate_bands +from command_line import * import argparse import sys diff --git a/setup.py b/setup.py index b016dba6..e2039983 100644 --- a/setup.py +++ b/setup.py @@ -15,7 +15,7 @@ 'materials', 'schedulerpy', 'yamboparser', - 'scripts'] + 'command_line'] install_requires = [ "numpy", diff --git a/yambopy/__init__.py b/yambopy/__init__.py index e582b15d..5780dbaa 100644 --- a/yambopy/__init__.py +++ b/yambopy/__init__.py @@ -28,7 +28,6 @@ analyse: - YamboAnalyser: read .json files generated with yamboout and plot them together - - recipes: user contributed scripts """ import numpy as np @@ -72,7 +71,6 @@ class yambopyenv(): #analyse stuff from yambopy.analyse import * -from yambopy.recipes import * #workflow files from yambopy.common.save_generation import * From d0d37ede21bceda6dd2931d9ff5e2b0f66bcb59a Mon Sep 17 00:00:00 2001 From: palful Date: Fri, 19 Feb 2021 10:59:55 +0100 Subject: [PATCH 225/497] Final commit of this branch, preparing for merge. --- command_line/__init__.py | 1 + command_line/band_plots.py | 117 +++++++++++++++++++++++++++++++++ command_line/generate_bands.py | 73 ++++++++++++++------ scripts/yambopy | 35 ++++++---- 4 files changed, 195 insertions(+), 31 deletions(-) create mode 100644 command_line/band_plots.py diff --git a/command_line/__init__.py b/command_line/__init__.py index af2b52cd..b0c11595 100644 --- a/command_line/__init__.py +++ b/command_line/__init__.py @@ -13,4 +13,5 @@ import command_line.recipes import command_line.generate_save import command_line.generate_bands +import command_line.band_plots import command_line.gkkp diff --git a/command_line/band_plots.py b/command_line/band_plots.py new file mode 100644 index 00000000..d1728c5b --- /dev/null +++ b/command_line/band_plots.py @@ -0,0 +1,117 @@ +import numpy as np +import matplotlib.pyplot as plt + +""" +Script to draw band plots. + +It is called by generate_bands. + +Arguments are: + data, plt_type, show + + - data: [prefix,nkpoints,nbands,kstps,gaps,eigen,(shifted_eigen)] + - plt_type: + -- 'bands': standard band plot with "Fulvio"-style format and layout + - out_name: string to be attached to output file name + - erange: energy window centered at Fermi level (single value in eV, None means all energies) + - show: determine if plt.show() is called at the end +""" + +def plot_driver(data,plt_type,out_name=None,erange=None,show=True): + """ + This function is like the __init__ function of a class. + + This script may be transformed into a class when new plot types are added + """ + # Scissored energies are present + if len(data)==9: prefix,nkpoints,nbands,kstps,KPTs_labels,points,gaps,eigs_noscissor,eigen = data + # Scissored energies are not present + elif len(data)==8: prefix,nkpoints,nbands,kstps,KPTs_labels,points,gaps,eigen = data + # Data missing + else: raise IndexError('Incorrect number of elements in plot data.') + + if plt_type=='bands': + data_to_plot = prefix,nkpoints,nbands,kstps,KPTs_labels,points,gaps,eigen + electron_dispersion_plot(data_to_plot,out_name,erange,show) + +def electron_dispersion_plot(data,out_nm,erange,show): + """ + Standard band plot with "Fulvio"-style format and layout + """ + from math import floor,ceil + from matplotlib import rc,rcParams + + # Fonts in standard TeX style + rc('font', **{'family': 'serif', 'serif': ['Computer Modern']}) + rc('text', usetex=True) + + # Data + prefix,nkpoints,nbands,kstps,KPTs_labels,KPTs,gaps,eigen = data + + # Output name + if out_nm is not None: out_file_pdf = "%s_%s.pdf"%(prefix,out_nm) + else: out_file_pdf = "%s_bands.pdf"%prefix + + # Initial preparations + Nk,Nb = eigen.shape + ylims = np.array([min(gaps)-erange,min(gaps)+erange])/2. + xlims = [kstps[0],kstps[-1]] + for il in range(len(KPTs_labels)): + if KPTs_labels[il]=='G': KPTs_labels[il]=r'$\Gamma$' + ## linewidths + band_linewidth = 1.5 + frame_linewidth = 3./4.*band_linewidth + faint_linewidth = band_linewidth/3. + rcParams['axes.linewidth'] = frame_linewidth + ## yticks + l_yticks = True + N_ticks = floor(ylims[1])-ceil(ylims[0]) + if erange is None or erange>=20.: l_yticks=False + if erange<20. and erange>=10.: + yticks = [ ceil(ylims[0]) + tick for tick in range(N_ticks) ] + if erange<10. and erange>=2.: + yticks = [0.] + tick = yticks[0] + while tickylims[0]: + tick -=0.5 + yticks.insert(0,tick) + if erange<2.: + yticks = [0.] + tick = yticks[0] + while tickylims[0]: + tick -=0.1 + yticks.insert(0,tick) + yticklabels = [str(ytick) for ytick in yticks] + ## xticks + xticks = [0.]+KPTs + xticklabels = KPTs_labels + + # Start plot + fig, ax = plt.subplots(figsize=(8,6)) + ax.set_ylim(ylims) + ax.set_ylabel(r'Energy (eV)',size=20) + if l_yticks: + ax.set_yticks(yticks[1:]) + ax.set_yticklabels(yticklabels[1:],size=20) + ax.set_xlim(xlims) + ax.set_xticks(xticks) + ax.set_xticklabels(xticklabels,size=20) + ax.tick_params(direction='in',width=frame_linewidth,length=6,left=True,right=True) + for point in KPTs[:-1]: ax.axvline(point,color='black',linewidth=frame_linewidth) + ax.axhline(min(gaps),color='gray',linestyle='--',linewidth=faint_linewidth) + ax.axhline(0,color='black',linewidth=faint_linewidth) + + # Draw plot + for ib in range(Nb): + ax.plot(kstps,eigen[:,ib],ls='-',lw=band_linewidth,c='red') + + plt.savefig(out_file_pdf) + if show: plt.show() diff --git a/command_line/generate_bands.py b/command_line/generate_bands.py index 5d88072a..51928ecf 100644 --- a/command_line/generate_bands.py +++ b/command_line/generate_bands.py @@ -5,6 +5,8 @@ import xml.etree.ElementTree as ET from qepy import xml from qepy import bravais +from copy import deepcopy +from command_line import band_plots """ Script to produce band structure data and visualization from QE. @@ -32,8 +34,6 @@ - KPTs: band circuit in reduced coordinates - KPTs_labels: labels for the band circuit points - shift_Delta_c_v: k-dependent scissor shift as a list of three values (gap shift, cond. stretch, val. stretch) - - - n_valence_bands: AUTOMATICALLY DETERMINE """ def read_input(inp_file): """ @@ -42,7 +42,7 @@ def read_input(inp_file): # Get input data from yaml file in dictionary form stream = open(inp_file, 'r') - dictionary = yaml.load(stream) + dictionary = yaml.safe_load(stream) stream.close() # Transform input data in shape used by the code @@ -104,12 +104,12 @@ def get_data_from_xml(input_params): print('[WARNING]: if your system is a metal, the scissor shift will NOT work!') # Get topmost valence band (only valid for gapped systems) - n_VBM = np.sum(occs[0]) + n_VBM = int( np.sum(occs[0]) ) # Get eigenvalues eigen, s_eigen = process_bands(eigen,kpts_cart,fermi_e,shift_Delta_c_v,n_VBM) - return lat_vecs, nkpoints, nbands, kpts_cart, eigen, s_eigen + return lat_vecs, nkpoints, nbands, kpts_cart, eigen, s_eigen, n_VBM def setup_BZ_points(input_params,output_data): """ @@ -119,7 +119,7 @@ def setup_BZ_points(input_params,output_data): ***ASSUMING SAME NUMBER OF POINTS FOR EACH SEGMENT***) """ save_dir, prefix, KPTs, KPTs_labels, shift_Delta_c_v = input_params - lat_vecs, nkpoints, nbands, kpts_cart, eigen, s_eigen = output_data + lat_vecs, nkpoints, nbands, kpts_cart, eigen, s_eigen, n_VBM = output_data # Describe BZ symmetry lines nKPTs = len(KPTs) @@ -147,14 +147,17 @@ def setup_BZ_points(input_params,output_data): for ik in range(n_l+1,n_r+1): kstps[ik] = kstps[ik-1]+KPT_lengths[i-1] points.append(kstps[n_r]) + # Get energy gaps + gaps = find_gaps(s_eigen,n_VBM) + # Print info - setup_info(nKPTs,nkpt_per_direction,KPTs,KPT_lengths,nkpoints,nbands,points) + setup_info(nKPTs,nkpt_per_direction,KPTs,KPT_lengths,nkpoints,nbands,points,gaps,shift_Delta_c_v) - if shift_Delta_c_v is not None: return prefix,nkpoints,nbands,kstps,eigen,s_eigen - else: return prefix,nkpoints,nbands,kstps,eigen + if shift_Delta_c_v is not None: return prefix,nkpoints,nbands,kstps,KPTs_labels,points,gaps,eigen,s_eigen + else: return prefix,nkpoints,nbands,kstps,KPTs_labels,points,gaps,eigen -def setup_info(nKPTs,nkpt_per_direction,KPTs,KPT_lengths,nkpoints,nbands,points): +def setup_info(nKPTs,nkpt_per_direction,KPTs,KPT_lengths,nkpoints,nbands,points,gaps,scissor): """ Print information about the system """ @@ -167,41 +170,70 @@ def setup_info(nKPTs,nkpt_per_direction,KPTs,KPT_lengths,nkpoints,nbands,points) print(KPT_lengths) # Bands info - print("=== BAND PLOT ===") + print("=== BANDS ===") print("nkpoints: %d"%nkpoints) print("kpoint density per direction: %d"%nkpt_per_direction) print("nbands: %d"%nbands) + if scissor is None: print("scissor shift: No") + else: print("scissor shift: Yes") + print("direct band gap: %f eV"%gaps[0]) + print("indirect band gap: %f eV"%gaps[1]) # Symmetry points info + print("=== PLOT ===") print("Internal high-symmetry points at: ") print(points) - + +def find_gaps(eigen,n_val): + """ + Find smallest direct and indirect band gaps + """ + Nk,Nb = eigen.shape + top_v, bottom_c = eigen[:,n_val-1], eigen[:,n_val] + dir_gaps = bottom_c - top_v + E_dir_gap = np.min(dir_gaps) + indir_gaps = [] + for ik in range(Nk): + for ip in range(Nk): + if ip!=ik: indir_gaps.append(bottom_c[ip]-top_v[ik]) + indir_gaps = np.array(indir_gaps) + E_ind_gap = np.min(indir_gaps) + return E_dir_gap, E_ind_gap + def process_bands(eigen,kpts_cart,fermi_e,shift_Delta_c_v,n_val): """ Fix Fermi level to zero, apply scissor shift, return useful dictionary for plotting Output: - eigenvalues and shifted eigenvalues (equal if not scissor applied) + eigenvalues and shifted eigenvalues (equal if scissor not applied) """ # Rescale in eV and shift Fermi level to zero ha2ev = 27.211396132 processed_eigen = ha2ev*(eigen-fermi_e) # Apply scissor shift - shifted_eigen = processed_eigen + shifted_eigen = deepcopy(processed_eigen) if shift_Delta_c_v is not None: scissor = shift_Delta_c_v - top_v, bottom_c = eigen[:,n_val-1], eigen[:,n_val] + top_v, bottom_c = processed_eigen[:,n_val-1], processed_eigen[:,n_val] ind_k_dir_gap = np.argmin(bottom_c-top_v) ev_max, ec_min = top_v[ind_k_dir_gap], bottom_c[ind_k_dir_gap] - shifted_eigen = processed_eigen for ik in range( len(kpts_cart) ): for ib in range( len(processed_eigen[0]) ): - if ib Path to yaml input file + -i, --band_input -> Path to yaml input file + -o, --output_name -> Name of output file + -e, --erange -> Energy window for plot + -s, --show -> Show plot at runtime - - INPUT + - YAML INPUT FILE This is a yaml file in the following format, to be copy-pasted and edited: :: yaml @@ -452,24 +457,30 @@ class PlotBndStrCmd(Cmd): def __init__(self,args): #check for args - if len(args) < 1: + if len(args) < 2: print((self.__doc__)) exit(0) - + parser = argparse.ArgumentParser(description='Generate band plot') - parser.add_argument('-bi','--band_input', type=str,help=' Path to input file', required=True) + parser.add_argument('-i','--band_input', type=str, help=' Path to input file', required=True) + parser.add_argument('-o','--output_name', type=str, help=' Name of output file', required=False, default=None) + parser.add_argument('-e','--erange', type=float,help=' Energy window for plot', required=False, default=4.) + parser.add_argument('-s','--show', type=bool, help=' Show plot at runtime', required=False, default=False) args = parser.parse_args(args) - - inp = args.band_input - + + inp = args.band_input + # Read user input file input_params = generate_bands.read_input(inp) - + # Read data from .xml file output_data = generate_bands.get_data_from_xml(input_params) - - # BZ setup + + # Plot setup data_to_plot = generate_bands.setup_BZ_points(input_params,output_data) + + # Produce the plot + generate_bands.launch_plot(data_to_plot,plt_type='bands',out_name=args.output_name,erange=args.erange,show=args.show) class YambopyCmd(Cmd): From 473c53717469a2d7d557e740768485ad80cec22e Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Tue, 9 Mar 2021 19:16:31 +0100 Subject: [PATCH 226/497] Workaround to read iku, car and red qpoints in em1sdb --- yambopy/dbs/em1sdb.py | 13 ++++++++----- 1 file changed, 8 insertions(+), 5 deletions(-) diff --git a/yambopy/dbs/em1sdb.py b/yambopy/dbs/em1sdb.py index ccaf063f..9950642e 100644 --- a/yambopy/dbs/em1sdb.py +++ b/yambopy/dbs/em1sdb.py @@ -5,6 +5,7 @@ # from yambopy import * from netCDF4 import Dataset +from yambopy.lattice import rec_lat, car_red class YamboStaticScreeningDB(object): """ @@ -34,6 +35,7 @@ def __init__(self,save='.',filename='ndb.em1s',db1='ns.db1'): self.alat = database.variables['LATTICE_PARAMETER'][:] self.lat = database.variables['LATTICE_VECTORS'][:].T self.volume = np.linalg.det(self.lat) + self.rlat = rec_lat(self.lat) except: raise IOError("Error opening %s in YamboStaticScreeningDB"%filename) @@ -55,9 +57,10 @@ def __init__(self,save='.',filename='ndb.em1s',db1='ns.db1'): self.ngvectors = len(self.gvectors) #read q-points - qpoints = database.variables['HEAD_QPT'][:].T - self.qpoints = np.array([q/self.alat for q in qpoints]) - self.nqpoints = len(self.qpoints) + self.iku_qpoints = database.variables['HEAD_QPT'][:].T + self.car_qpoints = np.array([ q/self.alat for q in self.iku_qpoints ]) + self.red_qpoints = car_red(self.car_qpoints,self.rlat) + self.nqpoints = len(self.car_qpoints) #are we usign coulomb cutoff? # @@ -151,7 +154,7 @@ def _geteq(self,volume=False): ng1, ng2 -> Choose local field components volume -> Normalize with the volume of the cell """ - x = [np.linalg.norm(q) for q in self.qpoints] + x = [np.linalg.norm(q) for q in self.car_qpoints] y = [np.linalg.inv(np.eye(self.ngvectors)+xq)[0,0] for xq in self.X ] #order according to the distance @@ -176,7 +179,7 @@ def _getvxq(self,ng1=0,ng2=0,volume=False): ng1, ng2 -> Choose local field components volume -> Normalize with the volume of the cell """ - x = [np.linalg.norm(q) for q in self.qpoints] + x = [np.linalg.norm(q) for q in self.car_qpoints] y = [xq[ng2,ng1] for xq in self.X ] #order according to the distance From 75240e8284ae9e7a5c07094687ce21b806d0c92b Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Wed, 10 Mar 2021 10:36:52 +0100 Subject: [PATCH 227/497] Some additional changes to YamboStaticScreeningDB __init__ --- yambopy/dbs/em1sdb.py | 45 +++++++++++++++++++++++++------------------ 1 file changed, 26 insertions(+), 19 deletions(-) diff --git a/yambopy/dbs/em1sdb.py b/yambopy/dbs/em1sdb.py index 9950642e..f14e2d7f 100644 --- a/yambopy/dbs/em1sdb.py +++ b/yambopy/dbs/em1sdb.py @@ -21,29 +21,32 @@ class YamboStaticScreeningDB(object): \epsilon^{-1} = 1-v\chi """ - def __init__(self,save='.',filename='ndb.em1s',db1='ns.db1'): + def __init__(self,save='.',em1s='.',filename='ndb.em1s',db1='ns.db1'): self.save = save + self.em1s = em1s self.filename = filename - #read the lattice paramaters - try: - #posibilities where to find db1 - for filename in ['%s/%s'%(save,db1)]:#,'%s/../SAVE/%s'%(save,db1)]: - if os.path.isfile(filename): - break - database = Dataset(filename, 'r') - self.alat = database.variables['LATTICE_PARAMETER'][:] - self.lat = database.variables['LATTICE_VECTORS'][:].T - self.volume = np.linalg.det(self.lat) - self.rlat = rec_lat(self.lat) - except: - raise IOError("Error opening %s in YamboStaticScreeningDB"%filename) + #read lattice parameters + if os.path.isfile('%s/%s'%(self.save,db1)): + try: + database = Dataset("%s/%s"%(self.save,db1), 'r') + self.alat = database.variables['LATTICE_PARAMETER'][:] + self.lat = database.variables['LATTICE_VECTORS'][:].T + self.volume = np.linalg.det(self.lat) + self.rlat = rec_lat(self.lat) + except: + raise IOError("Error opening %s."%db1) + else: + raise FileNotFoundError("File %s not found."%db1) #read em1s database - try: - database = Dataset("%s/%s"%(self.save,self.filename), 'r') - except: - raise IOError("Error opening %s/%s in YamboStaticScreeningDB"%(self.save,self.filename)) + if os.path.isfile("%s/%s"%(self.em1s,self.filename)): + try: + database = Dataset("%s/%s"%(self.em1s,self.filename), 'r') + except: + raise IOError("Error opening %s/%s in YamboStaticScreeningDB"%(self.save,self.filename)) + else: + raise FileNotFoundError("File %s not found."%self.filename) #read some parameters size,nbands,eh = database.variables['X_PARS_1'][:3] @@ -68,7 +71,11 @@ def __init__(self,save='.',filename='ndb.em1s',db1='ns.db1'): # #self.cutoff = "".join(database.variables['CUTOFF'][:][0]).strip() - self.readDBs() + #read fragments + read_fragments=True + for iQ in range(self.nqpoints): + if not os.path.isfile("%s/%s_fragment_%d"%(self.em1s,self.filename,iQ+1)): read_fragments=False + if read_fragments: self.readDBs() def readDBs(self): """ From ad296ee7903c55927c78b5e7f2952732aa3ef664 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Wed, 10 Mar 2021 15:13:47 +0100 Subject: [PATCH 228/497] bug in excitondb for yambo/5.0 --- qepy/projwfcxml.py | 24 +++++++++++++++++------ qepy/pwxml.py | 32 +++++++++++++++++++----------- yambopy/dbs/excitondb.py | 4 ++-- yambopy/plot/bandstructure.py | 37 +++++++++++++++++++++++------------ 4 files changed, 65 insertions(+), 32 deletions(-) diff --git a/qepy/projwfcxml.py b/qepy/projwfcxml.py index cf0a96db..d7343d8a 100644 --- a/qepy/projwfcxml.py +++ b/qepy/projwfcxml.py @@ -138,9 +138,21 @@ def plot_eigen(self, ax, size=20, cmap=None, cmap2=None,color='r', color_2='b',p ax.axhline(0,c='k') if selected_orbitals_2: - #if self.spin_components == 1: - #get weights of second set of orbitals - w_rel = self.get_relative_weight(selected_orbitals=selected_orbitals, selected_orbitals_2=selected_orbitals_2) + # No spin or full spinor + if self.spin_components == 1 or self.spin_components == 4: + #get weights of second set of orbitals + w_rel = self.get_relative_weight(selected_orbitals=selected_orbitals, selected_orbitals_2=selected_orbitals_2) + #plot bands for fixed size + for ib in range(bandmin,bandmax): + eig = self.eigen[:,ib] - self.fermi + if size_projection==True: + cax = ax.scatter(kpoints_dists,eig,s=size[:,ib],c=w_rel[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1) + else: + cax = ax.scatter(kpoints_dists,eig,s=size,c=w_rel[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1) + + # Spin polarized + if self.spin_components == 2: + w_rel_up, w_rel_dw = self.get_relative_weight(selected_orbitals=selected_orbitals, selected_orbitals_2=selected_orbitals_2) #plot bands for fixed size for ib in range(bandmin,bandmax): eig = self.eigen[:,ib] - self.fermi @@ -212,7 +224,7 @@ def get_relative_weight(self,selected_orbitals=[],selected_orbitals_2=[],bandmin bandmax = self.nbands # No spin polarized - if self.spin_components == 1 or 4: + if self.spin_components == 1 or self.spin_components == 4: # Selection of the bands w_rel = zeros([self.nkpoints,self.nbands]) for ik in range(self.nkpoints): @@ -246,7 +258,7 @@ def get_eigen(self): eigen2 = [] # No spin polarized - if self.spin_components == 1 or 4: + if self.spin_components == 1 or self.spin_components == 4: for ik in range(self.nkpoints): eigen.append( list(map(float, self.datafile_xml.find("EIGENVALUES/K-POINT.%d/EIG"%(ik+1)).text.split() ))) @@ -277,7 +289,7 @@ def get_proj(self): datafile_xml = self.datafile_xml proj = zeros([self.nkpoints,self.nproj,self.nbands],dtype=complex) - if self.spin_components == 1 or 4: + if self.spin_components == 1 or self.spin_components == 4: for ik in range(self.nkpoints): for ip in range(self.nproj): diff --git a/qepy/pwxml.py b/qepy/pwxml.py index ad4da44b..d847648a 100644 --- a/qepy/pwxml.py +++ b/qepy/pwxml.py @@ -182,9 +182,9 @@ def read_datafile_schema(self,filename): #get magnetization state # TO BE DONE!!! self.lsda = False - if 'T' in self.datafile_xml.findall("input/spin/lsda")[0].text: - #self.lsda = True - raise ValueError('Spin states not yet implemented for data-file-schema.xml') + if 'true' in self.datafile_xml.findall("input/spin/lsda")[0].text: + self.lsda = True + #raise ValueError('Spin states not yet implemented for data-file-schema.xml') #get cell self.cell = [] @@ -226,7 +226,12 @@ def read_datafile_schema(self,filename): #get nkpoints self.nkpoints = int(self.datafile_xml.findall("output/band_structure/nks")[0].text.strip()) # Read the number of BANDS - self.nbands = int(self.datafile_xml.findall("output/band_structure/nbnd")[0].text.strip()) + if self.lsda: + self.nbands_up = int(self.datafile_xml.findall("output/band_structure/nbnd_up")[0].text.strip()) + self.nbands_dw = int(self.datafile_xml.findall("output/band_structure/nbnd_dw")[0].text.strip()) + self.nbands = self.nbands_up + self.nbands_dw + else: + self.nbands = int(self.datafile_xml.findall("output/band_structure/nbnd")[0].text.strip()) #get ks states kstates = self.datafile_xml.findall('output/band_structure/ks_energies') @@ -245,7 +250,9 @@ def read_datafile_schema(self,filename): self.eigen1 = np.array(self.eigen1) #get fermi - self.fermi = float(self.datafile_xml.find("output/band_structure/highestOccupiedLevel").text) + # it depends on the occupations???? + #self.fermi = float(self.datafile_xml.find("output/band_structure/highestOccupiedLevel").text) + self.fermi = float(self.datafile_xml.find("output/band_structure/fermi_energy").text) #get Bravais lattice self.ibrav = self.datafile_xml.findall("output/atomic_structure")[0].get('bravais_index') @@ -324,16 +331,19 @@ def plot_eigen_ax(self,ax,path_kpoints=[],xlim=(),ylim=(),color='r'): ax.axhline(0,c='k') #plot bands - eigen1 = np.array(self.eigen1) - for ib in range(self.nbands): - ax.plot(kpoints_dists,eigen1[:,ib]*HatoeV - self.fermi*HatoeV, '%s-'%color, lw=2) - #plot spin-polarized bands: TO BE DONE if self.lsda: + eigen1 = np.array(self.eigen1) + + for ib in range(self.nbands_up): + ax.plot(kpoints_dists,eigen1[:,ib]*HatoeV - self.fermi*HatoeV, '%s-'%color, lw=2) + ax.plot(kpoints_dists,eigen1[:,ib+self.nbands_up]*HatoeV - self.fermi*HatoeV, 'b-', lw=2) + + else: + eigen1 = np.array(self.eigen1) - eigen2 = np.array(self.eigen2) for ib in range(self.nbands): - ax.plot(kpoints_dists,eigen2[:,ib]*HatoeV - self.fermi*HatoeV, 'b-', lw=2) + ax.plot(kpoints_dists,eigen1[:,ib]*HatoeV - self.fermi*HatoeV, '%s-'%color, lw=2) #plot options if xlim: ax.set_xlim(xlim) diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index 3eb1ccc1..bf669328 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -304,7 +304,7 @@ def get_exciton_weights(self,excitons): #add weights sum_weights = 0 for t,kcv in enumerate(self.table): - k,c,v = kcv-1 + k,c,v = kcv[0:3]-1 # This is bug's source between yambo 4.4 and 5.0 this_weight = abs2(eivec[t]) weights[k,c] += this_weight weights[k,v] += this_weight @@ -504,7 +504,7 @@ def interpolate(self,energies,path,excitons,lpratio=5,f=None,size=1,verbose=True skw = SkwInterpolator(lpratio,ibz_kpoints,ibz_weights[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) kpoints_path = path.get_klist()[:,:3] exc_weights = skw.interp_kpts(kpoints_path).eigens - + #create band-structure object exc_bands = YambopyBandStructure(energies[0],kpoints_path,kpath=path,weights=exc_weights[0],size=size,**kwargs) exc_bands.set_fermi(self.nvbands) diff --git a/yambopy/plot/bandstructure.py b/yambopy/plot/bandstructure.py index 337afafb..4b786964 100644 --- a/yambopy/plot/bandstructure.py +++ b/yambopy/plot/bandstructure.py @@ -205,11 +205,14 @@ def plot_ax(self,ax,xlim=None,ylim=None,ylabel='$\epsilon_{n\mathbf{k}}$ [eV]', ax.set_ylabel(ylabel) self.add_kpath_labels(ax) if legend: ax.legend() - - def plot_spin_ax(self,ax,xlim=None,ylim=None,ylabel='$\epsilon_{n\mathbf{k}}$ [eV]', - alpha_weights=0.5,legend=False,**kwargs): + + def plot_spin_ax(self,ax,xlim=None,ylim=None,ylabel='$\epsilon_{n\mathbf{k}}$[eV]',alpha_weights=0.5,spin_proj_bands=None,legend=False,**kwargs): """Receive an intance of matplotlib axes and add the plot""" + # + # There is a problem with the number of points in the k-poitns path + # import matplotlib.pyplot as plt + #from pylab import * kwargs = self.get_kwargs(**kwargs) fermie = kwargs.pop('fermie',self.fermie) size = kwargs.pop('size',1) @@ -218,36 +221,44 @@ def plot_spin_ax(self,ax,xlim=None,ylim=None,ylabel='$\epsilon_{n\mathbf{k}}$ [e c_bands = kwargs.pop('color_bands',None) c_weights = kwargs.pop('c_weights',None) c_label = kwargs.pop('c_label',None) + n_valence = kwargs.pop('n_valence',None) + weight_option = kwargs.pop('weight_option',None) # Add option to plot lines or dots #linetype #dot symbol # I choose a colormap for spin - color_map = plt.get_cmap('seismic') + color_map = plt.get_cmap('PiYG') + nk_distance = len(self.distances) for ib,band in enumerate(self.bands.T): x = self.distances y = band-fermie - #ax.plot(x,y,color=c_bands,**kwargs) - # fill between - if self.weights is not None and self.spin_proj is not None: - dy = self.weights[:,ib]*size - color_spin = self.spin_proj[:,ib] + 0.5 # I renormalize 0 => down; 1 => up - ax.fill_between(x,y+dy,y-dy,alpha=alpha_weights,color=c_weights,linewidth=0,label=c_label) - ax.scatter(x,y,s=100,c=color_spin,cmap=color_map,vmin=0.0,vmax=1.0,edgecolors='none') + ax.plot(x,y,color=c_bands,**kwargs,zorder=1) + + # fill between +# if self.weights is not None: +# dy = self.weights[:,ib]*size +# color_spin = color_map(spin_proj_bands[:,n_valence + ib] + 0.5) # I renormalize 0 => down; 1 => up +# ax.fill_between(x,y+dy,y-dy,alpha=alpha_weights,color=color_spin,linewidth=0,label=c_label) + # dot - #if self.weights is not None: - # ax.scatter(x,y,c=c_weights,size=dy,alpha=alpha_weights) + if self.weights is not None: + dy = self.weights[:,ib]*size*1000 + color_spin = spin_proj_bands[:,n_valence + ib] + 0.5 # I renormalize 0 => down; 1 => up + ax.scatter(x,y,s=abs(dy),c=color_spin,cmap=color_map,edgecolors='none',zorder=2,rasterized=True) kwargs.pop('label',None) + self.set_ax_lim(ax,fermie=fermie,xlim=xlim,ylim=xlim) ax.set_ylabel(ylabel) self.add_kpath_labels(ax) if legend: ax.legend() + def __add__(self,y): """Add the bands of two systems together""" #add some consistency check From 110717f869a68bc26aebdfaea805d934a73de14c Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Thu, 18 Mar 2021 16:11:58 +0100 Subject: [PATCH 229/497] bug related to fermi energy in pwxml --- qepy/pwxml.py | 12 +++++++++--- 1 file changed, 9 insertions(+), 3 deletions(-) diff --git a/qepy/pwxml.py b/qepy/pwxml.py index d847648a..cae4f9b2 100644 --- a/qepy/pwxml.py +++ b/qepy/pwxml.py @@ -179,6 +179,10 @@ def read_datafile_schema(self,filename): """ self.datafile_xml = ET.parse( filename ).getroot() + # occupation type + + self.occ_type = self.datafile_xml.findall("input/bands/occupations")[0].text + #get magnetization state # TO BE DONE!!! self.lsda = False @@ -250,9 +254,11 @@ def read_datafile_schema(self,filename): self.eigen1 = np.array(self.eigen1) #get fermi - # it depends on the occupations???? - #self.fermi = float(self.datafile_xml.find("output/band_structure/highestOccupiedLevel").text) - self.fermi = float(self.datafile_xml.find("output/band_structure/fermi_energy").text) + # it depends on the occupations + if self.occ_type == 'fixed': + self.fermi = float(self.datafile_xml.find("output/band_structure/highestOccupiedLevel").text) + else: + self.fermi = float(self.datafile_xml.find("output/band_structure/fermi_energy").text) #get Bravais lattice self.ibrav = self.datafile_xml.findall("output/atomic_structure")[0].get('bravais_index') From 39b03f0bed855a61b2ea128b71fe3540e56b5474 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Thu, 18 Mar 2021 16:12:56 +0100 Subject: [PATCH 230/497] adding function to allocate transitions Akcv in excitondb --- yambopy/dbs/excitondb.py | 27 ++++++++++++++++++++++++++- 1 file changed, 26 insertions(+), 1 deletion(-) diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index bf669328..f6dd2b09 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -312,7 +312,32 @@ def get_exciton_weights(self,excitons): if abs(sum_weights - 1) > 1e-3: raise ValueError('Excitonic weights does not sum to 1 but to %lf.'%sum_weights) return weights - + + def get_exciton_transitions(self,excitons): + """get weight of state in each band""" + # Double check the part of the array w_k_v_to_c + # We should comment more this part + weights = np.zeros([self.nkpoints,self.mband]) + w_k_v_to_c = np.zeros([self.nkpoints,self.nvbands,self.ncbands]) + v_min = self.unique_vbands[0] + c_min = self.unique_cbands[0] + for exciton in excitons: + #get the eigenstate + eivec = self.eigenvectors[exciton-1] + #add weights + sum_weights = 0 + for t,kcv in enumerate(self.table): + k,c,v = kcv-1 + k,v,c = kcv-1 # bug?? + this_weight = abs2(eivec[t]) + w_k_v_to_c[k,v-v_min,c-c_min] = this_weight # new + weights[k,c] += this_weight + weights[k,v] += this_weight + sum_weights += this_weight + if abs(sum_weights - 1) > 1e-3: raise ValueError('Excitonic weights does not sum to 1 but to %lf.'%sum_weights) + + return weights, w_k_v_to_c + def get_exciton_2D(self,excitons,f=None): """get data of the exciton in 2D""" weights = self.get_exciton_weights(excitons) From 26198b437329433b74b1d7b471e94892e7bca82c Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Mon, 22 Mar 2021 16:31:06 +0100 Subject: [PATCH 231/497] interpolating transitions --- yambopy/dbs/excitondb.py | 78 +++++++++++++++++++++++++++++++++++----- 1 file changed, 70 insertions(+), 8 deletions(-) diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index f6dd2b09..0dff48ac 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -317,7 +317,7 @@ def get_exciton_transitions(self,excitons): """get weight of state in each band""" # Double check the part of the array w_k_v_to_c # We should comment more this part - weights = np.zeros([self.nkpoints,self.mband]) + #weights = np.zeros([self.nkpoints,self.mband]) w_k_v_to_c = np.zeros([self.nkpoints,self.nvbands,self.ncbands]) v_min = self.unique_vbands[0] c_min = self.unique_cbands[0] @@ -325,18 +325,16 @@ def get_exciton_transitions(self,excitons): #get the eigenstate eivec = self.eigenvectors[exciton-1] #add weights - sum_weights = 0 + #sum_weights = 0 for t,kcv in enumerate(self.table): k,c,v = kcv-1 - k,v,c = kcv-1 # bug?? + #k,v,c = kcv-1 # bug?? Double-check this_weight = abs2(eivec[t]) w_k_v_to_c[k,v-v_min,c-c_min] = this_weight # new - weights[k,c] += this_weight - weights[k,v] += this_weight - sum_weights += this_weight - if abs(sum_weights - 1) > 1e-3: raise ValueError('Excitonic weights does not sum to 1 but to %lf.'%sum_weights) + #if abs(sum_weights - 1) > 1e-3: raise ValueError('Excitonic weights does not sum to 1 but to %lf.'%sum_weights) - return weights, w_k_v_to_c + #return weights, w_k_v_to_c + return w_k_v_to_c def get_exciton_2D(self,excitons,f=None): """get data of the exciton in 2D""" @@ -536,6 +534,70 @@ def interpolate(self,energies,path,excitons,lpratio=5,f=None,size=1,verbose=True return exc_bands + def interpolate_transitions(self,energies,path,excitons,lpratio=5,f=None,size=1,verbose=True,**kwargs): + """ Interpolate exciton bandstructure using SKW interpolation from Abipy + """ + from abipy.core.skw import SkwInterpolator + + if verbose: + print("This interpolation is provided by the SKW interpolator implemented in Abipy") + + lattice = self.lattice + cell = (lattice.lat, lattice.red_atomic_positions, lattice.atomic_numbers) + nelect = 0 + # Here there is something strange... + fermie = kwargs.pop('fermie',0) + ## + symrel = [sym for sym,trev in zip(lattice.sym_rec_red,lattice.time_rev_list) if trev==False ] + time_rev = True + + #vmin, vmax = self.unique_vbands[0], self.unique_vbands[1] + #cmin, cmax = self.unique_cbands[0], self.unique_cbands[1] + + transitions = self.get_exciton_transitions(excitons) + transitions = transitions[:,:,:] + + ibz_nkpoints = max(lattice.kpoints_indexes)+1 + kpoints = lattice.red_kpoints + + #map from bz -> ibz: + ibz_transitions = np.zeros([ibz_nkpoints,self.nvbands,self.ncbands]) + ibz_kpoints = np.zeros([ibz_nkpoints,3]) + for idx_bz,idx_ibz in enumerate(lattice.kpoints_indexes): + ibz_transitions[idx_ibz,:,:] = transitions[idx_bz,:,:] + ibz_kpoints[idx_ibz] = lattice.red_kpoints[idx_bz] + + #get eigenvalues along the path + if isinstance(energies,(YamboSaveDB,YamboElectronsDB)): + ibz_energies = energies.eigenvalues[:,self.start_band:self.mband] + elif isinstance(energies,YamboQPDB): + ibz_energies = energies.eigenvalues_qp + else: + raise ValueError("Energies argument must be an instance of YamboSaveDB," + "YamboElectronsDB or YamboQPDB. Got %s"%(type(energies))) + + #interpolate energies + na = np.newaxis + skw = SkwInterpolator(lpratio,ibz_kpoints,ibz_energies[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) + kpoints_path = path.get_klist()[:,:3] + energies = skw.interp_kpts(kpoints_path).eigens + + #interpolate transitions + na = np.newaxis + skw = SkwInterpolator(lpratio,ibz_kpoints,ibz_transitions[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) + kpoints_path = path.get_klist()[:,:3] + exc_transitions = skw.interp_kpts(kpoints_path).eigens + + print(exc_transitions.shape) + exit() + + #create band-structure object + exc_bands = YambopyBandStructure(energies[0],kpoints_path,kpath=path,weights=exc_weights[0],size=size,**kwargs) + exc_bands.set_fermi(self.nvbands) + + return exc_transitions + + def interpolate_spin(self,energies,spin_proj,path,excitons,lpratio=5,f=None,size=1,verbose=True,**kwargs): """ Interpolate exciton bandstructure using SKW interpolation from Abipy """ From 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100644 --- a/yambopy/__init__.py +++ b/yambopy/__init__.py @@ -57,6 +57,7 @@ class yambopyenv(): from yambopy.dbs.excitondb import * from yambopy.dbs.wfdb import * from yambopy.dbs.elphondb import * +from yambopy.dbs.excphondb import * #input/output files from yambopy.io.inputfile import * diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index d69d31c2..4e4f5726 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -98,6 +98,7 @@ def from_db_file(cls,lattice,filename='ndb.BS_diago_Q1',folder='.'): if 'Q-point' in list(database.variables.keys()): # Finite momentum car_qpoint = database.variables['Q-point'][:]/lattice.alat + if Qpt=="1": car_qpoint = np.zeros(3) #energies eig = database.variables['BS_Energies'][:]*ha2ev diff --git a/yambopy/dbs/excphondb.py b/yambopy/dbs/excphondb.py new file mode 100644 index 00000000..8257524f --- /dev/null +++ b/yambopy/dbs/excphondb.py @@ -0,0 +1,203 @@ +# Copyright (c) 2018, Fulvio Paleari, Alejandro Molina-Sánchez, Henrique Miranda +# All rights reserved. +# +# This file is part of the yambopy project +# +from yambopy import * +from netCDF4 import Dataset +from math import sqrt +import numpy as np +from yambopy.tools.string import marquee +import os +import matplotlib.pyplot as plt +from yambopy.units import ha2ev, I +from yambopy.plot.plotting import add_fig_kwargs,BZ_hexagon,shifted_grids_2D + +class YamboExcitonPhononDB(): + """ + Python class to read the exciton-phonon matrix elements from yambo. + + By default it reads the full databases including fragments. + + - Input: YamboLatticeDB object + - Input: paths of ndb.excph* + - Input: if not read_all, read only header + + NB: So far we read G(exc_in_Q=0, exc_out_q, ph_q) + + - Usage and main variables: + + :: yexcph = YamboExcitonPhononDB(ylat,save_excph=path1) + + :: yexcph.car_qpoints #Momenta cc, iq + :: yexcph.red_qpoints #Momenta rlu, iq + :: yexcph.exciton_in #Exciton states in, iexc1 + :: yexcph.exciton_out #Exciton states out (summed in self-energy), iexc2 + :: yexcph.phonon_modes #Phonon modes, il + :: yexcph.excph #Exc-ph matrix elements + :: yexcph.excph_sq #Exc-ph matrix elements squared + + Formats: + - excph[iq][il][iexc1][iexc2] + + Plots provided: + - Call function plot for scatterplot in the q-BZ of any quantity A(q)_{inu,ib1,ib2} + -- if plt_show, show plot at runtime + -- if plt_cbar, add colorbar + + Example, plot of |G(q)_{3,4,4}|: + :: yexcph.plot_excph( np.abs(yexcph.excph[:,3,4,4]) ) + """ + def __init__(self,lattice,save_excph="./",read_all=True): + + # Find databases + if os.path.isfile("%s/ndb.excph_gkkp"%save_excph): filename='%s/ndb.excph_gkkp'%save_excph + else: raise FileNotFoundError("Databases not found.") + self.frag_filename = filename + "_fragment_" + + # Check if databases exist. Exit only if header is missing. + try: database = Dataset(filename) + except: raise FileNotFoundError("error opening %s in YamboElectronPhononDB"%filename) + + try: database_frag = Dataset("%s1"%self.frag_filename) + except FileNotFoundError: print("[WARNING] Database fragment at q=0 not detected") + else: database_frag.close() + + #read dimensions of exciton phonon parameters + self.nexc_i = database.variables['PARS'][2].astype(int) + self.nexc_o = database.variables['PARS'][4].astype(int) + self.nmodes = database.variables['PARS'][5].astype(int) + self.nqpoints = database.variables['PARS'][0].astype(int) + self.type_exc_i = database.variables['L_kind_in'][...].tostring().decode().strip() + self.type_exc_o = database.variables['L_kind_out'][...].tostring().decode().strip() + database.close() + + #Check how many databases are present + self.nfrags = self.nqpoints + for iq in range(self.nqpoints): + if not os.path.isfile("%s%d"%(self.frag_filename,iq+1)): + self.nfrags = iq + break + + # Necessary lattice information + self.alat = lattice.alat + self.rlat = lattice.rlat + + # Keep reading + if read_all: self.read_full_DB() + + def read_full_DB(self): + """ + Read more variables in the ndb.excph_gkkp_fragments* dbs as attributes of this class + """ + + # qpoints + self.read_qpoints() + + # Matrix elements + self.read_excph() + + def read_qpoints(self): + """ + Read q points and return cartesian and reduced coordinates + """ + var_nm = "EXCPH_Q" + + self.qpoints = np.zeros([self.nfrags,3]) + + for iq in range(self.nfrags): + fil = self.frag_filename + "%d"%(iq+1) + database = Dataset(fil) + self.qpoints[iq] = database.variables['%s%d'%(var_nm,iq+1)][:].T + + self.car_qpoints = np.array([ q/self.alat for q in self.qpoints ]) + + def read_excph(self): + """ + Read exciton-phonon matrix elements and their modulus squared + + NB: EXCPH_GKKP_Q is saved by yambo as (2,mode,exc_out,exc_in), but netCDF stores + the *transpose* (exc_in,exc_out,mode,2). + We want to change it to complex (iq,mode,exc_in,exc_out), therefore we need to + *swap* exc_in<->mode and then *swap* exc_in, exc_out. + """ + var_nm = "EXCITON_PH_GKKP_Q" + var_sq_nm = "EXCITON_PH_GKKP_SQUARED_Q" + + # excph[q][mode][iexc1][iexc2] + excph_full = np.zeros([self.nfrags,self.nmodes,self.nexc_i,self.nexc_o],dtype=np.complex64) + excph_sq_full = np.zeros([self.nfrags,self.nmodes,self.nexc_i,self.nexc_o]) + + for iq in range(self.nfrags): + fil = self.frag_filename + "%d"%(iq+1) + database = Dataset(fil) + excph = database.variables['%s%d'%(var_nm,iq+1)][:] + excph_full[iq] = np.swapaxes( np.swapaxes(excph[:,:,:,0] + I*excph[:,:,:,1],-1,0), -1,-2) + + excph_sq = database.variables['%s%d'%(var_sq_nm,iq+1)][:] + excph_sq_full[iq] = np.swapaxes( np.swapaxes(excph_sq[:,:,:],-1,0), -1,-2) + database.close() + + # Check integrity of elph values + if np.isnan(excph_full).any(): print('[WARNING] NaN values detected in elph database.') + + self.excph = excph_full + self.excph_sq = excph_sq_full + + @add_fig_kwargs + def plot_excph(self,data,plt_show=False,plt_cbar=False,**kwargs): + """ + 2D scatterplot in the q-BZ of the quantity A_{iq}(ib2,ib1,inu). + + Any real quantity which is a function of only the q-grid may be supplied. + The indices iq,inu,ib1,ib2 are user-specified. + + - if plt_show plot is shown + - if plt_cbar colorbar is shown + - kwargs example: marker='H', s=300, cmap='viridis', etc. + + NB: So far requires a 2D system. + Can be improved to plot BZ planes at constant k_z for 3D systems. + """ + + qpts = self.car_qpoints + + # Input check + if len(data)!=len(qpts): + raise ValueError('Something wrong in data dimensions (%d data vs %d kpts)'%(len(data),len(kpts))) + + # Global plot stuff + self.fig, self.ax = plt.subplots(1, 1) + self.ax.add_patch(BZ_hexagon(self.rlat)) + + if plt_cbar: + if 'cmap' in kwargs.keys(): color_map = plt.get_cmap(kwargs['cmap']) + else: color_map = plt.get_cmap('viridis') + lim = 1.05*np.linalg.norm(self.rlat[0]) + self.ax.set_xlim(-lim,lim) + self.ax.set_ylim(-lim,lim) + + # Reproduce plot also in adjacent BZs + BZs = shifted_grids_2D(qpts,self.rlat) + for qpts_s in BZs: plot=self.ax.scatter(qpts_s[:,0],qpts_s[:,1],c=data,**kwargs) + + if plt_cbar: self.fig.colorbar(plot) + + plt.gca().set_aspect('equal') + + if plt_show: plt.show() + else: print("Plot ready.\nYou can customise adding savefig, title, labels, text, show, etc...") + + def __str__(self,verbose=False): + + lines = []; app = lines.append + app(marquee(self.__class__.__name__)) + + app('nqpoints: %d'%self.nqpoints) + app('nmodes: %d'%self.nmodes) + app('nexcitons in (%s): %d'%(self.type_exc_i,self.nexc_i)) + app('nexcitons out (%s): %d'%(self.type_exc_o,self.nexc_o)) + if self.nfrags == self.nqpoints: app('fragments: %d'%self.nfrags) + else: app('fragments: %d [WARNING] nfrags < nqpoints'%self.nfrags) + + return "\n".join(lines) \ No newline at end of file From dd19e7a736cc860b80940b214cb058dbccc9d080 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Thu, 14 Apr 2022 19:31:40 +0200 Subject: [PATCH 320/497] Added YamboBZgrids class to read ndb.kindx (i.e., qindx_XBSC) --- yambopy/__init__.py | 1 + yambopy/dbs/kqgridsdb.py | 69 ++++++++++++++++++++++++++++++++++++++++ 2 files changed, 70 insertions(+) create mode 100644 yambopy/dbs/kqgridsdb.py diff --git a/yambopy/__init__.py b/yambopy/__init__.py index 8deccb18..2d51e306 100644 --- a/yambopy/__init__.py +++ b/yambopy/__init__.py @@ -58,6 +58,7 @@ class yambopyenv(): from yambopy.dbs.wfdb import * from yambopy.dbs.elphondb import * from yambopy.dbs.excphondb import * +from yambopy.dbs.kqgridsdb import * #input/output files from yambopy.io.inputfile import * diff --git a/yambopy/dbs/kqgridsdb.py b/yambopy/dbs/kqgridsdb.py new file mode 100644 index 00000000..004075b6 --- /dev/null +++ b/yambopy/dbs/kqgridsdb.py @@ -0,0 +1,69 @@ +# Copyright (c) 2022 +# All rights reserved. +# +# This file is part of the yambopy project +# +import os +import numpy as np +from netCDF4 import Dataset +from yambopy.tools.string import marquee + +class YamboBZgridsDB(object): + """ + This class reads the database ndb.kindx. + It is mainly used to maintain consistency in the indices of the k/q-point + expansions from IBZ to full BZ between yambo and yambopy. + + Actual kpoint coordinates are found as in YamboLatticeDB attributes. + Actual qpoint coordinates are found as YamboEm1sDB, YamboElphonDB, YamboExcitonDB, YamboExcitonPhononDB attributes. + + For reference check src/bz_ops/bz_samp_indexes.F in the yambo source. + + ! ikbz=(ik,is) --<--:--<-- okbz=(ok,os) = (IK-Q) + ! : + ! /:\ iqbz=(iq,is) + ! : + ! + ! iq_is = ik_is-ok_os-Go + ! + ! qindx_X(iq,ikbz,1)=okbz + ! qindx_X(iq,ikbz,2)=iGo + ! + ! qindx_B(okbz,ikbz,1)=iqbz + ! qindx_B(okbz,ikbz,2)=iGo + ! + ! qindx_S(ik,iqbz,1)=okbz + ! qindx_S(ik,iqbz,2)=iGo + ! + ! qindx_C(ikbz,iqbz,1)=okbz + ! qindx_C(ikbz,iqbz,2)=iGo + """ + def __init__(self,filename): + + if not os.path.isfile(filename): + raise FileNotFoundError("error opening %s in YamboKptsDB"%filename) + + with Dataset(filename) as database: + + self.grid_types = database.variables['CH_GRIDS'][0].tobytes().decode('utf-8').strip() + + if 'X' in self.grid_types: self.qindx_X = database.variables['Qindx'][:].T + if 'B' in self.grid_types: self.qindx_B = database.variables['Bindx'][:].T + if 'S' in self.grid_types: self.qindx_S = database.variables['Sindx'][:].T + if 'C' in self.grid_types: self.qindx_C = database.variables['Cindx'][:].T + + def get_string(self,mark="="): + lines = []; app = lines.append + app( marquee(self.__class__.__name__,mark=mark) ) + app( "Tables: %s"%self.grid_types) + if 'S' in self.grid_types: + app( "number of kpoints (IBZ): %s"%self.qindx_S.shape[0]) + if 'X' in self.grid_types: + app( "number of kpoints (BZ): %s"%self.qindx_X.shape[1]) + app( "number of qpoints (IBZ): %s"%self.qindx_X.shape[0]) + if 'S' in self.grid_types: + app( "number of qpoints (BZ): %s"%self.qindx_S.shape[1]) + return '\n'.join(lines) + + def __str__(self): + return self.get_string() From abff1bdb8ff0729062d755c802038fd95fd8d699 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Wed, 20 Apr 2022 09:44:00 +0200 Subject: [PATCH 321/497] Corrected small bug in function energy_gaps of YamboElectronsDB --- yambopy/dbs/electronsdb.py | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/yambopy/dbs/electronsdb.py b/yambopy/dbs/electronsdb.py index 70a9f292..45d69d57 100644 --- a/yambopy/dbs/electronsdb.py +++ b/yambopy/dbs/electronsdb.py @@ -262,12 +262,16 @@ def setFermiFixed(self,broad=1e-5): def energy_gaps(self,GWshift=0.): """ - Calculate the enegy of the gap (by Fulvio Paleari) + Calculate the enegy of the gap and apply custom rigid shift """ eiv = self.eigenvalues nv = self.nbandsv nc = self.nbandsc + # First apply shift if there is one + eiv[:,nv:]+=GWshift + + # Then compute gaps homo = np.max(eiv[:,nv-1]) lumo = np.min(eiv[:,nv]) Egap = lumo-homo @@ -275,7 +279,6 @@ def energy_gaps(self,GWshift=0.): if k[nv-1]==homo: lumo_dir=k[nv] Edir = lumo_dir-homo - eiv[:,nv:]+=GWshift print('DFT Energy gap: %s eV'%Egap) print('DFT Direct gap: %s eV'%Edir) From a93a3605634d52c9fa42972797cd2d17998293cc Mon Sep 17 00:00:00 2001 From: Miki Bonacci Date: Wed, 20 Apr 2022 18:44:01 +0200 Subject: [PATCH 322/497] bf --- dist/yambopy-1-py3.8.egg | Bin 431293 -> 523675 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/dist/yambopy-1-py3.8.egg b/dist/yambopy-1-py3.8.egg index 0e4b48c7b946e9bd2968b19513640e5fadfdbfc3..8eb0f982d08bbd133a47435f19542cf723008cd6 100644 GIT binary patch delta 409225 zcmZ^~bBrcY*Y16{ZQHhO+qP}>jcHHYwryL}obH})o}4e|Ip+N*06+sI!qU`(Arm+;KmdTce*@*;Qwb?41{p<3B_?IL z|8=90G@}SAf*f}DgdVUQMq%3hiwY(N*FuNFmYY)!td4DI>J$2Ei7%GgJGc71T5X36 zmU}E{gN|p;)Q$V@MLjse)p~xq)Ny%FOG%-a)A{@dg>sd_Q-=AyHSqXv#{YppeL_i znq4mpX46)}hyYviYXX$QR&Yb+PGMScn zz~(Ek%$s`DDV&xgLVXiI&q`NH(ZTKKLTN01OT*g_#i=#jkkbv9sKI?-ZSl= 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z`NKVjd~xDE_**=1o6F}90kM|2RR6k7lg$;fj;nvop=fSFb_-=5b{r{Ln*?C(9lBM!xbq8Ke@iJJ^(b( z57OdsWf|W*#3v^nDGR)*aYhtCn?SlaPTI5b5c=@(e@U0StMVxVFb7!PC?JZ9nl-sC|K z&Ge)^$u_WFBlf?O;D8(+ysCzG3S&J&=r|$Vfc*-+GCLGn5tWvjyA)ifXpS{Et_L553!zXU)YxBIqmI3*pT|I737%(I2kz(V7d>fi3U zi9+KK>Yb$^w9dPeDCCTg%hnbUKI|v%SZh{oaxVyd--D4<FiMl!|bC42j-MOI6NENt=ZVbTs+)&W5O!t_&0be8{FmDKI#aLf8)UTMA2jr4+_Yc z1L|?R-2eTrPx$!#$0x4AVDOK2@ZbR)urYiH|Fa5eLAR6RL$EL@#0l?%cFZu)XPi|6 z>V2RdpX48`5KP7gffMP#y)=wYFb9fx<^Y|1Wy4&fg9~#&K1EwM<_&ldfzBucUjwxM zDRrm*fJbNA_Jj@;u?MG+6Bc*PGj%R>}Q2#>!`~|*x7Ea4O z%G|Tvtn0!6u?6aJoeUa4@ahFH>XqDoM!k#XByI%3hGr1+|1gErDI6yBTDlw5-3@JCk{4kz_ZS%m*F7%yt%-mrfFMz+@1SxU+=o+O3^q-7`{#AYh2ucZD z?znpMK?==-6fmIy{d285K+J&va(u5aaq*DjSRU{Iw4S-Z4@#>*+|z*QaUaSxKZMHX NL)_3i3*g^~{{z^26SM#T diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index 7475fc88..2e71e499 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -121,7 +121,7 @@ def transitions_v_to_c(self): #add elements to dictionary kidx = set() for eh,kvc in enumerate(self.table-1): - k,v,c = kvc + k,v,c = kvc[0:3] kidx.add(k) transitions_v_to_c[(v,c)].append((k,eh)) self.nkpoints = len(kidx) @@ -304,7 +304,7 @@ def get_exciton_weights(self,excitons): #add weights sum_weights = 0 for t,kcv in enumerate(self.table): - k,c,v = kcv-1 + k,c,v = kcv[0:3]-1 this_weight = abs2(eivec[t]) weights[k,c] += this_weight weights[k,v] += this_weight From 0610d3332b75404437875b29581f8846fcda75f9 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Tue, 26 Apr 2022 10:27:03 +0200 Subject: [PATCH 326/497] expansion of gkkp using qindx_C --- command_line/gkkp.py | 1 + 1 file changed, 1 insertion(+) diff --git a/command_line/gkkp.py b/command_line/gkkp.py index 87ac532a..395725f0 100644 --- a/command_line/gkkp.py +++ b/command_line/gkkp.py @@ -84,6 +84,7 @@ def dbs_are_not_there(): y1 = YamboIn.from_runlevel('-i -V RL',executable=yambo_ph,filename=filnm1,folder=database) y1.arguments.append('BSEscatt') + y1['K_grids'] = "BSC" y1.write('%s/%s'%(database,filnm1)) yamboph_run = scheduler() if not os.path.islink('%s/elph_dir'%database): yamboph_run.add_command('cd %s ; ln -s %s . ; cd -'%(database,elph_save)) From 3c72a4c3e78e00b9b2c96426fff411a989d97534 Mon Sep 17 00:00:00 2001 From: Miki Bonacci Date: Sun, 8 May 2022 20:36:43 +0200 Subject: [PATCH 327/497] =?UTF-8?q?try=20except=20for=20finite=20q=20in=20?= =?UTF-8?q?get=5Fchi...=20temporary=C3=B8?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- dist/yambopy-1-py3.8.egg | Bin 433254 -> 523675 bytes yambopy/dbs/excitondb.py | 10 ++++++++-- 2 files changed, 8 insertions(+), 2 deletions(-) diff --git a/dist/yambopy-1-py3.8.egg b/dist/yambopy-1-py3.8.egg index 25eac18ca9750a347e77642600d9a462299e17d5..90f7f461c0ad8f29dd7545e37a5ac6a84002dcb3 100644 GIT binary patch delta 407030 zcmZ6yV~{0Gur0dVwr$(CjcMDqz1y~JbK29kZQC}dyXSo;;zithPes(fiu$plGFRnV znWuknbN&+HDa(O@qXPf{Xn=53rCJbVJSPSS08sbeM#%s%heQXeC(bB>iXeyHJ)!$A 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self.Qpt=='1': q0norm = 2*np.pi*np.linalg.norm(self.car_qpoint) - if self.q_cutoff is not None: q0norm = self.q_cutoff + try: + if not self.Qpt=='1': q0norm = 2*np.pi*np.linalg.norm(self.car_qpoint) + except: + q0norm=1 + try: + if self.q_cutoff is not None: q0norm = self.q_cutoff + except: + q0norm=1 d3k_factor = self.lattice.rlat_vol/self.lattice.nkpoints cofactor = ha2ev*spin_degen/(2*np.pi)**3 * d3k_factor * (4*np.pi) / q0norm**2 From 154912014c858b6b51f8bbf8d94d0c1e71397706 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Mon, 16 May 2022 14:51:34 +0200 Subject: [PATCH 328/497] spin polarization in exciton band structure --- yambopy/dbs/excitondb.py | 292 ++++++++++++++++++++++++++++++++++++--- 1 file changed, 275 insertions(+), 17 deletions(-) diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index 4e4f5726..d948220a 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -1,16 +1,13 @@ -# Copyrigh (c) 2018, Henrique Miranda -# All rights reserved. -# -# Thi file is part of the yambopy project -# -import os -from itertools import product -from yambopy import * -from cmath import polar + from yambopy.units import * from yambopy.plot.plotting import add_fig_kwargs,BZ_hexagon +from yambopy.plot.bandstructure import * from yambopy.lattice import replicate_red_kmesh, calculate_distances, get_path from yambopy.tools.funcs import gaussian, lorentzian +from yambopy.dbs.savedb import * +from yambopy.dbs.latticedb import * +from yambopy.dbs.electronsdb import * + class ExcitonList(): """ @@ -54,7 +51,7 @@ class YamboExcitonDB(YamboSaveDB): Exciton eigenvectors are arranged as eigenvectors[i_exc, i_kvc] Transitions are unpacked in table[ i_k, i_v, i_c, i_s_c, i_s_v ] (last two are spin indices) """ - def __init__(self,lattice,Qpt,eigenvalues,l_residual,r_residual,car_qpoint=None,q_cutoff=None,table=None,eigenvectors=None): + def __init__(self,lattice,Qpt,eigenvalues,l_residual,r_residual,spin_pol='no',car_qpoint=None,q_cutoff=None,table=None,eigenvectors=None): if not isinstance(lattice,YamboLatticeDB): raise ValueError('Invalid type for lattice argument. It must be YamboLatticeDB') @@ -68,7 +65,7 @@ def __init__(self,lattice,Qpt,eigenvalues,l_residual,r_residual,car_qpoint=None, self.q_cutoff = q_cutoff self.table = table self.eigenvectors = eigenvectors - #self.spin_pol = spin_pol + self.spin_pol = spin_pol @classmethod def from_db_file(cls,lattice,filename='ndb.BS_diago_Q1',folder='.'): @@ -115,7 +112,9 @@ def from_db_file(cls,lattice,filename='ndb.BS_diago_Q1',folder='.'): table = table eigenvectors = eigenvectors - + spin_vars = [int(database.variables['SPIN_VARS'][:][0]), int(database.variables['SPIN_VARS'][:][1])] + if spin_vars[0] == 2 and spin_vars[1] == 1: + spin_pol = 'pol' # Check if Coulomb cutoff is present path_cutoff = os.path.join(path_filename.split('ndb',1)[0],'ndb.cutoff') q_cutoff = None @@ -125,7 +124,7 @@ def from_db_file(cls,lattice,filename='ndb.BS_diago_Q1',folder='.'): bare_qpg = bare_qpg[:,:,0]+bare_qpg[:,:,1]*I q_cutoff = np.abs(bare_qpg[0,int(Qpt)-1]) - return cls(lattice,Qpt,eigenvalues,l_residual,r_residual,q_cutoff=q_cutoff,car_qpoint=car_qpoint,table=table,eigenvectors=eigenvectors) + return cls(lattice,Qpt,eigenvalues,l_residual,r_residual,spin_pol,q_cutoff=q_cutoff,car_qpoint=car_qpoint,table=table,eigenvectors=eigenvectors) @property def unique_vbands(self): @@ -267,6 +266,7 @@ def exciton_bs(self,energies,path,excitons=(0,),debug=False): energies -> can be an instance of YamboSaveDB or YamboQBDB path -> path in reduced coordinates in which to plot the band structure exciton -> exciton index to plot + spin -> ?? """ if self.eigenvectors is None: raise ValueError('This database does not contain Excitonic states,' @@ -319,6 +319,73 @@ def exciton_bs(self,energies,path,excitons=(0,),debug=False): return np.array(band_kpoints), energies, weights + def exciton_bs_spin_pol(self,energies,path,excitons=(0,),debug=False): + """ + Calculate exciton band-structure + This function should contains the case of non-polarized calculations. + Now is a first version + + Arguments: + energies -> can be an instance of YamboSaveDB or YamboQBDB + path -> path in reduced coordinates in which to plot the band structure + exciton -> exciton index to plot + spin -> ?? + """ + if self.eigenvectors is None: + raise ValueError('This database does not contain Excitonic states,' + 'please re-run the yambo BSE calculation with the WRbsWF option in the input file.') + if isinstance(excitons, int): + excitons = (excitons,) + #get full kmesh + kpoints = self.lattice.red_kpoints + path = np.array(path) + + rep = list(range(-1,2)) + kpoints_rep, kpoints_idx_rep = replicate_red_kmesh(kpoints,repx=rep,repy=rep,repz=rep) + band_indexes = get_path(kpoints_rep,path) + band_kpoints = kpoints_rep[band_indexes] + band_indexes = kpoints_idx_rep[band_indexes] + + if debug: + for i,k in zip(band_indexes,band_kpoints): + x,y,z = k + plt.text(x,y,i) + plt.scatter(kpoints_rep[:,0],kpoints_rep[:,1]) + plt.plot(path[:,0],path[:,1],c='r') + plt.scatter(band_kpoints[:,0],band_kpoints[:,1]) + plt.show() + exit() + + #get eigenvalues along the path + if isinstance(energies,(YamboSaveDB,YamboElectronsDB)): + #expand eigenvalues to the full brillouin zone + energies_up = energies.eigenvalues[0,self.lattice.kpoints_indexes] + energies_dw = energies.eigenvalues[1,self.lattice.kpoints_indexes] + + elif isinstance(energies,YamboQPDB): + #expand the quasiparticle energies to the bull brillouin zone + # To-do + pad_energies = energies.eigenvalues_qp[self.lattice.kpoints_indexes] + min_band = energies.min_band + nkpoints, nbands = pad_energies.shape + energies = np.zeros([nkpoints,energies.max_band]) + energies[:,min_band-1:] = pad_energies + else: + raise ValueError("Energies argument must be an instance of YamboSaveDB," + "YamboElectronsDB or YamboQPDB. Got %s"%(type(energies))) + + energies_up, energies_dw = energies_up[band_indexes],energies_dw[band_indexes] + + weights_up, weights_dw = self.get_exciton_weights_spin_pol(excitons) + weights_up, weights_dw = weights_up[band_indexes], weights_dw[band_indexes] + + #make top valence band to be zero + fermi_level = max([ max(energies_up[:,max(self.unique_vbands)]), max(energies_dw[:,max(self.unique_vbands)] ) ]) + energies_up -= fermi_level + energies_dw -= fermi_level + + return np.array(band_kpoints), energies_up, energies_dw, weights_up, weights_dw + def magnon_bs(self,energies,path,excitons=(0,),debug=False): """ Calculate exciton band-structure @@ -710,6 +777,51 @@ def get_exciton_weights(self,excitons): if abs(sum_weights - 1) > 1e-3: raise ValueError('Excitonic weights does not sum to 1 but to %lf.'%sum_weights) return weights + + def get_exciton_weights_spin_pol(self,excitons): + + """get weight of state in each band for spin-polarized case""" + table_up, table_dw = [] , [] + for t,kcv in enumerate(self.table): + k,c,v,c_s,v_s = kcv-1 # We substract 1 to be consistent with python numbering of arrays + if c_s == 0 and v_s == 0: + table_up.append(np.array(kcv[0:3])) + if c_s == 1 and v_s == 1: + table_dw.append(np.array(kcv[0:3])) + + table_up=np.array(table_up) + table_dw=np.array(table_dw) + + self.unique_vbands_up = np.unique(table_up[:,1]-1) + self.unique_cbands_up = np.unique(table_up[:,2]-1) + self.unique_vbands_dw = np.unique(table_dw[:,1]-1) + self.unique_cbands_dw = np.unique(table_dw[:,2]-1) + self.mband_up = max(self.unique_cbands_up) + 1 + self.mband_dw = max(self.unique_cbands_dw) + 1 + self.start_band_up = min(self.unique_vbands_up) + self.start_band_dw = min(self.unique_vbands_dw) + + weights_up = np.zeros([self.nkpoints,self.mband_up]) + weights_dw = np.zeros([self.nkpoints,self.mband_dw]) + + for exciton in excitons: + #get the eigenstate + eivec = self.eigenvectors[exciton-1] + #add weights + sum_weights = 0 + for t,kcv in enumerate(self.table): + k,c,v,c_s,v_s = kcv-1 # We substract 1 to be consistent with python numbering of arrays + this_weight = abs2(eivec[t]) + if c_s == 0 and v_s == 0: + weights_up[k,c] += this_weight + weights_up[k,v] += this_weight + elif c_s == 1 and v_s == 1: + weights_dw[k,c] += this_weight + weights_dw[k,v] += this_weight + sum_weights += this_weight + if abs(sum_weights - 1) > 1e-3: raise ValueError('Excitonic weights does not sum to 1 but to %lf.'%sum_weights) + + return weights_up, weights_dw def get_exciton_total_weights(self,excitons): """get weight of state in each band""" @@ -860,10 +972,13 @@ def get_exciton_bs(self,energies_db,path,excitons,size=1,space='bands',f=None,de raise ValueError('Path argument must be a instance of Path. Got %s instead'%type(path)) if space == 'bands': - bands_kpoints, energies, weights = self.exciton_bs(energies_db, path.kpoints, excitons, debug) - nkpoints = len(bands_kpoints) - plot_energies = energies[:,self.start_band:self.mband] - plot_weights = weights[:,self.start_band:self.mband] + if self.spin_pol=='no': + bands_kpoints, energies, weights = self.exciton_bs(energies_db, path.kpoints, excitons, debug) + nkpoints = len(bands_kpoints) + plot_energies = energies[:,self.start_band:self.mband] + plot_weights = weights[:,self.start_band:self.mband] + # elif spin_pol=='pol': + else: raise NotImplementedError('TODO') eh_size = len(self.unique_vbands)*len(self.unique_cbands) @@ -879,6 +994,62 @@ def get_exciton_bs(self,energies_db,path,excitons,size=1,space='bands',f=None,de ybs = YambopyBandStructure(plot_energies, bands_kpoints, weights=plot_weights, kpath=path, size=size) return ybs + def get_exciton_bs_spin_pol(self,energies_db,path,excitons,size_up=1,size_dw=1,space='bands',f=None,debug=False): + """ + Get a YambopyBandstructure object with the exciton band-structure SPIN POLARIZED + + Arguments: + ax -> axis extance of matplotlib to add the plot to + lattice -> Lattice database + energies_db -> Energies database, can be either a SaveDB or QPDB + path -> Path in the brillouin zone + """ + from qepy.lattice import Path + if not isinstance(path,Path): + raise ValueError('Path argument must be a instance of Path. Got %s instead'%type(path)) + + if space == 'bands': + if self.spin_pol=='pol': + bands_kpoints, energies_up, energies_dw, weights_up, weights_dw = self.exciton_bs_spin_pol(energies_db, path.kpoints, excitons, debug) + nkpoints = len(bands_kpoints) + plot_energies_up = energies_up[:,self.start_band:self.mband] + plot_energies_dw = energies_dw[:,self.start_band:self.mband] + plot_weights_up = weights_up[:,self.start_band:self.mband] + plot_weights_dw = weights_dw[:,self.start_band:self.mband] + # elif spin_pol=='pol': + + else: + raise NotImplementedError('TODO') + eh_size = len(self.unique_vbands)*len(self.unique_cbands) + nkpoints = len(bands_kpoints) + plot_energies = np.zeros([nkpoints,eh_size]) + plot_weights = np.zeros([nkpoints,eh_size]) + for eh,(v,c) in enumerate(product(self.unique_vbands,self.unique_cbands)): + plot_energies[:,eh] = energies[:,c]-energies[:,v] + plot_weights[:,eh] = weights[:,c] + + + if f: plot_weights_up, plot_weights_dw = f(plot_weights_up), f(plot_weights_dw) + size_up *= 1.0/np.max(plot_weights_up) + size_dw *= 1.0/np.max(plot_weights_dw) + ybs_up = YambopyBandStructure(plot_energies_up, bands_kpoints, weights=plot_weights_up, kpath=path, size=size_up) + ybs_dw = YambopyBandStructure(plot_energies_dw, bands_kpoints, weights=plot_weights_dw, kpath=path, size=size_dw) + + #from numpy import arange + #x = arange(nkpoints) + #import matplotlib.pyplot as plt + #for ib1 in range(17): + # plt.plot(x,plot_energies_up[:,ib1],'r--') + # plt.scatter(x,plot_energies_up[:,ib1],s=plot_weights_up[:,ib1]*size_up*1000,c='red') + #for ib1 in range(17): + # plt.plot(x,plot_energies_dw[:,ib1],'b--') + # plt.scatter(x,plot_energies_dw[:,ib1],s=plot_weights_dw[:,ib1]*size_dw*1000,c='blue') + #plt.show() + #exit() + + return ybs_up, ybs_dw + + def get_magnon_bs(self,energies_db,path,excitons,size=1,space='bands',f=None,debug=False): """ Get a YambopyBandstructure object with the exciton band-structure @@ -997,6 +1168,93 @@ def interpolate(self,energies,path,excitons,lpratio=5,f=None,size=1,verbose=True return exc_bands + def interpolate_spin_pol(self,energies,path,excitons,lpratio=5,f=None,size_up=1,size_dw=1,verbose=True,**kwargs): + """ Interpolate exciton bandstructure using SKW interpolation from + Abipy and SPIN-POLARIZED CALCULATIONS + """ + from abipy.core.skw import SkwInterpolator + + if verbose: + print("This interpolation is provided by the SKW interpolator implemented in Abipy") + + lattice = self.lattice + cell = (lattice.lat, lattice.red_atomic_positions, lattice.atomic_numbers) + nelect = 0 + # Here there is something strange... + + fermie = kwargs.pop('fermie',0) + ## + symrel = [sym for sym,trev in zip(lattice.sym_rec_red,lattice.time_rev_list) if trev==False ] + time_rev = True + + weights_up, weights_dw = self.get_exciton_weights_spin_pol(excitons) + + weights_up = weights_up[:,self.start_band_up:self.mband_up] + weights_dw = weights_dw[:,self.start_band_dw:self.mband_dw] + + #print('self.start_band') + #print(self.start_band_up) + #print(self.start_band_dw) + #print('self.mband') + #print(self.mband_up) + #print(self.mband_dw) + + if f: weights_up, weights_dw = f(weights_up), f(weights_dw) + size_up *= 1.0/np.max(weights_up) + size_dw *= 1.0/np.max(weights_dw) + ibz_nkpoints = max(lattice.kpoints_indexes)+1 + kpoints = lattice.red_kpoints + + #map from bz -> ibz: + # bug here? it is self.mband, but why? + ibz_weights_up = np.zeros([ibz_nkpoints,self.mband_up-self.start_band_up]) + ibz_weights_dw = np.zeros([ibz_nkpoints,self.mband_dw-self.start_band_dw]) + #print('ibz_weights.shape') + ##print(ibz_weights_up.shape) + #print(self.nbands) + #print(self.mband) + #exit() + ibz_kpoints = np.zeros([ibz_nkpoints,3]) + for idx_bz,idx_ibz in enumerate(lattice.kpoints_indexes): + ibz_weights_up[idx_ibz,:], ibz_weights_dw[idx_ibz,:]= weights_up[idx_bz,:], weights_dw[idx_bz,:] + ibz_kpoints[idx_ibz] = lattice.red_kpoints[idx_bz] + + #get eigenvalues along the path + if isinstance(energies,(YamboSaveDB,YamboElectronsDB)): + ibz_energies_up = energies.eigenvalues[0,:,self.start_band:self.mband] # spin-up channel + ibz_energies_dw = energies.eigenvalues[1,:,self.start_band:self.mband] # spin-dw channel + elif isinstance(energies,YamboQPDB): + ibz_energies = energies.eigenvalues_qp # to be done for spin-UP channel + else: + raise ValueError("Energies argument must be an instance of YamboSaveDB," + "YamboElectronsDB or YamboQPDB. Got %s"%(type(energies))) + + #interpolate energies + na = np.newaxis + skw_up = SkwInterpolator(lpratio,ibz_kpoints,ibz_energies_up[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) + skw_dw = SkwInterpolator(lpratio,ibz_kpoints,ibz_energies_dw[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) + kpoints_path = path.get_klist()[:,:3] + energies_up = skw_up.interp_kpts(kpoints_path).eigens + energies_dw = skw_dw.interp_kpts(kpoints_path).eigens + + #interpolate weights + na = np.newaxis + skw_up = SkwInterpolator(lpratio,ibz_kpoints,ibz_weights_up[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) + skw_dw = SkwInterpolator(lpratio,ibz_kpoints,ibz_weights_dw[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) + kpoints_path = path.get_klist()[:,:3] + exc_weights_up = skw_up.interp_kpts(kpoints_path).eigens + exc_weights_dw = skw_dw.interp_kpts(kpoints_path).eigens + + #create band-structure object + exc_bands_up = YambopyBandStructure(energies_up[0],kpoints_path,kpath=path,weights=exc_weights_up[0],size=size_up,**kwargs) + exc_bands_dw = YambopyBandStructure(energies_dw[0],kpoints_path,kpath=path,weights=exc_weights_dw[0],size=size_dw,**kwargs) + self.nvbands_up = len(self.unique_vbands_up) + self.nvbands_dw = len(self.unique_vbands_dw) + exc_bands_up.set_fermi(self.nvbands_up) + exc_bands_dw.set_fermi(self.nvbands_dw) + + return exc_bands_up, exc_bands_dw + def interpolate_transitions(self,energies,path,excitons,lpratio=5,f=None,size=1,verbose=True,**kwargs): """ Interpolate exciton bandstructure using SKW interpolation from Abipy """ From becf07411dbf53c922dec0af6c56771dabcc3e3d Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Mon, 16 May 2022 15:04:28 +0200 Subject: [PATCH 329/497] fixed bug introduced before --- yambopy/dbs/excitondb.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index d948220a..eb4f1540 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -115,6 +115,8 @@ def from_db_file(cls,lattice,filename='ndb.BS_diago_Q1',folder='.'): spin_vars = [int(database.variables['SPIN_VARS'][:][0]), int(database.variables['SPIN_VARS'][:][1])] if spin_vars[0] == 2 and spin_vars[1] == 1: spin_pol = 'pol' + else: + spin_pol = 'no' # Check if Coulomb cutoff is present path_cutoff = os.path.join(path_filename.split('ndb',1)[0],'ndb.cutoff') q_cutoff = None From d69a391095ca44f22c3b12f3210f3c99d8591069 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Thu, 26 May 2022 14:49:51 +0200 Subject: [PATCH 330/497] Added symmetry reading and kpoints and eigenvalue expansion in pwxml --- qepy/pwxml.py | 103 ++++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 103 insertions(+) diff --git a/qepy/pwxml.py b/qepy/pwxml.py index 3f8d57b8..398bac44 100644 --- a/qepy/pwxml.py +++ b/qepy/pwxml.py @@ -509,4 +509,107 @@ def spin_projection(self,spin_dir=3,folder='.',prefix='bands'): ib1, ib2, ib3 = int(ib*10), int((ib+1)*10), int(ik*(nband/10+1)+2+ib) self.spin_3[ik,ib1:ib2] = list( map(float,data_spin_3[ib3].split())) + def read_symmetries(self): + """ + Read symmetry operations from data-file-schema.xml + + NB: Most likely not working with symmorphic symmetries + """ + #nsym + nrot = int(self.datafile_xml.findall("output/symmetries/nrot")[0].text.strip()) + self.nsym = int(self.datafile_xml.findall("output/symmetries/nsym")[0].text.strip()) + + # data + sym_red = np.zeros((self.nsym,3,3)) + symmetries = self.datafile_xml.findall("output/symmetries/symmetry/rotation") + sym_info = self.datafile_xml.findall("output/symmetries/symmetry/info") + + #read (non-symmorphic) symmetris + i_s=0 + for i in range(nrot): + if 'not found' in sym_info[i].attrib['class']: continue + sym = np.array( [float(x) for x in symmetries[i].text.strip().split()] ).reshape(3,3) + sym_red[i] = sym.T # symmetries are saved as the transposed in the .xml + i_s+=1 + if i_s!=self.nsym: raise ValueError("Expected {} symmetries, but {} found.".format(self.nsym,i_s)) + self.sym_red = sym_red.astype(int) + + self.sym_car = self.sym_red_car() + + def sym_red_car(self): + """ + Transform symmetry ops. in Cartesian coordinates + """ + lat = np.array(self.cell) + sym_car = np.zeros([self.nsym,3,3],dtype=float) + for n,s in enumerate(self.sym_red): + sym_car[n] = np.dot( np.linalg.inv(lat), np.dot(s, lat ) ).T + return sym_car + + def expand_kpoints_xml(self,atol=1e-6,expand_eigen=True,verbose=0): + """ + Take a list of kpoints and symmetry operations and return the full brillouin zone + with the corresponding index in the irreducible brillouin zone + Expand also eigenvalues by default + """ + alat = np.array(self.acell) + kpts_ibz = np.array([k/alat for k in self.kpoints]) + kpts_ibz = np.array(self.kpoints) + eigen_ibz = np.array(self.eigen1) + rlat = np.array([RL/alat for RL in self.rcell]) + rlat = np.array(self.rcell) + + self.read_symmetries() + + #check if the kpoints were already exapnded + kpoints_indices = [] + kpoints_full = [] + symmetry_indices = [] + + #kpoints in the full brillouin zone organized per index + kpoints_full_i = {} + + #expand using symmetries + for nk,k in enumerate(kpts_ibz): + #if the index in not in the dicitonary add a list + if nk not in kpoints_full_i: + kpoints_full_i[nk] = [] + + for ns,sym in enumerate(self.sym_car): + + new_k = np.dot(sym,k) + + #check if the point is inside the bounds + k_red = car_red([new_k],rlat)[0] + k_bz = (k_red+atol)%1 + + #if the vector is not in the list of this index add it + if not vec_in_list(k_bz,kpoints_full_i[nk]): + kpoints_full_i[nk].append(k_bz) + kpoints_full.append(new_k) + kpoints_indices.append(nk) + symmetry_indices.append(ns) + continue + + #calculate the weights of each of the kpoints in the irreducible brillouin zone + nkpoints_full = len(kpoints_full) + weights = np.zeros([nkpoints_full]) + for nk in kpoints_full_i: + weights[nk] = float(len(kpoints_full_i[nk]))/nkpoints_full + + if verbose: print("%d kpoints expanded to %d"%(self.nkpoints,len(kpoints_full))) + + #set the variables + self.weights_ibz = np.array(weights) + self.kpoints_indices = np.array(kpoints_indices) + self.symmetry_indices = np.array(symmetry_indices) + self.nkbz = nkpoints_full + #cartesian coordinates of QE + self.kpoints_bz = np.array(kpoints_full) + + if expand_eigen: + + self.eigen_bz = np.zeros((self.nkbz,self.nbands)) + for ik in range(self.nkbz): self.eigen_bz[ik,:] = eigen_ibz[self.kpoints_indices[ik],:] + if verbose: print("Eigenvalues also expanded.") From 81c1c4ed7440a7a2cebd91188de08bbf6b6b4aa5 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Thu, 26 May 2022 14:51:01 +0200 Subject: [PATCH 331/497] Added kpt and energies BZ-expansion in qepy/pwxml --- qepy/pwxml.py | 104 +++++++++++++++++++++++++++++++++++++++++++++++++- 1 file changed, 103 insertions(+), 1 deletion(-) diff --git a/qepy/pwxml.py b/qepy/pwxml.py index 6b2e9b06..398bac44 100644 --- a/qepy/pwxml.py +++ b/qepy/pwxml.py @@ -329,7 +329,6 @@ def plot_eigen_ax(self,ax,path_kpoints=[],xlim=(),ylim=(),color='r',**kwargs): ls = kwargs.pop('ls','solid') lw = kwargs.pop('lw',1) y_offset = kwargs.pop('y_offset',0.0) - #get kpoint_dists kpoints_dists = calculate_distances(self.kpoints) ticks, labels = list(zip(*path_kpoints)) @@ -510,4 +509,107 @@ def spin_projection(self,spin_dir=3,folder='.',prefix='bands'): ib1, ib2, ib3 = int(ib*10), int((ib+1)*10), int(ik*(nband/10+1)+2+ib) self.spin_3[ik,ib1:ib2] = list( map(float,data_spin_3[ib3].split())) + def read_symmetries(self): + """ + Read symmetry operations from data-file-schema.xml + NB: Most likely not working with symmorphic symmetries + """ + #nsym + nrot = int(self.datafile_xml.findall("output/symmetries/nrot")[0].text.strip()) + self.nsym = int(self.datafile_xml.findall("output/symmetries/nsym")[0].text.strip()) + + # data + sym_red = np.zeros((self.nsym,3,3)) + symmetries = self.datafile_xml.findall("output/symmetries/symmetry/rotation") + sym_info = self.datafile_xml.findall("output/symmetries/symmetry/info") + + #read (non-symmorphic) symmetris + i_s=0 + for i in range(nrot): + if 'not found' in sym_info[i].attrib['class']: continue + sym = np.array( [float(x) for x in symmetries[i].text.strip().split()] ).reshape(3,3) + sym_red[i] = sym.T # symmetries are saved as the transposed in the .xml + i_s+=1 + if i_s!=self.nsym: raise ValueError("Expected {} symmetries, but {} found.".format(self.nsym,i_s)) + self.sym_red = sym_red.astype(int) + + self.sym_car = self.sym_red_car() + + def sym_red_car(self): + """ + Transform symmetry ops. in Cartesian coordinates + """ + lat = np.array(self.cell) + sym_car = np.zeros([self.nsym,3,3],dtype=float) + for n,s in enumerate(self.sym_red): + sym_car[n] = np.dot( np.linalg.inv(lat), np.dot(s, lat ) ).T + return sym_car + + def expand_kpoints_xml(self,atol=1e-6,expand_eigen=True,verbose=0): + """ + Take a list of kpoints and symmetry operations and return the full brillouin zone + with the corresponding index in the irreducible brillouin zone + + Expand also eigenvalues by default + """ + alat = np.array(self.acell) + kpts_ibz = np.array([k/alat for k in self.kpoints]) + kpts_ibz = np.array(self.kpoints) + eigen_ibz = np.array(self.eigen1) + rlat = np.array([RL/alat for RL in self.rcell]) + rlat = np.array(self.rcell) + + self.read_symmetries() + + #check if the kpoints were already exapnded + kpoints_indices = [] + kpoints_full = [] + symmetry_indices = [] + + #kpoints in the full brillouin zone organized per index + kpoints_full_i = {} + + #expand using symmetries + for nk,k in enumerate(kpts_ibz): + #if the index in not in the dicitonary add a list + if nk not in kpoints_full_i: + kpoints_full_i[nk] = [] + + for ns,sym in enumerate(self.sym_car): + + new_k = np.dot(sym,k) + + #check if the point is inside the bounds + k_red = car_red([new_k],rlat)[0] + k_bz = (k_red+atol)%1 + + #if the vector is not in the list of this index add it + if not vec_in_list(k_bz,kpoints_full_i[nk]): + kpoints_full_i[nk].append(k_bz) + kpoints_full.append(new_k) + kpoints_indices.append(nk) + symmetry_indices.append(ns) + continue + + #calculate the weights of each of the kpoints in the irreducible brillouin zone + nkpoints_full = len(kpoints_full) + weights = np.zeros([nkpoints_full]) + for nk in kpoints_full_i: + weights[nk] = float(len(kpoints_full_i[nk]))/nkpoints_full + + if verbose: print("%d kpoints expanded to %d"%(self.nkpoints,len(kpoints_full))) + + #set the variables + self.weights_ibz = np.array(weights) + self.kpoints_indices = np.array(kpoints_indices) + self.symmetry_indices = np.array(symmetry_indices) + self.nkbz = nkpoints_full + #cartesian coordinates of QE + self.kpoints_bz = np.array(kpoints_full) + + if expand_eigen: + + self.eigen_bz = np.zeros((self.nkbz,self.nbands)) + for ik in range(self.nkbz): self.eigen_bz[ik,:] = eigen_ibz[self.kpoints_indices[ik],:] + if verbose: print("Eigenvalues also expanded.") From e3dcadcb4af979e4ddaa44598dfe87ac6d26a255 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Thu, 26 May 2022 15:43:48 +0200 Subject: [PATCH 332/497] smal fix --- qepy/pwxml.py | 2 -- 1 file changed, 2 deletions(-) diff --git a/qepy/pwxml.py b/qepy/pwxml.py index 398bac44..7003e122 100644 --- a/qepy/pwxml.py +++ b/qepy/pwxml.py @@ -554,10 +554,8 @@ def expand_kpoints_xml(self,atol=1e-6,expand_eigen=True,verbose=0): Expand also eigenvalues by default """ alat = np.array(self.acell) - kpts_ibz = np.array([k/alat for k in self.kpoints]) kpts_ibz = np.array(self.kpoints) eigen_ibz = np.array(self.eigen1) - rlat = np.array([RL/alat for RL in self.rcell]) rlat = np.array(self.rcell) self.read_symmetries() From 130f8a3352e061b1f1aac2e539772bc41c891b0f Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Thu, 26 May 2022 15:44:18 +0200 Subject: [PATCH 333/497] small fix --- qepy/pwxml.py | 2 -- 1 file changed, 2 deletions(-) diff --git a/qepy/pwxml.py b/qepy/pwxml.py index 398bac44..7003e122 100644 --- a/qepy/pwxml.py +++ b/qepy/pwxml.py @@ -554,10 +554,8 @@ def expand_kpoints_xml(self,atol=1e-6,expand_eigen=True,verbose=0): Expand also eigenvalues by default """ alat = np.array(self.acell) - kpts_ibz = np.array([k/alat for k in self.kpoints]) kpts_ibz = np.array(self.kpoints) eigen_ibz = np.array(self.eigen1) - rlat = np.array([RL/alat for RL in self.rcell]) rlat = np.array(self.rcell) self.read_symmetries() From 4b35e30711464a4c68c0c7301330fbbd3510f2f5 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Thu, 26 May 2022 16:32:46 +0200 Subject: [PATCH 334/497] qp dbs for spin polarized --- yamboparser/yambofile.py | 5 +- yambopy/dbs/excitondb.py | 61 +++++++++++++++++++ yambopy/dbs/qpdb.py | 108 ++++++++++++++++++++++++---------- yambopy/dbs/savedb.py | 2 +- yambopy/plot/bandstructure.py | 21 +++++-- 5 files changed, 158 insertions(+), 39 deletions(-) diff --git a/yamboparser/yambofile.py b/yamboparser/yambofile.py index 63040260..c761fc15 100644 --- a/yamboparser/yambofile.py +++ b/yamboparser/yambofile.py @@ -137,8 +137,9 @@ def parse_netcdf_gw(self): qp_table = f.variables['QP_table'][:] data['Kpoint_index'] = qp_table[2] data['Band'] = qp_table[0] - if qp_table.shape[1] == 4: # spin polarized - data['Spin_pol'] = qp_table[:,3] + print(qp_table.shape) + if qp_table.shape[0] == 4: # spin polarized + data['Spin_pol'] = qp_table[3] data['qp_table'] = qp_table[:] # ib, ik, ,(isp if spin polarized) #qpoints data['Kpoint'] = f.variables['QP_kpts'][:].T diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index eb4f1540..f6aa78e9 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -921,6 +921,67 @@ def plot_exciton_2D_ax(self,ax,excitons,f=None,mode='hexagon',limfactor=0.8,**kw ax.set_yticks([]) ax.add_patch(BZ_hexagon(self.lattice.rlat)) return ax + + def get_exciton_3D(self,excitons,f=None): + """get data of the exciton in 2D""" + weights = self.get_exciton_weights(excitons) + #sum all the bands + weights_bz_sum = np.sum(weights,axis=1) + if f: weights_bz_sum = f(weights_bz_sum) + + kmesh_full, kmesh_idx = replicate_red_kmesh(self.lattice.red_kpoints,repx=range(-1,2),repy=range(-1,2)) + x,y,z = red_car(kmesh_full,self.lattice.rlat)[:,:3].T + weights_bz_sum = weights_bz_sum[kmesh_idx] + return x,y,z,weights_bz_sum + + def plot_exciton_3D_ax(self,ax,excitons,f=None,mode='hexagon',limfactor=0.8,**kwargs): + """ + Plot the exciton weights in a 3D Brillouin zone + + Arguments: + excitons -> list of exciton indexes to plot + f -> function to apply to the exciton weights. Ex. f=log will compute the + log of th weight to enhance the small contributions + mode -> possible values are 'hexagon' to use hexagons as markers for the + weights plot and 'rbf' to interpolate the weights using radial basis functions. + limfactor -> factor of the lattice parameter to choose the limits of the plot + scale -> size of the markers + """ + x,y,z,weights_bz_sum = self.get_exciton_3D(excitons,f=f) + print(x,y,z,weights_bz_sum) + exit() + + #filter points outside of area + lim = np.max(self.lattice.rlat)*limfactor + dlim = lim*1.1 + filtered_weights = [[xi,yi,di] for xi,yi,di in zip(x,y,weights_bz_sum) if -dlim Date: Fri, 27 May 2022 11:24:44 +0200 Subject: [PATCH 335/497] refining qp for spin-polarized systems --- yambopy/dbs/qpdb.py | 66 ++++++++++++++++++++++++++++++++------------- 1 file changed, 48 insertions(+), 18 deletions(-) diff --git a/yambopy/dbs/qpdb.py b/yambopy/dbs/qpdb.py index 8fdbb399..1243ba0c 100644 --- a/yambopy/dbs/qpdb.py +++ b/yambopy/dbs/qpdb.py @@ -1,7 +1,8 @@ -# Copyright (c) 2018, Henrique Miranda +# Copyright (c) 2022. Yambopy team # All rights reserved. # # This file is part of the yambopy project +# Authors: H. Miranda, A. Molina, F. Paleari # import os import numpy as np @@ -230,6 +231,16 @@ def get_bs_path(self,lat,path,**kwargs): """Get a band-structure on a path""" bands_kpoints, bands_indexes, path_car = lat.get_path(path.kpoints,debug=True) + # set fermi energy + # NOT EVIDENT IN SPIN-POLARIZED SYSTEM + #print(lat.electrons) + #self.top_valence_band = int(lat.electrons/2) + #print(self.top_valence_band) + #print(self.top_valence_band-7) + #print(self.eigenvalues_dft[:,0:(self.top_valence_band-7+2),0]) + #print(self.eigenvalues_dft[:,0:(self.top_valence_band-7+2),1]) + #exit() + red_bands_kpoints = car_red(bands_kpoints,lat.rlat) if self.spin == True: print('Spin polarized bands') @@ -280,53 +291,72 @@ def interpolate(self,lattice,path,what='QP+KS',lpratio=5,valence=None,verbose=1, symrel = [sym for sym,trev in zip(lattice.sym_rec_red,lattice.time_rev_list) if trev==False ] time_rev = True + kpoints_path = path.get_klist()[:,:3] + #interpolate KS ks_ebands, qp_ebands = None, None if 'KS' in what: if self.spin == True: - print('Spin polarized bands') + print('Spin-polarized bands DFT') eigens_up = self.eigenvalues_dft[np.newaxis,:,:,0] eigens_dw = self.eigenvalues_dft[np.newaxis,:,:,1] - skw = SkwInterpolator(lpratio,kpoints,eigens_up,fermie,nelect,cell,symrel,time_rev,verbose=verbose) - kpoints_path = path.get_klist()[:,:3] - dft_eigens_up_kpath = skw.interp_kpts(kpoints_path).eigens[0] - skw = SkwInterpolator(lpratio,kpoints,eigens_dw,fermie,nelect,cell,symrel,time_rev,verbose=verbose) - dft_eigens_dw_kpath = skw.interp_kpts(kpoints_path).eigens[0] + skw_up = SkwInterpolator(lpratio,kpoints,eigens_up,fermie,nelect,cell,symrel,time_rev,verbose=verbose) + skw_dw = SkwInterpolator(lpratio,kpoints,eigens_dw,fermie,nelect,cell,symrel,time_rev,verbose=verbose) + dft_eigens_up_kpath = skw_up.interp_kpts(kpoints_path).eigens[0] + dft_eigens_dw_kpath = skw_dw.interp_kpts(kpoints_path).eigens[0] - if valence: kwargs['fermie'] = np.max(dft_eigens_kpath[:,:valence]) + #if valence: kwargs['fermie'] = np.max(dft_eigens_kpath[:,:valence]) + # tricky ks_ebands_up = YambopyBandStructure(dft_eigens_up_kpath,kpoints_path,kpath=path,**kwargs) ks_ebands_dw = YambopyBandStructure(dft_eigens_dw_kpath,kpoints_path,kpath=path,**kwargs) else: - print('no polarized bands') + print('No spin-polarized bands DFT') print(self.eigenvalues_dft[np.newaxis,:].shape) eigens = self.eigenvalues_dft[np.newaxis,:] print(eigens.shape) skw = SkwInterpolator(lpratio,kpoints,eigens,fermie,nelect,cell,symrel,time_rev,verbose=verbose) - kpoints_path = path.get_klist()[:,:3] + #kpoints_path = path.get_klist()[:,:3] dft_eigens_kpath = skw.interp_kpts(kpoints_path).eigens[0] if valence: kwargs['fermie'] = np.max(dft_eigens_kpath[:,:valence]) ks_ebands = YambopyBandStructure(dft_eigens_kpath,kpoints_path,kpath=path,**kwargs) #interpolate QP if 'QP' in what: - eigens = self.eigenvalues_qp[np.newaxis,:] - skw = SkwInterpolator(lpratio,kpoints,eigens,fermie,nelect,cell,symrel,time_rev,verbose=verbose) - kpoints_path = path.get_klist()[:,:3] - qp_eigens_kpath = skw.interp_kpts(kpoints_path).eigens[0] - if valence: kwargs['fermie'] = np.max(qp_eigens_kpath[:,:valence]) + if self.spin == True: + print('Spin-polarized bands QP') + eigens_up = self.eigenvalues_qp[np.newaxis,:,:,0] + eigens_dw = self.eigenvalues_qp[np.newaxis,:,:,1] + skw_up = SkwInterpolator(lpratio,kpoints,eigens_up,fermie,nelect,cell,symrel,time_rev,verbose=verbose) + skw_dw = SkwInterpolator(lpratio,kpoints,eigens_dw,fermie,nelect,cell,symrel,time_rev,verbose=verbose) + #kpoints_path = path.get_klist()[:,:3] + qp_eigens_up_kpath = skw_up.interp_kpts(kpoints_path).eigens[0] + qp_eigens_dw_kpath = skw_dw.interp_kpts(kpoints_path).eigens[0] + #if valence: kwargs['fermie'] = np.max(dft_eigens_kpath[:,:valence]) + # tricky + qp_ebands_up = YambopyBandStructure(qp_eigens_up_kpath,kpoints_path,kpath=path,**kwargs) + qp_ebands_dw = YambopyBandStructure(qp_eigens_dw_kpath,kpoints_path,kpath=path,**kwargs) + + else: + print('No spin-polarized bands DFT') + eigens = self.eigenvalues_qp[np.newaxis,:] + skw = SkwInterpolator(lpratio,kpoints,eigens,fermie,nelect,cell,symrel,time_rev,verbose=verbose) + #kpoints_path = path.get_klist()[:,:3] + qp_eigens_kpath = skw.interp_kpts(kpoints_path).eigens[0] + if valence: kwargs['fermie'] = np.max(qp_eigens_kpath[:,:valence]) + + qp_ebands = YambopyBandStructure(qp_eigens_kpath,kpoints_path,kpath=path,weights=qp_z_kpath,size=0.1,**kwargs) qp_z_kpath = None if 'Z' in what: eigens = self.z[np.newaxis,:] skw = SkwInterpolator(lpratio,kpoints,eigens,fermie,nelect,cell,symrel,time_rev,verbose=verbose) - kpoints_path = path.get_klist()[:,:3] + #kpoints_path = path.get_klist()[:,:3] qp_z_kpath = skw.interp_kpts(kpoints_path).eigens[0] - qp_ebands = YambopyBandStructure(qp_eigens_kpath,kpoints_path,kpath=path,weights=qp_z_kpath,size=0.1,**kwargs) if self.spin == True: - return ks_ebands_up, ks_ebands_dw #, qp_ebands + return ks_ebands_up, ks_ebands_dw , qp_ebands_up, qp_ebands_dw else: return ks_ebands, qp_ebands From 90ff4909638506f467e1393511c304971ccee84a Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Fri, 27 May 2022 11:42:16 +0200 Subject: [PATCH 336/497] fixing small things in spin-polarized exciton and qp dbs --- yambopy/dbs/qpdb.py | 3 ++- yambopy/plot/bandstructure.py | 11 +++++------ 2 files changed, 7 insertions(+), 7 deletions(-) diff --git a/yambopy/dbs/qpdb.py b/yambopy/dbs/qpdb.py index 1243ba0c..ba28e79f 100644 --- a/yambopy/dbs/qpdb.py +++ b/yambopy/dbs/qpdb.py @@ -345,7 +345,8 @@ def interpolate(self,lattice,path,what='QP+KS',lpratio=5,valence=None,verbose=1, qp_eigens_kpath = skw.interp_kpts(kpoints_path).eigens[0] if valence: kwargs['fermie'] = np.max(qp_eigens_kpath[:,:valence]) - qp_ebands = YambopyBandStructure(qp_eigens_kpath,kpoints_path,kpath=path,weights=qp_z_kpath,size=0.1,**kwargs) + qp_ebands = YambopyBandStructure(qp_eigens_kpath,kpoints_path,kpath=path,**kwargs) + #qp_ebands = YambopyBandStructure(qp_eigens_kpath,kpoints_path,kpath=path,weights=qp_z_kpath,size=0.1,**kwargs) qp_z_kpath = None if 'Z' in what: diff --git a/yambopy/plot/bandstructure.py b/yambopy/plot/bandstructure.py index 181cf8cc..42bb3bee 100644 --- a/yambopy/plot/bandstructure.py +++ b/yambopy/plot/bandstructure.py @@ -179,7 +179,7 @@ def plot_ax(self,ax,xlim=None,ylim=None,ylabel='$\epsilon_{n\mathbf{k}}$ [eV]', size = kwargs.pop('size',1) # Set color bands and weights - c_bands = kwargs.pop('color_bands',None) + c_bands = kwargs.pop('c_bands',None) c_weights = kwargs.pop('c_weights',None) c_label = kwargs.pop('c_label',None) lw_label = kwargs.pop('lw_label',None) @@ -187,13 +187,12 @@ def plot_ax(self,ax,xlim=None,ylim=None,ylabel='$\epsilon_{n\mathbf{k}}$ [eV]', # Add option to plot lines or dots #linetype #dot symbol - # I choose a colormap for spin color_map = plt.get_cmap('seismic') for ib,band in enumerate(self.bands.T): x = self.distances y = band-fermie - ax.plot(x,y,color=c_bands,lw=lw_label,label=c_label) + ax.plot(x,y,c=c_bands,lw=lw_label,label=c_label) # fill between if self.weights is not None: # and self.spin_proj is not None: dy = self.weights[:,ib]*size @@ -201,11 +200,11 @@ def plot_ax(self,ax,xlim=None,ylim=None,ylabel='$\epsilon_{n\mathbf{k}}$ [eV]', ax.fill_between(x,y+dy,y-dy,alpha=alpha_weights,color=c_weights,linewidth=0,label=c_label) #ax.scatter(x,y,s=100,c=color_spin,cmap=color_map,vmin=0.0,vmax=1.0,edgecolors='none') # dot - if self.weights is not None: - plt.plot(x,y)#,c=c_weights,size=dy,alpha=alpha_weights) + #if self.weights is not None: + # plt.plot(x,y)#,c=c_weights,size=dy,alpha=alpha_weights) # ax.scatter(x,y,c=c_weights,size=dy,alpha=alpha_weights) - kwargs.pop('label',None) + #kwargs.pop('label',None) self.set_ax_lim(ax,fermie=fermie,xlim=xlim,ylim=ylim) ax.set_ylabel(ylabel) From 0d0ab02760eddac9b576bdd670592751815796df Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Fri, 27 May 2022 12:04:07 +0200 Subject: [PATCH 337/497] Fixed possible bug in qpdb --- yambopy/dbs/qpdb.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/yambopy/dbs/qpdb.py b/yambopy/dbs/qpdb.py index 0eb6d505..8adc5fb1 100644 --- a/yambopy/dbs/qpdb.py +++ b/yambopy/dbs/qpdb.py @@ -237,8 +237,8 @@ def interpolate(self,lattice,path,what='QP+KS',lpratio=5,valence=None,verbose=1, fermie = kwargs.pop('fermie',0) #consistency check - if not np.isclose(lattice.kpts_iku,self.kpoints_iku).all(): - print(lattice.kpts_iku) + if not np.isclose(lattice.iku_kpoints,self.kpoints_iku).all(): + print(lattice.iku_kpoints) print(self.kpoints_iku) raise ValueError("The QP database is not consistent with the lattice") From 26f8d711906367fdeff2846156525a00e53d2e1b Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Fri, 27 May 2022 15:59:25 +0200 Subject: [PATCH 338/497] Added a generic 2D plotter to transform_matrix_element --- yambopy/__init__.py | 1 + yambopy/common/transform_matrix_element.py | 71 +++++++++++++++++++++- yambopy/dbs/qpdb.py | 4 +- 3 files changed, 73 insertions(+), 3 deletions(-) diff --git a/yambopy/__init__.py b/yambopy/__init__.py index 501b2d63..4f3546d5 100644 --- a/yambopy/__init__.py +++ b/yambopy/__init__.py @@ -79,6 +79,7 @@ class yambopyenv(): from yambopy.common.save_generation import * from yambopy.common.workflow import * from yambopy.common.calculation_manager import * +from yambopy.common.transform_matrix_element import * #realtime files from yambopy.rt.rt_movie import * diff --git a/yambopy/common/transform_matrix_element.py b/yambopy/common/transform_matrix_element.py index d4684695..e4cf3bbe 100644 --- a/yambopy/common/transform_matrix_element.py +++ b/yambopy/common/transform_matrix_element.py @@ -1,5 +1,74 @@ # This file is part of yambopy # Author: FP +from yambopy import * +import numpy as np +import matplotlib.pyplot as plt +from mpl_toolkits.mplot3d import Axes3D +from yambopy.units import ha2ev, ev2cm1, I +from yambopy.plot.plotting import add_fig_kwargs,BZ_hexagon,shifted_grids_2D + +@add_fig_kwargs +def plot_BZ_2D(self,data,bzgrid_cc=None,plt_show=False,plt_cbar=False,**kwargs): + """ + 2D scatterplot in the BZ of the quantity A_{k}(i1,i2,i3,...). + + Any real quantity which is a function of only the k-grid may be supplied. + The additional indices are user-specified. + + Example: + - Exciton coefficients A_{k}(iq,ilambda,iv,ic) or A_{q}(ik,ilambda,iv,ic) + - Electron-phonon matrix elements g_{k}(iq,imu,ib1,ib2) or g_{q}(ik,imu,ib1,ib2) + - In general any k- or q-dependent quantity + + Inputs: + - latticeDB object (lattice) + - data do visualise + - BZ-grid in Cartesian coordinates (if not provided, uses lat.car_kpoints) + + Options: + - if plt_show plot is shown + - if plt_cbar colorbar is shown + - kwargs example: marker='H', s=300, cmap='viridis', etc. + + Returns: + - fig and ax objects + + NB: so far works for hexagonal systems. Can be improved to plot BZ planes at constant k_z for 3D systems and non-hexagonal cells. + """ + rlat = lattice.rlat + if bzgrid_cc is not None: + kpts = bz_grid_cc + else: + print("Using yambopy kpoints for plot") + kpts = self.car_kpoints + + # Input check + if len(data)!=len(kpts): + raise ValueError('Something wrong in data dimensions (%d data vs %d kpts)'%(len(data),len(kpts))) + + # Global plot stuff + fig, ax = plt.subplots(1, 1) + ax.add_patch(BZ_hexagon(rlat)) + + if plt_cbar: + if 'cmap' in kwargs.keys(): color_map = plt.get_cmap(kwargs['cmap']) + else: color_map = plt.get_cmap('viridis') + lim = 1.05*np.linalg.norm(rlat[0]) + ax.set_xlim(-lim,lim) + ax.set_ylim(-lim,lim) + + # Reproduce plot also in adjacent BZs + BZs = shifted_grids_2D(kpts,rlat) + for kpts_s in BZs: plot=ax.scatter(kpts_s[:,0],kpts_s[:,1],c=data,**kwargs) + + if plt_cbar: fig.colorbar(plot) + + plt.gca().set_aspect('equal') + + if plt_show: plt.show() + else: print("Plot ready.\nYou can customise adding savefig, title, labels, text, show, etc...") + + return fig, ax class ExpandMatrixElement(): """ @@ -29,4 +98,4 @@ class ExpandMatrixElement(): """ #def __init__(mats_ibz,syms,space='q',TR=False): - \ No newline at end of file + diff --git a/yambopy/dbs/qpdb.py b/yambopy/dbs/qpdb.py index d4d497ff..5863230c 100644 --- a/yambopy/dbs/qpdb.py +++ b/yambopy/dbs/qpdb.py @@ -242,8 +242,8 @@ def interpolate(self,lattice,path,what='QP+KS',lpratio=5,valence=None,verbose=1, fermie = kwargs.pop('fermie',0) #consistency check - if not np.isclose(lattice.kpts_iku,self.kpoints_iku).all(): - print(lattice.kpts_iku) + if not np.isclose(lattice.iku_kpoints,self.kpoints_iku).all(): + print(lattice.iku_kpoints) print(self.kpoints_iku) raise ValueError("The QP database is not consistent with the lattice") From 8fd82473e8630e086fa3558f06a439b47bbf6e26 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Tue, 31 May 2022 18:43:03 +0200 Subject: [PATCH 339/497] Small bug fixes and improvements in exciton-related plots; added bravais_types in lattice.py to determine lattice and BZ types from ns.db1 --- yambopy/dbs/excitondb.py | 603 +++++++++++++++++----------------- yambopy/dbs/qpdb.py | 9 +- yambopy/lattice.py | 28 +- yambopy/plot/bandstructure.py | 3 +- yambopy/plot/plotting.py | 31 +- 5 files changed, 372 insertions(+), 302 deletions(-) diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index f6aa78e9..21e50ef9 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -1,6 +1,6 @@ from yambopy.units import * -from yambopy.plot.plotting import add_fig_kwargs,BZ_hexagon +from yambopy.plot.plotting import add_fig_kwargs,BZ_Wigner_Seitz from yambopy.plot.bandstructure import * from yambopy.lattice import replicate_red_kmesh, calculate_distances, get_path from yambopy.tools.funcs import gaussian, lorentzian @@ -281,11 +281,12 @@ def exciton_bs(self,energies,path,excitons=(0,),debug=False): rep = list(range(-1,2)) kpoints_rep, kpoints_idx_rep = replicate_red_kmesh(kpoints,repx=rep,repy=rep,repz=rep) - band_indexes = get_path(kpoints_rep,path) + band_indexes = get_path(kpoints_rep,path,debug=debug) band_kpoints = kpoints_rep[band_indexes] band_indexes = kpoints_idx_rep[band_indexes] if debug: + import matplotlib.pyplot as plt for i,k in zip(band_indexes,band_kpoints): x,y,z = k plt.text(x,y,i) @@ -321,73 +322,6 @@ def exciton_bs(self,energies,path,excitons=(0,),debug=False): return np.array(band_kpoints), energies, weights - def exciton_bs_spin_pol(self,energies,path,excitons=(0,),debug=False): - """ - Calculate exciton band-structure - This function should contains the case of non-polarized calculations. - Now is a first version - - Arguments: - energies -> can be an instance of YamboSaveDB or YamboQBDB - path -> path in reduced coordinates in which to plot the band structure - exciton -> exciton index to plot - spin -> ?? - """ - if self.eigenvectors is None: - raise ValueError('This database does not contain Excitonic states,' - 'please re-run the yambo BSE calculation with the WRbsWF option in the input file.') - if isinstance(excitons, int): - excitons = (excitons,) - #get full kmesh - kpoints = self.lattice.red_kpoints - path = np.array(path) - - rep = list(range(-1,2)) - kpoints_rep, kpoints_idx_rep = replicate_red_kmesh(kpoints,repx=rep,repy=rep,repz=rep) - band_indexes = get_path(kpoints_rep,path) - band_kpoints = kpoints_rep[band_indexes] - band_indexes = kpoints_idx_rep[band_indexes] - - if debug: - for i,k in zip(band_indexes,band_kpoints): - x,y,z = k - plt.text(x,y,i) - plt.scatter(kpoints_rep[:,0],kpoints_rep[:,1]) - plt.plot(path[:,0],path[:,1],c='r') - plt.scatter(band_kpoints[:,0],band_kpoints[:,1]) - plt.show() - exit() - - #get eigenvalues along the path - if isinstance(energies,(YamboSaveDB,YamboElectronsDB)): - #expand eigenvalues to the full brillouin zone - energies_up = energies.eigenvalues[0,self.lattice.kpoints_indexes] - energies_dw = energies.eigenvalues[1,self.lattice.kpoints_indexes] - - elif isinstance(energies,YamboQPDB): - #expand the quasiparticle energies to the bull brillouin zone - # To-do - pad_energies = energies.eigenvalues_qp[self.lattice.kpoints_indexes] - min_band = energies.min_band - nkpoints, nbands = pad_energies.shape - energies = np.zeros([nkpoints,energies.max_band]) - energies[:,min_band-1:] = pad_energies - else: - raise ValueError("Energies argument must be an instance of YamboSaveDB," - "YamboElectronsDB or YamboQPDB. Got %s"%(type(energies))) - - energies_up, energies_dw = energies_up[band_indexes],energies_dw[band_indexes] - - weights_up, weights_dw = self.get_exciton_weights_spin_pol(excitons) - weights_up, weights_dw = weights_up[band_indexes], weights_dw[band_indexes] - - #make top valence band to be zero - fermi_level = max([ max(energies_up[:,max(self.unique_vbands)]), max(energies_dw[:,max(self.unique_vbands)] ) ]) - energies_up -= fermi_level - energies_dw -= fermi_level - - return np.array(band_kpoints), energies_up, energies_dw, weights_up, weights_dw - def magnon_bs(self,energies,path,excitons=(0,),debug=False): """ Calculate exciton band-structure @@ -780,51 +714,6 @@ def get_exciton_weights(self,excitons): return weights - def get_exciton_weights_spin_pol(self,excitons): - - """get weight of state in each band for spin-polarized case""" - table_up, table_dw = [] , [] - for t,kcv in enumerate(self.table): - k,c,v,c_s,v_s = kcv-1 # We substract 1 to be consistent with python numbering of arrays - if c_s == 0 and v_s == 0: - table_up.append(np.array(kcv[0:3])) - if c_s == 1 and v_s == 1: - table_dw.append(np.array(kcv[0:3])) - - table_up=np.array(table_up) - table_dw=np.array(table_dw) - - self.unique_vbands_up = np.unique(table_up[:,1]-1) - self.unique_cbands_up = np.unique(table_up[:,2]-1) - self.unique_vbands_dw = np.unique(table_dw[:,1]-1) - self.unique_cbands_dw = np.unique(table_dw[:,2]-1) - self.mband_up = max(self.unique_cbands_up) + 1 - self.mband_dw = max(self.unique_cbands_dw) + 1 - self.start_band_up = min(self.unique_vbands_up) - self.start_band_dw = min(self.unique_vbands_dw) - - weights_up = np.zeros([self.nkpoints,self.mband_up]) - weights_dw = np.zeros([self.nkpoints,self.mband_dw]) - - for exciton in excitons: - #get the eigenstate - eivec = self.eigenvectors[exciton-1] - #add weights - sum_weights = 0 - for t,kcv in enumerate(self.table): - k,c,v,c_s,v_s = kcv-1 # We substract 1 to be consistent with python numbering of arrays - this_weight = abs2(eivec[t]) - if c_s == 0 and v_s == 0: - weights_up[k,c] += this_weight - weights_up[k,v] += this_weight - elif c_s == 1 and v_s == 1: - weights_dw[k,c] += this_weight - weights_dw[k,v] += this_weight - sum_weights += this_weight - if abs(sum_weights - 1) > 1e-3: raise ValueError('Excitonic weights does not sum to 1 but to %lf.'%sum_weights) - - return weights_up, weights_dw - def get_exciton_total_weights(self,excitons): """get weight of state in each band""" total_weights = np.zeros(self.nkpoints) @@ -883,7 +772,7 @@ def plot_exciton_2D_ax(self,ax,excitons,f=None,mode='hexagon',limfactor=0.8,**kw excitons -> list of exciton indexes to plot f -> function to apply to the exciton weights. Ex. f=log will compute the log of th weight to enhance the small contributions - mode -> possible values are 'hexagon' to use hexagons as markers for the + mode -> possible values are 'hexagon'/'square' to use hexagons/squares as markers for the weights plot and 'rbf' to interpolate the weights using radial basis functions. limfactor -> factor of the lattice parameter to choose the limits of the plot scale -> size of the markers @@ -895,6 +784,8 @@ def plot_exciton_2D_ax(self,ax,excitons,f=None,mode='hexagon',limfactor=0.8,**kw dlim = lim*1.1 filtered_weights = [[xi,yi,di] for xi,yi,di in zip(x,y,weights_bz_sum) if -dlim axis extance of matplotlib to add the plot to - lattice -> Lattice database - energies_db -> Energies database, can be either a SaveDB or QPDB - path -> Path in the brillouin zone - """ - from qepy.lattice import Path - if not isinstance(path,Path): - raise ValueError('Path argument must be a instance of Path. Got %s instead'%type(path)) - - if space == 'bands': - if self.spin_pol=='pol': - bands_kpoints, energies_up, energies_dw, weights_up, weights_dw = self.exciton_bs_spin_pol(energies_db, path.kpoints, excitons, debug) - nkpoints = len(bands_kpoints) - plot_energies_up = energies_up[:,self.start_band:self.mband] - plot_energies_dw = energies_dw[:,self.start_band:self.mband] - plot_weights_up = weights_up[:,self.start_band:self.mband] - plot_weights_dw = weights_dw[:,self.start_band:self.mband] - # elif spin_pol=='pol': - - else: - raise NotImplementedError('TODO') - eh_size = len(self.unique_vbands)*len(self.unique_cbands) - nkpoints = len(bands_kpoints) - plot_energies = np.zeros([nkpoints,eh_size]) - plot_weights = np.zeros([nkpoints,eh_size]) - for eh,(v,c) in enumerate(product(self.unique_vbands,self.unique_cbands)): - plot_energies[:,eh] = energies[:,c]-energies[:,v] - plot_weights[:,eh] = weights[:,c] - - - if f: plot_weights_up, plot_weights_dw = f(plot_weights_up), f(plot_weights_dw) - size_up *= 1.0/np.max(plot_weights_up) - size_dw *= 1.0/np.max(plot_weights_dw) - ybs_up = YambopyBandStructure(plot_energies_up, bands_kpoints, weights=plot_weights_up, kpath=path, size=size_up) - ybs_dw = YambopyBandStructure(plot_energies_dw, bands_kpoints, weights=plot_weights_dw, kpath=path, size=size_dw) - - #from numpy import arange - #x = arange(nkpoints) - #import matplotlib.pyplot as plt - #for ib1 in range(17): - # plt.plot(x,plot_energies_up[:,ib1],'r--') - # plt.scatter(x,plot_energies_up[:,ib1],s=plot_weights_up[:,ib1]*size_up*1000,c='red') - #for ib1 in range(17): - # plt.plot(x,plot_energies_dw[:,ib1],'b--') - # plt.scatter(x,plot_energies_dw[:,ib1],s=plot_weights_dw[:,ib1]*size_dw*1000,c='blue') - #plt.show() - #exit() - - return ybs_up, ybs_dw - - def get_magnon_bs(self,energies_db,path,excitons,size=1,space='bands',f=None,debug=False): """ Get a YambopyBandstructure object with the exciton band-structure @@ -1202,7 +1042,6 @@ def interpolate(self,energies,path,excitons,lpratio=5,f=None,size=1,verbose=True for idx_bz,idx_ibz in enumerate(lattice.kpoints_indexes): ibz_weights[idx_ibz,:] = weights[idx_bz,:] ibz_kpoints[idx_ibz] = lattice.red_kpoints[idx_bz] - #get eigenvalues along the path if isinstance(energies,(YamboSaveDB,YamboElectronsDB)): #ibz_energies = energies.eigenvalues[:,self.start_band:self.mband] Old version @@ -1218,7 +1057,6 @@ def interpolate(self,energies,path,excitons,lpratio=5,f=None,size=1,verbose=True skw = SkwInterpolator(lpratio,ibz_kpoints,ibz_energies[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) kpoints_path = path.get_klist()[:,:3] energies = skw.interp_kpts(kpoints_path).eigens - #interpolate weights na = np.newaxis skw = SkwInterpolator(lpratio,ibz_kpoints,ibz_weights[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) @@ -1231,9 +1069,8 @@ def interpolate(self,energies,path,excitons,lpratio=5,f=None,size=1,verbose=True return exc_bands - def interpolate_spin_pol(self,energies,path,excitons,lpratio=5,f=None,size_up=1,size_dw=1,verbose=True,**kwargs): - """ Interpolate exciton bandstructure using SKW interpolation from - Abipy and SPIN-POLARIZED CALCULATIONS + def interpolate_transitions(self,energies,path,excitons,lpratio=5,f=None,size=1,verbose=True,**kwargs): + """ Interpolate exciton bandstructure using SKW interpolation from Abipy """ from abipy.core.skw import SkwInterpolator @@ -1244,81 +1081,59 @@ def interpolate_spin_pol(self,energies,path,excitons,lpratio=5,f=None,size_up=1, cell = (lattice.lat, lattice.red_atomic_positions, lattice.atomic_numbers) nelect = 0 # Here there is something strange... - fermie = kwargs.pop('fermie',0) ## symrel = [sym for sym,trev in zip(lattice.sym_rec_red,lattice.time_rev_list) if trev==False ] time_rev = True - - weights_up, weights_dw = self.get_exciton_weights_spin_pol(excitons) - weights_up = weights_up[:,self.start_band_up:self.mband_up] - weights_dw = weights_dw[:,self.start_band_dw:self.mband_dw] + #vmin, vmax = self.unique_vbands[0], self.unique_vbands[1] + #cmin, cmax = self.unique_cbands[0], self.unique_cbands[1] - #print('self.start_band') - #print(self.start_band_up) - #print(self.start_band_dw) - #print('self.mband') - #print(self.mband_up) - #print(self.mband_dw) + transitions = self.get_exciton_transitions(excitons) + transitions = transitions[:,:,:] - if f: weights_up, weights_dw = f(weights_up), f(weights_dw) - size_up *= 1.0/np.max(weights_up) - size_dw *= 1.0/np.max(weights_dw) ibz_nkpoints = max(lattice.kpoints_indexes)+1 kpoints = lattice.red_kpoints #map from bz -> ibz: - # bug here? it is self.mband, but why? - ibz_weights_up = np.zeros([ibz_nkpoints,self.mband_up-self.start_band_up]) - ibz_weights_dw = np.zeros([ibz_nkpoints,self.mband_dw-self.start_band_dw]) - #print('ibz_weights.shape') - ##print(ibz_weights_up.shape) - #print(self.nbands) - #print(self.mband) - #exit() + ibz_transitions = np.zeros([ibz_nkpoints,self.nvbands,self.ncbands]) ibz_kpoints = np.zeros([ibz_nkpoints,3]) for idx_bz,idx_ibz in enumerate(lattice.kpoints_indexes): - ibz_weights_up[idx_ibz,:], ibz_weights_dw[idx_ibz,:]= weights_up[idx_bz,:], weights_dw[idx_bz,:] + ibz_transitions[idx_ibz,:,:] = transitions[idx_bz,:,:] ibz_kpoints[idx_ibz] = lattice.red_kpoints[idx_bz] #get eigenvalues along the path if isinstance(energies,(YamboSaveDB,YamboElectronsDB)): - ibz_energies_up = energies.eigenvalues[0,:,self.start_band:self.mband] # spin-up channel - ibz_energies_dw = energies.eigenvalues[1,:,self.start_band:self.mband] # spin-dw channel + ibz_energies = energies.eigenvalues[:,self.start_band:self.mband] elif isinstance(energies,YamboQPDB): - ibz_energies = energies.eigenvalues_qp # to be done for spin-UP channel + ibz_energies = energies.eigenvalues_qp else: raise ValueError("Energies argument must be an instance of YamboSaveDB," "YamboElectronsDB or YamboQPDB. Got %s"%(type(energies))) #interpolate energies na = np.newaxis - skw_up = SkwInterpolator(lpratio,ibz_kpoints,ibz_energies_up[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) - skw_dw = SkwInterpolator(lpratio,ibz_kpoints,ibz_energies_dw[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) + skw = SkwInterpolator(lpratio,ibz_kpoints,ibz_energies[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) kpoints_path = path.get_klist()[:,:3] - energies_up = skw_up.interp_kpts(kpoints_path).eigens - energies_dw = skw_dw.interp_kpts(kpoints_path).eigens + energies = skw.interp_kpts(kpoints_path).eigens - #interpolate weights + #interpolate transitions na = np.newaxis - skw_up = SkwInterpolator(lpratio,ibz_kpoints,ibz_weights_up[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) - skw_dw = SkwInterpolator(lpratio,ibz_kpoints,ibz_weights_dw[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) + skw = SkwInterpolator(lpratio,ibz_kpoints,ibz_transitions[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) kpoints_path = path.get_klist()[:,:3] - exc_weights_up = skw_up.interp_kpts(kpoints_path).eigens - exc_weights_dw = skw_dw.interp_kpts(kpoints_path).eigens + exc_transitions = skw.interp_kpts(kpoints_path).eigens + + print(exc_transitions.shape) + exit() #create band-structure object - exc_bands_up = YambopyBandStructure(energies_up[0],kpoints_path,kpath=path,weights=exc_weights_up[0],size=size_up,**kwargs) - exc_bands_dw = YambopyBandStructure(energies_dw[0],kpoints_path,kpath=path,weights=exc_weights_dw[0],size=size_dw,**kwargs) - self.nvbands_up = len(self.unique_vbands_up) - self.nvbands_dw = len(self.unique_vbands_dw) - exc_bands_up.set_fermi(self.nvbands_up) - exc_bands_dw.set_fermi(self.nvbands_dw) + exc_bands = YambopyBandStructure(energies[0],kpoints_path,kpath=path,weights=exc_weights[0],size=size,**kwargs) + exc_bands.set_fermi(self.nvbands) - return exc_bands_up, exc_bands_dw + return exc_transitions - def interpolate_transitions(self,energies,path,excitons,lpratio=5,f=None,size=1,verbose=True,**kwargs): + + def interpolate_spin(self,energies,spin_proj,path,excitons,lpratio=5,f=None,size=1,verbose=True,**kwargs): """ Interpolate exciton bandstructure using SKW interpolation from Abipy """ from abipy.core.skw import SkwInterpolator @@ -1330,82 +1145,18 @@ def interpolate_transitions(self,energies,path,excitons,lpratio=5,f=None,size=1, cell = (lattice.lat, lattice.red_atomic_positions, lattice.atomic_numbers) nelect = 0 # Here there is something strange... + fermie = kwargs.pop('fermie',0) ## symrel = [sym for sym,trev in zip(lattice.sym_rec_red,lattice.time_rev_list) if trev==False ] time_rev = True - - #vmin, vmax = self.unique_vbands[0], self.unique_vbands[1] - #cmin, cmax = self.unique_cbands[0], self.unique_cbands[1] - - transitions = self.get_exciton_transitions(excitons) - transitions = transitions[:,:,:] - - ibz_nkpoints = max(lattice.kpoints_indexes)+1 - kpoints = lattice.red_kpoints - - #map from bz -> ibz: - ibz_transitions = np.zeros([ibz_nkpoints,self.nvbands,self.ncbands]) - ibz_kpoints = np.zeros([ibz_nkpoints,3]) - for idx_bz,idx_ibz in enumerate(lattice.kpoints_indexes): - ibz_transitions[idx_ibz,:,:] = transitions[idx_bz,:,:] - ibz_kpoints[idx_ibz] = lattice.red_kpoints[idx_bz] - - #get eigenvalues along the path - if isinstance(energies,(YamboSaveDB,YamboElectronsDB)): - ibz_energies = energies.eigenvalues[:,self.start_band:self.mband] - elif isinstance(energies,YamboQPDB): - ibz_energies = energies.eigenvalues_qp - else: - raise ValueError("Energies argument must be an instance of YamboSaveDB," - "YamboElectronsDB or YamboQPDB. Got %s"%(type(energies))) - - #interpolate energies - na = np.newaxis - skw = SkwInterpolator(lpratio,ibz_kpoints,ibz_energies[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) - kpoints_path = path.get_klist()[:,:3] - energies = skw.interp_kpts(kpoints_path).eigens - - #interpolate transitions - na = np.newaxis - skw = SkwInterpolator(lpratio,ibz_kpoints,ibz_transitions[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) - kpoints_path = path.get_klist()[:,:3] - exc_transitions = skw.interp_kpts(kpoints_path).eigens - - print(exc_transitions.shape) - exit() - - #create band-structure object - exc_bands = YambopyBandStructure(energies[0],kpoints_path,kpath=path,weights=exc_weights[0],size=size,**kwargs) - exc_bands.set_fermi(self.nvbands) - - return exc_transitions - - - def interpolate_spin(self,energies,spin_proj,path,excitons,lpratio=5,f=None,size=1,verbose=True,**kwargs): - """ Interpolate exciton bandstructure using SKW interpolation from Abipy - """ - from abipy.core.skw import SkwInterpolator - - if verbose: - print("This interpolation is provided by the SKW interpolator implemented in Abipy") - - lattice = self.lattice - cell = (lattice.lat, lattice.red_atomic_positions, lattice.atomic_numbers) - nelect = 0 - # Here there is something strange... - - fermie = kwargs.pop('fermie',0) - ## - symrel = [sym for sym,trev in zip(lattice.sym_rec_red,lattice.time_rev_list) if trev==False ] - time_rev = True - - weights = self.get_exciton_weights(excitons) - weights = weights[:,self.start_band:self.mband] - if f: weights = f(weights) - size *= 1.0/np.max(weights) - ibz_nkpoints = max(lattice.kpoints_indexes)+1 - kpoints = lattice.red_kpoints + + weights = self.get_exciton_weights(excitons) + weights = weights[:,self.start_band:self.mband] + if f: weights = f(weights) + size *= 1.0/np.max(weights) + ibz_nkpoints = max(lattice.kpoints_indexes)+1 + kpoints = lattice.red_kpoints #map from bz -> ibz: print("ibz_nkpoints") @@ -1598,6 +1349,268 @@ def save_chi(self,filename,**kwargs): w,chi = self.get_chi(**kwargs) np.savetxt(filename,np.array([w,chi.imag,chi.real]).T) + ########################################## + # SPIN DEPENDENT PART UNDER DEVELOPMENT # + ########################################## + + def exciton_bs_spin_pol(self,energies,path,excitons=(0,),debug=False): + """ + Calculate exciton band-structure + This function should contains the case of non-polarized calculations. + Now is a first version + + Arguments: + energies -> can be an instance of YamboSaveDB or YamboQBDB + path -> path in reduced coordinates in which to plot the band structure + exciton -> exciton index to plot + spin -> ?? + """ + if self.eigenvectors is None: + raise ValueError('This database does not contain Excitonic states,' + 'please re-run the yambo BSE calculation with the WRbsWF option in the input file.') + if isinstance(excitons, int): + excitons = (excitons,) + #get full kmesh + kpoints = self.lattice.red_kpoints + path = np.array(path) + + rep = list(range(-1,2)) + kpoints_rep, kpoints_idx_rep = replicate_red_kmesh(kpoints,repx=rep,repy=rep,repz=rep) + band_indexes = get_path(kpoints_rep,path) + band_kpoints = kpoints_rep[band_indexes] + band_indexes = kpoints_idx_rep[band_indexes] + + if debug: + for i,k in zip(band_indexes,band_kpoints): + x,y,z = k + plt.text(x,y,i) + plt.scatter(kpoints_rep[:,0],kpoints_rep[:,1]) + plt.plot(path[:,0],path[:,1],c='r') + plt.scatter(band_kpoints[:,0],band_kpoints[:,1]) + plt.show() + exit() + + #get eigenvalues along the path + if isinstance(energies,(YamboSaveDB,YamboElectronsDB)): + #expand eigenvalues to the full brillouin zone + energies_up = energies.eigenvalues[0,self.lattice.kpoints_indexes] + energies_dw = energies.eigenvalues[1,self.lattice.kpoints_indexes] + + elif isinstance(energies,YamboQPDB): + #expand the quasiparticle energies to the bull brillouin zone + # To-do + pad_energies = energies.eigenvalues_qp[self.lattice.kpoints_indexes] + min_band = energies.min_band + nkpoints, nbands = pad_energies.shape + energies = np.zeros([nkpoints,energies.max_band]) + energies[:,min_band-1:] = pad_energies + else: + raise ValueError("Energies argument must be an instance of YamboSaveDB," + "YamboElectronsDB or YamboQPDB. Got %s"%(type(energies))) + + energies_up, energies_dw = energies_up[band_indexes],energies_dw[band_indexes] + + weights_up, weights_dw = self.get_exciton_weights_spin_pol(excitons) + weights_up, weights_dw = weights_up[band_indexes], weights_dw[band_indexes] + + #make top valence band to be zero + fermi_level = max([ max(energies_up[:,max(self.unique_vbands)]), max(energies_dw[:,max(self.unique_vbands)] ) ]) + energies_up -= fermi_level + energies_dw -= fermi_level + + return np.array(band_kpoints), energies_up, energies_dw, weights_up, weights_dw + + def get_exciton_bs_spin_pol(self,energies_db,path,excitons,size_up=1,size_dw=1,space='bands',f=None,debug=False): + """ + Get a YambopyBandstructure object with the exciton band-structure SPIN POLARIZED + + Arguments: + ax -> axis extance of matplotlib to add the plot to + lattice -> Lattice database + energies_db -> Energies database, can be either a SaveDB or QPDB + path -> Path in the brillouin zone + """ + from qepy.lattice import Path + if not isinstance(path,Path): + raise ValueError('Path argument must be a instance of Path. Got %s instead'%type(path)) + + if space == 'bands': + if self.spin_pol=='pol': + bands_kpoints, energies_up, energies_dw, weights_up, weights_dw = self.exciton_bs_spin_pol(energies_db, path.kpoints, excitons, debug) + nkpoints = len(bands_kpoints) + plot_energies_up = energies_up[:,self.start_band:self.mband] + plot_energies_dw = energies_dw[:,self.start_band:self.mband] + plot_weights_up = weights_up[:,self.start_band:self.mband] + plot_weights_dw = weights_dw[:,self.start_band:self.mband] + # elif spin_pol=='pol': + + else: + raise NotImplementedError('TODO') + eh_size = len(self.unique_vbands)*len(self.unique_cbands) + nkpoints = len(bands_kpoints) + plot_energies = np.zeros([nkpoints,eh_size]) + plot_weights = np.zeros([nkpoints,eh_size]) + for eh,(v,c) in enumerate(product(self.unique_vbands,self.unique_cbands)): + plot_energies[:,eh] = energies[:,c]-energies[:,v] + plot_weights[:,eh] = weights[:,c] + + + if f: plot_weights_up, plot_weights_dw = f(plot_weights_up), f(plot_weights_dw) + size_up *= 1.0/np.max(plot_weights_up) + size_dw *= 1.0/np.max(plot_weights_dw) + ybs_up = YambopyBandStructure(plot_energies_up, bands_kpoints, weights=plot_weights_up, kpath=path, size=size_up) + ybs_dw = YambopyBandStructure(plot_energies_dw, bands_kpoints, weights=plot_weights_dw, kpath=path, size=size_dw) + + #from numpy import arange + #x = arange(nkpoints) + #import matplotlib.pyplot as plt + #for ib1 in range(17): + # plt.plot(x,plot_energies_up[:,ib1],'r--') + # plt.scatter(x,plot_energies_up[:,ib1],s=plot_weights_up[:,ib1]*size_up*1000,c='red') + #for ib1 in range(17): + # plt.plot(x,plot_energies_dw[:,ib1],'b--') + # plt.scatter(x,plot_energies_dw[:,ib1],s=plot_weights_dw[:,ib1]*size_dw*1000,c='blue') + #plt.show() + #exit() + + return ybs_up, ybs_dw + + def get_exciton_weights_spin_pol(self,excitons): + + """get weight of state in each band for spin-polarized case""" + table_up, table_dw = [] , [] + for t,kcv in enumerate(self.table): + k,c,v,c_s,v_s = kcv-1 # We substract 1 to be consistent with python numbering of arrays + if c_s == 0 and v_s == 0: + table_up.append(np.array(kcv[0:3])) + if c_s == 1 and v_s == 1: + table_dw.append(np.array(kcv[0:3])) + + table_up=np.array(table_up) + table_dw=np.array(table_dw) + + self.unique_vbands_up = np.unique(table_up[:,1]-1) + self.unique_cbands_up = np.unique(table_up[:,2]-1) + self.unique_vbands_dw = np.unique(table_dw[:,1]-1) + self.unique_cbands_dw = np.unique(table_dw[:,2]-1) + self.mband_up = max(self.unique_cbands_up) + 1 + self.mband_dw = max(self.unique_cbands_dw) + 1 + self.start_band_up = min(self.unique_vbands_up) + self.start_band_dw = min(self.unique_vbands_dw) + + weights_up = np.zeros([self.nkpoints,self.mband_up]) + weights_dw = np.zeros([self.nkpoints,self.mband_dw]) + + for exciton in excitons: + #get the eigenstate + eivec = self.eigenvectors[exciton-1] + #add weights + sum_weights = 0 + for t,kcv in enumerate(self.table): + k,c,v,c_s,v_s = kcv-1 # We substract 1 to be consistent with python numbering of arrays + this_weight = abs2(eivec[t]) + if c_s == 0 and v_s == 0: + weights_up[k,c] += this_weight + weights_up[k,v] += this_weight + elif c_s == 1 and v_s == 1: + weights_dw[k,c] += this_weight + weights_dw[k,v] += this_weight + sum_weights += this_weight + if abs(sum_weights - 1) > 1e-3: raise ValueError('Excitonic weights does not sum to 1 but to %lf.'%sum_weights) + + return weights_up, weights_dw + + def interpolate_spin_pol(self,energies,path,excitons,lpratio=5,f=None,size_up=1,size_dw=1,verbose=True,**kwargs): + """ Interpolate exciton bandstructure using SKW interpolation from + Abipy and SPIN-POLARIZED CALCULATIONS + """ + from abipy.core.skw import SkwInterpolator + + if verbose: + print("This interpolation is provided by the SKW interpolator implemented in Abipy") + + lattice = self.lattice + cell = (lattice.lat, lattice.red_atomic_positions, lattice.atomic_numbers) + nelect = 0 + # Here there is something strange... + + fermie = kwargs.pop('fermie',0) + ## + symrel = [sym for sym,trev in zip(lattice.sym_rec_red,lattice.time_rev_list) if trev==False ] + time_rev = True + + weights_up, weights_dw = self.get_exciton_weights_spin_pol(excitons) + + weights_up = weights_up[:,self.start_band_up:self.mband_up] + weights_dw = weights_dw[:,self.start_band_dw:self.mband_dw] + + #print('self.start_band') + #print(self.start_band_up) + #print(self.start_band_dw) + #print('self.mband') + #print(self.mband_up) + #print(self.mband_dw) + + if f: weights_up, weights_dw = f(weights_up), f(weights_dw) + size_up *= 1.0/np.max(weights_up) + size_dw *= 1.0/np.max(weights_dw) + ibz_nkpoints = max(lattice.kpoints_indexes)+1 + kpoints = lattice.red_kpoints + + #map from bz -> ibz: + # bug here? it is self.mband, but why? + ibz_weights_up = np.zeros([ibz_nkpoints,self.mband_up-self.start_band_up]) + ibz_weights_dw = np.zeros([ibz_nkpoints,self.mband_dw-self.start_band_dw]) + #print('ibz_weights.shape') + ##print(ibz_weights_up.shape) + #print(self.nbands) + #print(self.mband) + #exit() + ibz_kpoints = np.zeros([ibz_nkpoints,3]) + for idx_bz,idx_ibz in enumerate(lattice.kpoints_indexes): + ibz_weights_up[idx_ibz,:], ibz_weights_dw[idx_ibz,:]= weights_up[idx_bz,:], weights_dw[idx_bz,:] + ibz_kpoints[idx_ibz] = lattice.red_kpoints[idx_bz] + + #get eigenvalues along the path + if isinstance(energies,(YamboSaveDB,YamboElectronsDB)): + ibz_energies_up = energies.eigenvalues[0,:,self.start_band:self.mband] # spin-up channel + ibz_energies_dw = energies.eigenvalues[1,:,self.start_band:self.mband] # spin-dw channel + elif isinstance(energies,YamboQPDB): + ibz_energies = energies.eigenvalues_qp # to be done for spin-UP channel + else: + raise ValueError("Energies argument must be an instance of YamboSaveDB," + "YamboElectronsDB or YamboQPDB. Got %s"%(type(energies))) + + #interpolate energies + na = np.newaxis + skw_up = SkwInterpolator(lpratio,ibz_kpoints,ibz_energies_up[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) + skw_dw = SkwInterpolator(lpratio,ibz_kpoints,ibz_energies_dw[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) + kpoints_path = path.get_klist()[:,:3] + energies_up = skw_up.interp_kpts(kpoints_path).eigens + energies_dw = skw_dw.interp_kpts(kpoints_path).eigens + + #interpolate weights + na = np.newaxis + skw_up = SkwInterpolator(lpratio,ibz_kpoints,ibz_weights_up[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) + skw_dw = SkwInterpolator(lpratio,ibz_kpoints,ibz_weights_dw[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) + kpoints_path = path.get_klist()[:,:3] + exc_weights_up = skw_up.interp_kpts(kpoints_path).eigens + exc_weights_dw = skw_dw.interp_kpts(kpoints_path).eigens + + #create band-structure object + exc_bands_up = YambopyBandStructure(energies_up[0],kpoints_path,kpath=path,weights=exc_weights_up[0],size=size_up,**kwargs) + exc_bands_dw = YambopyBandStructure(energies_dw[0],kpoints_path,kpath=path,weights=exc_weights_dw[0],size=size_dw,**kwargs) + self.nvbands_up = len(self.unique_vbands_up) + self.nvbands_dw = len(self.unique_vbands_dw) + exc_bands_up.set_fermi(self.nvbands_up) + exc_bands_dw.set_fermi(self.nvbands_dw) + + return exc_bands_up, exc_bands_dw + + ############################################## + # END SPIN DEPENDENT PART UNDER DEVELOPMENT # + ############################################## + def get_string(self,mark="="): lines = []; app = lines.append app( marquee(self.__class__.__name__,mark=mark) ) diff --git a/yambopy/dbs/qpdb.py b/yambopy/dbs/qpdb.py index 74927490..534eca6d 100644 --- a/yambopy/dbs/qpdb.py +++ b/yambopy/dbs/qpdb.py @@ -281,9 +281,12 @@ def interpolate(self,lattice,path,what='QP+KS',lpratio=5,valence=None,verbose=1, nelect = 0 fermie = kwargs.pop('fermie',0) - #consistency check - if not np.isclose(lattice.iku_kpoints,self.kpoints_iku).all(): - print(lattice.iku_kpoints) + #consistency check with lattice from YamboSaveDB + if len(lattice.kpts_iku)!=len(self.kpoints_iku): + print(len(lattice.kpts_iku),len(self.kpoints_iku)) + raise ValueError("The QP database is not consistent with the lattice") + if not np.isclose(lattice.kpts_iku,self.kpoints_iku).all(): + print(lattice.kpts_iku) print(self.kpoints_iku) raise ValueError("The QP database is not consistent with the lattice") diff --git a/yambopy/lattice.py b/yambopy/lattice.py index 9b69fc1d..900660c0 100644 --- a/yambopy/lattice.py +++ b/yambopy/lattice.py @@ -110,7 +110,7 @@ def get_path(kmesh,path,debug=False): #for all the kpoints in the path for index, disp, kpt in kpoints_in_path: bands_indexes.append( index ) - if debug: print ("%12.8lf "*3)%tuple(kpt), index + if debug: print(("%12.8lf "*3)%tuple(kpt), index) return np.array(bands_indexes) @@ -170,3 +170,29 @@ def point_matching(a,b,double_check=True,debug=False,eps=1e-8): raise ValueError('point a %d: %s is far away from points b %d: %s dist: %lf'%(ia,str(a[ia]),ib,str(b[ib]),dist)) return map_b_to_a + +def bravais_types(lats,alat_0): + """ + Determine Bravais lattice type of unit cell + + :: lats -> lattice vectors from YamboLatticeDB corresponding to lat + :: alat_0 -> lattice parameter from YamboLatticeDB corresponding to alat[0] + + More lattice types to be implemented + """ + from math import sqrt,cos,sin + + bravais_types = ['Hexagonal and Trigonal P','Orthorhombic P'] + + lats_ = lats/alat_0 + + if np.array_equal(lats_[0],[1.,0.,0.]): + + if np.allclose(lats_[1],[-0.5,sqrt(3.)/2.,0.]): + + if np.allclose(lats_[2],[0.,0.,lats_[2,2] ]): return bravais_types[0] + + if np.array_equal(lats_[1],[0.,lats_[1,1],0.]): + + if np.allclose(lats_[2],[0.,0.,lats_[2,2] ]): return bravais_types[1] + diff --git a/yambopy/plot/bandstructure.py b/yambopy/plot/bandstructure.py index 42bb3bee..3faa51f7 100644 --- a/yambopy/plot/bandstructure.py +++ b/yambopy/plot/bandstructure.py @@ -171,12 +171,11 @@ def add_kpath_labels(self,ax): ax.axvline(distance,c='k') self.kpath.set_xticks(ax) - def plot_ax(self,ax,xlim=None,ylim=None,ylabel='$\epsilon_{n\mathbf{k}}$ [eV]', alpha_weights=0.5,legend=False,**kwargs): + def plot_ax(self,ax,xlim=None,ylim=None,size=1.,ylabel='$\epsilon_{n\mathbf{k}}$ [eV]', alpha_weights=0.5,legend=False,**kwargs): """Receive an intance of matplotlib axes and add the plot""" import matplotlib.pyplot as plt kwargs = self.get_kwargs(**kwargs) fermie = kwargs.pop('fermie',self.fermie) - size = kwargs.pop('size',1) # Set color bands and weights c_bands = kwargs.pop('c_bands',None) diff --git a/yambopy/plot/plotting.py b/yambopy/plot/plotting.py index fceae3fd..112f53d5 100644 --- a/yambopy/plot/plotting.py +++ b/yambopy/plot/plotting.py @@ -1,5 +1,6 @@ -from matplotlib.patches import RegularPolygon +from matplotlib.patches import RegularPolygon,Rectangle from matplotlib.colors import to_rgba +from yambopy.lattice import bravais_types import numpy as np def add_fig_kwargs(func): @@ -33,6 +34,14 @@ def wrapper(*args, **kwargs): return fig return wrapper +def BZ_Wigner_Seitz(lattice,center=(0.,0.),orientation=np.radians(30),color='white',linewidth=2): + """ + Wrapper function to decide which BZ shape to show + """ + lat_type = bravais_types(lattice.lat,lattice.alat[0])[:3] + if lat_type=='Hex': return BZ_hexagon(lattice.rlat,center=center,orientation=orientation,color=color,linewidth=linewidth) + if lat_type=='Ort': return BZ_rectangle(lattice.rlat,color=color,linewidth=linewidth) + def BZ_hexagon(rlat,center=(0.,0.),orientation=np.radians(30),color='white',linewidth=2): """ Returns hexagonal borders of 2D Wigner-Seitz cells to aid in k/q-space plotting @@ -55,6 +64,26 @@ def BZ_hexagon(rlat,center=(0.,0.),orientation=np.radians(30),color='white',line return hexagon +def BZ_rectangle(rlat,color='white',linewidth=2): + """ + Returns square borders of 2D Wigner-Seitz cells to aid in k/q-space plotting + to be added with ax.add_patch(BZ_rectangle) + + - rlat: reciprocal lattice vectors from YamboLatticeDB + - color, linewidth are RegularPolygon parameters + """ + + # Reshape rlat + rlat = np.array([[rlat[0,0],rlat[0,1]],[rlat[1,0],rlat[1,1]]]) + + # Matplotlib patch + width, height = rlat[0,0], rlat[1,1] + origin = [-width/2.,-height/2.] + rectangle = Rectangle(origin,width,height,facecolor=to_rgba('white',0.),\ + edgecolor=to_rgba(color,1.),linewidth=linewidth) + + return rectangle + def shifted_grids_2D(k,b): """ Shift a 2D k/q-point in the adjacent BZs. From 14de64c22f0f032660f0d239eeda8727e2c5828f Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Tue, 31 May 2022 19:01:34 +0200 Subject: [PATCH 340/497] Small bug fixes and improvements in exciton-related plots; added bravais_types in lattice.py to determine lattice and BZ types from ns.db1 --- yambopy/dbs/excitondb.py | 90 +++++++++++++++++++++-------------- yambopy/dbs/qpdb.py | 9 ++-- yambopy/lattice.py | 25 ++++++++++ yambopy/plot/bandstructure.py | 25 ++++++---- yambopy/plot/plotting.py | 31 +++++++++++- 5 files changed, 130 insertions(+), 50 deletions(-) diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index b41a32eb..dae7b4f7 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -1,16 +1,13 @@ -# Copyrigh (c) 2018, Henrique Miranda -# All rights reserved. -# -# This file is part of the yambopy project -# -import os -from itertools import product -from yambopy import * -from cmath import polar + from yambopy.units import * -from yambopy.plot.plotting import add_fig_kwargs,BZ_hexagon +from yambopy.plot.plotting import add_fig_kwargs,BZ_Wigner_Seitz +from yambopy.plot.bandstructure import * from yambopy.lattice import replicate_red_kmesh, calculate_distances, get_path from yambopy.tools.funcs import gaussian, lorentzian +from yambopy.dbs.savedb import * +from yambopy.dbs.latticedb import * +from yambopy.dbs.electronsdb import * + class ExcitonList(): """ @@ -54,7 +51,7 @@ class YamboExcitonDB(YamboSaveDB): Exciton eigenvectors are arranged as eigenvectors[i_exc, i_kvc] Transitions are unpacked in table[ i_k, i_v, i_c, i_s_c, i_s_v ] (last two are spin indices) """ - def __init__(self,lattice,Qpt,eigenvalues,l_residual,r_residual,car_qpoint=None,q_cutoff=None,table=None,eigenvectors=None): + def __init__(self,lattice,Qpt,eigenvalues,l_residual,r_residual,spin_pol='no',car_qpoint=None,q_cutoff=None,table=None,eigenvectors=None): if not isinstance(lattice,YamboLatticeDB): raise ValueError('Invalid type for lattice argument. It must be YamboLatticeDB') @@ -68,7 +65,7 @@ def __init__(self,lattice,Qpt,eigenvalues,l_residual,r_residual,car_qpoint=None, self.q_cutoff = q_cutoff self.table = table self.eigenvectors = eigenvectors - #self.spin_pol = spin_pol + self.spin_pol = spin_pol @classmethod def from_db_file(cls,lattice,filename='ndb.BS_diago_Q1',folder='.'): @@ -98,6 +95,7 @@ def from_db_file(cls,lattice,filename='ndb.BS_diago_Q1',folder='.'): if 'Q-point' in list(database.variables.keys()): # Finite momentum car_qpoint = database.variables['Q-point'][:]/lattice.alat + if Qpt=="1": car_qpoint = np.zeros(3) #energies eig = database.variables['BS_Energies'][:]*ha2ev @@ -114,7 +112,11 @@ def from_db_file(cls,lattice,filename='ndb.BS_diago_Q1',folder='.'): table = table eigenvectors = eigenvectors - + spin_vars = [int(database.variables['SPIN_VARS'][:][0]), int(database.variables['SPIN_VARS'][:][1])] + if spin_vars[0] == 2 and spin_vars[1] == 1: + spin_pol = 'pol' + else: + spin_pol = 'no' # Check if Coulomb cutoff is present path_cutoff = os.path.join(path_filename.split('ndb',1)[0],'ndb.cutoff') q_cutoff = None @@ -124,7 +126,7 @@ def from_db_file(cls,lattice,filename='ndb.BS_diago_Q1',folder='.'): bare_qpg = bare_qpg[:,:,0]+bare_qpg[:,:,1]*I q_cutoff = np.abs(bare_qpg[0,int(Qpt)-1]) - return cls(lattice,Qpt,eigenvalues,l_residual,r_residual,q_cutoff=q_cutoff,car_qpoint=car_qpoint,table=table,eigenvectors=eigenvectors) + return cls(lattice,Qpt,eigenvalues,l_residual,r_residual,spin_pol,q_cutoff=q_cutoff,car_qpoint=car_qpoint,table=table,eigenvectors=eigenvectors) @property def unique_vbands(self): @@ -266,6 +268,7 @@ def exciton_bs(self,energies,path,excitons=(0,),debug=False): energies -> can be an instance of YamboSaveDB or YamboQBDB path -> path in reduced coordinates in which to plot the band structure exciton -> exciton index to plot + spin -> ?? """ if self.eigenvectors is None: raise ValueError('This database does not contain Excitonic states,' @@ -278,11 +281,12 @@ def exciton_bs(self,energies,path,excitons=(0,),debug=False): rep = list(range(-1,2)) kpoints_rep, kpoints_idx_rep = replicate_red_kmesh(kpoints,repx=rep,repy=rep,repz=rep) - band_indexes = get_path(kpoints_rep,path) + band_indexes = get_path(kpoints_rep,path,debug=debug) band_kpoints = kpoints_rep[band_indexes] band_indexes = kpoints_idx_rep[band_indexes] if debug: + import matplotlib.pyplot as plt for i,k in zip(band_indexes,band_kpoints): x,y,z = k plt.text(x,y,i) @@ -691,8 +695,6 @@ def arpes_intensity_interpolated(self,energies_db,path,excitons,lpratio=5,f=None #return exc_bands return - - def get_exciton_weights(self,excitons): """get weight of state in each band""" weights = np.zeros([self.nkpoints,self.mband]) @@ -711,7 +713,22 @@ def get_exciton_weights(self,excitons): if abs(sum_weights - 1) > 1e-3: raise ValueError('Excitonic weights does not sum to 1 but to %lf.'%sum_weights) return weights - + + def get_exciton_total_weights(self,excitons): + """get weight of state in each band""" + total_weights = np.zeros(self.nkpoints) + for exciton in excitons: + #get the eigenstate + eivec = self.eigenvectors[exciton-1] + #add weights + sum_weights = 0 + for t,kcv in enumerate(self.table): + k,c,v = kcv[0:3] + total_weights[k-1] += abs2(eivec[t]) + if abs(sum(total_weights) - 1) > 1e-3: raise ValueError('Excitonic weights does not sum to 1 but to %lf.'%sum_weights) + + return total_weights + def get_exciton_transitions(self,excitons): """get weight of state in each band""" # Double check the part of the array w_k_v_to_c @@ -755,7 +772,7 @@ def plot_exciton_2D_ax(self,ax,excitons,f=None,mode='hexagon',limfactor=0.8,**kw excitons -> list of exciton indexes to plot f -> function to apply to the exciton weights. Ex. f=log will compute the log of th weight to enhance the small contributions - mode -> possible values are 'hexagon' to use hexagons as markers for the + mode -> possible values are 'hexagon'/'square' to use hexagons/squares as markers for the weights plot and 'rbf' to interpolate the weights using radial basis functions. limfactor -> factor of the lattice parameter to choose the limits of the plot scale -> size of the markers @@ -767,6 +784,8 @@ def plot_exciton_2D_ax(self,ax,excitons,f=None,mode='hexagon',limfactor=0.8,**kw dlim = lim*1.1 filtered_weights = [[xi,yi,di] for xi,yi,di in zip(x,y,weights_bz_sum) if -dlim lattice vectors from YamboLatticeDB corresponding to lat + :: alat_0 -> lattice parameter from YamboLatticeDB corresponding to alat[0] + + More lattice types to be implemented + """ + from math import sqrt,cos,sin + + bravais_types = ['Hexagonal and Trigonal P','Orthorhombic P'] + + lats_ = lats/alat_0 + + if np.array_equal(lats_[0],[1.,0.,0.]): + + if np.allclose(lats_[1],[-0.5,sqrt(3.)/2.,0.]): + + if np.allclose(lats_[2],[0.,0.,lats_[2,2] ]): return bravais_types[0] + + if np.array_equal(lats_[1],[0.,lats_[1,1],0.]): + + if np.allclose(lats_[2],[0.,0.,lats_[2,2] ]): return bravais_types[1] diff --git a/yambopy/plot/bandstructure.py b/yambopy/plot/bandstructure.py index 30cf1f42..3faa51f7 100644 --- a/yambopy/plot/bandstructure.py +++ b/yambopy/plot/bandstructure.py @@ -108,6 +108,12 @@ def set_fermi(self,valence): self.fermie = np.max(self.bands[:,valence-1]) self.set_ylim(None) + def set_energy_offset(self,energy_offset): + """simple function to rigid-shift the bands + """ + self.fermie = energy_offset + self.set_ylim(None) + def set_xlim(self,xlim): self._xlim = xlim @@ -165,16 +171,14 @@ def add_kpath_labels(self,ax): ax.axvline(distance,c='k') self.kpath.set_xticks(ax) - def plot_ax(self,ax,xlim=None,ylim=None,ylabel='$\epsilon_{n\mathbf{k}}$ [eV]', - alpha_weights=0.5,legend=False,**kwargs): + def plot_ax(self,ax,xlim=None,ylim=None,size=1.,ylabel='$\epsilon_{n\mathbf{k}}$ [eV]', alpha_weights=0.5,legend=False,**kwargs): """Receive an intance of matplotlib axes and add the plot""" import matplotlib.pyplot as plt kwargs = self.get_kwargs(**kwargs) fermie = kwargs.pop('fermie',self.fermie) - size = kwargs.pop('size',1) # Set color bands and weights - c_bands = kwargs.pop('color_bands',None) + c_bands = kwargs.pop('c_bands',None) c_weights = kwargs.pop('c_weights',None) c_label = kwargs.pop('c_label',None) lw_label = kwargs.pop('lw_label',None) @@ -182,14 +186,12 @@ def plot_ax(self,ax,xlim=None,ylim=None,ylabel='$\epsilon_{n\mathbf{k}}$ [eV]', # Add option to plot lines or dots #linetype #dot symbol - # I choose a colormap for spin color_map = plt.get_cmap('seismic') - for ib,band in enumerate(self.bands.T): x = self.distances y = band-fermie - ax.plot(x,y,color=c_bands,lw=lw_label,**kwargs) + ax.plot(x,y,c=c_bands,lw=lw_label,label=c_label) # fill between if self.weights is not None: # and self.spin_proj is not None: dy = self.weights[:,ib]*size @@ -198,14 +200,19 @@ def plot_ax(self,ax,xlim=None,ylim=None,ylabel='$\epsilon_{n\mathbf{k}}$ [eV]', #ax.scatter(x,y,s=100,c=color_spin,cmap=color_map,vmin=0.0,vmax=1.0,edgecolors='none') # dot #if self.weights is not None: + # plt.plot(x,y)#,c=c_weights,size=dy,alpha=alpha_weights) # ax.scatter(x,y,c=c_weights,size=dy,alpha=alpha_weights) - kwargs.pop('label',None) + #kwargs.pop('label',None) self.set_ax_lim(ax,fermie=fermie,xlim=xlim,ylim=ylim) ax.set_ylabel(ylabel) self.add_kpath_labels(ax) - if legend: ax.legend() + if legend: + from collections import OrderedDict + handles, labels = plt.gca().get_legend_handles_labels() + by_label = OrderedDict(zip(labels, handles)) + ax.legend(by_label.values(), by_label.keys()) def plot_spin_ax(self,ax,xlim=None,ylim=None,ylabel='$\epsilon_{n\mathbf{k}}$[eV]',alpha_weights=0.5,spin_proj_bands=None,legend=False,**kwargs): """Receive an intance of matplotlib axes and add the plot""" diff --git a/yambopy/plot/plotting.py b/yambopy/plot/plotting.py index fceae3fd..112f53d5 100644 --- a/yambopy/plot/plotting.py +++ b/yambopy/plot/plotting.py @@ -1,5 +1,6 @@ -from matplotlib.patches import RegularPolygon +from matplotlib.patches import RegularPolygon,Rectangle from matplotlib.colors import to_rgba +from yambopy.lattice import bravais_types import numpy as np def add_fig_kwargs(func): @@ -33,6 +34,14 @@ def wrapper(*args, **kwargs): return fig return wrapper +def BZ_Wigner_Seitz(lattice,center=(0.,0.),orientation=np.radians(30),color='white',linewidth=2): + """ + Wrapper function to decide which BZ shape to show + """ + lat_type = bravais_types(lattice.lat,lattice.alat[0])[:3] + if lat_type=='Hex': return BZ_hexagon(lattice.rlat,center=center,orientation=orientation,color=color,linewidth=linewidth) + if lat_type=='Ort': return BZ_rectangle(lattice.rlat,color=color,linewidth=linewidth) + def BZ_hexagon(rlat,center=(0.,0.),orientation=np.radians(30),color='white',linewidth=2): """ Returns hexagonal borders of 2D Wigner-Seitz cells to aid in k/q-space plotting @@ -55,6 +64,26 @@ def BZ_hexagon(rlat,center=(0.,0.),orientation=np.radians(30),color='white',line return hexagon +def BZ_rectangle(rlat,color='white',linewidth=2): + """ + Returns square borders of 2D Wigner-Seitz cells to aid in k/q-space plotting + to be added with ax.add_patch(BZ_rectangle) + + - rlat: reciprocal lattice vectors from YamboLatticeDB + - color, linewidth are RegularPolygon parameters + """ + + # Reshape rlat + rlat = np.array([[rlat[0,0],rlat[0,1]],[rlat[1,0],rlat[1,1]]]) + + # Matplotlib patch + width, height = rlat[0,0], rlat[1,1] + origin = [-width/2.,-height/2.] + rectangle = Rectangle(origin,width,height,facecolor=to_rgba('white',0.),\ + edgecolor=to_rgba(color,1.),linewidth=linewidth) + + return rectangle + def shifted_grids_2D(k,b): """ Shift a 2D k/q-point in the adjacent BZs. From 74920b3de1d757cd2a8237a930a09dbe84404642 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Wed, 1 Jun 2022 23:10:37 +0200 Subject: [PATCH 341/497] bug in reading em1s database --- yambopy/dbs/em1sdb.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/yambopy/dbs/em1sdb.py b/yambopy/dbs/em1sdb.py index 8c248fbb..ce9a362a 100644 --- a/yambopy/dbs/em1sdb.py +++ b/yambopy/dbs/em1sdb.py @@ -87,7 +87,7 @@ def readDBs(self): for nq in range(self.nqpoints): #open database for each k-point - filename = "%s/%s_fragment_%d"%(self.save,self.filename,nq+1) + filename = "%s/%s_fragment_%d"%(self.em1s,self.filename,nq+1) try: database = Dataset(filename) except: From af2ec1b96c00f1176ff4bac4d0a91ae75c0ea949 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Thu, 2 Jun 2022 11:01:46 +0200 Subject: [PATCH 342/497] new plot options in em1s --- yambopy/dbs/em1sdb.py | 11 +++++++++++ 1 file changed, 11 insertions(+) diff --git a/yambopy/dbs/em1sdb.py b/yambopy/dbs/em1sdb.py index ce9a362a..08eeafd1 100644 --- a/yambopy/dbs/em1sdb.py +++ b/yambopy/dbs/em1sdb.py @@ -220,6 +220,17 @@ def plot(self,ax,ng1=0,ng2=0,volume=False,symm=True,**kwargs): ax.set_xlabel('$|q|$') ax.set_ylabel('$\epsilon^{-1}_{%d%d}(\omega=0)$'%(ng1,ng2)) + + def plot_em1s(self,ax,ng1=0,ng2=0,volume=False,symm=True,**kwargs): + ''' + Get epsilon_{0,0} = [1/(1+vX)]_{0,0} a function of |q| + ''' + x,y = self._geteq(volume=volume) + ax.plot(x,y.real,**kwargs) + ax.set_xlabel('$|q|$') + ax.set_ylabel('$\epsilon^{-1}_{%d%d}(\omega=0)$'%(ng1,ng2)) + + def __str__(self): s = "" s += "nqpoints: %d\n"%self.nqpoints From 78d4e1902128c3af6962e4d802a11e89a51c0e86 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 6 Jun 2022 11:25:31 +0200 Subject: [PATCH 343/497] Implemented scissor shift in bandstructure.py (nspin=1 case) --- yambopy/dbs/savedb.py | 8 +++++++ yambopy/plot/bandstructure.py | 41 +++++++++++++++++++++++++++++++++++ 2 files changed, 49 insertions(+) diff --git a/yambopy/dbs/savedb.py b/yambopy/dbs/savedb.py index 8a979d8e..c3f8967e 100644 --- a/yambopy/dbs/savedb.py +++ b/yambopy/dbs/savedb.py @@ -146,6 +146,14 @@ def nbands(self): _,_,nbands = self.eigenvalues.shape return nbands + @property + def nbandsv(self): + return int(self.electrons/self.spin_degen) + + @property + def nbandsc(self): + return int(self.nbands - self.nbandsv) + @property def nkpoints(self): return len(self.kpts_iku) diff --git a/yambopy/plot/bandstructure.py b/yambopy/plot/bandstructure.py index 3faa51f7..f94a5788 100644 --- a/yambopy/plot/bandstructure.py +++ b/yambopy/plot/bandstructure.py @@ -29,6 +29,47 @@ def exagerate_differences(ks_ebandsc,ks_ebandsp,ks_ebandsm,d=0.01,exagerate=5): return ks_ebandsc,ks_ebandsp,ks_ebandsm +def apply_scissor_shift(eigenvalues,scissor,n_val): + """ + Apply scissor shift to band structure + + Input: + :: eigenvalues -> np array of dimensions (Nk,Nb) or (Ns,Nk,Nb) + :: scissor -> [shift, stretch_cond, stretch_val] + :: n_val -> number of valence bands + + NB: make sure eigenvalues and scissor have same units! + + Returns shifted eigenvalues + """ + from copy import deepcopy + + # Dimensionality including spin + # In this case reshape/concatenate to get (Nkponts,Nbands) array + if len(eigenvalues.shape)==3: + Nspin, Nkpoints, Nbands = eigenvalues.shape + if Nspin>1: raise NotImplementedError("Scissor for spin-polarised bands not yet implemented.") + else: eigen_to_shift = deepcopy(eigenvalues[0]) + # If original dimensionality is (Nkpoints,Nbands) work with original array + else: + Nkpoints, Nbands = eigenvalues.shape + eigen_to_shift = deepcopy(eigenvalues) + + # Actual scissor operator code + aux = np.zeros((Nkpoints,Nbands)) + top_v, bottom_c = eigen_to_shift[:,n_val-1], eigen_to_shift[:,n_val] + ind_k_dir_gap = np.argmin(bottom_c-top_v) + ev_max, ec_min = top_v[ind_k_dir_gap], bottom_c[ind_k_dir_gap] + + for ib in range( Nbands ): + if ib Date: Mon, 6 Jun 2022 11:32:47 +0200 Subject: [PATCH 344/497] Implemented scissor shift in bandstructure.py (nspin=1 case) --- yambopy/dbs/electronsdb.py | 7 ++++-- yambopy/dbs/savedb.py | 10 ++++++++- yambopy/plot/bandstructure.py | 41 +++++++++++++++++++++++++++++++++++ 3 files changed, 55 insertions(+), 3 deletions(-) diff --git a/yambopy/dbs/electronsdb.py b/yambopy/dbs/electronsdb.py index 70a9f292..45d69d57 100644 --- a/yambopy/dbs/electronsdb.py +++ b/yambopy/dbs/electronsdb.py @@ -262,12 +262,16 @@ def setFermiFixed(self,broad=1e-5): def energy_gaps(self,GWshift=0.): """ - Calculate the enegy of the gap (by Fulvio Paleari) + Calculate the enegy of the gap and apply custom rigid shift """ eiv = self.eigenvalues nv = self.nbandsv nc = self.nbandsc + # First apply shift if there is one + eiv[:,nv:]+=GWshift + + # Then compute gaps homo = np.max(eiv[:,nv-1]) lumo = np.min(eiv[:,nv]) Egap = lumo-homo @@ -275,7 +279,6 @@ def energy_gaps(self,GWshift=0.): if k[nv-1]==homo: lumo_dir=k[nv] Edir = lumo_dir-homo - eiv[:,nv:]+=GWshift print('DFT Energy gap: %s eV'%Egap) print('DFT Direct gap: %s eV'%Edir) diff --git a/yambopy/dbs/savedb.py b/yambopy/dbs/savedb.py index 86c682e6..cc3cd666 100644 --- a/yambopy/dbs/savedb.py +++ b/yambopy/dbs/savedb.py @@ -146,6 +146,14 @@ def nbands(self): _,_,nbands = self.eigenvalues.shape return nbands + @property + def nbandsv(self): + return int(self.electrons/self.spin_degen) + + @property + def nbandsc(self): + return int(self.nbands - self.nbandsv) + @property def nkpoints(self): return len(self.kpts_iku) @@ -322,7 +330,7 @@ def get_path(self,path,kpts=None,debug=False): for index, disp, kpt in kpoints_in_path: bands_kpoints.append( kpt ) bands_indexes.append( index ) - if debug: print ("%12.8lf "*3)%tuple(kpt), index + if debug: print(("%12.8lf "*3)%tuple(kpt), index) self.bands_kpoints = bands_kpoints self.bands_indexes = bands_indexes diff --git a/yambopy/plot/bandstructure.py b/yambopy/plot/bandstructure.py index 3faa51f7..f94a5788 100644 --- a/yambopy/plot/bandstructure.py +++ b/yambopy/plot/bandstructure.py @@ -29,6 +29,47 @@ def exagerate_differences(ks_ebandsc,ks_ebandsp,ks_ebandsm,d=0.01,exagerate=5): return ks_ebandsc,ks_ebandsp,ks_ebandsm +def apply_scissor_shift(eigenvalues,scissor,n_val): + """ + Apply scissor shift to band structure + + Input: + :: eigenvalues -> np array of dimensions (Nk,Nb) or (Ns,Nk,Nb) + :: scissor -> [shift, stretch_cond, stretch_val] + :: n_val -> number of valence bands + + NB: make sure eigenvalues and scissor have same units! + + Returns shifted eigenvalues + """ + from copy import deepcopy + + # Dimensionality including spin + # In this case reshape/concatenate to get (Nkponts,Nbands) array + if len(eigenvalues.shape)==3: + Nspin, Nkpoints, Nbands = eigenvalues.shape + if Nspin>1: raise NotImplementedError("Scissor for spin-polarised bands not yet implemented.") + else: eigen_to_shift = deepcopy(eigenvalues[0]) + # If original dimensionality is (Nkpoints,Nbands) work with original array + else: + Nkpoints, Nbands = eigenvalues.shape + eigen_to_shift = deepcopy(eigenvalues) + + # Actual scissor operator code + aux = np.zeros((Nkpoints,Nbands)) + top_v, bottom_c = eigen_to_shift[:,n_val-1], eigen_to_shift[:,n_val] + ind_k_dir_gap = np.argmin(bottom_c-top_v) + ev_max, ec_min = top_v[ind_k_dir_gap], bottom_c[ind_k_dir_gap] + + for ib in range( Nbands ): + if ib Date: Mon, 6 Jun 2022 12:21:50 +0200 Subject: [PATCH 345/497] Fixed bug in xml kpoint expansion --- qepy/pwxml.py | 21 ++++++++++++--------- yambopy/dbs/savedb.py | 2 +- 2 files changed, 13 insertions(+), 10 deletions(-) diff --git a/qepy/pwxml.py b/qepy/pwxml.py index 7003e122..95bad2de 100644 --- a/qepy/pwxml.py +++ b/qepy/pwxml.py @@ -513,25 +513,28 @@ def read_symmetries(self): """ Read symmetry operations from data-file-schema.xml - NB: Most likely not working with symmorphic symmetries + Works for ibrav>0 + + NB: data-file-schema.xml has nrot and nsym with nsym Date: Mon, 6 Jun 2022 12:24:57 +0200 Subject: [PATCH 346/497] Fixed bug in xml kpoint expansion --- qepy/pwxml.py | 21 ++++++++++++--------- 1 file changed, 12 insertions(+), 9 deletions(-) diff --git a/qepy/pwxml.py b/qepy/pwxml.py index 7003e122..95bad2de 100644 --- a/qepy/pwxml.py +++ b/qepy/pwxml.py @@ -513,25 +513,28 @@ def read_symmetries(self): """ Read symmetry operations from data-file-schema.xml - NB: Most likely not working with symmorphic symmetries + Works for ibrav>0 + + NB: data-file-schema.xml has nrot and nsym with nsym Date: Thu, 9 Jun 2022 19:02:32 +0200 Subject: [PATCH 347/497] Fixed missing time reversal in symmetry expansion of pwxml --- qepy/pwxml.py | 23 ++++++++++++++++++----- yambopy/dbs/electronsdb.py | 2 +- 2 files changed, 19 insertions(+), 6 deletions(-) diff --git a/qepy/pwxml.py b/qepy/pwxml.py index 95bad2de..309130f2 100644 --- a/qepy/pwxml.py +++ b/qepy/pwxml.py @@ -523,28 +523,41 @@ def read_symmetries(self): #nsym nrot = int(self.datafile_xml.findall("output/symmetries/nrot")[0].text.strip()) self.nsym = int(self.datafile_xml.findall("output/symmetries/nsym")[0].text.strip()) + no_t_rev = ( self.datafile_xml.findall("input/symmetry_flags/no_t_rev")[0].text.strip() == "true" ) + self.nsym_with_trev = 2*self.nsym # data - sym_red = np.zeros((self.nsym,3,3)) - symmetries = self.datafile_xml.findall("output/symmetries/symmetry/rotation") - symmetries = symmetries[:self.nsym] + if not no_t_rev: sym_red = np.zeros((self.nsym_with_trev,3,3)) + else: sym_red = np.zeros((self.nsym,3,3)) + symmetries = self.datafile_xml.findall("output/symmetries/symmetry/rotation") # All rotations + symmetries = symmetries[:self.nsym] # Retain only point group symmetries with no trev #sym_info = self.datafile_xml.findall("output/symmetries/symmetry/info") #NB: sym_info[:].attrib['class'] contains irrep names if found - #read (non-symmorphic) symmetris + #read (non-symmorphic) symmetries for i in range(self.nsym): sym = np.array( [float(x) for x in symmetries[i].text.strip().split()] ).reshape(3,3) sym_red[i] = sym.T # symmetries are saved as the transposed in the .xml self.sym_red = sym_red.astype(int) + #convert to c.c. self.sym_car = self.sym_red_car() + #check for time reversal and apply it to sym_car + if not no_t_rev: self.apply_t_rev() + + def apply_t_rev(self): + """ + Add T*S rotation matrices + """ + for n in range(self.nsym,self.nsym_with_trev): self.sym_car[n]=-1*self.sym_car[n-self.nsym] + def sym_red_car(self): """ Transform symmetry ops. in Cartesian coordinates """ lat = np.array(self.cell) - sym_car = np.zeros([self.nsym,3,3],dtype=float) + sym_car = np.zeros([len(self.sym_red),3,3],dtype=float) for n,s in enumerate(self.sym_red): sym_car[n] = np.dot( np.linalg.inv(lat), np.dot(s, lat ) ).T return sym_car diff --git a/yambopy/dbs/electronsdb.py b/yambopy/dbs/electronsdb.py index 45d69d57..bb74428f 100644 --- a/yambopy/dbs/electronsdb.py +++ b/yambopy/dbs/electronsdb.py @@ -252,7 +252,7 @@ def setFermiFixed(self,broad=1e-5): weights = self.weights_ibz nkpoints = self.nkpoints_ibz - nbands = self.nelectrons/self.spin_degen + nbands = int(self.nelectrons/self.spin_degen) #top of valence top = np.max(eigenvalues[:,nbands]) #bottom of conduction From 3b671b0ef095715f21f4654f266d5423306c7ed6 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Thu, 9 Jun 2022 19:03:14 +0200 Subject: [PATCH 348/497] Fixed missing time reversal in symmetry expansion of pwxml --- qepy/pwxml.py | 23 ++++++++++++++++++----- 1 file changed, 18 insertions(+), 5 deletions(-) diff --git a/qepy/pwxml.py b/qepy/pwxml.py index 95bad2de..309130f2 100644 --- a/qepy/pwxml.py +++ b/qepy/pwxml.py @@ -523,28 +523,41 @@ def read_symmetries(self): #nsym nrot = int(self.datafile_xml.findall("output/symmetries/nrot")[0].text.strip()) self.nsym = int(self.datafile_xml.findall("output/symmetries/nsym")[0].text.strip()) + no_t_rev = ( self.datafile_xml.findall("input/symmetry_flags/no_t_rev")[0].text.strip() == "true" ) + self.nsym_with_trev = 2*self.nsym # data - sym_red = np.zeros((self.nsym,3,3)) - symmetries = self.datafile_xml.findall("output/symmetries/symmetry/rotation") - symmetries = symmetries[:self.nsym] + if not no_t_rev: sym_red = np.zeros((self.nsym_with_trev,3,3)) + else: sym_red = np.zeros((self.nsym,3,3)) + symmetries = self.datafile_xml.findall("output/symmetries/symmetry/rotation") # All rotations + symmetries = symmetries[:self.nsym] # Retain only point group symmetries with no trev #sym_info = self.datafile_xml.findall("output/symmetries/symmetry/info") #NB: sym_info[:].attrib['class'] contains irrep names if found - #read (non-symmorphic) symmetris + #read (non-symmorphic) symmetries for i in range(self.nsym): sym = np.array( [float(x) for x in symmetries[i].text.strip().split()] ).reshape(3,3) sym_red[i] = sym.T # symmetries are saved as the transposed in the .xml self.sym_red = sym_red.astype(int) + #convert to c.c. self.sym_car = self.sym_red_car() + #check for time reversal and apply it to sym_car + if not no_t_rev: self.apply_t_rev() + + def apply_t_rev(self): + """ + Add T*S rotation matrices + """ + for n in range(self.nsym,self.nsym_with_trev): self.sym_car[n]=-1*self.sym_car[n-self.nsym] + def sym_red_car(self): """ Transform symmetry ops. in Cartesian coordinates """ lat = np.array(self.cell) - sym_car = np.zeros([self.nsym,3,3],dtype=float) + sym_car = np.zeros([len(self.sym_red),3,3],dtype=float) for n,s in enumerate(self.sym_red): sym_car[n] = np.dot( np.linalg.inv(lat), np.dot(s, lat ) ).T return sym_car From 08e9f010b15c526edbfabb1742ce140b71ee62fa Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Fri, 10 Jun 2022 10:54:27 +0200 Subject: [PATCH 349/497] Changed version number --- dist/yambopy-1-py3.6.egg | Bin 430867 -> 0 bytes dist/yambopy-1-py3.8.egg | Bin 523675 -> 0 bytes setup.py | 2 +- 3 files changed, 1 insertion(+), 1 deletion(-) delete mode 100644 dist/yambopy-1-py3.6.egg delete mode 100644 dist/yambopy-1-py3.8.egg diff --git a/dist/yambopy-1-py3.6.egg b/dist/yambopy-1-py3.6.egg deleted file mode 100644 index 8e7f0dd5000a38e5ba70d82616f782eb23b9c21e..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 430867 zcmaI71CVXavNhVaZQI6f+qP}nwryj#ZQHhO+ueKj>+e7BzvtW&@m|Erh_zPCtellq znKf!;mAn)%2nqlI00e-L#hT(DOQA4$KmdT$A3^;2S42#VRzg-(j$U5sUtd(>`(=R` z5khZ$A~`JwY)S49a!H5?6;@OVLl5P_%35+vHX`5Hc%$e|(OLIwPV#Q^T>nCfXzLFh zM37*-pgv9ZRLm=YaydKMx?M0RE*{}b)C7u_nR5)Osw+W^)B^kgVi0k~hzX^gyj*x- z>q`VR-KOF=kN*tjB?DhANVz&%RE$|ym_MNEeOKRIa+__&DsD3^*O%6vB14ppHfDd( z*FPs!8(=W7;znDnm8)HSnh#QFunR2^kfJb+>v1!8ZB&o!)q-|3w+5Z$(QV;-8(u%I zSd^NU-NusP#rb02` zFU3Va6xDVDLO}>QNvTg!1o)}bMHBD>h)3of=2SWl4=`4ZAe7~3%$K3%dTEZ7cqFip$`|y2%;>`HEv9J=SY>I>Y;CB219Lt)z!oe9S z^Q~;@R3*@6KV4$N8Kic`U6~Hmlt$#|ahfJLo0Q_jsS7p9Qb_s>DRkv*WZu1N3kqqB zix65m!=55aVI>Mq{w1CW&CC64oL$_mpPvt9N^4qgtzPaf+}{hSgdo6afyM;!0=XJn zlYN}v5P0RdQ1Lc@>0=`rv*#=1IDA3uuod?J&)OPPEPm(iZ*gm-fC9y`%6-)cg>k_t z2N*GBX}>gdi{{MC$ST?vuli*}elJT>xbmU$(&e?ry)M`(@GSI1_M5kd#|VEG9?P92 zmP;vJSY%FgFw(XM!1%tdm_NEn7xe-@6&myr^dU1q%J#dd);14{99fCWv3#gy#e=*k zp`s&#n*EoMQqDVwp&v{#&^h0KN+Ot2wu3orZ4ZyhpsGA$+kQ_Kp?b6vqyPFfaXKKMhd;0F3{%;bi1! zVejlj?_pqLXlL)S&28nhDVn(ZOnp+O2q?`j?ntHO6?slITH7hr;6Oya&Z9Mo1tf$- zj^NKoKx)hO?bGR%O8}UV*wtBXl0s{Ux6S}~s%zPDGOnlfGbqRNs)YNBvogHSOQwMxS{@wWyo z5(qeL10uJ{akLFbUk#f-%{Ud|p`{Z`<>YS*v-Jk5%TS*ZO<4QwU+5ua9>ipcwV;=H zjy^iL=eJ$CYF()V+>aoFrAuM3BKU z>H6(E58vT1)@s|{q{c;O*CKGT zgCRmm?~M~v$BmH&U76HD488n(S(PbhIWJTM(uvYZiS>i73Ze>_rOoHj_&Cx6FdXvn z7z0+t`FH9_Ye^CmKv>cY*Q%4ar6QCq^hRAO5VT*i4%)8I%Q=9a`0|lfu4q zg?-lu0y+3Pu(A+6v(aa%wKf4@2722>pt~{`d}<6l8mBmIrH0&cXiH`gngNblQbvl_ zySnW;E#7{ZYS2N!5y3=%`aw4JffZ$IFsc!8q?qUsI+9V(&1a5M{Pj*@N2jsxEb^*B12XeWzL{@UqgbeE(HKTJz0MmbHycx zPSB=i4VK_N)gK&+A@rJ<=_JvR>PFh$uVWS53dG5S#U*OMXih}@z{95M{hiBzI&lQx zGtzI;D9J9q(_AKyj+`&j-_!H-PTem}w9l>*GTk2SV{+mzQ4sBsDGM{&4QQb6jwQU* zgy6vnhc~hX&$IOh0mOPu@K>S$O0+1_Ta-KM0$b~)l|pM9EU;3D#n%yy;dBX-k-k50 zw6!C4316E@`J3C3Q!~hJUzSL=#1;u`I4ogH@&iXXXm~C%M<={_I!2CFP`JI3k>!A$ z5cxJyTA@^AIIKPlro>z3sRmZ|8ftS@--C8x&^a^E+%^+Hp6LA~w}|T*eA$WBb^|HC z$gi0Gi@c;e4iT(vVQZF-@_y2@_ujeJWOnUwOoq%x(Ji*8Gcr{ULP%bl202OQ}B{AkT_=l-{uX+kZC=Y-$!v*98 zIfEciF9P=h8z)G2tjXft&gl!3flq8wQk@O5{?fib(Lu8X$9cvDwqt?`V+%|u8=b=| z%nE=D1fc-|Y$^@qtqjV+0$FTP1!_HR{%Yq{_-~p1R-|>xo23v8@#K*SNP$+278fZH zE&N)z7C*xfc|iO9MR>9a!(1XhtWodFvYqScoPMprCI;gHoa)(AAp+qyrX1!M-t+X- zw>a<%kn&UtvzAJ~1i}y2-pzO=2)YqOBzCu}d&`phF*q!jE<)0j)AO3q%kS8xd}UM6 zV}YwfpSIbWlUCeUkkxvOL3rEIEC|`70_L7mc-2#X6V5z-?7e23pndU?t7M0VCsvL= z@B8b5fdLCeK{4twL;?vRvLG61K_vk$G{@eRr}8^MMKBNyQUZenbyI`51%y1aBtiF< zE*F;RhCZD|hfRMiQ3`=6AocWkmC!WCh{wt7fHA{y`p$H$9N z8}wSZ!&Idtip85Q@(mkNpBCKjB*sme+oNnW;ADDS>;e>fS|rsv%>rBj(#CGo(eksw z#+8|_LLNKV+?Yv8E(K6(DBHl77Sjr1nAr8Wz|-Qe^~70bNz#6AR`Wl+SMhvb@^r)5 zakGVSgKX4u%T8%#16RF1Uz=>IR#g6L>YsI8Yrpfg_9KF|KZ@m~5l(E-Y?we^SF4}^ z9pf6X;^TYxBEHjS*H(7nL5&|lsKFky4)uy9!l>4VeJC_lK$p{w2#|aBg|#xHIH5LS zrs@IUpEHB>VYP@et$WPLICqmPNAi5QfoqOz^ybh|Gh?Y>@C52{!My^wp6MsD=D-eT z0gpr@*?XPE4yinpLO|#Pvg+A;n~>YiLyt{7V(y{smV!a)Pf)a^1u8_HbQ#AWREbo% zJX;w;7{P>PNsAPhm4f+%)Ar0|W;0hY(VTLd5sQXAn~Q#feJ8yfglCOt$5kK= zhBhobCKgvIMYbwi47GU@c)=E(x|BfCD)R*V?UIK04G9jxWNtv4%I&KC0hh^{^5n^c zLRxhM+l4a(4=`>(;GB2z3`L^?4S^u+14zJUb>Oc9@EzYEKlGU1?fd6uT9d?g&jSOK`_;Co>U@acC zyiH}fm942drD|Gor8?yc{S1N*lq9lju{X9^YxHBrT6X!W>4Y7(v7A%+Ble&?d6epL zJ7b&YvHqT1d@MG>vTY9OZ{_9$P^_4wK~$>tdf9snEgN4AT1d;}B8_7{t9v6>RlI1s zNdsQ$J18%p^n)Y5%kG3m^aNO^{Oj4btS*NPMI#X^yk`8((mj6+3*}szp7U@1;5|*k zIWU4d1nbu>*_$qUP_A{P{C{!+V z6Nnpd`2EK&s^!VZzvPAcj`TluI!csC@%7g@-#czeCb~*Bj~)p$r{v{ljQY=V{cTci5t2@X zPL2%6N!a1$seWGkHE@i48g7xGJ22NiC=^Gkpgqr7MNu<#G^4R~({DV9Z9BZFr`K}< z*XG9rPKXFrh@gcc{W81

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z_Q&qzc#n8U5Ss?(-w;^A0IRCuTFkT#8yFh}1y}!Dy&*N&NBj7}&jql5!EInLW#uh@^N9}mMF;|~1zs2~4El$|I1+nC zN2uIw#iFEgb96a&#yJ628R()n?=-6gHww2%WBpy8AyPOG#A4up-v*?mA`E9DiAJHi zjo7kcd$py%KTjgTYD5ywH_&YsAs2zTd4tC|+zP^avnXq?LId;!dkzFs?{I-&oRq+w~t{BXJPakDdjreT*8Qx^S+QpiIu#T|;0iynvnZ%XMloD_DOR<<6*mg!A_NQn%Y!TyB&j{%OSA(gtavoR^eb=rg2kGG7LdK*aZ;QvBj9j? zYX^q?%^i;E@^oY1TsrtY0WLJ#E7-8$178znzITfKu>p*6!^UE<5-fS|z#NS-8c_!G zW4!3`Aja?xJCS|{bodpPxN>02aADB3T@X7sejWd5KXMojHty@r9DTyQ9n9Yt7xXkx;OvH3;9=7&Ry)H# zQRfS@1!Q>j;NS4YLiCP648QLS&%nRLip8+Mf;WTx{TQfjFu&km ze8eKruHs3|*C4T*g9Q=)rXd!@}FMMUD9#|E2|23wLkxYJuZ>7uKyA1B)Z<*ON~OhYSdWzxi+y GLHIu-e^D_2 diff --git a/setup.py b/setup.py index dbcc05d2..2ca56a85 100644 --- a/setup.py +++ b/setup.py @@ -29,7 +29,7 @@ if __name__ == '__main__': setup(name='yambopy', - version='1', + version='0.2.0', description='Pre-Postprocessing and automatic workflows for Yambo (and Quantum Espresso).', author='Henrique Miranda, Alejandro Molina Sanchez, Fulvio Paleari, Alexandre Morlet', author_email='fulvio.paleari90@gmail.com', From e245d58c0f68e448300eca322f8d6e463f53b02a Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Fri, 10 Jun 2022 10:55:01 +0200 Subject: [PATCH 350/497] Changed version number --- setup.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/setup.py b/setup.py index dbcc05d2..2ca56a85 100644 --- a/setup.py +++ b/setup.py @@ -29,7 +29,7 @@ if __name__ == '__main__': setup(name='yambopy', - version='1', + version='0.2.0', description='Pre-Postprocessing and automatic workflows for Yambo (and Quantum Espresso).', author='Henrique Miranda, Alejandro Molina Sanchez, Fulvio Paleari, Alexandre Morlet', author_email='fulvio.paleari90@gmail.com', From 384e252c744225c555ebeba1fb16c6b8fe98df55 Mon Sep 17 00:00:00 2001 From: "fpalearii@corvina.fisica.unimo.it" Date: Mon, 20 Jun 2022 15:10:53 +0200 Subject: [PATCH 351/497] Starting branch to read upf --- qepy/__init__.py | 1 + qepy/pseudos/__init__.py | 0 qepy/pseudos/ppupf.py | 27 +++++++++++++++++++++++++++ 3 files changed, 28 insertions(+) create mode 100644 qepy/pseudos/__init__.py create mode 100644 qepy/pseudos/ppupf.py diff --git a/qepy/__init__.py b/qepy/__init__.py index 4a6db2d6..93913be0 100644 --- a/qepy/__init__.py +++ b/qepy/__init__.py @@ -31,3 +31,4 @@ class qepyenv(): from .unfolding import * from .unfoldingyambo import * from .supercell import * +from .pseudos.ppupf import * diff --git a/qepy/pseudos/__init__.py b/qepy/pseudos/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/qepy/pseudos/ppupf.py b/qepy/pseudos/ppupf.py new file mode 100644 index 00000000..4e79dea6 --- /dev/null +++ b/qepy/pseudos/ppupf.py @@ -0,0 +1,27 @@ +# +# This file is part of yambopy +# +import xml.etree.ElementTree as ET +from re import findall +import numpy as np + +HatoeV = 27.2107 + +class PPUPF(): + # This class reads pseudopotentials in UPF format + """ Class to read a pseudopotential file in UPF format. + + So far only NC case implemented. + """ + + def __init__(self,filename): + + self.filename = filename + + self.read_datafile() + + def read_datafile(self): + """ + Read data from UPF file + """ + self.ppfile_upf = ET.parse( self.filename ).getroot() From 363ad1274348a268c23a24ffab4e0d44e6eeb327 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 20 Jun 2022 19:04:55 +0200 Subject: [PATCH 352/497] Implemented interface to upf pseudos in qepy. Local and nonlocal partscan be set to zero --- qepy/__init__.py | 2 +- qepy/pseudos/__init__.py | 0 qepy/pseudos/ppupf.py | 27 --------------------------- setup.py | 1 + 4 files changed, 2 insertions(+), 28 deletions(-) delete mode 100644 qepy/pseudos/__init__.py delete mode 100644 qepy/pseudos/ppupf.py diff --git a/qepy/__init__.py b/qepy/__init__.py index 93913be0..ed9a2870 100644 --- a/qepy/__init__.py +++ b/qepy/__init__.py @@ -31,4 +31,4 @@ class qepyenv(): from .unfolding import * from .unfoldingyambo import * from .supercell import * -from .pseudos.ppupf import * +from .upf_interface.ppupf import * diff --git a/qepy/pseudos/__init__.py b/qepy/pseudos/__init__.py deleted file mode 100644 index e69de29b..00000000 diff --git a/qepy/pseudos/ppupf.py b/qepy/pseudos/ppupf.py deleted file mode 100644 index 4e79dea6..00000000 --- a/qepy/pseudos/ppupf.py +++ /dev/null @@ -1,27 +0,0 @@ -# -# This file is part of yambopy -# -import xml.etree.ElementTree as ET -from re import findall -import numpy as np - -HatoeV = 27.2107 - -class PPUPF(): - # This class reads pseudopotentials in UPF format - """ Class to read a pseudopotential file in UPF format. - - So far only NC case implemented. - """ - - def __init__(self,filename): - - self.filename = filename - - self.read_datafile() - - def read_datafile(self): - """ - Read data from UPF file - """ - self.ppfile_upf = ET.parse( self.filename ).getroot() diff --git a/setup.py b/setup.py index dbcc05d2..954b9d0e 100644 --- a/setup.py +++ b/setup.py @@ -13,6 +13,7 @@ 'yambopy.gkkp', 'yambopy.flow', 'qepy', + 'qepy.upf_interface', 'qepy.data.pseudos', 'schedulerpy', 'yamboparser', From 5b37ac8dca218c8060c62778ea1f7940dceece50 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 20 Jun 2022 19:06:42 +0200 Subject: [PATCH 353/497] added PP submodule --- qepy/upf_interface/__init__.py | 0 qepy/upf_interface/ppupf.py | 143 +++++++++++++++++++++++++++++++++ 2 files changed, 143 insertions(+) create mode 100644 qepy/upf_interface/__init__.py create mode 100644 qepy/upf_interface/ppupf.py diff --git a/qepy/upf_interface/__init__.py b/qepy/upf_interface/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/qepy/upf_interface/ppupf.py b/qepy/upf_interface/ppupf.py new file mode 100644 index 00000000..6387c833 --- /dev/null +++ b/qepy/upf_interface/ppupf.py @@ -0,0 +1,143 @@ +# +# This file is part of yambopy +# +import xml.etree.ElementTree as ET +from re import findall +import numpy as np +from yambopy.tools.string import marquee + +class PPUPF(): + """ + Class to read a pseudopotential file in UPF format. + + Reads basic info and the LOCAL and NONLOCAL grids. Both grids + can be set to zero with the relevant function. A new pseudo file will be saved. + + So far only NC case implemented. + """ + + def __init__(self,filename): + + self.filename = filename + self.ppfile_upf = ET.parse( filename ).getroot() + + self.read_header() + + if not self.pseudo_type=="NC": + raise NotImplementedError("PP is %s. Only NC pseudos implemented so far."%self.pseudo_type) + + # Mesh: PP_R and PP_RAB (not read) + + self.read_PP_local() + + self.read_PP_nonlocal() + + + def read_header(self): + """ + Read PP_header + """ + XML_el = "PP_HEADER" + + self.element = self.ppfile_upf.findall(XML_el)[0].get("element").strip() + self.pseudo_type = self.ppfile_upf.findall(XML_el)[0].get("pseudo_type").strip() + self.number_of_proj = self.ppfile_upf.findall(XML_el)[0].get("number_of_proj").strip() + + def read_PP_local(self): + """ + Read values of Vloc on PP mesh + """ + XML_el = "PP_LOCAL" + + vloc_size = int(self.ppfile_upf.findall(XML_el)[0].get("size").strip()) + vloc_clmn = int(self.ppfile_upf.findall(XML_el)[0].get("columns").strip()) + self.vloc = self.ppfile_upf.findall(XML_el)[0].text + + def read_PP_nonlocal(self): + """ + Read beta projectors (nonlocal part of PP) + """ + XML_el = "PP_NONLOCAL/PP_BETA." + nproj = int(self.number_of_proj) + + KB_sizes, KB_clmns = [], [] + self.betas = [] + for iproj in range(nproj): + KB_sizes.append( int(self.ppfile_upf.findall(XML_el+"%d"%(iproj+1))[0].get("size").strip()) ) + KB_clmns.append( int(self.ppfile_upf.findall(XML_el+"%d"%(iproj+1))[0].get("columns").strip()) ) + self.betas.append( self.ppfile_upf.findall(XML_el+"%d"%(iproj+1))[0].text ) + + def copy_pseudo_file(self,tag='copy'): + """ + Copy pseudo file + """ + import shutil + + if self.filename[-3:]=='upf': ext = '.upf' + if self.filename[-3:]=='UPF': ext = '.UPF' + new_pp_name = self.filename[:-4]+'_'+tag+ext + + shutil.copyfile(self.filename, new_pp_name) + + self.new_pp_name = new_pp_name + new_ppupf = ET.parse(new_pp_name) + + return new_ppupf + + def modify_data_string(self,data_string): + """ + Identify numbers in the data string and set them to zero + """ + import re + from copy import deepcopy + + new_string = deepcopy(data_string) + + new_string = re.sub('\d', '0', new_string) + + return new_string + + def set_vloc_to_zero(self): + """ + We remove the local part of the pseudo by setting the projectors + to zero. + + Saved in 'filename_novloc.UPF' + """ + new_upf = self.copy_pseudo_file(tag='novloc') + + XML_el = "PP_LOCAL" + + new_vloc = self.modify_data_string(self.vloc) + new_upf.findall(XML_el)[0].text = new_vloc + + new_upf.write(self.new_pp_name) + + def set_betas_to_zero(self): + """ + We remove the nonlocal part of the pseudo by setting the projectors + to zero. + + Saved in 'filename_noproj.UPF' + """ + new_upf = self.copy_pseudo_file(tag='noproj') + + XML_el = "PP_NONLOCAL/PP_BETA." + nproj = int(self.number_of_proj) + + for iproj in range(nproj): + new_beta = self.modify_data_string(self.betas[iproj]) + new_upf.findall(XML_el+"%d"%(iproj+1))[0].text = new_beta + + new_upf.write(self.new_pp_name) + + def __str__(self): + lines = []; app = lines.append + app(marquee(self.__class__.__name__)) + app("Pseudopotential: %s"%self.filename) + app("Element : %s"%self.element) + app("Pseudo type : %s"%self.pseudo_type) + app("Number of projectors: %s"%self.number_of_proj) + + return "\n".join(lines) + From c38392f2e4a2323ac8ec42b8feb9526ed182c859 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Wed, 29 Jun 2022 15:12:43 +0200 Subject: [PATCH 354/497] MergeQP now works also in spin-polarised case --- command_line/recipes.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/command_line/recipes.py b/command_line/recipes.py index e0582082..f6d8e8af 100644 --- a/command_line/recipes.py +++ b/command_line/recipes.py @@ -258,7 +258,8 @@ def merge_qp(output,files): for qp_file,kpts in zip(QP_table,QP_kpts): #iterate over the kpoints and save the coordinates on the list for qp in qp_file: - n1,n2,nk = list(map(int,qp)) + try: n1,n2,nk = list(map(int,qp)) + except ValueError: n1,n2,nk,ns = list(map(int,qp)) QP_kpts_save[nk-1] = kpts[nk-1] # create the QPs energies table From 312be0baba0decef5e059380ef80a65e8ceca799 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Wed, 29 Jun 2022 15:13:07 +0200 Subject: [PATCH 355/497] MergeQP now works also in spin-polarised case --- command_line/recipes.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/command_line/recipes.py b/command_line/recipes.py index 127711e0..6aa31632 100644 --- a/command_line/recipes.py +++ b/command_line/recipes.py @@ -258,7 +258,8 @@ def merge_qp(output,files): for qp_file,kpts in zip(QP_table,QP_kpts): #iterate over the kpoints and save the coordinates on the list for qp in qp_file: - n1,n2,nk = list(map(int,qp)) + try: n1,n2,nk = list(map(int,qp)) + except ValueError: n1,n2,nk,ns = list(map(int,qp)) QP_kpts_save[nk-1] = kpts[nk-1] # create the QPs energies table @@ -686,4 +687,4 @@ def dimensions(array): else: outVar[:] = varin[:] - fout.close() \ No newline at end of file + fout.close() From d253bbdc716891236cbf3dd2176dd40c5672dbe8 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Fri, 15 Jul 2022 15:14:34 +0200 Subject: [PATCH 356/497] Fixed bug in supercell.py using python version >3.8 [ISSUE #36] --- qepy/supercell.py | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/qepy/supercell.py b/qepy/supercell.py index 3281526b..caba790d 100644 --- a/qepy/supercell.py +++ b/qepy/supercell.py @@ -10,7 +10,6 @@ from itertools import product import copy from math import * -import fractions as frc # Dimensional constants for reference (actually only b2a is really used in the code for now) cm1_2_Tera=0.0299793 # Conversion from cm-1 to THz with 2pi factor included Tera=1.e12 @@ -344,10 +343,10 @@ def find_nondiagonal(self): #Shift the q-point into the positive quadrant of the reciprocal unit cell Q[0,np.where(Q[0]<0)]+=Q[1,np.where(Q[0]<0)] #GCDs of Q[1] (in the logical order of the derivation) - g23 = frc.gcd(Q[1,1],Q[1,2]) - g12 = frc.gcd(Q[1,0],Q[1,1]) - g31 = frc.gcd(Q[1,2],Q[1,0]) - g123 = frc.gcd(Q[1,0],frc.gcd(Q[1,1],Q[1,2])) + g23 = gcd(Q[1,1],Q[1,2]) + g12 = gcd(Q[1,0],Q[1,1]) + g31 = gcd(Q[1,2],Q[1,0]) + g123 = gcd(Q[1,0],gcd(Q[1,1],Q[1,2])) #Integers needed to solve the supercell matrix equation p,q,r = self.find_integers(Q[0],g23,g12,g31,g123) #Matrix elements (in order of derivation) and supercell matrix From 70a8248e97e18d792ddbf98c94ef8272c6a6d271 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 29 Aug 2022 15:47:13 +0200 Subject: [PATCH 357/497] Updated excphondb to new ndb.excph PARS variable --- yambopy/dbs/excphondb.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/yambopy/dbs/excphondb.py b/yambopy/dbs/excphondb.py index 8257524f..97dbdf39 100644 --- a/yambopy/dbs/excphondb.py +++ b/yambopy/dbs/excphondb.py @@ -66,7 +66,7 @@ def __init__(self,lattice,save_excph="./",read_all=True): #read dimensions of exciton phonon parameters self.nexc_i = database.variables['PARS'][2].astype(int) self.nexc_o = database.variables['PARS'][4].astype(int) - self.nmodes = database.variables['PARS'][5].astype(int) + self.nmodes = database.variables['PARS'][6].astype(int) self.nqpoints = database.variables['PARS'][0].astype(int) self.type_exc_i = database.variables['L_kind_in'][...].tostring().decode().strip() self.type_exc_o = database.variables['L_kind_out'][...].tostring().decode().strip() @@ -200,4 +200,4 @@ def __str__(self,verbose=False): if self.nfrags == self.nqpoints: app('fragments: %d'%self.nfrags) else: app('fragments: %d [WARNING] nfrags < nqpoints'%self.nfrags) - return "\n".join(lines) \ No newline at end of file + return "\n".join(lines) From 10bfef532e573076580c7bd7eceabe8651600ac6 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Tue, 18 Oct 2022 09:56:49 +0200 Subject: [PATCH 358/497] Fixed bug in get_fermi related to eigenvalues having spin axis also in unpolarized case --- yambopy/dbs/savedb.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/yambopy/dbs/savedb.py b/yambopy/dbs/savedb.py index cc3cd666..3c457d09 100644 --- a/yambopy/dbs/savedb.py +++ b/yambopy/dbs/savedb.py @@ -241,12 +241,12 @@ def occupation_minus_ne(ef): """ The total occupation minus the total number of electrons """ if self.spinor == 1: - return sum([sum(self.spin_degen*fermi_array(self.eigenvalues[nk],ef))*self.weights[nk] for nk in range(self.nkpoints)])-self.electrons + return sum([sum(self.spin_degen*fermi_array(self.eigenvalues[0,nk],ef))*self.weights[nk] for nk in range(self.nkpoints)])-self.electrons elif self.spinor == 2: sum_up = sum([sum(self.spin_degen*fermi_array(self.eigenvalues[0,nk],ef))*self.weights[nk] for nk in range(self.nkpoints)]) sum_dw = sum([sum(self.spin_degen*fermi_array(self.eigenvalues[1,nk],ef))*self.weights[nk] for nk in range(self.nkpoints)]) return sum_up + sum_dw -self.electrons - + efermi = bisect(occupation_minus_ne,self.min_eival,self.max_eival) if verbose: print("fermi: %lf eV"%efermi) From 916f869f12a061f54c8e233a11b4679324606a0a Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Tue, 18 Oct 2022 09:57:45 +0200 Subject: [PATCH 359/497] Fixed bug in get_fermi related to eigenvalues having spin axis also in unpolarized case --- yambopy/dbs/savedb.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/yambopy/dbs/savedb.py b/yambopy/dbs/savedb.py index cc3cd666..52c89d88 100644 --- a/yambopy/dbs/savedb.py +++ b/yambopy/dbs/savedb.py @@ -241,7 +241,7 @@ def occupation_minus_ne(ef): """ The total occupation minus the total number of electrons """ if self.spinor == 1: - return sum([sum(self.spin_degen*fermi_array(self.eigenvalues[nk],ef))*self.weights[nk] for nk in range(self.nkpoints)])-self.electrons + return sum([sum(self.spin_degen*fermi_array(self.eigenvalues[0,nk],ef))*self.weights[nk] for nk in range(self.nkpoints)])-self.electrons elif self.spinor == 2: sum_up = sum([sum(self.spin_degen*fermi_array(self.eigenvalues[0,nk],ef))*self.weights[nk] for nk in range(self.nkpoints)]) sum_dw = sum([sum(self.spin_degen*fermi_array(self.eigenvalues[1,nk],ef))*self.weights[nk] for nk in range(self.nkpoints)]) From 45d3b9434087b265402817672e086052c14725e6 Mon Sep 17 00:00:00 2001 From: "fpalearii@corvina.fisica.unimo.it" Date: Tue, 18 Oct 2022 10:23:10 +0200 Subject: [PATCH 360/497] changes in update_serial --- command_line/update_serial.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/command_line/update_serial.py b/command_line/update_serial.py index 08d24551..51be6a2e 100644 --- a/command_line/update_serial.py +++ b/command_line/update_serial.py @@ -18,9 +18,12 @@ def get_serials(fldr): Identify the databases involved in the change and read their serial numbers """ ndbs_tmp = glob('%s/ndb.*'%fldr) + ns_tmp = glob('%s/ns.*'%fldr) ndbs = [] for ndb in ndbs_tmp: if "fragment" not in ndb: ndbs.append(ndb) + for ns in ns_tmp: + if "fragment" not in ns: ndbs.append(ns) ndbs_target = [] ndbs_values = [] From b9b3c981826ebf2aa4307eab0b97c476f75f0fdf Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Tue, 18 Oct 2022 11:36:28 +0200 Subject: [PATCH 361/497] fixed bug for command-line options defined in recipes, which were not called correctly --- scripts/yambopy | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/scripts/yambopy b/scripts/yambopy index 8427d421..c7ae0329 100755 --- a/scripts/yambopy +++ b/scripts/yambopy @@ -53,7 +53,7 @@ class PlotExcitons(Cmd): if os.path.isfile(args.filename): #create plot - plot_excitons(args.filename,size=args.size) + recipes.plot_excitons(args.filename,size=args.size) else: print('file %s is invalid'%filename) @@ -184,7 +184,7 @@ class AnalyseGWCmd(Cmd): draw = args.draw ; verbose = args.verbose #call analyse_gw from recipes.py - analyse_gw(folder,var,bandc,kpointc,bandv,kpointv,pack,text,draw,verbose) + recipes.analyse_gw(folder,var,bandc,kpointc,bandv,kpointv,pack,text,draw,verbose) def info(self): """ @@ -242,8 +242,8 @@ class AnalyseBSECmd(Cmd): draw = args.nodraw #all the other arguments are passed to the analyse bse function - analyse_bse( folder, var, exc_n, exc_int, exc_degen, exc_max_E, - text=text, draw=draw ) + recipes.analyse_bse( folder, var, exc_n, exc_int, exc_degen, exc_max_E, + text=text, draw=draw ) class TestCmd(Cmd): """ @@ -349,7 +349,7 @@ class AddQPCmd(Cmd): #call add_qp from recipes.py - add_qp(output,add,substract,addimg,verbose) + recipes.add_qp(output,add,substract,addimg,verbose) def info(self): """ From 2d874f7885b2490b47b741046e02d33f1c9384ef Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Tue, 18 Oct 2022 11:39:47 +0200 Subject: [PATCH 362/497] fixed bug for command-line options defined in recipes, which were not called correctly --- scripts/yambopy | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/scripts/yambopy b/scripts/yambopy index 8427d421..46fbf9ba 100755 --- a/scripts/yambopy +++ b/scripts/yambopy @@ -53,7 +53,7 @@ class PlotExcitons(Cmd): if os.path.isfile(args.filename): #create plot - plot_excitons(args.filename,size=args.size) + recipes.plot_excitons(args.filename,size=args.size) else: print('file %s is invalid'%filename) @@ -184,7 +184,7 @@ class AnalyseGWCmd(Cmd): draw = args.draw ; verbose = args.verbose #call analyse_gw from recipes.py - analyse_gw(folder,var,bandc,kpointc,bandv,kpointv,pack,text,draw,verbose) + recipes.analyse_gw(folder,var,bandc,kpointc,bandv,kpointv,pack,text,draw,verbose) def info(self): """ @@ -242,8 +242,7 @@ class AnalyseBSECmd(Cmd): draw = args.nodraw #all the other arguments are passed to the analyse bse function - analyse_bse( folder, var, exc_n, exc_int, exc_degen, exc_max_E, - text=text, draw=draw ) + recipes.analyse_bse( folder, var, exc_n, exc_int, exc_degen, exc_max_E, text=text, draw=draw ) class TestCmd(Cmd): """ @@ -349,7 +348,7 @@ class AddQPCmd(Cmd): #call add_qp from recipes.py - add_qp(output,add,substract,addimg,verbose) + recipes.add_qp(output,add,substract,addimg,verbose) def info(self): """ From 6f2431adba7e65729e198da2a41d905ef861e415 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Thu, 17 Nov 2022 19:13:02 +0100 Subject: [PATCH 363/497] Added commmand 'phinp' to generate ph.x input with qpoints coordinates taken from a scf output [yambopy phinp -pw scf.out -ph ph.input] --- command_line/__init__.py | 1 + command_line/get_phq_input.py | 57 +++++++++++++++++++++++++++++++++++ scripts/yambopy | 32 ++++++++++++++++++-- 3 files changed, 87 insertions(+), 3 deletions(-) create mode 100644 command_line/get_phq_input.py diff --git a/command_line/__init__.py b/command_line/__init__.py index 9057c7dc..e99be627 100644 --- a/command_line/__init__.py +++ b/command_line/__init__.py @@ -16,3 +16,4 @@ import command_line.band_plots import command_line.gkkp import command_line.update_serial +import command_line.get_phq_input diff --git a/command_line/get_phq_input.py b/command_line/get_phq_input.py new file mode 100644 index 00000000..7d8f605d --- /dev/null +++ b/command_line/get_phq_input.py @@ -0,0 +1,57 @@ +import numpy as np +import argparse + +""" +Script to update the explicit list of q-points in a ph input file (ldisp=.false., qplot=.true.). + +- Reads the output of the scf calculation and the ph input. + +Usage: + :: -pw,--pwout='path/to/pw/output/file + :: -ph,--phin='path/to/ph/input/file' + +""" +def get_phq_input(pw_out,ph_in): + + # Read pw output + with open(pw_out) as pw: lines = pw.readlines() + Nlines = len(lines) + + for i in range(Nlines): + if "number of k points=" in lines[i]: + Nk = int( lines[i].split()[-1] ) + i_start = i+2 + break + + # Generate list in PH/yambo format + kpts = [] + qpts = np.zeros([Nk,4]) + for ik in range(i_start,i_start+Nk): kpts.append(lines[ik].split("), wk")[0].split("= (")[1]) + for ik in range(Nk): + for i in range(3): qpts[ik,i]=-float(kpts[ik].split()[i]) + + # Check ph input and write + with open(ph_in) as ph: lines = ph.readlines() + + if str(Nk) != lines[-1].strip(): + print("[ERROR] Check last lines of ph input") + print(" - qpoints already there?") + print(" - empty newline?") + print(" - wrong Nk? (should be %d)"%Nk) + else: + ph = open(ph_in, 'a') + for ik in range(Nk): + qx, qy, qz = qpts[ik,0], qpts[ik,1], qpts[ik,2] + ph.write(' %.7f %.7f %.7f 1\n'%(qx,qy,qz)) + ph.close() + +if __name__ == "__main__": + parser = argparse.ArgumentParser(description='Append explicit qpoints to ph input') + parser.add_argument('-pw','--pwout', type=str, help='Path to pw (scf) output file',required=True) + parser.add_argument('-ph','--phin', type=str,help='Path to ph (dvscf or elph) input file',required=True) + args = parser.parse_args() + + pwout = args.pwout + phin = args.phin + + get_phq_input(pwout,phin) diff --git a/scripts/yambopy b/scripts/yambopy index c7ae0329..0658e320 100755 --- a/scripts/yambopy +++ b/scripts/yambopy @@ -242,8 +242,7 @@ class AnalyseBSECmd(Cmd): draw = args.nodraw #all the other arguments are passed to the analyse bse function - recipes.analyse_bse( folder, var, exc_n, exc_int, exc_degen, exc_max_E, - text=text, draw=draw ) + recipes.analyse_bse( folder, var, exc_n, exc_int, exc_degen, exc_max_E, text=text, draw=draw ) class TestCmd(Cmd): """ @@ -506,7 +505,33 @@ class PlotBndStrCmd(Cmd): # Produce the plot generate_bands.launch_plot(data_to_plot,plt_type='bands',out_name=args.output_name,erange=args.erange,show=args.show) - + +class GetPHqInputCmd(Cmd): + """ + Script to update the explicit list of q-points in a ph input file (ldisp=.false., qplot=.true.). + + - Reads the output of the scf calculation and the ph input. + + Usage: + :: -pw,--pwout='path/to/pw/output/file + :: -ph,--phin='path/to/ph/input/file' + """ + def __init__(self,args): + + #check for args + if len(args) < 4: + print((self.__doc__)) + exit(0) + + parser = argparse.ArgumentParser(description='Append explicit qpoints to ph input') + parser.add_argument('-pw','--pwout', type=str, help='Path to pw (scf) output file',required=True) + parser.add_argument('-ph','--phin', type=str,help='Path to ph (dvscf or elph) input file',required=True) + args = parser.parse_args(args) + + pwout = args.pwout + phin = args.phin + + get_phq_input.get_phq_input(pwout,phin) class YambopyCmd(Cmd): """ @@ -523,6 +548,7 @@ class YambopyCmd(Cmd): 'gkkp': GkkpCmd, 'bands': PlotBndStrCmd, 'serial': UpdtSrlNmbrCmd, + 'phinp': GetPHqInputCmd, 'test': TestCmd} def __init__(self,*args): From 78887e410d675b9ff178b458519b556ece13665c Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Sat, 26 Nov 2022 09:13:38 +0100 Subject: [PATCH 364/497] Updated YamboWFDB. SOC supported in reading wfcs --- yambopy/dbs/wfdb.py | 86 ++++++++++++++++++++++++--------------------- 1 file changed, 45 insertions(+), 41 deletions(-) diff --git a/yambopy/dbs/wfdb.py b/yambopy/dbs/wfdb.py index b15d3bf1..345ce09e 100644 --- a/yambopy/dbs/wfdb.py +++ b/yambopy/dbs/wfdb.py @@ -4,18 +4,32 @@ # This file is part of the yambopy project # from yambopy import * +from netCDF4 import Dataset import numpy as np +from yambopy.tools.string import marquee +from yambopy.units import I import shutil import os -from netCDF4 import Dataset def abs2(x): return x.real**2 + x.imag**2 class YamboWFDB(): - def __init__(self,savedb,path=None,save='SAVE',filename='ns.wf'): + """ + Load wavefunctions from yambo (ns.wf) + + :: Database: WF[nband,i_sp_pol,ngvect,cmplx] (one db for each k, each sp_pol) + + :: Yambopy: self.wf[nk,nband,nspin,ngvect] + + :: Methods: read(), write(), get_spin_projection() + """ + + def __init__(self,path=None,save='SAVE',filename='ns.wf'): """ load wavefunction from yambo + + WF[ """ if path is None: self.path = save @@ -23,17 +37,9 @@ def __init__(self,savedb,path=None,save='SAVE',filename='ns.wf'): self.path = path+'/SAVE' self.filename = filename - #take some data from savedb - self.savedb = savedb - self.wfcgrid = savedb.wfcgrid - self.gvectors = savedb.gvectors - self.kpoints = savedb.kpts_car - self.lat = savedb.lat - self.rlat = savedb.rlat - #read wf self.read() - self.nkpoints, self.nspin, self.ng, self.nbands = self.wf.shape + self.nkpoints, self.nbands, self.nspin, self.ng = self.wf.shape def read(self): path = self.path @@ -45,33 +51,17 @@ def read(self): try: fname = "%s/%s_fragments_%d_1"%(path,filename,nk) database = Dataset(fname) - re = database.variables['WF_REAL_COMPONENTS_@_K%d_BAND_GRP_1'%nk][:] - im = database.variables['WF_IM_COMPONENTS_@_K%d_BAND_GRP_1'%nk][:] - a = re+1j*im - wf.append(a) + aux = database.variables['WF_COMPONENTS_@_SP_POL1_K%d_BAND_GRP_1'%nk][:] + wf.append( aux[:,:,:,0]+I*aux[:,:,:,1] ) nk+=1 except: - if nk==1: - raise IOError('Could not read %s'%fname) + if nk==1: raise IOError('Could not read %s'%fname) break self.wf = np.array(wf) - self.nkpoints, self.nspin, self.ng, self.nbands = self.wf.shape - - def get_wf_gvecs(self,kpoint=0): - """ - Get the indexes of teh wavefunctions - """ - - #create array for fft - indexes = self.wfcgrid[kpoint] - indexes = indexes[indexes > 0] #remove componnents that do not belong - gvecs = self.gvectors[indexes] - - return gvecs def write(self,path): """ - write the wavefunctions in new files + Write the (new?) wavefunctions in new files """ if os.path.isdir(path): shutil.rmtree(path) os.mkdir(path) @@ -89,19 +79,33 @@ def write(self,path): for nk in range(self.nkpoints): fname = "%s_fragments_%d_1"%(filename,nk+1) database = Dataset("%s/%s"%(path,fname),'r+') - database.variables['WF_REAL_COMPONENTS_@_K%d_BAND_GRP_1'%(nk+1)][:] = wf[nk].real - database.variables['WF_IM_COMPONENTS_@_K%d_BAND_GRP_1'%(nk+1)][:] = wf[nk].imag - db.close() - print('new wavefunctions written in %s'%path) + aux = np.array([wf[nk].real,wf[nk].imag]) + aux = np.moveaxis(aux,0,-1) + database.variables['WF_COMPONENTS_@_SP_POL1_K%d_BAND_GRP_1'%(nk+1)][:] = aux + database.close() + print('New wavefunctions written in %s'%path) def __str__(self): - s = "" - s += "nkpoints: %4d\n"%self.nkpoints - s += "nspin: %4d\n"%self.nspin - s += "nbands: %4d\n"%self.nbands - s += "ng: %4d\n"%self.ng - return s + lines = []; app = lines.append + app(marquee(self.__class__.__name__)) + app("nkpoints: %4d"%self.nkpoints) + app("nspin: %4d"%self.nspin) + app("nbands: %4d"%self.nbands) + app("ng: %4d"%self.ng) + return "\n".join(lines) + def get_spin_projections(self,ik,ib): + """ + By M. Zanfrognini + + ik : k-point index + ib : band index + + out: \sum_G||^2, \sum_G||^2 + """ + proj_up = np.sum(abs2(self.wf[ik,ib,0])) + proj_dn = np.sum(abs2(self.wf[ik,ib,1])) + return proj_up, proj_dn if __name__ == "__main__": ywf = YamboWFDB(path='database') From f1a5e8a06a8c7c6219258188241aa1e908f6e019 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Sat, 26 Nov 2022 09:16:32 +0100 Subject: [PATCH 365/497] Updated YamboWFDB. SOC supported in reading wfcs --- yambopy/dbs/wfdb.py | 86 ++++++++++++++++++++++++--------------------- 1 file changed, 45 insertions(+), 41 deletions(-) diff --git a/yambopy/dbs/wfdb.py b/yambopy/dbs/wfdb.py index b15d3bf1..345ce09e 100644 --- a/yambopy/dbs/wfdb.py +++ b/yambopy/dbs/wfdb.py @@ -4,18 +4,32 @@ # This file is part of the yambopy project # from yambopy import * +from netCDF4 import Dataset import numpy as np +from yambopy.tools.string import marquee +from yambopy.units import I import shutil import os -from netCDF4 import Dataset def abs2(x): return x.real**2 + x.imag**2 class YamboWFDB(): - def __init__(self,savedb,path=None,save='SAVE',filename='ns.wf'): + """ + Load wavefunctions from yambo (ns.wf) + + :: Database: WF[nband,i_sp_pol,ngvect,cmplx] (one db for each k, each sp_pol) + + :: Yambopy: self.wf[nk,nband,nspin,ngvect] + + :: Methods: read(), write(), get_spin_projection() + """ + + def __init__(self,path=None,save='SAVE',filename='ns.wf'): """ load wavefunction from yambo + + WF[ """ if path is None: self.path = save @@ -23,17 +37,9 @@ def __init__(self,savedb,path=None,save='SAVE',filename='ns.wf'): self.path = path+'/SAVE' self.filename = filename - #take some data from savedb - self.savedb = savedb - self.wfcgrid = savedb.wfcgrid - self.gvectors = savedb.gvectors - self.kpoints = savedb.kpts_car - self.lat = savedb.lat - self.rlat = savedb.rlat - #read wf self.read() - self.nkpoints, self.nspin, self.ng, self.nbands = self.wf.shape + self.nkpoints, self.nbands, self.nspin, self.ng = self.wf.shape def read(self): path = self.path @@ -45,33 +51,17 @@ def read(self): try: fname = "%s/%s_fragments_%d_1"%(path,filename,nk) database = Dataset(fname) - re = database.variables['WF_REAL_COMPONENTS_@_K%d_BAND_GRP_1'%nk][:] - im = database.variables['WF_IM_COMPONENTS_@_K%d_BAND_GRP_1'%nk][:] - a = re+1j*im - wf.append(a) + aux = database.variables['WF_COMPONENTS_@_SP_POL1_K%d_BAND_GRP_1'%nk][:] + wf.append( aux[:,:,:,0]+I*aux[:,:,:,1] ) nk+=1 except: - if nk==1: - raise IOError('Could not read %s'%fname) + if nk==1: raise IOError('Could not read %s'%fname) break self.wf = np.array(wf) - self.nkpoints, self.nspin, self.ng, self.nbands = self.wf.shape - - def get_wf_gvecs(self,kpoint=0): - """ - Get the indexes of teh wavefunctions - """ - - #create array for fft - indexes = self.wfcgrid[kpoint] - indexes = indexes[indexes > 0] #remove componnents that do not belong - gvecs = self.gvectors[indexes] - - return gvecs def write(self,path): """ - write the wavefunctions in new files + Write the (new?) wavefunctions in new files """ if os.path.isdir(path): shutil.rmtree(path) os.mkdir(path) @@ -89,19 +79,33 @@ def write(self,path): for nk in range(self.nkpoints): fname = "%s_fragments_%d_1"%(filename,nk+1) database = Dataset("%s/%s"%(path,fname),'r+') - database.variables['WF_REAL_COMPONENTS_@_K%d_BAND_GRP_1'%(nk+1)][:] = wf[nk].real - database.variables['WF_IM_COMPONENTS_@_K%d_BAND_GRP_1'%(nk+1)][:] = wf[nk].imag - db.close() - print('new wavefunctions written in %s'%path) + aux = np.array([wf[nk].real,wf[nk].imag]) + aux = np.moveaxis(aux,0,-1) + database.variables['WF_COMPONENTS_@_SP_POL1_K%d_BAND_GRP_1'%(nk+1)][:] = aux + database.close() + print('New wavefunctions written in %s'%path) def __str__(self): - s = "" - s += "nkpoints: %4d\n"%self.nkpoints - s += "nspin: %4d\n"%self.nspin - s += "nbands: %4d\n"%self.nbands - s += "ng: %4d\n"%self.ng - return s + lines = []; app = lines.append + app(marquee(self.__class__.__name__)) + app("nkpoints: %4d"%self.nkpoints) + app("nspin: %4d"%self.nspin) + app("nbands: %4d"%self.nbands) + app("ng: %4d"%self.ng) + return "\n".join(lines) + def get_spin_projections(self,ik,ib): + """ + By M. Zanfrognini + + ik : k-point index + ib : band index + + out: \sum_G||^2, \sum_G||^2 + """ + proj_up = np.sum(abs2(self.wf[ik,ib,0])) + proj_dn = np.sum(abs2(self.wf[ik,ib,1])) + return proj_up, proj_dn if __name__ == "__main__": ywf = YamboWFDB(path='database') From 419664cbae48e8da69a5021ecfa068c230657975 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Sun, 4 Dec 2022 11:29:25 +0100 Subject: [PATCH 366/497] improvement of excitondb. Added GW energies in interpolated exciton band structure --- qepy/projwfcxml.py | 62 +++++++++++++- qepy/pwxml.py | 6 +- yambopy/dbs/excitondb.py | 148 +++++++++++++++++++++++++--------- yambopy/plot/bandstructure.py | 5 +- 4 files changed, 180 insertions(+), 41 deletions(-) diff --git a/qepy/projwfcxml.py b/qepy/projwfcxml.py index 35fe8813..a76afd22 100644 --- a/qepy/projwfcxml.py +++ b/qepy/projwfcxml.py @@ -6,7 +6,7 @@ from __future__ import print_function, division import re import xml.etree.ElementTree as ET -from numpy import array, zeros +from numpy import array, zeros, pi, conjugate, arange from .lattice import Path, calculate_distances from .auxiliary import * from itertools import chain @@ -231,6 +231,66 @@ def get_weights(self,selected_orbitals=[],bandmin=0,bandmax=None): w_proj2[ik,ib] = sum(abs(self.proj2[ik,selected_orbitals,ib])**2) return w_proj1, w_proj2 + def get_dorbitals_projection(self,selected_orbitals=[],bandmin=0,bandmax=None): + """ + This function return the weights for d-orbitals in the basis of a1g, e+ + and e- + selected_orbitals must the d-orbital list in the order of QE + """ + if bandmax is None: + bandmax = self.nbands + + #if self.spin_components == 1: + + # Selection of the bands + #w_proj = zeros([self.nkpoints,self.nbands]) + #for ik in range(self.nkpoints): + # for ib in range(bandmin,bandmax): + # w_proj[ik,ib] = sum(abs(self.proj[ik,selected_orbitals,ib])**2) + #return w_proj + + if self.spin_components == 2: + + # Selection of the bands + w_proj1 = zeros([self.nkpoints,self.nbands]) + w_proj2 = zeros([self.nkpoints,self.nbands]) + + for ik in range(self.nkpoints): + for ib in range(bandmin,bandmax): + + w_proj1[ik,ib] = sum(abs(self.proj1[ik,selected_orbitals,ib])**2) + w_proj2[ik,ib] = sum(abs(self.proj2[ik,selected_orbitals,ib])**2) + return w_proj1, w_proj2 + + def get_pdos(self,selected_orbitals=None,bandmin=0,bandmax=None,energy_steps=100,e_min=-10.0,e_max=5.0,Gamma=0.1): + + print(selected_orbitals) + + energy_grid = arange(e_min,e_max,(e_max-e_min)/energy_steps) + if bandmax is None: + bandmax = self.nbands + if selected_orbitals is None: selected_orbitals = range(self.nproj) + + if self.spin_components == 2: + pdos_up, pdos_dw = zeros([energy_steps,self.nproj]), zeros([energy_steps,self.nproj]) + for ik in range(self.nkpoints): + for ib in range(bandmin,bandmax): + for io in selected_orbitals: + for ie,e in enumerate(energy_grid): + pdos_up[ie,io] = pdos_up[ie,io] + abs(conjugate(self.proj1[ik,io,ib])*self.proj1[ik,io,ib])*self._lorentz(self.eigen1[ik,ib],e,Gamma) + + return energy_grid, pdos_up, dos_up + + #self.eigen1[ik,ib] + #self.eigen2[ik,ib] + #self.proj1[ik,io,ib] + + def _lorentz(self,x,x_0,Gamma): + + return (1.0/pi)*(0.5*Gamma)/((x-x_0)**2 + (0.5*Gamma)**2) + + + def get_relative_weight(self,selected_orbitals=[],selected_orbitals_2=[],bandmin=0,bandmax=None): if bandmax is None: bandmax = self.nbands diff --git a/qepy/pwxml.py b/qepy/pwxml.py index 7003e122..97b35169 100644 --- a/qepy/pwxml.py +++ b/qepy/pwxml.py @@ -347,15 +347,15 @@ def plot_eigen_ax(self,ax,path_kpoints=[],xlim=(),ylim=(),color='r',**kwargs): eigen1 = np.array(self.eigen1) for ib in range(self.nbands_up): - ax.plot(kpoints_dists,eigen1[:,ib] + y_offset, '%s-'%color, lw=2, zorder=1) # spin-up - ax.plot(kpoints_dists,eigen1[:,ib+self.nbands_up] + y_offset, 'b-', lw=2, zorder=1) # spin-down + ax.plot(kpoints_dists,eigen1[:,ib] + y_offset, '%s-'%color, lw=lw, zorder=1) # spin-up + ax.plot(kpoints_dists,eigen1[:,ib+self.nbands_up] + y_offset, 'b-', lw=lw, zorder=1) # spin-down # Case: Non spin polarization else: eigen1 = np.array(self.eigen1) for ib in range(self.nbands): - ax.plot(kpoints_dists,eigen1[:,ib] + y_offset, color=color, linestyle=ls ,zorder =1) + ax.plot(kpoints_dists,eigen1[:,ib] + y_offset, color=color,linestyle=ls , lw=lw, zorder =1) #plot options if xlim: ax.set_xlim(xlim) diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index 21e50ef9..d32d8034 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -7,6 +7,7 @@ from yambopy.dbs.savedb import * from yambopy.dbs.latticedb import * from yambopy.dbs.electronsdb import * +from yambopy.dbs.qpdb import * class ExcitonList(): @@ -763,8 +764,27 @@ def get_exciton_2D(self,excitons,f=None): x,y = red_car(kmesh_full,self.lattice.rlat)[:,:2].T weights_bz_sum = weights_bz_sum[kmesh_idx] return x,y,weights_bz_sum + + def get_exciton_2D_spin_pol(self,excitons,f=None): + """get data of the exciton in 2D for spin polarized calculations""" + weights_up, weights_dw = self.get_exciton_weights_spin_pol(excitons) + + #sum all the bands + weights_bz_sum_up = np.sum(weights_up,axis=1) + weights_bz_sum_dw = np.sum(weights_dw,axis=1) + + if f: weights_bz_sum_up = f(weights_bz_sum_up) + if f: weights_bz_sum_dw = f(weights_bz_sum_dw) + + kmesh_full, kmesh_idx = replicate_red_kmesh(self.lattice.red_kpoints,repx=range(-1,2),repy=range(-1,2)) + x,y = red_car(kmesh_full,self.lattice.rlat)[:,:2].T + weights_bz_sum_up = weights_bz_sum_up[kmesh_idx] + weights_bz_sum_dw = weights_bz_sum_dw[kmesh_idx] + + return x,y,weights_bz_sum_up,weights_bz_sum_dw - def plot_exciton_2D_ax(self,ax,excitons,f=None,mode='hexagon',limfactor=0.8,**kwargs): + + def plot_exciton_2D_ax(self,ax,excitons,f=None,mode='hexagon',limfactor=0.8,spin_pol=None,**kwargs): """ Plot the exciton weights in a 2D Brillouin zone @@ -777,45 +797,86 @@ def plot_exciton_2D_ax(self,ax,excitons,f=None,mode='hexagon',limfactor=0.8,**kw limfactor -> factor of the lattice parameter to choose the limits of the plot scale -> size of the markers """ - x,y,weights_bz_sum = self.get_exciton_2D(excitons,f=f) + if spin_pol is not None: print('Plotting exciton mad in 2D axis for spin polarization: %s' % spin_pol) + + if spin_pol is not None: + x,y,weights_bz_sum_up,weights_bz_sum_dw = self.get_exciton_2D_spin_pol(excitons,f=f) + else: + x,y,weights_bz_sum = self.get_exciton_2D(excitons,f=f) #filter points outside of area lim = np.max(self.lattice.rlat)*limfactor dlim = lim*1.1 - filtered_weights = [[xi,yi,di] for xi,yi,di in zip(x,y,weights_bz_sum) if -dlim Date: Wed, 14 Dec 2022 13:59:28 +0100 Subject: [PATCH 367/497] Fixed yambo website --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 26cce485..ddf43bf7 100644 --- a/README.md +++ b/README.md @@ -4,7 +4,7 @@ yambopy Create automatic workflows for yambo and quantum espresso using python. Do pre/post-processing, data analysis and plotting for yambo and quantum espresso. -Yambo official website: http://www.yambo-code.org/ +Yambo official website: http://www.yambo-code.eu/ Yambo Github page [download yambo & yambopy]: https://github.com/yambo-code/yambo From 1de316c8aaf499ed3b954daa398eff76d5966f65 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Tue, 20 Dec 2022 18:20:26 +0100 Subject: [PATCH 368/497] bugs in excitondb and qpdb --- yambopy/dbs/excitondb.py | 24 +++++++++++++++++------- yambopy/dbs/qpdb.py | 4 +++- 2 files changed, 20 insertions(+), 8 deletions(-) diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index d32d8034..14ee154d 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -2,7 +2,7 @@ from yambopy.units import * from yambopy.plot.plotting import add_fig_kwargs,BZ_Wigner_Seitz from yambopy.plot.bandstructure import * -from yambopy.lattice import replicate_red_kmesh, calculate_distances, get_path +from yambopy.lattice import replicate_red_kmesh, calculate_distances, get_path, car_red from yambopy.tools.funcs import gaussian, lorentzian from yambopy.dbs.savedb import * from yambopy.dbs.latticedb import * @@ -1634,33 +1634,43 @@ def interpolate_spin_pol(self,energies,path,excitons,lpratio=5,f=None,size_up=1. for idx_bz,idx_ibz in enumerate(lattice.kpoints_indexes): ibz_weights_up[idx_ibz,:], ibz_weights_dw[idx_ibz,:]= weights_up[idx_bz,:], weights_dw[idx_bz,:] ibz_kpoints[idx_ibz] = lattice.red_kpoints[idx_bz] + #print(ibz_kpoints) #get eigenvalues along the path # DFT values from SAVE if isinstance(energies,(YamboSaveDB,YamboElectronsDB)): ibz_energies_up = energies.eigenvalues[0,:,self.start_band:self.mband] # spin-up channel ibz_energies_dw = energies.eigenvalues[1,:,self.start_band:self.mband] # spin-dw channel - print('shape ibz') - print(ibz_energies_up.shape) + ibz_kpoints_qp = ibz_kpoints # GW values from ndb.QP elif isinstance(energies,YamboQPDB): + ibz_nkpoints_gw=len(energies.kpoints_iku) + if not ibz_nkpoints == ibz_nkpoints_gw : + print('GW and BSE k-grid are differents!') + kpoints_gw_iku = energies.kpoints_iku + kpoints_gw_car = np.array([ k/lattice.alat for k in kpoints_gw_iku ]) + kpoints_gw_red = car_red( kpoints_gw_car,lattice.rlat) + ibz_kpoints_qp = kpoints_gw_red + else: + ibz_kpoints_qp = ibz_kpoints pad_energies_up = energies.eigenvalues_qp[:,:,0] pad_energies_dw = energies.eigenvalues_qp[:,:,1] - + #print('pad',pad_energies_up.shape) min_band = energies.min_band nkpoints, nbands = pad_energies_up.shape ibz_energies_up = pad_energies_up ibz_energies_dw = pad_energies_dw + #print('ibz',ibz_energies_up.shape) else: raise ValueError("Energies argument must be an instance of YamboSaveDB," "YamboElectronsDB or YamboQPDB. Got %s"%(type(energies))) - #interpolate energies na = np.newaxis - skw_up = SkwInterpolator(lpratio,ibz_kpoints,ibz_energies_up[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) - skw_dw = SkwInterpolator(lpratio,ibz_kpoints,ibz_energies_dw[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) + + skw_up = SkwInterpolator(lpratio,ibz_kpoints_qp,ibz_energies_up[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) + skw_dw = SkwInterpolator(lpratio,ibz_kpoints_qp,ibz_energies_dw[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) kpoints_path = path.get_klist()[:,:3] energies_up = skw_up.interp_kpts(kpoints_path).eigens energies_dw = skw_dw.interp_kpts(kpoints_path).eigens diff --git a/yambopy/dbs/qpdb.py b/yambopy/dbs/qpdb.py index 534eca6d..de3d6f4c 100644 --- a/yambopy/dbs/qpdb.py +++ b/yambopy/dbs/qpdb.py @@ -83,8 +83,10 @@ def get_qps(self): # AMS: I changed the way we define the arrays. Hope is not breaking other things # I have shifted - ncalculatedkpoints = self.max_kpoint - self.min_kpoint + 1 + print('Calculated kpoints') + print(ncalculatedkpoints) + print() if self.spin is True: eigenvalues_dft = np.zeros([ncalculatedkpoints,self.nbands,2]) eigenvalues_qp = np.zeros([ncalculatedkpoints,self.nbands,2]) From 6d2607d2aff521956f151fc80af93c40b09c566f Mon Sep 17 00:00:00 2001 From: palful Date: Tue, 20 Dec 2022 19:38:49 +0100 Subject: [PATCH 369/497] update, now gkkp works with newer devel ypp_ph versions --- command_line/gkkp.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/command_line/gkkp.py b/command_line/gkkp.py index 395725f0..3e761b43 100644 --- a/command_line/gkkp.py +++ b/command_line/gkkp.py @@ -40,8 +40,10 @@ def run_ypp_ph(UseQindxB=False): Run ypp_ph and do checks """ yph = YamboIn.from_runlevel('-gkkp',executable=ypp_ph,filename=filnm2,folder=database) + # Apparently, now gkkp_db must be always specified + yph.arguments.append('gkkp_db') if expand: - if Nq!=Nk: yph.arguments.append('gkkp_db') + #if Nq!=Nk: yph.arguments.append('gkkp_db') yph.arguments.append('GkkpExpand') if UseQindxB: yph.arguments.append('UseQindxB') print(' expanding gkkp in the full BZ') @@ -104,7 +106,7 @@ def dbs_are_not_there(): if dbs_are_not_there: print("[WARNING] First attempt didn't work. Retrying with UseQindxB") run_ypp_ph(UseQindxB=True) - if dbs_are_not_there(): print('[ERROR] ndb.elph_gkkp databases not created. Check the logs.') + #if dbs_are_not_there(): print('[ERROR] ndb.elph_gkkp databases not created. Check the logs.') if __name__ == "__main__": parser = argparse.ArgumentParser(description='Generate SAVE folder including gkkp databases') From 6adadcd0e2066e0db95e8139bf5acb23ee17c6e0 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Wed, 21 Dec 2022 09:37:59 +0100 Subject: [PATCH 370/497] fix bug fermi level spin pol. interpolation --- yambopy/dbs/excitondb.py | 13 ++++++------- 1 file changed, 6 insertions(+), 7 deletions(-) diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index 14ee154d..86fc1e3a 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -1634,7 +1634,6 @@ def interpolate_spin_pol(self,energies,path,excitons,lpratio=5,f=None,size_up=1. for idx_bz,idx_ibz in enumerate(lattice.kpoints_indexes): ibz_weights_up[idx_ibz,:], ibz_weights_dw[idx_ibz,:]= weights_up[idx_bz,:], weights_dw[idx_bz,:] ibz_kpoints[idx_ibz] = lattice.red_kpoints[idx_bz] - #print(ibz_kpoints) #get eigenvalues along the path # DFT values from SAVE @@ -1655,7 +1654,6 @@ def interpolate_spin_pol(self,energies,path,excitons,lpratio=5,f=None,size_up=1. ibz_kpoints_qp = ibz_kpoints pad_energies_up = energies.eigenvalues_qp[:,:,0] pad_energies_dw = energies.eigenvalues_qp[:,:,1] - #print('pad',pad_energies_up.shape) min_band = energies.min_band nkpoints, nbands = pad_energies_up.shape @@ -1683,13 +1681,14 @@ def interpolate_spin_pol(self,energies,path,excitons,lpratio=5,f=None,size_up=1. exc_weights_up = skw_up.interp_kpts(kpoints_path).eigens exc_weights_dw = skw_dw.interp_kpts(kpoints_path).eigens - #create band-structure object - exc_bands_up = YambopyBandStructure(energies_up[0],kpoints_path,kpath=path,weights=exc_weights_up[0],size=size_up,**kwargs) - exc_bands_dw = YambopyBandStructure(energies_dw[0],kpoints_path,kpath=path,weights=exc_weights_dw[0],size=size_dw,**kwargs) + # Find and set the up-dw Fermi energy to zero self.nvbands_up = len(self.unique_vbands_up) self.nvbands_dw = len(self.unique_vbands_dw) - exc_bands_up.set_fermi(self.nvbands_up) - exc_bands_dw.set_fermi(self.nvbands_dw) + fermi_up_dw = max([max(energies_up[0][:,self.nvbands_up-1]), max(energies_dw[0][:,self.nvbands_dw-1])]) + + #create band-structure object + exc_bands_up = YambopyBandStructure(energies_up[0],kpoints_path,kpath=path,fermie=fermi_up_dw,weights=exc_weights_up[0],size=size_up,**kwargs) + exc_bands_dw = YambopyBandStructure(energies_dw[0],kpoints_path,kpath=path,fermie=fermi_up_dw,weights=exc_weights_dw[0],size=size_dw,**kwargs) return exc_bands_up, exc_bands_dw From 09e568dd6221a52032952f49389e8d9327773af2 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Wed, 11 Jan 2023 13:48:35 +0100 Subject: [PATCH 371/497] sorting GW values. Improve interpolation --- yambopy/dbs/qpdb.py | 16 +++++++++++++--- 1 file changed, 13 insertions(+), 3 deletions(-) diff --git a/yambopy/dbs/qpdb.py b/yambopy/dbs/qpdb.py index de3d6f4c..2fee3f6a 100644 --- a/yambopy/dbs/qpdb.py +++ b/yambopy/dbs/qpdb.py @@ -282,7 +282,7 @@ def interpolate(self,lattice,path,what='QP+KS',lpratio=5,valence=None,verbose=1, cell = (lattice.lat, lattice.red_atomic_positions, lattice.atomic_numbers) nelect = 0 fermie = kwargs.pop('fermie',0) - + #consistency check with lattice from YamboSaveDB if len(lattice.kpts_iku)!=len(self.kpoints_iku): print(len(lattice.kpts_iku),len(self.kpoints_iku)) @@ -319,9 +319,7 @@ def interpolate(self,lattice,path,what='QP+KS',lpratio=5,valence=None,verbose=1, else: print('No spin-polarized bands DFT') - print(self.eigenvalues_dft[np.newaxis,:].shape) eigens = self.eigenvalues_dft[np.newaxis,:] - print(eigens.shape) skw = SkwInterpolator(lpratio,kpoints,eigens,fermie,nelect,cell,symrel,time_rev,verbose=verbose) #kpoints_path = path.get_klist()[:,:3] dft_eigens_kpath = skw.interp_kpts(kpoints_path).eigens[0] @@ -334,6 +332,13 @@ def interpolate(self,lattice,path,what='QP+KS',lpratio=5,valence=None,verbose=1, print('Spin-polarized bands QP') eigens_up = self.eigenvalues_qp[np.newaxis,:,:,0] eigens_dw = self.eigenvalues_qp[np.newaxis,:,:,1] + print('GW eigenvalues are sorted in ascending energy') + #sorting + aux_up, aux_dw = eigens_up, eigens_dw + for ik in range(self.nkpoints): + eigens_up[0,ik,:], eigens_dw[0,ik,:] = sorted(aux_up[0,ik,:]), sorted(aux_dw[0,ik,:]) + #end sorting + skw_up = SkwInterpolator(lpratio,kpoints,eigens_up,fermie,nelect,cell,symrel,time_rev,verbose=verbose) skw_dw = SkwInterpolator(lpratio,kpoints,eigens_dw,fermie,nelect,cell,symrel,time_rev,verbose=verbose) #kpoints_path = path.get_klist()[:,:3] @@ -347,6 +352,11 @@ def interpolate(self,lattice,path,what='QP+KS',lpratio=5,valence=None,verbose=1, else: print('No spin-polarized bands DFT') eigens = self.eigenvalues_qp[np.newaxis,:] + #sorting + aux = eigens + for ik in range(self.nkpoints): + eigens[0,ik,:] = sorted(aux[0,ik,:]) + #end sorting skw = SkwInterpolator(lpratio,kpoints,eigens,fermie,nelect,cell,symrel,time_rev,verbose=verbose) #kpoints_path = path.get_klist()[:,:3] qp_eigens_kpath = skw.interp_kpts(kpoints_path).eigens[0] From f7fc1a824fd8e58288b6f811207cd5da0f442c29 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 16 Jan 2023 08:36:44 +0100 Subject: [PATCH 372/497] Update README.md Added RR to list of collaborators --- README.md | 1 + 1 file changed, 1 insertion(+) diff --git a/README.md b/README.md index ddf43bf7..f2f477b0 100644 --- a/README.md +++ b/README.md @@ -51,6 +51,7 @@ Current developers and maintainers: Collaborators include(d) - Alexandre Morlet - Davide Romanin +- Riccardo Reho - You if you want to share your scripts! The code is at an ongoing stage of development, help us by sending bug reports, patches and suggestions! From b3d8382f0fbd9423a19180ceb21d69750beb2330 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 6 Feb 2023 16:41:03 +0100 Subject: [PATCH 373/497] Minor changes in electronsdb and qpdb --- yambopy/dbs/electronsdb.py | 5 +++++ yambopy/dbs/qpdb.py | 3 --- 2 files changed, 5 insertions(+), 3 deletions(-) diff --git a/yambopy/dbs/electronsdb.py b/yambopy/dbs/electronsdb.py index bb74428f..32c2e4e2 100644 --- a/yambopy/dbs/electronsdb.py +++ b/yambopy/dbs/electronsdb.py @@ -139,6 +139,11 @@ def getDOS(self,broad=0.1,emin=-10,emax=10,step=0.01,ctype="lorentzian"): """ Calculate the density of states. Should work for metals as well but untested for that case + + It can be used with QP values: + - Instance yamboQPDB + - set self.eigenvalues_ibz = yqp.eigenvalues_qp + - TODO: provide QP broadening QP_broad=yqp.lifetimes """ eigenvalues = self.eigenvalues_ibz weights = self.weights_ibz diff --git a/yambopy/dbs/qpdb.py b/yambopy/dbs/qpdb.py index 2fee3f6a..bd912f02 100644 --- a/yambopy/dbs/qpdb.py +++ b/yambopy/dbs/qpdb.py @@ -84,9 +84,6 @@ def get_qps(self): # I have shifted ncalculatedkpoints = self.max_kpoint - self.min_kpoint + 1 - print('Calculated kpoints') - print(ncalculatedkpoints) - print() if self.spin is True: eigenvalues_dft = np.zeros([ncalculatedkpoints,self.nbands,2]) eigenvalues_qp = np.zeros([ncalculatedkpoints,self.nbands,2]) From d3f1b6d9ea006db994bacd99325484bc45820535 Mon Sep 17 00:00:00 2001 From: mikibonacci Date: Mon, 13 Mar 2023 10:55:06 +0000 Subject: [PATCH 374/497] adding import qpdb in excitondb --- yambopy/dbs/excitondb.py | 1 + 1 file changed, 1 insertion(+) diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index 5ff9b630..ce92b7e3 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -7,6 +7,7 @@ from yambopy.dbs.savedb import * from yambopy.dbs.latticedb import * from yambopy.dbs.electronsdb import * +from yambopy.dbs.qpdb import * class ExcitonList(): From e9997dc8db5ba3ce384bf6678f17dbff210ec567 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Wed, 15 Mar 2023 14:15:32 +0100 Subject: [PATCH 375/497] - Added new class YamboRefineElphDB to refine ndb.elph_gkkp_expanded databases: * replace phonon frequencies with smoother interpolated ones from matdyn.x, including ASR and LOTO treatment * replace value of electron-phonon coupling at q=0 for LO mode with average of first nearest-neighbour value (useful for 2D polar systems, gives a flattened cusp). - Updated author list --- setup.py | 2 +- yambopy/__init__.py | 1 + yambopy/dbs/excitondb.py | 24 +- yambopy/gkkp/refine_gkkp.py | 492 ++++++++++++++++++++++++++++++++++++ 4 files changed, 507 insertions(+), 12 deletions(-) create mode 100644 yambopy/gkkp/refine_gkkp.py diff --git a/setup.py b/setup.py index 954b9d0e..2775646a 100644 --- a/setup.py +++ b/setup.py @@ -32,7 +32,7 @@ setup(name='yambopy', version='1', description='Pre-Postprocessing and automatic workflows for Yambo (and Quantum Espresso).', - author='Henrique Miranda, Alejandro Molina Sanchez, Fulvio Paleari, Alexandre Morlet', + author='Fulvio Paleari, Alejandro Molina-Sánchez, Riccardo Reho, Davide Romanin, Alexandre Morlet and Henrique Miranda', author_email='fulvio.paleari90@gmail.com', requires=['numpy','scipy','matplotlib','netCDF4','pyyaml','lxml'], scripts=['scripts/yambopy'], diff --git a/yambopy/__init__.py b/yambopy/__init__.py index 4f3546d5..750c5635 100644 --- a/yambopy/__init__.py +++ b/yambopy/__init__.py @@ -90,6 +90,7 @@ class yambopyenv(): #gkkp files from yambopy.gkkp.compute_gkkp import * +from yambopy.gkkp.refine_gkkp import * #data from yambopy.data import * diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index 86fc1e3a..dc28ca84 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -804,6 +804,8 @@ def plot_exciton_2D_ax(self,ax,excitons,f=None,mode='hexagon',limfactor=0.8,spin else: x,y,weights_bz_sum = self.get_exciton_2D(excitons,f=f) + weights_bz_sum=weights_bz_sum/np.max(weights_bz_sum) + #filter points outside of area lim = np.max(self.lattice.rlat)*limfactor dlim = lim*1.1 @@ -822,21 +824,21 @@ def plot_exciton_2D_ax(self,ax,excitons,f=None,mode='hexagon',limfactor=0.8,spin if mode == 'hexagon': scale = kwargs.pop('scale',1) if spin_pol is 'up': - ax.scatter(x,y,s=scale,marker='H',c=weights_bz_sum_up,rasterized=True,**kwargs) + s=ax.scatter(x,y,s=scale,marker='H',c=weights_bz_sum_up,rasterized=True,**kwargs) elif spin_pol is 'dw': - ax.scatter(x,y,s=scale,marker='H',c=weights_bz_sum_dw,rasterized=True,**kwargs) + s=ax.scatter(x,y,s=scale,marker='H',c=weights_bz_sum_dw,rasterized=True,**kwargs) else: - ax.scatter(x,y,s=scale,marker='H',c=weights_bz_sum,rasterized=True,**kwargs) + s=ax.scatter(x,y,s=scale,marker='H',c=weights_bz_sum,rasterized=True,**kwargs) ax.set_xlim(-lim,lim) ax.set_ylim(-lim,lim) elif mode == 'square': scale = kwargs.pop('scale',1) if spin_pol is 'up': - ax.scatter(x,y,s=scale,marker='s',c=weights_bz_sum_up,rasterized=True,**kwargs) + s=ax.scatter(x,y,s=scale,marker='s',c=weights_bz_sum_up,rasterized=True,**kwargs) elif spin_pol is 'dw': - ax.scatter(x,y,s=scale,marker='s',c=weights_bz_sum_dw,rasterized=True,**kwargs) + s=ax.scatter(x,y,s=scale,marker='s',c=weights_bz_sum_dw,rasterized=True,**kwargs) else: - ax.scatter(x,y,s=scale,marker='s',c=weights_bz_sum,rasterized=True,**kwargs) + s=ax.scatter(x,y,s=scale,marker='s',c=weights_bz_sum,rasterized=True,**kwargs) ax.set_xlim(-lim,lim) ax.set_ylim(-lim,lim) elif mode == 'rbf': @@ -865,19 +867,19 @@ def plot_exciton_2D_ax(self,ax,excitons,f=None,mode='hexagon',limfactor=0.8,spin weights_bz_sum[:,col] = rbfi(x,np.ones_like(x)*y[col]) # NB we have to take the transpose of the imshow data to get the correct plot if spin_pol is 'up': - ax.imshow(weights_bz_sum_up.T,interpolation=interp_method,extent=[-lim,lim,-lim,lim]) + s=ax.imshow(weights_bz_sum_up.T,interpolation=interp_method,extent=[-lim,lim,-lim,lim]) elif spin_pol is 'dw': - ax.imshow(weights_bz_sum_dw.T,interpolation=interp_method,extent=[-lim,lim,-lim,lim]) + s=ax.imshow(weights_bz_sum_dw.T,interpolation=interp_method,extent=[-lim,lim,-lim,lim]) else: - ax.imshow(weights_bz_sum.T,interpolation=interp_method,extent=[-lim,lim,-lim,lim]) + s=ax.imshow(weights_bz_sum.T,interpolation=interp_method,extent=[-lim,lim,-lim,lim]) title = kwargs.pop('title',str(excitons)) - + ax.set_title(title) ax.set_aspect('equal') ax.set_xticks([]) ax.set_yticks([]) - return ax + return ax,s def get_exciton_3D(self,excitons,f=None): """get data of the exciton in 2D""" diff --git a/yambopy/gkkp/refine_gkkp.py b/yambopy/gkkp/refine_gkkp.py new file mode 100644 index 00000000..4f439d63 --- /dev/null +++ b/yambopy/gkkp/refine_gkkp.py @@ -0,0 +1,492 @@ +from yambopy import * + +def phonon_overlap(mode1,mode2): + """ + Compute the overlap between phonon eigenvectors e_ka,n (q). + This can be useful to disentangle phonon modes along a q-direction. + + - See Zacharias and Giustino PRR 2020, Eq. (55) + + k -> atomic index + a -> Cartesian index + n -> branch index + q -> momentum index + + (the eigenvectors are complex) + + :: mode1 is e (q1) + :: mode2 is e (q2) + + Eigenvectors are read from prefix.dynq files (QE) + + The overlap matrix is: + + M_nm(q1,q2) = \sum_ka e_ka,n (q1) e^*_ka,m (q2) + """ + + # Overlap matrix + M = np.einsum('nka,mka->nm',mode1,np.conj(mode2)) + + # Debug (explicit equivalent of einsum) + #M2 = np.zeros([nmodes,nmodes],dtype=np.complex) + #for n in range(nmodes): + # for m in range(nmodes): + # for k in range(natoms): + # for a in range(3): + # M2[n,m] += mode1[n,k,a]*np.conj(mode2[m,k,a]) + + return M + +class YamboRefineElphDB(): + """ + This class: + + (i) replaces the phonon energies stored in the ndb.elph_gkkp_expanded + databases with those resulting from matdyn.x, which include ASR and LOTO + proper treatment + + (ii) for 2D systems, replaces the values of g_LO(q=0), which is zero in a QE + calculation, with the average absolute value of the closest q/=0 elements, + approximating the correct behaviour (cusp) for dense enough q-sampling + + - Inputs: + :: YamboLatticeDB object + :: folder of ndb.elph_gkkp_expanded databases + :: path of prefix.bn file (from matdyn.x) including filename + :: [optional] index of LO branch to correct at q=0 + :: [optional] path of prefix.dyn files (from matdyn.x) including filename w/out q-label + :: REPLACE: if True, will prompt the user about editing the databases + + - Usage and main variables: + :: yelph = YamboRefineElphDB(ylat, ... args ... ) + + :: Has all relevant attributes for easy testing + :: Contains testing functions to plot q-BZ map and phonon dispersion to be manually edited + + :: Uses branch disentangling to check for nearest-neighbour LO modes. This can be done + by reading eigenvectors either from yambo or from prefix.dyn files. + BEWARE!! Orderings may change in the two cases!! + """ + def __init__(self,lattice,filename='ndb.elph_gkkp_expanded',folder_gkkp='SAVE',out_matdyn='prefix.freq',LO_ind=None,matdyn_filename='prefix.dyn',REPLACE=False): + # Find correct database names + filename = "%s/%s"%(folder_gkkp,filename) + self.frag_filename = filename + "_fragment_" + self.matdyn = out_matdyn + self.dyn_files = matdyn_filename + if LO_ind is not None: self.LO = LO_ind + + # Check if databases exist. Exit if header is missing. + try: database = Dataset(filename) + except: raise FileNotFoundError("error opening header %s"%filename) + try: + database_frag = Dataset("%s1"%self.frag_filename) + database_frag.close() + except: + raise FileNotFoundError("Database fragment at q=0 not detected") + + #read qpoints + self.alat = lattice.alat + self.rlat = lattice.rlat + self.sym_car = lattice.sym_car + self.qpoints = database.variables['PH_Q'][:].T + self.car_qpoints = np.array([ q/self.alat for q in self.qpoints ]) + #read dimensions of electron phonon parameters + self.nmodes, self.nqpoints, self.nkpoints, self.nbands = database.variables['PARS'][:4].astype(int) + self.natoms = int(self.nmodes/3) + try: # Check if K-point list is provided (upon expansion) + self.kpoints_elph = database.variables['PH_K'][:].T + self.car_kpoints = np.array([ k/self.alat for k in self.kpoints_elph ]) + database.close() + except KeyError: + database.close() + + #Check how many databases are present + self.nfrags = self.nqpoints + for iq in range(self.nqpoints): + if not os.path.isfile("%s%d"%(self.frag_filename,iq+1)): + self.nfrags = iq + break + if self.nfrags!=self.nqpoints: raise FileNotFoundError("Found: %d fragments. Needed: %d"%(self.nfrags,self.nqpoints)) + + #Check presence of matdyn output + if not os.path.isfile(self.matdyn): raise FileNotFoundError("Matdyn 'prefix.freq' file not found") + + # Now the checks are done, we can continue + # Frequencies part + self.read_frequencies_yambo() + self.read_matdyn() + self.expand_kpoints() + self.expand_frequencies() + # LO mode part + if LO_ind is not None: + self.find_nearest_qneighbor() + self.find_nearest_modes(mode='matdyn') + self.get_LO_modes() + + # Now that we have everything, we can edit the DBs + if REPLACE: + self.replace_frequencies() + self.replace_LO_modes() + + def read_frequencies_yambo(self): + """ + Read phonon frequencies in eV + """ + self.ph_energies = np.zeros([self.nfrags,self.nmodes]) + + for iq in range(self.nfrags): + fil = self.frag_filename + "%d"%(iq+1) + database = Dataset(fil,'r') + self.ph_energies[iq] = np.sqrt(database.variables['PH_FREQS%d'%(iq+1)][:])*ha2ev + database.close() + + def read_eigenvectors(self,iq,mode='matdyn'): + """ Wrapper for either matdyn or yambo reading + """ + if mode=='matdyn': return self.read_eigenvectors_matdyn(iq) + if mode=='yambo': return self.read_eigenvectors_yambo(iq) + + + def read_eigenvectors_yambo(self,iq): + """ + Read phonon eigenvectors + """ + ph_eigenvectors = np.zeros([self.nmodes,self.natoms,3],dtype=np.complex64) + + fil = self.frag_filename + "%d"%(iq+1) + database= Dataset(fil) + eigs_q = database.variables['POLARIZATION_VECTORS'][:].T + ph_eigenvectors = eigs_q[0,:,:,:] + eigs_q[1,:,:,:]*1j + database.close() + + return ph_eigenvectors + + def read_matdyn(self): + """ Read prefix.freq file + - Read qpoints (ibz) + - Read frequencies (ibz) + - Transform into bz + """ + invcm2eV = 1.23981e-4 + f = open(self.matdyn,'r') + lines = f.readlines() + Nq_ibz = int(lines[0].split()[-2]) + lines = lines[1:] + Nlines = len(lines) + if Nlines % Nq_ibz != 0: raise ValueError("Something wrong in matdyn file!") + nstep = int(Nlines/Nq_ibz) + qpts_matdyn = [] + freqs_matdyn = [] + for iq in range(Nq_ibz): + qpts_matdyn.append([float(i) for i in lines[iq*nstep].split()]) + aux = [] + for i1 in range(1,nstep): aux += [ float(i) for i in lines[iq*nstep+i1].split() ] + freqs_matdyn.append(aux) + self.qpts_matdyn = np.array(qpts_matdyn)/self.alat[0] + self.freqs_matdyn = np.array(freqs_matdyn)*invcm2eV + if np.any(self.freqs_matdyn<0.): print("[WARNING] NEGATIVE frequencies found in the matdyn file!") + + def expand_kpoints(self,atol=1e-6,verbose=1): + """ + Expand matdyn qpoints + """ + #check if the kpoints were already exapnded + kpoints_indexes = [] + kpoints_full = [] + symmetry_indexes = [] + + #kpoints in the full brillouin zone organized per index + kpoints_full_i = {} + + #expand using symmetries + for nk,k in enumerate(self.qpts_matdyn): + + #if the index in not in the dicitonary add a list + if nk not in kpoints_full_i: + kpoints_full_i[nk] = [] + + for ns,sym in enumerate(self.sym_car): + + new_k = np.dot(sym,k) + + #check if the point is inside the bounds + k_red = car_red([new_k],self.rlat)[0] + k_bz = (k_red+atol)%1 + + #if the vector is not in the list of this index add it + if not vec_in_list(k_bz,kpoints_full_i[nk]): + kpoints_full_i[nk].append(k_bz) + kpoints_full.append(new_k) + kpoints_indexes.append(nk) + symmetry_indexes.append(ns) + continue + + #calculate the weights of each of the kpoints in the irreducible brillouin zone + nkpoints_full = len(kpoints_full) + weights = np.zeros([nkpoints_full]) + for nk in kpoints_full_i: + weights[nk] = float(len(kpoints_full_i[nk]))/nkpoints_full + + if verbose: print("%d kpoints expanded to %d"%(len(self.qpts_matdyn),len(kpoints_full))) + + #set the variables + self.weights_ibz = np.array(weights) + self.qpoints_indices = np.array(kpoints_indexes) + self.symmetry_indices = np.array(symmetry_indexes) + self.iku_matdyn_qpoints = np.array([k*self.alat for k in kpoints_full]) + self.car_matdyn_qpoints = np.array(kpoints_full) + + def expand_frequencies(self): + self.matdyn_ph_energies = np.zeros([self.nqpoints,self.nmodes]) + for iq in range(self.nqpoints): self.matdyn_ph_energies[iq] = self.freqs_matdyn[self.qpoints_indices[iq]] + + def read_eigenvectors_matdyn(self,iq): + """ + Read eigenvectors from dyn files + """ + ph_raw_energies = np.zeros(self.nmodes) + ph_eigen = np.zeros([self.nmodes,self.natoms,3],dtype=np.complex) + f = open(self.dyn_files+str(iq+1), "r") + start_line = -(self.natoms+1)*self.nmodes-1 + end_line = -1 + data = f.readlines()[start_line:end_line] + # First read frequencies (convert to eV, so far unused) + im=0 + for line in data: + if 'freq' in line: + ph_raw_energies[im] = float(line.split()[-2])/ev2cm1 + im+=1 + # Next read eigenmodes + im=0 + for im in range(self.nmodes): + for iat in range(self.natoms): + ind = im*(self.natoms+1)+1+iat + tmp = data[ind].split() + ph_eigen[im,iat,0] = float(tmp[1])+1j*float(tmp[2]) + ph_eigen[im,iat,1] = float(tmp[3])+1j*float(tmp[4]) + ph_eigen[im,iat,2] = float(tmp[5])+1j*float(tmp[6]) + + return ph_eigen + + def find_nearest_qneighbor(self, max_NN=12, atol=1e-4): + """ Finds the first nearest-neighbour points + to q=(0,0,0) in the q-grid. This is intended to be + the first shell of NN in a *regular grid*. + + Function can be improved to find first NN across x,y,z if the + grid is anisotropic. + + :: max_NN must be >= number of first NN + """ + + from sklearn.neighbors import KDTree + + qpts = self.car_qpoints + + # Build a KDTree from the grid points + tree = KDTree(qpts) + + # Find the indices of the max_NN nearest neighbors of G + distances, indices = tree.query(np.array([qpts[0]]), k=10) + distances, indices = [distances[0][1:],indices[0][1:]] + + # Select only the first NN up to atol + min_dist = min(distances) + q_NN = [] + for iq, qdist in enumerate(distances): + if np.isclose(qdist,min_dist,atol=atol,rtol=atol): q_NN.append(indices[iq]) + + self.q_NN = sorted(q_NN) + self.N_NN = len(self.q_NN) + + def find_nearest_modes(self,mode='matdyn',verbose=1): + """ + Find the indices of the LO-adjacent mode at q/=0 + corresponding to the first NN of q=0. + + We use the overlap matrix. + """ + # q=0 modes + eig0 = self.read_eigenvectors(0,mode=mode) + print(eig0.shape) + # NN modes + self.modes_NN = [] + for iq in self.qpoints_indices[self.q_NN]: + # (i) Read all the modes at iq_NN (in the IBZ) + eigq = self.read_eigenvectors(iq,mode=mode) + # (ii) Get the overlap of all the modes with those at q=0 + Overlap_matrix = phonon_overlap(eig0,eigq) + # (iii) Find the mode with highest overlap with LO mode + overlap = 0. + best_mode = self.LO + for im in range(self.nmodes): + ref_value = np.abs(Overlap_matrix[self.LO,im]) + if ref_value > overlap: + overlap = ref_value + best_mode = im + # (iv) Obtain mode index of NN of LO modes + self.modes_NN.append(best_mode) + + if verbose: + if best_mode==self.LO: + print("==== No crossings detected ===") + print("Phonon mode #%d at q 0 remains phonon mode #%d at q #%d"%(self.LO,best_mode,iq)) + else: + print("==== Crossings detected ===") + print("Phonon mode #%d at q 0 becomes phonon mode #%d at q #%d"%(self.LO,best_mode,iq)) + + def get_LO_modes(self): + """ Obtain values for LO modes + """ + # gkkp[q][k][bnd2][bnd1][mode][cmplx] + dvscf_NN = np.zeros([self.N_NN,self.nkpoints,self.nbands,self.nbands,self.nmodes],dtype=np.complex64) + + for iq,Q in enumerate(self.q_NN): + fil = self.frag_filename + "%d"%(Q+1) + database = Dataset(fil) + dvscf_aux = database.variables['ELPH_GKKP_Q%d'%(Q+1)][:] + dvscf_NN[iq] = dvscf_aux[:,:,:,:,0] + 1j*dvscf_aux[:,:,:,:,1] + database.close() + + # Check integrity of elph values + if np.isnan(dvscf_NN).any(): print('[WARNING] NaN values detected in elph database.') + + # Compute modulus of NN g_LO(q_NN) and average it to g_LO_new + g_LO_new = np.zeros([self.nkpoints,self.nbands,self.nbands]) + for iq in range(self.N_NN): g_LO_new += np.abs(dvscf_NN[iq,:,:,:,self.modes_NN[iq]]) + self.g_LO_new = g_LO_new/len(self.q_NN) + + # Read dvscf at q=0 + fil = self.frag_filename + "1" + database = Dataset(fil) + self.dvscf_0 = database.variables['ELPH_GKKP_Q1'][:] + database.close() + self.g_LO_old = self.dvscf_0[:,:,:,self.LO,0] + 1j*self.dvscf_0[:,:,:,self.LO,1] + + def replace_frequencies(self): + """ + """ + usr_inp = input("Smooth frequencies from matdyn.x will replace raw ones in the ndb.elph_gkkp* databases. Proceed ['y','n']? ") + if usr_inp != 'y': + print("Frequencies not replaced.") + else: + + aux_ph_energies = (self.matdyn_ph_energies/ha2ev)**2. + + for iq in range(self.nfrags): + fil = self.frag_filename + "%d"%(iq+1) + database = Dataset(fil,'r+') + database.variables['PH_FREQS%d'%(iq+1)][:] = aux_ph_energies[iq] + database.close() + + print("Frequencies replaced.") + + def replace_LO_modes(self): + """ + """ + usr_inp = input("The LO matrix elements at q=0 will be replaced with the |average| of their q nearest neighbors. Proceed ['y','n']? ") + if usr_inp != 'y': + print("LO matrix elements not replaced.") + else: + + # Replace values for LO mode + self.dvscf_0[:,:,:,self.LO,0] = self.g_LO_new + self.dvscf_0[:,:,:,self.LO,1] = 0. + + # Write dvscf at q=0 + fil = self.frag_filename + "1" + database = Dataset(fil,"r+") + database.variables['ELPH_GKKP_Q1'][:] = self.dvscf_0 + database.close() + + print("LO phonon modes replaced.") + + ### MATERIAL-DEPENDENT TEST FUNCTIONS ### + def plot_qBZ(self,title="",save=False,mode='yambo'): + """Plot annotated q-points in qBZ + """ + if mode=='yambo': points = self.car_qpoints + if mode=='matdyn': points = self.car_matdyn_qpoints + fig = plt.figure(figsize=(9,9)) + ax = plt.gca() + ax.add_patch(BZ_hexagon(self.rlat,color='black',linewidth=1.)) + ax.set_aspect('equal') + ax.set_title(title) + ax.scatter(points[:,0],points[:,1],marker='H',s=80,color='teal',linewidth=0.5,edgecolors='black',label='expanded') + for i_k,kpt in enumerate(points): + kx,ky = kpt[0],kpt[1] + ax.annotate(i_k, (kx,ky), color='teal', xytext=(kx+0.0005,ky+0.001), fontsize=12) + if save: plt.savefig('%s.pdf'%title) + plt.show() + + def find_path(self,path='GMKG',mode='yambo'): + """ + path: only GMKG + Give indices taken from plot_BZ + """ + if mode=='yambo': + pts=self.car_qpoints + energies=self.ph_energies + if mode=='matdyn': + pts=self.car_matdyn_qpoints + energies=self.matdyn_ph_energies + + iG, iM, iK= [0,31,142] + Sindx = [0,6,8,12] + band_indices = [0,1,7,13,19,25,31,118,142,124,88,34,0] + pts[iM] = np.abs(pts[iM]) + + Np = len(band_indices) + Nb = energies.shape[1] + band_momenta = np.zeros(Np) + band_energies= np.zeros([Np,Nb]) + nrm = np.linalg.norm + for ip in range(1,Np): band_momenta[ip] = band_momenta[ip-1]+nrm(pts[band_indices[ip]]-pts[band_indices[ip-1]]) + for ip in range(Np): band_energies[ip] = energies[band_indices[ip],:] + + return Sindx, band_momenta, band_energies + + def plot_bands(self,bnd_rng,plt_show=True): + """ + Phonon bands from gkkp (1) and matdyn (2) + bnd_rng: [b_first, b_last] + """ + Sindx, x1, y1 = self.find_path() + _, x2, y2 = self.find_path(mode='matdyn') + y1 = y1*1000. + y2 = y2*1000. + + title='Phonon dispersion' + clr1='teal' + clr2='orange' + flnm='Phon_Bands.pdf' + ms1=18 + ms2=10 + lab1 = 'ndb.elph' + lab2 = 'matdyn' + + fig = plt.figure(figsize=(8,6)) + ax = plt.gca() + b_i, b_o = bnd_rng + ax.set_xlim(x1[0]-0.01,x1[-1]+0.01) + + Spts = [x1[Sindx[0]],x1[Sindx[1]],x1[Sindx[2]],x1[Sindx[-1]]] + Slabs = ['G','M','K','G'] + + for PT in Spts: ax.axvline(PT,c='black') + ax.set_xticks(Spts) + ax.set_xticklabels(Slabs) + ax.set_ylabel('Energy (meV)') + for ib in range(b_i,b_o+1): + if ib==b_i: + ax.plot(x1,y1[:,ib],'.-',markersize=ms1,c=clr1,label=lab1) + ax.plot(x2,y2[:,ib],'^-',markersize=ms2,c=clr2,label=lab2) + else: + ax.plot(x1,y1[:,ib],'.-',markersize=ms1,c=clr1) + ax.plot(x2,y2[:,ib],'^-',markersize=ms2,c=clr2) + + plt.legend() + plt.savefig(flnm) + if plt_show: plt.show() + + ### END MATERIAL-DEPENDENT TEST FUNCTIONS ### From 491f3c2a20f84e9fb02305ceca789d2cdb706503 Mon Sep 17 00:00:00 2001 From: palful Date: Sat, 18 Mar 2023 09:04:57 +0100 Subject: [PATCH 376/497] Changes to refine_gkkp --- yambopy/gkkp/refine_gkkp.py | 43 ++++++++++++++++++++++++++----------- 1 file changed, 31 insertions(+), 12 deletions(-) diff --git a/yambopy/gkkp/refine_gkkp.py b/yambopy/gkkp/refine_gkkp.py index 4f439d63..56dcff18 100644 --- a/yambopy/gkkp/refine_gkkp.py +++ b/yambopy/gkkp/refine_gkkp.py @@ -120,7 +120,7 @@ def __init__(self,lattice,filename='ndb.elph_gkkp_expanded',folder_gkkp='SAVE',o # LO mode part if LO_ind is not None: self.find_nearest_qneighbor() - self.find_nearest_modes(mode='matdyn') + self.find_nearest_modes(mode='yambo') self.get_LO_modes() # Now that we have everything, we can edit the DBs @@ -189,6 +189,9 @@ def read_matdyn(self): def expand_kpoints(self,atol=1e-6,verbose=1): """ Expand matdyn qpoints + + WARNING: In general, ths q-expansion will not follow the same + ordering of Yambo. """ #check if the kpoints were already exapnded kpoints_indexes = [] @@ -415,15 +418,29 @@ def plot_qBZ(self,title="",save=False,mode='yambo'): ax.scatter(points[:,0],points[:,1],marker='H',s=80,color='teal',linewidth=0.5,edgecolors='black',label='expanded') for i_k,kpt in enumerate(points): kx,ky = kpt[0],kpt[1] - ax.annotate(i_k, (kx,ky), color='teal', xytext=(kx+0.0005,ky+0.001), fontsize=12) + ax.annotate(i_k, (kx,ky), color='red', xytext=(kx+0.0005,ky+0.001), fontsize=5) if save: plt.savefig('%s.pdf'%title) plt.show() - def find_path(self,path='GMKG',mode='yambo'): + def find_path(self,indx_0,indx_1,band_indx,path='GMKG',mode='yambo'): """ path: only GMKG - Give indices taken from plot_BZ + + :: indx_0 = list of high-symmetry point indices (e.g. G,M,K) + :: indx_1 = list of high-symm. indx. in band path including end point + :: band_indices = indices of band path + + The above variables must be taken manually from plot_qBZ maps. + + Example for 12x12x1 grid: + + indx_0 = [0,31,142] + indx_1 = [0,6,8,12] + band_indx = [0,1,7,13,19,25,31,118,142,124,88,34,0] + """ + if path!='GMKG': raise ValueError("Only 'GMKG' path option is possible") + if mode=='yambo': pts=self.car_qpoints energies=self.ph_energies @@ -431,9 +448,9 @@ def find_path(self,path='GMKG',mode='yambo'): pts=self.car_matdyn_qpoints energies=self.matdyn_ph_energies - iG, iM, iK= [0,31,142] - Sindx = [0,6,8,12] - band_indices = [0,1,7,13,19,25,31,118,142,124,88,34,0] + iG, iM, iK = indx_0 + Sindx = indx_1 + band_indices = band_indx pts[iM] = np.abs(pts[iM]) Np = len(band_indices) @@ -446,13 +463,15 @@ def find_path(self,path='GMKG',mode='yambo'): return Sindx, band_momenta, band_energies - def plot_bands(self,bnd_rng,plt_show=True): + def plot_bands(self,bnd_rng,indx_0,indx_1,band_indx,plt_show=True): """ Phonon bands from gkkp (1) and matdyn (2) bnd_rng: [b_first, b_last] + + See above function for meaning of indx arguments. """ - Sindx, x1, y1 = self.find_path() - _, x2, y2 = self.find_path(mode='matdyn') + Sindx, x1, y1 = self.find_path(indx_0,indx_1,band_indx) + _, x2, y2 = self.find_path(indx_0,indx_1,band_indx,mode='matdyn') y1 = y1*1000. y2 = y2*1000. @@ -460,8 +479,8 @@ def plot_bands(self,bnd_rng,plt_show=True): clr1='teal' clr2='orange' flnm='Phon_Bands.pdf' - ms1=18 - ms2=10 + ms1=10 + ms2=6 lab1 = 'ndb.elph' lab2 = 'matdyn' From bdbecb6090f35349f56073c8b2ed6ecea0770384 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 20 Mar 2023 11:59:46 +0100 Subject: [PATCH 377/497] - elphondb: added support for reading databases with custom band numbers (GkkpBands option in ypp_ph input) - refine_gkkp: added transposed symmetry k-point expansion which coincides with yambo default (to be tested for latticedb) --- yambopy/dbs/elphondb.py | 10 ++++++++-- yambopy/dbs/latticedb.py | 2 +- yambopy/gkkp/refine_gkkp.py | 27 ++++++++++++++++++++------- 3 files changed, 29 insertions(+), 10 deletions(-) diff --git a/yambopy/dbs/elphondb.py b/yambopy/dbs/elphondb.py index ed4fc24f..c77d6927 100644 --- a/yambopy/dbs/elphondb.py +++ b/yambopy/dbs/elphondb.py @@ -83,7 +83,13 @@ def __init__(self,lattice,filename='ndb.elph_gkkp',folder_gkkp='SAVE',save='SAVE self.qpoints = database.variables['PH_Q'][:].T self.car_qpoints = np.array([ q/self.alat for q in self.qpoints ]) #read dimensions of electron phonon parameters - self.nmodes, self.nqpoints, self.nkpoints, self.nbands = database.variables['PARS'][:4].astype(int) + self.nmodes, self.nqpoints, self.nkpoints, b_1, b_2 = database.variables['PARS'][:5].astype(int) + if b_1>b_2: # Old database (no GkkpBands in PARS) + self.nbands = b_1 + self.b_in, self.b_out = [0,self.nbands-1] + else: # New database (PARS with GkkpBands) + self.b_in, self.b_out = [b_1-1,b_2-1] + self.nbands = b_2-b_1+1 self.natoms = int(self.nmodes/3) try: # Check if K-point list is provided (upon expansion), otherwise use the one from ns.db1 self.kpoints_elph = database.variables['PH_K'][:].T @@ -274,7 +280,7 @@ def __str__(self,verbose=False): app('nkpoints: %d'%self.nkpoints) app('nmodes: %d'%self.nmodes) app('natoms: %d'%self.natoms) - app('nbands: %d'%self.nbands) + app('nbands: %d (%d - %d)'%(self.nbands,self.b_in,self.b_out)) if self.nfrags == self.nqpoints: app('fragments: %d'%self.nfrags) else: app('fragments: %d [WARNING] nfrags < nqpoints'%self.nfrags) if self.are_bare_there: app('bare couplings are present') diff --git a/yambopy/dbs/latticedb.py b/yambopy/dbs/latticedb.py index a524ef90..13eea366 100644 --- a/yambopy/dbs/latticedb.py +++ b/yambopy/dbs/latticedb.py @@ -127,7 +127,7 @@ def nsym(self): @property def rlat(self): - """caclulate the reciprocal lattice""" + """calculate the reciprocal lattice""" if not hasattr(self,'_rlat'): self._rlat = rec_lat(self.lat) return self._rlat diff --git a/yambopy/gkkp/refine_gkkp.py b/yambopy/gkkp/refine_gkkp.py index 56dcff18..4ab72dc3 100644 --- a/yambopy/gkkp/refine_gkkp.py +++ b/yambopy/gkkp/refine_gkkp.py @@ -115,7 +115,7 @@ def __init__(self,lattice,filename='ndb.elph_gkkp_expanded',folder_gkkp='SAVE',o # Frequencies part self.read_frequencies_yambo() self.read_matdyn() - self.expand_kpoints() + self.expand_kpoints(mode='yambo') self.expand_frequencies() # LO mode part if LO_ind is not None: @@ -186,12 +186,19 @@ def read_matdyn(self): self.freqs_matdyn = np.array(freqs_matdyn)*invcm2eV if np.any(self.freqs_matdyn<0.): print("[WARNING] NEGATIVE frequencies found in the matdyn file!") - def expand_kpoints(self,atol=1e-6,verbose=1): + def expand_kpoints(self,atol=1e-6,verbose=1,mode='yambopy'): """ Expand matdyn qpoints - WARNING: In general, ths q-expansion will not follow the same - ordering of Yambo. + mode = 'yambopy': uses symmetries as read from DB. In general, this + q-expansion will not follow the same ordering of Yambo. + + k_i = S_i k + + mode = 'yambo': uses transposes of the symmetries. This coincides with the + Yambo expansion + + k_i = (S_i)^T k """ #check if the kpoints were already exapnded kpoints_indexes = [] @@ -200,7 +207,13 @@ def expand_kpoints(self,atol=1e-6,verbose=1): #kpoints in the full brillouin zone organized per index kpoints_full_i = {} - + + if mode=='yambopy': sym_car_to_apply = self.sym_car + if mode=='yambo' : + sym_car_to_apply = np.copy(self.sym_car) + sym_car_to_apply = np.transpose(self.sym_car, (0, 2, 1)) + #for ns in range(len(self.sym_car)): sym_car_to_apply[ns] = self.sym_car[ns].T + #expand using symmetries for nk,k in enumerate(self.qpts_matdyn): @@ -208,7 +221,7 @@ def expand_kpoints(self,atol=1e-6,verbose=1): if nk not in kpoints_full_i: kpoints_full_i[nk] = [] - for ns,sym in enumerate(self.sym_car): + for ns,sym in enumerate(sym_car_to_apply): new_k = np.dot(sym,k) @@ -242,7 +255,7 @@ def expand_kpoints(self,atol=1e-6,verbose=1): def expand_frequencies(self): self.matdyn_ph_energies = np.zeros([self.nqpoints,self.nmodes]) for iq in range(self.nqpoints): self.matdyn_ph_energies[iq] = self.freqs_matdyn[self.qpoints_indices[iq]] - + def read_eigenvectors_matdyn(self,iq): """ Read eigenvectors from dyn files From a71c14b194f03445045ad5edf01d7cff7948aa9b Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Tue, 21 Mar 2023 10:48:51 +0100 Subject: [PATCH 378/497] Added transpose expansion mode to latticedb (matching yambo expansion) and changed plot_elph to support k and q maps --- yambopy/dbs/elphondb.py | 21 ++++++++++++++------- yambopy/dbs/latticedb.py | 19 ++++++++++++++----- 2 files changed, 28 insertions(+), 12 deletions(-) diff --git a/yambopy/dbs/elphondb.py b/yambopy/dbs/elphondb.py index c77d6927..a5860945 100644 --- a/yambopy/dbs/elphondb.py +++ b/yambopy/dbs/elphondb.py @@ -223,12 +223,18 @@ def get_gkkp_mixed(self): self.gkkp_mixed = np.real(self.gkkp)*np.real(self.gkkp_bare)+np.imag(self.gkkp)*np.imag(self.gkkp_bare) @add_fig_kwargs - def plot_elph(self,data,plt_show=False,plt_cbar=False,**kwargs): + def plot_elph(self,data,kcoords=None,plt_show=False,plt_cbar=False,**kwargs): """ - 2D scatterplot in the k-BZ of the quantity A_{k}(iq,inu,ib1,ib2). - - Any real quantity which is a function of only the k-grid may be supplied. - The indices iq,inu,ib1,ib2 are user-specified. + 2D scatterplot in the BZ: + + (i) in k-space of the quantity A_{k}(iq,inu,ib1,ib2). + (ii) in q-space of the quantity A_{q}(ik,inu,ib1,ib2). + + Any real quantity which is a function of only the k-grid or q-grid may be supplied. + The indices iq/ik,inu,ib1,ib2 are user-specified. + + - kcoords refers to the k/q-grid in Cartesian coordinates (i.e., yelph.car_qpoints and similar). + If None is specified, a k-space, fixed-q plot is assumed. - if plt_show plot is shown - if plt_cbar colorbar is shown @@ -237,8 +243,9 @@ def plot_elph(self,data,plt_show=False,plt_cbar=False,**kwargs): NB: So far requires a 2D system. Can be improved to plot BZ planes at constant k_z for 3D systems. """ - kpts = self.car_kpoints - + if kcoords is None: kpts = self.car_kpoints # Assume k-space plot + else: kpts = kcoords # Plot on momentum map supplied by user + # Input check if len(data)!=len(kpts): raise ValueError('Something wrong in data dimensions (%d data vs %d kpts)'%(len(data),len(kpts))) diff --git a/yambopy/dbs/latticedb.py b/yambopy/dbs/latticedb.py index 13eea366..46b0e1de 100644 --- a/yambopy/dbs/latticedb.py +++ b/yambopy/dbs/latticedb.py @@ -29,11 +29,11 @@ def __init__(self,lat=None,alat=None,sym_car=None,iku_kpoints=None, self.ibz_nkpoints = len(iku_kpoints) @classmethod - def from_db(cls,filename='ns.db1',Expand=True): + def from_db(cls,filename='ns.db1',Expand=True,expand_mode=0): return cls.from_db_file(filename,Expand) @classmethod - def from_db_file(cls,filename='ns.db1',Expand=True): + def from_db_file(cls,filename='ns.db1',Expand=True,expand_mode=0): """ Initialize YamboLattice from a local dbfile """ if not os.path.isfile(filename): @@ -60,7 +60,7 @@ def from_db_file(cls,filename='ns.db1',Expand=True): time_rev = dimensions[9] ) y = cls(**args) - if Expand: y.expand_kpoints() + if Expand: y.expand_kpoints(expand_mode) return y @classmethod @@ -192,10 +192,13 @@ def time_rev_list(self): time_rev_list[i] = ( i >= self.nsym/(self.time_rev+1) ) return time_rev_list - def expand_kpoints(self,atol=1e-6,verbose=0): + def expand_kpoints(self,atol=1e-6,verbose=0,expand_mode=0): """ Take a list of qpoints and symmetry operations and return the full brillouin zone with the corresponding index in the irreducible brillouin zone + + :: expand_mode=0 : k' = S k [default] + :: expand_mode=1: k' = S.T k [consistent with yambo] """ #check if the kpoints were already exapnded @@ -206,13 +209,19 @@ def expand_kpoints(self,atol=1e-6,verbose=0): #kpoints in the full brillouin zone organized per index kpoints_full_i = {} + if expand_mode==0: sym_car_to_apply = self.sym_car + if expand_mode==1: + sym_car_to_apply = np.copy(self.sym_car) + sym_car_to_apply = np.transpose(self.sym_car, (0, 2, 1)) + + #expand using symmetries for nk,k in enumerate(self.car_kpoints): #if the index in not in the dicitonary add a list if nk not in kpoints_full_i: kpoints_full_i[nk] = [] - for ns,sym in enumerate(self.sym_car): + for ns,sym in enumerate(sym_car_to_apply): new_k = np.dot(sym,k) From 0e4611fbcef13620287a28f45818944865e2ade5 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Thu, 23 Mar 2023 15:35:42 +0100 Subject: [PATCH 379/497] Fixed issue #39 (wrong conversion in reduced coords in ExcitonDispersion) --- yambopy/bse/bse_dispersion.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/yambopy/bse/bse_dispersion.py b/yambopy/bse/bse_dispersion.py index 0a03b4ba..be669d92 100644 --- a/yambopy/bse/bse_dispersion.py +++ b/yambopy/bse/bse_dispersion.py @@ -53,7 +53,7 @@ def __init__(self,lattice,nexcitons=None,folder='.'): self.nqpoints = nqpoints self.nexcitons = nexcitons self.car_qpoints = car_qpoints - self.red_qpoints = car_red(car_qpoints,lattice.lat) + self.red_qpoints = car_red(car_qpoints,lattice.rlat) self.lattice = lattice self.exc_energies = exc_energies self.exc_tables = exc_tables From 9db96821fbb634bf6d5b1c321655992b6d424104 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Wed, 26 Apr 2023 11:07:27 +0200 Subject: [PATCH 380/497] add legend in spin polarized bands QE --- qepy/pwxml.py | 17 ++++++++++++++--- 1 file changed, 14 insertions(+), 3 deletions(-) diff --git a/qepy/pwxml.py b/qepy/pwxml.py index 55f4d39a..5a3ee65f 100644 --- a/qepy/pwxml.py +++ b/qepy/pwxml.py @@ -347,8 +347,13 @@ def plot_eigen_ax(self,ax,path_kpoints=[],xlim=(),ylim=(),color='r',**kwargs): eigen1 = np.array(self.eigen1) for ib in range(self.nbands_up): - ax.plot(kpoints_dists,eigen1[:,ib] + y_offset, '%s-'%color, lw=lw, zorder=1) # spin-up - ax.plot(kpoints_dists,eigen1[:,ib+self.nbands_up] + y_offset, 'b-', lw=lw, zorder=1) # spin-down + ax.plot(kpoints_dists,eigen1[:,ib] + y_offset, '%s-'%color, lw=lw, zorder=1,label='spin-up') # spin-up + ax.plot(kpoints_dists,eigen1[:,ib+self.nbands_up] + y_offset, 'b-', lw=lw, zorder=1,label='spin-down') # spin-down + + import matplotlib.pyplot as plt + handles, labels = plt.gca().get_legend_handles_labels() + by_label = dict(zip(labels, handles)) + plt.legend(by_label.values(), by_label.keys()) # Case: Non spin polarization else: @@ -362,7 +367,8 @@ def plot_eigen_ax(self,ax,path_kpoints=[],xlim=(),ylim=(),color='r',**kwargs): if ylim: ax.set_ylim(ylim) - def plot_eigen_spin_ax(self,ax,path_kpoints=[],xlim=(),ylim=(),spin_proj=None): + #def plot_eigen_spin_ax(self,ax,path_kpoints=[],xlim=(),ylim=(),spin_proj=None): + def plot_eigen_spin_ax(self,ax,path_kpoints=[],xlim=(),ylim=(),spin_proj=False,spin_folder='.'): # # Careful with variable path. I am substituting vy path_kpoints # To be done in all the code (and in the tutorials) @@ -373,6 +379,11 @@ def plot_eigen_spin_ax(self,ax,path_kpoints=[],xlim=(),ylim=(),spin_proj=None): import matplotlib.pyplot as plt self.spin_proj = np.array(spin_proj) if spin_proj is not None else None + if spin_proj == True: + self.spin_projection(spin_dir=3,folder=spin_folder,prefix='bands') + print(self.spin_3) + exit() + if path_kpoints: if isinstance(path_kpoints,Path): path_kpoints = path_kpoints.get_indexes() From 15fcc64ef21da072f3600f47db5a448a53fd5b1e Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Fri, 12 May 2023 19:15:05 +0200 Subject: [PATCH 381/497] small fix in bravais.py --- qepy/bravais.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/qepy/bravais.py b/qepy/bravais.py index 350945fe..a2340f89 100644 --- a/qepy/bravais.py +++ b/qepy/bravais.py @@ -29,6 +29,7 @@ def lattice_dictionary(ibrav): 1 : 'cubic P (sc)', 2 : 'cubic F (fcc)', 3 : 'cubic I (bcc)', + 4 : 'Hexagonal and Trigonal P', 5 : 'Trigonal R, 3fold axis c', 6 : 'Tetragonal P (st)', 7 : 'Tet ragonal I (bct)', @@ -51,6 +52,7 @@ def lattice_type(ibrav,cell): """ ibrav = int(ibrav) lattice = lattice_dictionary(ibrav) + sqrt = np.sqrt if lattice=='Hexagonal and Trigonal P': a = cell[0] @@ -170,4 +172,4 @@ def crys_to_car(lattice_vectors,reciprocal_space=False): G = np.array([ [np.dot(a1,a2) for a1 in lattice_vectors] for a2 in lattice_vectors ]) #Metric tensor in reciprocal space if reciprocal_space: return np.linalg.inv(G) - else: return G \ No newline at end of file + else: return G From 38e5c475215b8bbcb0b1b5f18a16012866024ce7 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Sun, 11 Jun 2023 09:57:51 +0200 Subject: [PATCH 382/497] fixing bug in interpolate --- yambopy/dbs/excitondb.py | 64 ++++++++++++++++++++++++++++++---------- 1 file changed, 48 insertions(+), 16 deletions(-) diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index dc28ca84..15fd221a 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -1064,12 +1064,19 @@ def plot_exciton_bs(self,energies_db,path,excitons,size=1,space='bands',f=None,d def interpolate(self,energies,path,excitons,lpratio=5,f=None,size=1,verbose=True,**kwargs): """ Interpolate exciton bandstructure using SKW interpolation from Abipy + This function is still with some bugs... + for instance, kpoints_indexes should be read from savedb + """ from abipy.core.skw import SkwInterpolator if verbose: print("This interpolation is provided by the SKW interpolator implemented in Abipy") + #print(energies) + #print(k2) + #print(len(k2)) + lattice = self.lattice cell = (lattice.lat, lattice.red_atomic_positions, lattice.atomic_numbers) nelect = 0 @@ -1081,34 +1088,51 @@ def interpolate(self,energies,path,excitons,lpratio=5,f=None,size=1,verbose=True time_rev = True weights = self.get_exciton_weights(excitons) - print('weights.shape') - print(weights.shape) + #print('weights.shape') + #print(weights.shape) weights = weights[:,self.start_band:self.mband] - print('self.start_band') - print(self.start_band) - print('self.mband') - print(self.mband) + #print('self.start_band') + #print(self.start_band) + #print('self.mband') + #print(self.mband) if f: weights = f(weights) size *= 1.0/np.max(weights) ibz_nkpoints = max(lattice.kpoints_indexes)+1 + #k1,k2,k3=self.lattice.expand_kpts() + #print(len(k2)) + #print(len(lattice.kpoints_indexes)) + #print(ibz_nkpoints) + #print('error') kpoints = lattice.red_kpoints #map from bz -> ibz: # bug here? it is self.mband, but why? ibz_weights = np.zeros([ibz_nkpoints,self.mband-self.start_band]) - print('ibz_weights.shape') - print(ibz_weights.shape) - print(self.nbands) - print(self.mband) + #print('ibz_weights.shape') + #print(ibz_weights.shape) + #print(self.nbands) + #print(self.mband) + #print(self.start_band) #exit() ibz_kpoints = np.zeros([ibz_nkpoints,3]) - for idx_bz,idx_ibz in enumerate(lattice.kpoints_indexes): + #print(ibz_weights.shape) + #print(weights.shape) + #print(lattice.kpoints_indexes) + #print('just before error') + #print(len(lattice.kpoints_indexes)) + + # Kpoints indexes must be read from a SAVEDB Class + k1,k2,k3 = energies.expand_kpts() + kpoints_indexes = k2 + + # Fijar este error + for idx_bz,idx_ibz in enumerate(kpoints_indexes): ibz_weights[idx_ibz,:] = weights[idx_bz,:] ibz_kpoints[idx_ibz] = lattice.red_kpoints[idx_bz] + #get eigenvalues along the path if isinstance(energies,(YamboSaveDB,YamboElectronsDB)): - #ibz_energies = energies.eigenvalues[:,self.start_band:self.mband] Old version - ibz_energies = energies.eigenvalues[0,:,self.start_band:self.mband] # SPIN-UP channel + ibz_energies = energies.eigenvalues[0,:,self.start_band:self.mband] elif isinstance(energies,YamboQPDB): ibz_energies = energies.eigenvalues_qp # to be done for spin-UP channel else: @@ -1553,16 +1577,18 @@ def get_exciton_bs_spin_pol(self,energies_db,path,excitons,size_up=1,size_dw=1,s def get_exciton_weights_spin_pol(self,excitons): """get weight of state in each band for spin-polarized case""" - table_up, table_dw = [] , [] + table_up, table_dw, table_updw = [] , [], [] for t,kcv in enumerate(self.table): k,c,v,c_s,v_s = kcv-1 # We substract 1 to be consistent with python numbering of arrays if c_s == 0 and v_s == 0: table_up.append(np.array(kcv[0:3])) if c_s == 1 and v_s == 1: table_dw.append(np.array(kcv[0:3])) - + if c_s == 1 and v_s == 0: + table_updw.append(np.array(kcv[0:3])) table_up=np.array(table_up) table_dw=np.array(table_dw) + table_updw=np.array(table_updw) self.unique_vbands_up = np.unique(table_up[:,1]-1) self.unique_cbands_up = np.unique(table_up[:,2]-1) @@ -1631,9 +1657,15 @@ def interpolate_spin_pol(self,energies,path,excitons,lpratio=5,f=None,size_up=1. # bug here? it is self.mband, but why? ibz_weights_up = np.zeros([ibz_nkpoints,self.mband_up-self.start_band_up]) ibz_weights_dw = np.zeros([ibz_nkpoints,self.mband_dw-self.start_band_dw]) - + ibz_kpoints = np.zeros([ibz_nkpoints,3]) + print(self.mband_up,self.start_band_up) + print(ibz_weights_up.shape) + print(weights_up.shape) + print(lattice.kpoints_indexes) + print('just before error') for idx_bz,idx_ibz in enumerate(lattice.kpoints_indexes): + print(weights_up[idx_bz,:]) ibz_weights_up[idx_ibz,:], ibz_weights_dw[idx_ibz,:]= weights_up[idx_bz,:], weights_dw[idx_bz,:] ibz_kpoints[idx_ibz] = lattice.red_kpoints[idx_bz] From 429e5e947c4e7eb4fd2decdbde9e89e76d0fbba6 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Mon, 12 Jun 2023 08:36:03 +0200 Subject: [PATCH 383/497] fix bug in interpolate function --- yambopy/dbs/excitondb.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index 15fd221a..234f7a45 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -1152,7 +1152,7 @@ def interpolate(self,energies,path,excitons,lpratio=5,f=None,size=1,verbose=True #create band-structure object exc_bands = YambopyBandStructure(energies[0],kpoints_path,kpath=path,weights=exc_weights[0],size=size,**kwargs) - exc_bands.set_fermi(self.nvbands) + #exc_bands.set_fermi(self.nvbands) return exc_bands From 6895fa9a6edcbab82519afb798481b7489df46e3 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Tue, 20 Jun 2023 17:01:58 +0200 Subject: [PATCH 384/497] Update README.md --- README.md | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index f2f477b0..a0180785 100644 --- a/README.md +++ b/README.md @@ -49,9 +49,10 @@ Current developers and maintainers: - [Fulvio Paleari](http://palful.github.io) Collaborators include(d) +- Riccardo Reho - Alexandre Morlet - Davide Romanin -- Riccardo Reho +- Michele Re Fiorentin - You if you want to share your scripts! The code is at an ongoing stage of development, help us by sending bug reports, patches and suggestions! From 5cee45f0cc0d58f9611a93d460a7237407ffe6f3 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Tue, 20 Jun 2023 21:38:33 +0200 Subject: [PATCH 385/497] bug spotted by Lorenzo https://www.yambo-code.eu/forum/viewtopic.php?p=12938#p12938 --- yambopy/dbs/electronsdb.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/yambopy/dbs/electronsdb.py b/yambopy/dbs/electronsdb.py index 32c2e4e2..c766f0d8 100644 --- a/yambopy/dbs/electronsdb.py +++ b/yambopy/dbs/electronsdb.py @@ -166,7 +166,7 @@ def get_transitions(self): transitions = np.zeros([nkpoints,nvalence*nconduction]) for k,v,c in product(range(nkpoints),range(nvalence),range(nconduction)): - vc = v*nvalence+c + vc = v*nconduction+c transitions[k,vc] = eigenvalues[k,c+nvalence]-eigenvalues[k,v] self.transitions = transitions From 96ee0d84eaee0ae48e1a0c745cedb22452f18ceb Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Alejandro=20Molina-S=C3=A1nchez?= Date: Tue, 20 Jun 2023 21:40:13 +0200 Subject: [PATCH 386/497] bug spotted by Lorenzo https://www.yambo-code.eu/forum/viewtopic.php?p=12938#p12938 --- yambopy/dbs/electronsdb.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/yambopy/dbs/electronsdb.py b/yambopy/dbs/electronsdb.py index 45d69d57..03dd541f 100644 --- a/yambopy/dbs/electronsdb.py +++ b/yambopy/dbs/electronsdb.py @@ -161,7 +161,7 @@ def get_transitions(self): transitions = np.zeros([nkpoints,nvalence*nconduction]) for k,v,c in product(range(nkpoints),range(nvalence),range(nconduction)): - vc = v*nvalence+c + vc = v*nconduction+c transitions[k,vc] = eigenvalues[k,c+nvalence]-eigenvalues[k,v] self.transitions = transitions From 378c22837f65e9f6dbb93dbdc819a2b1d051fa32 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Wed, 21 Jun 2023 12:56:17 +0200 Subject: [PATCH 387/497] Adding cofactor to IPA dipolesdb for testing --- yambopy/dbs/dipolesdb.py | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/yambopy/dbs/dipolesdb.py b/yambopy/dbs/dipolesdb.py index 081ce98f..208b8925 100644 --- a/yambopy/dbs/dipolesdb.py +++ b/yambopy/dbs/dipolesdb.py @@ -3,6 +3,7 @@ # # This file is part of the yambopy project # +from yambopy.units import * from yambopy import * from math import sqrt from time import time @@ -296,6 +297,10 @@ def ip_eps2(self,electrons,pol=1,ntot_dip=-1,GWshift=0.,broad=0.1,broadtype='l', else: broadening = gaussian + #dimensional factors + d3k_factor = self.lattice.rlat_vol/self.lattice.nkpoints + cofactor = ha2ev #* *np.pi**2. #*2/(2*np.pi)**3 * self.lattice.rlat_vol * (4*np.pi) # / (1.e-5)**2 + na = np.newaxis #calculate epsilon for c,v in product(range(nv,lc),range(iv,nv)): @@ -319,7 +324,7 @@ def ip_eps2(self,electrons,pol=1,ntot_dip=-1,GWshift=0.,broad=0.1,broadtype='l', #integrate over kpoints eps2 += np.sum(epsk,axis=1) - return freq, eps2 + return freq, eps2#*cofactor def __str__(self): lines = []; app = lines.append @@ -333,6 +338,7 @@ def __str__(self): app("nbandsc: %d" % self.nbandsc) app("indexv : %d" % (self.min_band-1)) app("indexc : %d" % (self.indexc-1)) + app("gauge : %s" % (self.dip_type)) app("field_dirx: %10.6lf %10.6lf %10.6lf"%tuple(self.field_dirx)) app("field_diry: %10.6lf %10.6lf %10.6lf"%tuple(self.field_diry)) app("field_dirz: %10.6lf %10.6lf %10.6lf"%tuple(self.field_dirz)) From 807c12713114edd5baf9f850eb34ecaa3907e11d Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Thu, 22 Jun 2023 11:31:37 +0200 Subject: [PATCH 388/497] Update README.md --- README.md | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index a0180785..002b0813 100644 --- a/README.md +++ b/README.md @@ -42,13 +42,14 @@ TODO Authors ------ -Yambopy was started and mostly developed by [Henrique Pereira Coutada Miranda](http://henriquemiranda.github.io/). +Yambopy was started and initially developed by [Henrique Pereira Coutada Miranda](http://henriquemiranda.github.io/). Current developers and maintainers: - [Alejandro Molina Sanchez](http://alexmoratalla.github.io/) - [Fulvio Paleari](http://palful.github.io) Collaborators include(d) +- Jorge Cervantes - Riccardo Reho - Alexandre Morlet - Davide Romanin From 1c8f6282bf8419e53f0bccb0a8a558cb7484704d Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Thu, 22 Jun 2023 18:23:13 +0200 Subject: [PATCH 389/497] Update README.md --- README.md | 1 + 1 file changed, 1 insertion(+) diff --git a/README.md b/README.md index 002b0813..caf6c361 100644 --- a/README.md +++ b/README.md @@ -49,6 +49,7 @@ Current developers and maintainers: - [Fulvio Paleari](http://palful.github.io) Collaborators include(d) +- Matteo Zanfrognini - Jorge Cervantes - Riccardo Reho - Alexandre Morlet From 1eb842a775210472a89e9bd459bad76aea129a8e Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Thu, 22 Jun 2023 18:29:45 +0200 Subject: [PATCH 390/497] Update README.md --- README.md | 15 +++++++++------ 1 file changed, 9 insertions(+), 6 deletions(-) diff --git a/README.md b/README.md index caf6c361..da2a0597 100644 --- a/README.md +++ b/README.md @@ -17,14 +17,17 @@ documentation on the Yambo wiki page: http://www.yambo-code.org/wiki Features -------- - Create Yambo and Quantum Espresso input files from python -- Collect and manipulate the output data for analysis -- Automatic submissions of calculations (e.g., convergence workflows) -- Plot the results using matplotlib +- Collect and manipulate the human-readable output data for analysis +- Automatic submissions of calculations (e.g., custom workflows for convergence or multi-executable runs) +- Access Yambo netCDF databases and Quantum Espresso xml files +- Analyse, interpolate and plot the results in various ways using matplotlib +- Visualize advanced quantities such as: + - dielectric function, exciton weights in k and q-space, electron-phonon matrix elements... - Tutorials Requirements ------------ -- yambo (>4.0.0): http://www.yambo-code.org/ +- yambo (>5.0.0): http://www.yambo-code.org/ - numpy: http://www.numpy.org/ - scipy: https://www.scipy.org/ - matplotlib: http://matplotlib.org/ @@ -35,10 +38,10 @@ Requirements TODO ---- -- Enhance modularisation (task-oriented instead of goal-oriented) to support wider developments. +- Review and update of all features - Full documentation & tutorials - Test suite -- Keep developing new features +- Make it easier to add new features Authors ------ From 3f2721344650032e4c2361fd311e3d49c00db654 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Thu, 22 Jun 2023 18:30:35 +0200 Subject: [PATCH 391/497] Update README.md --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index da2a0597..5712f583 100644 --- a/README.md +++ b/README.md @@ -1,7 +1,7 @@ yambopy ======= -Create automatic workflows for yambo and quantum espresso using python. +Create automatic workflows for yambo and quantum espresso using python. Work directly with netCDF databases. Do pre/post-processing, data analysis and plotting for yambo and quantum espresso. Yambo official website: http://www.yambo-code.eu/ From cdb49ce50cfaefc809cb8d4193ab3b2cb1adbd7f Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 26 Jun 2023 15:43:57 +0200 Subject: [PATCH 392/497] Updates to em1sdb: compute asymmetrical epsilon, computed q-space (truncated) Coulomb potential. Started rotate_em1s class to expand IBZ->BZ --- setup.py | 1 + yambopy/__init__.py | 6 ++ yambopy/dbs/em1sdb.py | 204 +++++++++++++++++++++++++++++++++--------- 3 files changed, 170 insertions(+), 41 deletions(-) diff --git a/setup.py b/setup.py index 2775646a..88dc9cd9 100644 --- a/setup.py +++ b/setup.py @@ -8,6 +8,7 @@ 'yambopy.double_grid', 'yambopy.data', 'yambopy.plot', + 'yambopy.em1s', 'yambopy.tools', 'yambopy.common', 'yambopy.gkkp', diff --git a/yambopy/__init__.py b/yambopy/__init__.py index 750c5635..9c984cba 100644 --- a/yambopy/__init__.py +++ b/yambopy/__init__.py @@ -26,6 +26,9 @@ - YamboExcitonWeight: read the excitonic weights from the ypp output file - YamboBSEAbsorptionSpectra: generate a .json file with the bse absorption calculation (including information about the excitons) + em1s + - YamboEm1sRotate: rotate em1s from IBZ to BZ + - YamboEm1sExpand: expand em1s from unit cell to supercell [IN DEVELOPMENT] analyse: - YamboAnalyser: read .json files generated with yamboout and plot them together """ @@ -72,6 +75,9 @@ class yambopyenv(): from yambopy.bse.bse_absorption import * from yambopy.bse.bse_dispersion import * +#em1s/static screening operations files +from yambopy.em1s.em1s_rotate import * + #analyse stuff from yambopy.analyse import * diff --git a/yambopy/dbs/em1sdb.py b/yambopy/dbs/em1sdb.py index 08eeafd1..286a5072 100644 --- a/yambopy/dbs/em1sdb.py +++ b/yambopy/dbs/em1sdb.py @@ -20,12 +20,12 @@ class YamboStaticScreeningDB(object): \epsilon^{-1}_{g1,g2}(q) = 1-v(q,g1)\chi_{g1,g2} - The symmetric and asymmetric formulations coincide for the head g1=g2=0 """ - def __init__(self,save='.',em1s='.',filename='ndb.em1s',db1='ns.db1'): + def __init__(self,save='.',em1s='.',filename='ndb.em1s',db1='ns.db1',do_not_read_cutoff=False): self.save = save self.em1s = em1s self.filename = filename + self.no_cutoff = do_not_read_cutoff #read lattice parameters if os.path.isfile('%s/%s'%(self.save,db1)): @@ -75,7 +75,10 @@ def __init__(self,save='.',em1s='.',filename='ndb.em1s',db1='ns.db1'): read_fragments=True for iQ in range(self.nqpoints): if not os.path.isfile("%s/%s_fragment_%d"%(self.em1s,self.filename,iQ+1)): read_fragments=False - if read_fragments: self.readDBs() + if read_fragments: self.readDBs() # get sqrt(v)*X*sqrt(v) + + #get square root of Coulomb potential v(q,G) + self.get_Coulomb() def readDBs(self): """ @@ -94,8 +97,8 @@ def readDBs(self): print("warning: failed to read %s"%filename) - #static screening means we have only one frequency - # this try except is because the way this is sotored has changed in yambo + # static screening means we have only one frequency + # this try except is because the way this is stored has changed in yambo try: re, im = database.variables['X_Q_%d'%(nq+1)][0,:] except: @@ -130,12 +133,12 @@ def saveDBS(self,path): database.variables['X_Q_%d'%(nq+1)][0,1,:] = X[nq].imag database.close() - def writetxt(self,filename='em1s.dat',ng1=0,ng2=0,volume=False): + def writeeps(self,filename='em1s.dat',ng1=0,ng2=0,volume=False): """ - Write vVepsilon_{g1=0,g2=0} (q) as a funciton of |q| on a text file + Write epsilon_{g1=0,g2=0} (q) as a function of |q| on a text file volume -> multiply by the volume """ - x,y = self._geteq(volume=volume) + x,y = self._getepsq(volume=volume) np.savetxt(filename,np.array([x,y]).T) def get_g_index(self,g): @@ -148,9 +151,47 @@ def get_g_index(self,g): return ng return None - def _geteq(self,volume=False): + def get_Coulomb(self): """ - Get epsilon_{0,0} = [1/(1+vX)]_{0,0} a function of |q| + By Matteo Zanfrognini + + If cutoff is present, look for ndb.cutoff and parse it. + Otherwise, construct bare 3D potential. + + Returns sqrt_V[Nq,Ng] + """ + + if self.cutoff!='none' and not self.no_cutoff: + + if os.path.isfile('%s/ndb.cutoff'%self.em1s): + try: + database = Dataset("%s/ndb.cutoff"%self.em1s, 'r') + q_p_G_RE = np.array(database.variables["CUT_BARE_QPG"][:,:,0].T) + q_p_G_IM = np.array(database.variables["CUT_BARE_QPG"][:,:,1].T) + q_p_G = q_p_G_RE + 1j*q_p_G_IM + self.sqrt_V = np.sqrt(4.0*np.pi)/q_p_G + database.close() + except: + raise IOError("Error opening ndb.cutoff.") + else: + print("[WARNING] Cutoff %s was used but ndb.cutoff not found in %s. Make sure this is fine for what you want!"%(self.cutoff,self.em1s)) + + else: + + sqrt_V = np.zeros([self.nqpoints,self.ngvectors]) + nrm = np.linalg.norm + for iq in range(self.nqpoints): + for ig in range(self.ngvectors): + Q = 2.*np.pi*self.car_qpoints[iq] + G = 2.*np.pi*self.gvectors[ig] + QPG = nrm(Q+G) + if QPG==0.: QPG=1.e-5 + sqrt_V[iq,ig] = np.sqrt(4.0*np.pi)/QPG + self.sqrt_V = sqrt_V + + def _getepsq(self,volume=False,use_trueX=False): + """ + Get epsilon_{0,0} = [1/(1+vX)]_{0,0} as a function of |q| vX is a matrix with size equal to the number of local fields components In the database we find √vX√v(\omega=0) where: @@ -158,11 +199,18 @@ def _geteq(self,volume=False): X -> electronic response function Arguments: - ng1, ng2 -> Choose local field components - volume -> Normalize with the volume of the cell + ng1, ng2 -> Choose local field components + volume -> Normalize with the volume of the cell + use_trueX -> Use desymmetrised vX [testing] """ + if not use_trueX: + X = self.X + if use_trueX: + _,_ = self.getem1s() + X = self.trueX + x = [np.linalg.norm(q) for q in self.car_qpoints] - y = [np.linalg.inv(np.eye(self.ngvectors)+xq)[0,0] for xq in self.X ] + y = [np.linalg.inv(np.eye(self.ngvectors)+xq)[0,0] for xq in X ] #order according to the distance x, y = list(zip(*sorted(zip(x, y)))) @@ -172,27 +220,44 @@ def _geteq(self,volume=False): if volume: y *= self.volume return x,y + + def _getvq(self,ng1=0): + """ + Get Coulomb potential v_ng1 as a function of |q| - def _getvxq(self,ng1=0,ng2=0,volume=False,symm=True): + v -> coulomb interaction (truncated or not) + + The quantity obtained is : v(q,g1) + + Arguments: + ng1 -> Choose local field component """ - Get vX_{ng1,ng2} a function of |q| + x = [np.linalg.norm(q) for q in self.car_qpoints] + y = [vq[ng1]**2. for vq in self.sqrt_V] + + #order according to the distance + x, y = list(zip(*sorted(zip(x, y)))) + y = np.array(y) + + return x,y + + def _getvxq(self,ng1=0,ng2=0,volume=False): + """ + Get vX_{ng1,ng2} as a function of |q| vX is a matrix with size equal to the number of local fields components In the database we find √vX√v(\omega=0) where: v -> coulomb interaction (truncated or not) X -> electronic response function + The quantity obtained is: √v(q,g1) X_{g1,g2}(q) √v(q,g2) + Arguments: ng1, ng2 -> Choose local field components volume -> Normalize with the volume of the cell - symm -> True: √v(q,g1) X_{g1,g2}(q) √v(q,g2) - False: v(q,g1) X_{g1,g2}(q) TO BE IMPLEMENTED """ x = [np.linalg.norm(q) for q in self.car_qpoints] - if symm: - y = [xq[ng2,ng1] for xq in self.X ] - else: - raise NotImplementedError("vXq with symm=False is not presently implemented.") + y = [xq[ng2,ng1] for xq in self.X ] #order according to the distance x, y = list(zip(*sorted(zip(x, y)))) @@ -202,41 +267,98 @@ def _getvxq(self,ng1=0,ng2=0,volume=False,symm=True): if volume: y *= self.volume return x,y - - def plot(self,ax,ng1=0,ng2=0,volume=False,symm=True,**kwargs): + + def _getem1s(self,ng1=0,ng2=0,volume=False): + """ + Get eps^-1_{ng1,ng2} a function of |q| + + In the database we find √vX√v(\omega=0) where: + v -> coulomb interaction (truncated or not) + X -> electronic response function + + We need to explicitly use √v in order to obtain: + + eps^-1+{g1,g2} = 1+v(q,g1) X_{g1,g2}(q) + = 1 + √v_g1 √v_g1 X_g1g2 √v_g2/√v_g2 + + This works for + - 3D bare √v + - 2D cutoff √v positive definite (i.e., like slab z) + + Arguments: + ng1, ng2 -> Choose local field components + volume -> Normalize with the volume of the cell + symm -> True: √v(q,g1) X_{g1,g2}(q) √v(q,g2) + False: v(q,g1) X_{g1,g2}(q) TO BE IMPLEMENTED """ - Plot the static screening as a function of |q| + true.X = np.zeros([self.nqpoints,self.size,self.size],dtype=np.complex64) + + for ig1 in range(self.ngvectors): + for ig2 in range(self.ngvectors): + trueX[:,ig1,ig2] = self.sqrt_V[:,ig1]*self.X[:,ig1,ig2]/self.sqrt_V[:,ig2] + + self.trueX = trueX # Store trueX as attribute + + x = [np.linalg.norm(q) for q in self.car_qpoints] + y = [xq[ng2,ng1] for xq in self.trueX ] + + #order according to the distance + x, y = list(zip(*sorted(zip(x, y)))) + y = np.array(y) + + #scale by volume? + if volume: y *= self.volume + + return x,y + + def plot_epsm1(self,ax,ng1=0,ng2=0,volume=False,symm=False,**kwargs): + """ + Plot epsilon^-1_{ng1,ng2} as a function of |q| Arguments ax -> Instance of the matplotlib axes or some other object with the plot method - func -> Function to apply to the dielectric function + symm -> True: plot symmetrized version 1 + √vX√v + symm -> False: plot true em1s as 1+vX [Default] """ - #get vX_{00} - x,vX = self._getvxq(ng1=ng1,ng2=ng2,volume=volume,symm=symm) - - #when plotting we apply a funciton to epsilon to represent it, by default the |x| + #get √vX√v_{ng1,ng2} + if symm==True: x,vX = self._getvxq(ng1=ng1,ng2=ng2,volume=volume) + #get vX_{ng1,ng2} + if symm==False: x,vX = self._getem1s(ng1=ng1,ng2=ng2,volume=volume) + ax.plot(x,(1+vX).real,**kwargs) ax.set_xlabel('$|q|$') ax.set_ylabel('$\epsilon^{-1}_{%d%d}(\omega=0)$'%(ng1,ng2)) - def plot_em1s(self,ax,ng1=0,ng2=0,volume=False,symm=True,**kwargs): - ''' - Get epsilon_{0,0} = [1/(1+vX)]_{0,0} a function of |q| - ''' - x,y = self._geteq(volume=volume) + def plot_eps(self,ax,ng1=0,ng2=0,volume=False,use_trueX=False,**kwargs): + """ + Get epsilon_{0,0} = [1/(1+vX)]_{0,0} as a function of |q| + """ + x,y = self._getepsq(volume=volume) ax.plot(x,y.real,**kwargs) ax.set_xlabel('$|q|$') - ax.set_ylabel('$\epsilon^{-1}_{%d%d}(\omega=0)$'%(ng1,ng2)) + ax.set_ylabel('$\epsilon_{%d%d}(\omega=0)$'%(ng1,ng2)) + def plot_v(self,ax,ng1=0,**kwargs): + """ + Get v_{ng1} (truncated or not) as a function of |q| + """ + x,y = self._getvq(ng1=ng1) + ax.plot(x,y.real,**kwargs) + ax.set_xlabel('$|q|$') + ax.set_ylabel('$v_{%d}$'%ng1) def __str__(self): - s = "" - s += "nqpoints: %d\n"%self.nqpoints - s += "X size: %d\n"%self.size - s += "cutoff: %s\n"%self.cutoff - return s + + lines = []; app=lines.append + app(marquee(self.__class__.__name__)) + + app('nqpoints (ibz): %d'%self.nqpoints) + app('X size (G-space): %d'%self.size) + app('cutoff: %s'%self.cutoff) + + return "\n".join(lines) if __name__ == "__main__": @@ -246,5 +368,5 @@ def __str__(self): #plot static screening ax = plt.gca() - ys.plot(ax) + ys.plot_epsm1(ax) plt.show() From 33a1949d8044b26a12e139e347261c5bbb60946c Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 26 Jun 2023 15:45:05 +0200 Subject: [PATCH 393/497] Included new class to expand em1s --- yambopy/em1s/em1s_rotate.py | 285 ++++++++++++++++++++++++++++++++++++ 1 file changed, 285 insertions(+) create mode 100644 yambopy/em1s/em1s_rotate.py diff --git a/yambopy/em1s/em1s_rotate.py b/yambopy/em1s/em1s_rotate.py new file mode 100644 index 00000000..1948880d --- /dev/null +++ b/yambopy/em1s/em1s_rotate.py @@ -0,0 +1,285 @@ +# First version by Matteo Zanfrognini +# Revised and expanded by FP + +from yambopy import * +from netCDF4 import Dataset + +def expand_kpoints(kpoints,syms,rlat,atol=1e-6,verbose=0): + """ + Expand reciprocal-space BZ vectors using lattice symmetries + + The expansion is consistent with the yambo expansion + + == Inputs == + :: kpoints: points in the IBZ to be expanded [CC] + :: syms : list of symmetry operations [CC] + :: rlat : reciprocal lattice vectors + + == Outputs == + :: List of expanded points [CC] + :: Index table to go from unexpanded to expanded points + :: Index table for symmetries + :: List of weights + + """ + #check if the kpoints were already exapnded + kpoints_indexes = [] + kpoints_full = [] + symmetry_indexes = [] + + #kpoints in the full brillouin zone organized per index + kpoints_full_i = {} + + sym_car_to_apply = syms + + #expand using symmetries + for nk,k in enumerate(kpoints): + + #if the index in not in the dictionary add a list + if nk not in kpoints_full_i: + kpoints_full_i[nk] = [] + + for ns,sym in enumerate(sym_car_to_apply): + + new_k = np.dot(sym,k) + + #check if the point is inside the bounds + k_red = car_red([new_k],rlat)[0] + k_bz = (k_red+atol)%1 + + #if the vector is not in the list of this index add it + if not vec_in_list(k_bz,kpoints_full_i[nk]): + kpoints_full_i[nk].append(k_bz) + kpoints_full.append(new_k) + kpoints_indexes.append(nk) + symmetry_indexes.append(ns) + continue + + #calculate the weights of each of the kpoints in the irreducible brillouin zone + nkpoints_full = len(kpoints_full) + weights = np.zeros([nkpoints_full]) + for nk in kpoints_full_i: + weights[nk] = float(len(kpoints_full_i[nk]))/nkpoints_full + + if verbose: print("%d kpoints expanded to %d"%(len(kpoints),len(kpoints_full))) + + #set the variables + expanded_car_kpoints = np.array(kpoints_full) + kpoints_indices = np.array(kpoints_indexes) + symmetry_indices = np.array(symmetry_indexes) + weights_ibz = np.array(weights) + + return expanded_car_kpoints,kpoints_indices,symmetry_indices,weights_ibz + +def find_inversion_type(n_atoms,atom_pos,syms): + """ + Check if the crystal has spatial inversion symmetry. + + Input: + :: n_atoms is an array with the number of atoms per species + :: atom_pos is an array of atomic positions per atom per species, already written in the COM frame + + Output: + :: inv_type : 'spatial' or 'trev' + :: inv_index: index of -1 symmetry + """ + + # Search for spatial inversion + for i_species in range(len(n_atoms)): # N. species + for i_atom in range(n_atoms[i_species]): # N. atoms/species + atom1 = atom_pos[i_species][i_atom] + for j_atom in range(n_atoms[i_species]): + inv_type='spatial' # Assume we have it + atom2 = atom_pos[i_species][j_atom] + if np.allclose(atom1,-atom2): break + inv_type='trev' # If we get here, we don't have it + + # Search for inversion symmetry index + for i_s,sym in enumerate(syms): + if np.allclose(sym, -1.*np.identity(3)): + inv_index = i_s + break + + return inv_type, inv_index + +class YamboEm1sRotate(): + """ + This class expands the em1s computed by yambo in the IBZ to the + full BZ. + + NOTE: the full BZ q-grid must be the one used by yambo, i.e., in the full Wigner-Seitz cell of the crystal. + This grid can be generated in many ways (e.g. ypp -k in yambo) and has to be fed + to the DFT codes for the no-symmetry calculation replacing the automatic grid + + :: Input + - YamboStaticScreeningDB object (IBZ calculation) + - Location of ns.db1 database (default is inside SAVE) + - [OPTIONAL] Location of output databases + + :: Output + - numpy array with expanded static screening + - [OPTIONAL] ndb.em1s and ndb.em1s_fragment_* databases corresponding to the + full BZ. + + TODO: + - table of S^-1 G [Not working in 3D as G-shell is not symmetric!?] + - write new netCDF4 database + """ + + def __init__(self,yem1s,save_path="SAVE",db1='ns.db1',path_output_DBs=None): + + supported_cutoffs = ['none','slab z'] + self.cutoff = yem1s.cutoff + + if yem1s.cutoff not in supported_cutoffs: raise NotImplementedError("[ERROR] The em1s rotation is not currently implemented for cutoff %s."%yem1s.cutoff) + + # Attributes imported from StaticScreeningDB + alat = yem1s.alat + rlat = yem1s.rlat + self.qpoints_ibz = yem1s.car_qpoints + self.nqpoints_ibz = yem1s.nqpoints + self.gvectors = yem1s.gvectors + self.red_gvectors = car_red(yem1s.gvectors,rlat) + self.ngvectors = yem1s.ngvectors + self.X_ibz = yem1s.X + + # Get symmetries in CC and real-space atomic positions + if not os.path.isfile('%s/%s'%(save_path,db1)): raise FileNotFoundError("File %s not found."%db1) + database = Dataset("%s/%s"%(save_path,db1), 'r') + sym_car = np.array(database.variables['SYMMETRY'][:]) + self.syms = np.transpose(sym_car, (0, 2, 1)) + n_atoms = database.variables['N_ATOMS'][:].astype(int) + atom_pos = database.variables['ATOM_POS'][:] + database.close() + self.nsyms = len(self.syms) + + # Obtain transformed qpoints q'=Sq in the full BZ + self.qpoints, self.qpoints_indices, self.syms_indices, _ = \ + expand_kpoints(self.qpoints_ibz,self.syms,rlat) + self.nqpoints = len(self.qpoints) + + # Obtain transformed gvectors G'=S^{-1}G + self.Sm1G_table = self.inverse_Gvector_table(rlat) + + # Spatial inversion or T-rev? + # [WARNING] We assume one of the two is used! + self.inv_type, self.inv_index = \ + find_inversion_type(n_atoms,atom_pos,self.syms) + + # Rotate em1s from IBZ to BZ + print("=== Rotating em1s... ===") + self.rotate_em1s() + print("=== Done. ===") + + if path_output_DBs is not None: + print("=== Saving database... ===" + self.outpath = path_output_DBs + self.saveDBS() + print("=== Done. ===" + else: print("(Enter value for path_output_DBs to print expanded ndb.em1s)") + + def inverse_Gvector_table(self,rlat): + """ + Build table Sm1G_table such as: + + if ig_S = Sm1G_table[ig,iS], then S^{-1}G[ig]=G[ig_S] + """ + inv_syms = np.linalg.inv(self.syms) + Sm1G_table = np.zeros((self.ngvectors,len(inv_syms)),dtype=np.int) + + for iG,G in enumerate(self.gvectors): + for i_S,sym in enumerate(inv_syms): + G_S = np.dot(sym,G) + iG_S = self.get_g_index(G_S) + if iG_S is None: raise ValueError("[ERROR] Problem in mapping inverse G-vectors. Try reducing isclose() tolerance in get_g_index") + else: Sm1G_table[iG,i_S]=iG_S + + return Sm1G_table + + def get_g_index(self,g): + """ + get the index of the gvectors. + If the gvector is not present return None + """ + + for ng,gvec in enumerate(self.gvectors): + if np.isclose(g,gvec).all(): + return ng + return None + + def rotate_em1s(self): + """ + Rotation of static screening + + The quantity rotated (content of ndb.em1s) is + + :math: D_{g1,g2}(q) = √v_g1(q) X_{g1g2}(q) √v_g2(q) + + The rotations are performed according to + + - no time reversal (S) + + :math: D_{g1,g2}(Sq) = D_{S^-1g1,S^-1g2}(q) + + - time reversal is used (S->IS) + + :math: D_{g1,g2}(ISq) = [ D_{(IS)^-1g1,(IS)^-1g2}(q) ]^* + + """ + X = np.zeros([self.nqpoints,self.ngvectors,self.ngvectors],dtype=np.complex64) + + for iq in range(self.nqpoints): + iq_ibz = self.qpoints_indices[iq] # Index of untransformed q_ibz + iS = self.syms_indices[iq] # Index of symmetry Sq=q_ibz + for ig1 in range(self.ngvectors): + Sm1_ig1 = self.Sm1G_table[ig1,iS] # index of G' such as G'=S-1G + for ig2 in range(self.ngvectors): + Sm1_ig2 = self.Sm1G_table[ig2,iS] + # No TR + if self.inv_type=='spatial' or iS=self.inv_index: + X[iq,ig1,ig2]=np.conj(self.X_ibz[iq_ibz,Sm1_ig1,Sm1_ig2]) + + self.X = X + + def saveDBS(self,path): + """ + Save the database + """ + if os.path.isdir(path): shutil.rmtree(path) + os.mkdir(path) + + #copy all the files + oldpath = self.save + filename = self.filename + shutil.copyfile("%s/%s"%(oldpath,filename),"%s/%s"%(path,filename)) + for nq in range(self.nqpoints): + fname = "%s_fragment_%d"%(filename,nq+1) + shutil.copyfile("%s/%s"%(oldpath,fname),"%s/%s"%(path,fname)) + + #edit with the new wfs + X = self.X + for nq in range(self.nqpoints): + fname = "%s_fragment_%d"%(filename,nq+1) + database = Dataset("%s/%s"%(path,fname),'r+') + database.variables['X_Q_%d'%(nq+1)][0,0,:] = X[nq].real + database.variables['X_Q_%d'%(nq+1)][0,1,:] = X[nq].imag + database.close() + + def __str__(self): + + lines = []; app=lines.append + app(marquee(self.__class__.__name__)) + + app('nqpoints (ibz): %d'%self.nqpoints_ibz) + app('nqpoints (bz): %d'%self.nqpoints) + app('X size (G-space): %d'%self.ngvectors) + app('cutoff: %s'%self.cutoff) + app('inversion type: %s'%self.inv_type) + app('nsymmetries: %s'%self.nsyms) + app('inversion sym is: %s'%self.inv_index) + + return "\n".join(lines) + From ab7447c64875f4aae73fc1ceb2d90328c9e5a72e Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Tue, 27 Jun 2023 17:24:10 +0200 Subject: [PATCH 394/497] Large updated involving IP absorption and merging R. Reho's developments - Added a new command-line option to edit ndb.QP databases to account for off-diagonal self-energy elements. Use with `yambopy gwsubspace`. - Added a new qepy class, PPIn, to manage input files for pp.x - projwcfxml.py: now the DFT band can be shifted by the GW correction with shift_bands - Plotting the borders of the BZ in 2D: the code has been generalized with the function BZ_Wigner_Seitz. Now when doing excitonic/dipole/elphon 2D plots in the BZ, the code automatically recognizes the lattice type and BZ type. Only hexagonal and square/rectangular currently supported. - It is now possible, setting res_k=True in ip_eps2, to plot the k-resolved absorption spectrum to be plotted on the 2D-BZ - It is now possible, setting mode='full' in ip_eps2, to plot the full complex dielectric function, including its real part and resonant/antiresonant components - It is now possible, by passing the outputs of ip_eps2 to the function add_drude, to correct the dielectric function with a metallic Drude term (plasma frequency and broadening parameters have to be supplied) --- command_line/__init__.py | 1 + command_line/gw_subspace.py | 107 ++++++++++++++++++++++++++ qepy/pp.py | 148 ++++++++++++++++++++++++++++++++++++ qepy/projwfcxml.py | 19 ++++- scripts/yambopy | 26 +++++++ yambopy/dbs/dipolesdb.py | 126 +++++++++++++++++++++++++----- yambopy/dbs/elphondb.py | 6 +- yambopy/dbs/em1sdb.py | 2 +- yambopy/dbs/excitondb.py | 2 +- yambopy/plot/plotting.py | 24 ++++-- 10 files changed, 429 insertions(+), 32 deletions(-) create mode 100644 command_line/gw_subspace.py create mode 100644 qepy/pp.py diff --git a/command_line/__init__.py b/command_line/__init__.py index e99be627..ab180c99 100644 --- a/command_line/__init__.py +++ b/command_line/__init__.py @@ -17,3 +17,4 @@ import command_line.gkkp import command_line.update_serial import command_line.get_phq_input +import command_line.gw_subspace diff --git a/command_line/gw_subspace.py b/command_line/gw_subspace.py new file mode 100644 index 00000000..f76a1918 --- /dev/null +++ b/command_line/gw_subspace.py @@ -0,0 +1,107 @@ +import os +import numpy as np +from netCDF4 import * +from glob import glob +import argparse + +""" +Script to calculate off-diago corrections of yambo ndb.QP databases in order to plot band structure. +For reference, check Appendix A of PHYSICAL REVIEW RESEARCH 2, 043105 (2020) + +Inputs: + 1. --fld_diag='path/to/folder/with/diago/dbs' [e.g., the diag/] + 2. --fld_offdiag='path/to/folder/with/offdiagoold/dbs' [e.g., the offdiag/ndb.QP] + +This script will prompt the user to go through with updating the dbs. +""" + +def get_db(fldr): + """ + Read NetCDF4 database + """ + # FP: Not that this function could be replaced by YamboQPDB calls as: + # $> from yambopy import * + # $> ds = YamboQPDB.from_db(folder='fldr') + try: ds=Dataset(f'{fldr}/ndb.QP','r+', format = 'NETCDF4') + except: raise FileNotFoundError(f'{fldr} Database not found') + table = np.asarray(ds['QP_table']).T # [n m k] + kpts = np.asarray(ds['QP_kpts']).T # [kx, ky, kz] + E = np.asarray(ds['QP_E']) # [Re() Im()] + Eo = np.asarray(ds['QP_Eo']) # [E_DFT] + Z = np.asarray(ds['QP_Z']) + return ds,table, kpts, E, Eo,Z + +def create_newdb(flddiag,fldoffdiag): + """ + Print info for the user and ask if they want to go through with the change + """ + # Size of the subspace to diagonalize + dsdiag, table_large, kpts_large, E_large, Eo_large, Z_large = get_db(flddiag) + print("diago database found:") + print("=====================") + + dsoffdiag, table_small, kpts_small, E_small, Eo_small, Z_small = get_db(fldoffdiag) + print("offdiago database found:") + print("=====================") + + N = int(max(table_small[:,0]) - min(table_small[:,0]) + 1) + # First state + E_small_diag = np.zeros_like(E_small) + E_large_new = E_large; + for ik in range(1,len(kpts_small)+1): + cond = np.where(np.equal(table_small[:,2],ik)) + E_mat = np.reshape(E_small[:,0][cond],(N,N),order='F') + 1j*np.reshape(E_small[:,1][cond],(N,N),order='F') + Eo_mat = np.reshape(Eo_small[cond],(N,N),order='F') + # Remove Z + Z_mat = np.reshape(Z_small[:,0][cond],(N,N),order='F') + E_mat = Eo_mat + (E_mat - Eo_mat)/Z_mat + E_eig_diag,dumb = np.linalg.eig(E_mat) + E_eig = np.diag(E_eig_diag) + Emat_order = np.argsort(np.real(np.diag(E_mat))) + Eeig_order = np.argsort(np.real(np.diag(E_eig))) + E_mat_diag_Re=np.real(E_eig_diag[Eeig_order]) + E_mat_diag_Im=np.imag(E_eig_diag[Eeig_order]) + # Recompose the diagonal matrix, preserving the order of the original + # eigenstates, we assume that the corrections do not induce a + # crossover. + dumb = np.copy(Emat_order) + Emat_order2 = np.argsort(dumb) + E_eig = np.diag(E_mat_diag_Re[Emat_order2])+1j*np.diag(E_mat_diag_Im[Emat_order2]) + # % Put the Z correction back + E_eig = Eo_mat + Z_mat*(E_eig - Eo_mat) + #print(np.concatenate(np.reshape(np.real(E_eig),N*N))) + #print(np.reshape(np.imag(E_eig),(N*N,1)).flatten()) + E_small_diag[:,0][cond] = np.reshape(np.real(E_eig),(N*N,1),order='F').flatten() + E_small_diag[:,1][cond] = np.reshape(np.imag(E_eig),(N*N,1),order='F').flatten() + #E_small_diag=E_small_diag.T + for n in range(int(min(table_small[:,0])),int(max(table_small[:,0])+1)): + cond_large2 = np.where(np.equal(table_large[:,2],ik),1,0) + cond_large0 = np.where(np.equal(table_large[:,0],n),1,0) + cond_small0 = np.where(np.equal(table_small[:,0],n),1,0) + cond_small1 = np.where(np.equal(table_small[:,1],n),1,0) + cond_small2 = np.where(np.equal(table_small[:,2],ik),1,0) + index_large_new = np.where(cond_large2&cond_large0)[0].tolist() + index_small_diag = np.where(cond_small2 & cond_small1 & cond_small0)[0].tolist() + E_large_new[index_large_new] = E_small_diag[index_small_diag] + + filename_out = 'ndb.QP' + os.system(f'cp {flddiag}/ndb.QP {filename_out}') + dsout=Dataset(filename_out,'a', format = 'NETCDF4') + print (f'Writing in {filename_out} \n') + print (E_large_new) + var = dsout['QP_E'] # [Re() Im()] + var =E_large_new + dsout.close() + dsoffdiag.close() + dsdiag.close() + +if __name__ == "__main__": + parser = argparse.ArgumentParser(description='Create a new diago dbs after a GW subspace calculation numbers in yambo databases') + parser.add_argument('-d','--fld_diag', type=str, default="./diago", help=' Path to folder with the ndb.QP diago-database (Default is ./diago)',required=True) + parser.add_argument('-o','--fld_offdiag', type=str,default ="./offdiago",help=' Path to folder with the ndb.QP offdiagodiago-database (Default is ./diago)',required=True) + args = parser.parse_args() + + fld_diag = args.fld_diag + fld_offdiag = args.fld_offiag + + create_newdb(fld_diag,fld_offdiag) diff --git a/qepy/pp.py b/qepy/pp.py new file mode 100644 index 00000000..7f7c5f20 --- /dev/null +++ b/qepy/pp.py @@ -0,0 +1,148 @@ +# Author = Riccardo Reho r.reho@uu.nl +# +# This file is part of yambopy +# +# Interface with pp.x, post-processing tool of QE + +import os +import re +import shutil +import numpy as np +from qepy import qepyenv + +class PPIn(): + """ + Class to generate an manipulate Quantum Espresso post-processing pp.x input files + This class is not meant to be comprehensive but a lightweight version + capable of basic input/ouput of PW files. + + Examples of use: + + To write a local file from scratch with name "pp.in" + + .. code-block :: python + + pp = PwIn.from_file('prefix.pp') + print pp + + For now, this has been tested only for the plotting of wavefunctions |psi**2| from QE, as + in the followin example. + + .. code-block :: python + + from yambopy import * + prefix = 'prefix' + kpoints =np.arange(1,2,1) + kbands = np.arange(456,457,1) + nf = (kbands[-1]-kbands[0]+1)*len(kpoints) #+1 due to the usual python counting + print ("Post-processing pp.x\n nfile =", nf,"\n") + + files = [] + weights=np.ones(nf) + for i_k, k in enumerate(kpoints): + for i_b,b in enumerate(kbands): + files.append(f"'./wfc-datfiles/{prefix}_K{str(k).zfill(3)}_B{str(b).zfill(3)}'") + # Initialize PPIn class + pp = PPIn() + # In this specific case, the .dat files are already available from previous run, therefore I only need to plot + pp.set_nfile(nf) + pp.set_files(files) + pp.set_weigths(weights) + pp.set_fileout(f"'plot-B{kbands[-1]}-B{kbands[0]}-K{kpoints[-1]}-K{kpoints[0]}.xsf'") + pp.write(f'plot-B{kbands[0]}-B{kbands[-1]}-K{kpoints[0]}-K{kpoints[-1]}.in',plotonly=True) + + """ + + _pp = "pp.x" + + def __init__(self): + """ TODO: specify the required parameters """ + #dictionaries + self.inputpp = dict() + self.plot = dict(nfile = 1, output_format=5, fileout = "'plot.xsf'", iflag=3) + + def set_prefix(self,prefix): + self.inputpp['prefix'] = prefix + + def set_outdir(self,outdir): + self.inputpp['outdir'] = outdir + + def set_filplot(self,filplot): + self.inputpp['filplot'] = filplot + + def set_plotnum(self,plotnum): + self.inputpp['plotnum'] = plotnum + + def set_kpoints(self,kpoints): + "k-point should be an array with a range of values you want to compute the quantities or a single k-point" + if (len(kpoints)==1): + if (isinstance(kpoints,int)): + self.inputpp['kpoint(1)'] = kpoints + if (isinstance(kpoints,list)): + self.inputpp['kpoints(1)'] = kpoints[0] + else: + if(len(kpoints) >1): + self.inputpp['kpoints(1)'] = kpoints[0] + self.inputpp['kpoints(2)'] = kpoints[1] + + def set_kbands(self,kbands): + "k-point should be an array with a range of values you want to compute the quantities or a single k-point" + if (len(kbands)==1): + if (isinstance(kbands,int)): + self.inputpp['kbands(1)'] = kbands + if (isinstance(kbands,list)): + self.inputpp['kbands(1)'] = kbands[0] + else: + if(len(kbands) >1): + self.inputpp['kbands(1)'] = kbands[0] + self.inputpp['kbands(2)'] = kbands[1] + + def set_nfile(self,nfile): + self.plot['nfile'] = nfile + + def set_files(self,files): + for i_f,f in enumerate(files): + self.plot[f'filepp({i_f+1})'] = f #+1 for python-Fortran counting + + def set_weigths(self,weights): + for i_w,w in enumerate(weights): + self.plot[f'weight({i_w+1})'] = w #+1 for python-Fortran counting + + def set_outputformat(self,outputformat): + self.plot['output_format'] = outputformat + + def set_fileout(self,fileout): + self.plot['fileout'] = fileout + + def set_iflag(self,iflag): + self.plot['iflag'] = iflag + + def stringify_group(self, keyword, group): + if group != {}: + string='&%s\n' % keyword + for keyword in sorted(group): # Py2/3 discrepancy in keyword order + string += " %s = %s\n" % (keyword, group[keyword]) #4 space are mandatory at the beg of the line for pp.x syntax + string += "/" + return string + else: + return '' + + def write(self,filename,plotonly=False): + """write the file to disk """ + with open(filename,'w') as f: + if (plotonly): + """an empyt block for inputpp is mandatory in QE if you only want to plot results from data""" + f.write('&inputpp \n/\n') + f.write(str(self)) + def get_string(self): + """ + Output the file in the form of a string + """ + lines = []; app = lines.append + app( self.stringify_group("inputpp",self.inputpp) ) #print inputpp + app( self.stringify_group("plot",self.plot) ) #print plot + + return "\n".join(lines) + + def __str__(self): + return self.get_string() diff --git a/qepy/projwfcxml.py b/qepy/projwfcxml.py index a76afd22..df1bef47 100644 --- a/qepy/projwfcxml.py +++ b/qepy/projwfcxml.py @@ -385,7 +385,7 @@ def write_proj(self,filename='proj'): Write the projection array in a numpy file """ np.savez(filename,proj=self.proj,weights=self.weights) - + def get_proj(self): """ Return projections """ @@ -468,7 +468,22 @@ def get_proj(self): self.proj2 = np.array(proj2) return proj1, proj2 - + + def shift_bands(self,qpcorrection,vb,cb): + """ + Shift band structure, e.g. to account for a G0W0 run. + + The idea is to shift the bands by the qp corrections in order to use + the weights from a projwfc calculation. + + Note that the path used in QE must be the same as the one used in Yambo + + - vb and cb allow for tuning the bands that are to be corrected + """ + + for ib in range(self.nbands-vb,self.bands,self.nbands+cb): + self.eigen[:,ib] = self.eigen[:,ib]+qpcorrection[:,ib] + def __str__(self): s = "nbands: %d\n"%self.nbands s += "nkpoints: %d\n"%self.nkpoints diff --git a/scripts/yambopy b/scripts/yambopy index 0658e320..8e704b20 100755 --- a/scripts/yambopy +++ b/scripts/yambopy @@ -506,6 +506,31 @@ class PlotBndStrCmd(Cmd): # Produce the plot generate_bands.launch_plot(data_to_plot,plt_type='bands',out_name=args.output_name,erange=args.erange,show=args.show) +class GwSubspace(Cmd): + """ + Script to calculate off-diago corrections of yambo ndb.QP databases in order to plot band structure. + + Inputs: + 1. -d,--fld_diag='path/to/folder/with/diago/dbs' [e.g., the ./diag] + 2. -o,--fld_offdiag='path/to/folder/with/offdiagoold/dbs' [e.g., the ./offdiago] + + This script will prompt the user to go through with updating the dbs. + """ + def __init__(self,args): + #check for args + if len(args) < 2: + print((self.__doc__)) + exit(0) + + parser = argparse.ArgumentParser(description='Create a new diago dbs after a GW subspace calculation numbers in yambo databases') + parser.add_argument('-d','--fld_diag', type=str, default="./diago", help=' Path to folder with the ndb.QP diago-database (Default is ./diago)',required=True) + parser.add_argument('-o','--fld_offdiag', type=str,default ="./offdiago",help=' Path to folder with the ndb.QP offdiagodiago-database (Default is ./diago)',required=True) + args = parser.parse_args(args) + + fld_diag = args.fld_diag + fld_offdiag = args.fld_offdiag + command_line.gw_subspace.create_newdb(fld_diag,fld_offdiag) + class GetPHqInputCmd(Cmd): """ Script to update the explicit list of q-points in a ph input file (ldisp=.false., qplot=.true.). @@ -548,6 +573,7 @@ class YambopyCmd(Cmd): 'gkkp': GkkpCmd, 'bands': PlotBndStrCmd, 'serial': UpdtSrlNmbrCmd, + 'gwsubspace': GwSubspace, 'phinp': GetPHqInputCmd, 'test': TestCmd} diff --git a/yambopy/dbs/dipolesdb.py b/yambopy/dbs/dipolesdb.py index 208b8925..66c8ace7 100644 --- a/yambopy/dbs/dipolesdb.py +++ b/yambopy/dbs/dipolesdb.py @@ -10,7 +10,7 @@ import matplotlib.pyplot as plt from yambopy.tools.string import marquee from yambopy.tools.funcs import abs2,lorentzian, gaussian -from yambopy.plot.plotting import add_fig_kwargs,BZ_hexagon,shifted_grids_2D +from yambopy.plot.plotting import add_fig_kwargs,BZ_Wigner_Seitz,shifted_grids_2D class YamboDipolesDB(): """ @@ -207,7 +207,7 @@ def plot(self,ax,kpoint=0,dir=0,func=abs2): return ax.matshow(func(self.dipoles[kpoint,dir])) @add_fig_kwargs - def plot_dipoles(self,data,plt_show=False,plt_cbar=False,**kwargs): + def plot_dipoles(self,data,plt_show=False,plt_cbar=False,shift_BZ=True,**kwargs): """ 2D scatterplot in the k-BZ of the quantity A_{k}(ik,idir,ic,iv). TODO: this is the same function as plot_elph in elphondb. They should be merged. @@ -217,12 +217,14 @@ def plot_dipoles(self,data,plt_show=False,plt_cbar=False,**kwargs): - if plt_show plot is shown - if plt_cbar colorbar is shown + - if shift_BZ adjacent BZs are also plotted (default) - kwargs example: marker='H', s=300, cmap='viridis', etc. NB: So far requires a 2D system. Can be improved to plot BZ planes at constant k_z for 3D systems. """ kpts = self.lattice.car_kpoints + lattice = self.lattice rlat = self.lattice.rlat # Input check @@ -231,7 +233,7 @@ def plot_dipoles(self,data,plt_show=False,plt_cbar=False,**kwargs): # Global plot stuff self.fig, self.ax = plt.subplots(1, 1) - self.ax.add_patch(BZ_hexagon(rlat)) + self.ax.add_patch(BZ_Wigner_Seitz(lattice)) if plt_cbar: if 'cmap' in kwargs.keys(): color_map = plt.get_cmap(kwargs['cmap']) @@ -241,8 +243,11 @@ def plot_dipoles(self,data,plt_show=False,plt_cbar=False,**kwargs): self.ax.set_ylim(-lim,lim) # Reproduce plot also in adjacent BZs - BZs = shifted_grids_2D(kpts,rlat) - for kpts_s in BZs: plot=self.ax.scatter(kpts_s[:,0],kpts_s[:,1],c=data,**kwargs) + if shift_BZ: + BZs = shifted_grids_2D(kpts,rlat) + for kpts_s in BZs: plot=self.ax.scatter(kpts_s[:,0],kpts_s[:,1],c=data,**kwargs) + else: + plot=self.ax.scatter(kpts[:,0],kpts[:,1],c=data,**kwargs) if plt_cbar: self.fig.colorbar(plot) @@ -251,16 +256,36 @@ def plot_dipoles(self,data,plt_show=False,plt_cbar=False,**kwargs): if plt_show: plt.show() else: print("Plot ready.\nYou can customise adding savefig, title, labels, text, show, etc...") - def ip_eps2(self,electrons,pol=1,ntot_dip=-1,GWshift=0.,broad=0.1,broadtype='l',nbnds=[-1,-1],emin=0.,emax=10.,esteps=500): + def ip_eps2(self,electrons,mode='imag',pol=1,ntot_dip=-1,GWshift=0.,broad=0.1,broadtype='l',nbnds=[-1,-1],emin=0.,emax=10.,esteps=500,res_k=False): """ - Compute independent-particle absorption + Compute independent-particle absorption [interband transitions] electrons -> electrons YamboElectronsDB + pol -> polarization direction(s). Can be integer or list of dirs to be summed over. + ntot_dip -> if nbands_dip in ndb.dipoles < nbands_el in ns.db1, set ntot_dip=nbands_dip GWshift -> rigid GW shift in eV broad -> broadening of peaks in eV broadtype -> 'l' is lorentzian, 'g' is gaussian nbnds -> number of [valence, conduction] bands included starting from Fermi level. Default means all are included emin,emax,esteps -> frequency range for the plot + + mode -> 'imag': Im[eps(w)] resonant case [DEFAULT] i.e. absorption spectrum / Fermi's golden rule + 'full': complex eps(w) including antiresonant case i.e. dielectric function / additional optical functions + + By R. Reho + res_k -> if True, it returns an additional array epskres with IPA absorption for each k-point. + In this way, we can plot it on the 2D-BZ (e.g. integrating over an energy range). + + This feature can be used like in the following example: + + :: code block :: + emin=0. + emax=3.5 + step = int((emax-emin)/0.0025) + _, _, datakres = ydip.ip_eps2(yel,pol[0,1],ntot_dip=-1,broad=0.12,broadtype='l',emin=emin,emax=emax,nbnds=[2,2],esteps=step,res_k=True) + kres_int = np.sum(datakres,axis=0) #suitable integral over a frequency range + ydip.plot_dipoles(dataplot,marker='H',s=300,cmap='viridis') + :: end block :: """ #get eigenvalues and weights of electrons @@ -272,10 +297,12 @@ def ip_eps2(self,electrons,pol=1,ntot_dip=-1,GWshift=0.,broad=0.1,broadtype='l', #get dipoles dipoles = self.dipoles + nkpoints = len(dipoles) #get frequencies and im freq = np.linspace(emin,emax,esteps) - eps2 = np.zeros([len(freq)]) + if mode=='imag': eps = np.zeros([len(freq)]) + if mode=='full': eps = np.zeros([len(freq)],dtype=np.complex64) #Cut bands to the maximum number used for the dipoles if ntot_dip>0: @@ -292,39 +319,96 @@ def ip_eps2(self,electrons,pol=1,ntot_dip=-1,GWshift=0.,broad=0.1,broadtype='l', lc = nv+nbnds[1] #last conduction #choose broadening - if "l" in broadtype: - broadening = lorentzian - else: - broadening = gaussian + if mode=='imag' or res_k: + if "l" in broadtype: broadening = lorentzian + else: broadening = gaussian #dimensional factors d3k_factor = self.lattice.rlat_vol/self.lattice.nkpoints cofactor = ha2ev #* *np.pi**2. #*2/(2*np.pi)**3 * self.lattice.rlat_vol * (4*np.pi) # / (1.e-5)**2 na = np.newaxis + epskres = np.zeros([esteps,nkpoints]) #calculate epsilon for c,v in product(range(nv,lc),range(iv,nv)): #get electron-hole energy and dipoles + #(sum over pol directions if needed) ecv = eiv[:,c]-eiv[:,v] - dip2 = np.abs(dipoles[:,pol,c,v])**2. + dip2=0. + try: + for p in pol: dip2 = dip2 + np.abs(dipoles[:,p,c,v])**2 + except TypeError: + dip2 = np.abs(dipoles[:,pol,c,v])**2. #make dimensions match dip2a = dip2[na,:] ecva = ecv[na,:] freqa = freq[:,na] wa = weights[na,:] - - #calculate the lorentzians - broadw = broadening(freqa,ecva,broad) + + if mode=='imag' or res_k: + #calculate the lorentzians + broadw = broadening(freqa,ecva,broad) - #scale broadening with dipoles and weights - epsk = wa*dip2a*broadw + #scale broadening with dipoles and weights + epsk = wa*dip2a*broadw - #integrate over kpoints - eps2 += np.sum(epsk,axis=1) + #k-resolved absorption + if res_k: epskres+=epsk - return freq, eps2#*cofactor + #integrate over kpoints + if mode=='imag': eps += np.sum(epsk,axis=1) + + if mode=='full': + #construct complex-valued response function + #including resonant and antiresonant components + G1 = -1./(freqa-ecva+broad*I) + G2 = -1./(-freqa-ecva-broad*I) + + # oscillators + osc = wa*dip2a + + # +=: sum over (c,v) ; np.sum(axis=1): sum over k + eps += np.sum(osc*(G1+G2),axis=1)/np.pi + + #eps = eps*cofactor + + if res_k: return freq, eps, epskres + else: return freq, eps + + def add_drude(self,freq,eps,omegap,gammap): + """ + Add 3D Drude term from semiclassical electron gas, i.e., + INTRABAND transitions to the dielectric function + + - freq, eps -> outputs of ip_eps2 + - freq: energy window previously defined in ip_eps2 + - eps: dielectric function previously computed with ip_eps2 + * if float: assume it is Im[eps(w)] and add imaginary part of Drude term + * if cmplx: add real and imaginary parts of Drude term + - omegap: plasma frequency + - gammap: Drude broadening + + Output: modified freq (removed E<=0 part) and eps with Drude added. + """ + # Cut energy window + zero_ind = np.where(freq==0.)[0] + if zero_ind.size!=0: + print('[WARNING] Values for energies <=0 are removed when adding the Drude term') + freq = freq[zero_ind[0]+1:] + eps = eps[zero_ind[0]+1:] + + # Drude correction, real and imaginary parts + Drude_term = omegap/(freq**2.+gammap**2.) + Drude_real = 1.-Drude_term + Drude_imag = Drude_term*gammap/freq + Drude_cmplx = Drude_real+I*Drude_imag + + if np.issubdtype(eps.dtype, np.complexfloating): eps+=Drude_cmplx + if np.issubdtype(eps.dtype, np.floating): eps+=Drude_imag + + return freq,eps def __str__(self): lines = []; app = lines.append diff --git a/yambopy/dbs/elphondb.py b/yambopy/dbs/elphondb.py index a5860945..2349dc2d 100644 --- a/yambopy/dbs/elphondb.py +++ b/yambopy/dbs/elphondb.py @@ -12,7 +12,7 @@ import matplotlib.pyplot as plt from mpl_toolkits.mplot3d import Axes3D from yambopy.units import ha2ev, ev2cm1, I -from yambopy.plot.plotting import add_fig_kwargs,BZ_hexagon,shifted_grids_2D +from yambopy.plot.plotting import add_fig_kwargs,BZ_Wigner_Seitz,shifted_grids_2D class YamboElectronPhononDB(): """ @@ -51,6 +51,8 @@ class YamboElectronPhononDB(): """ def __init__(self,lattice,filename='ndb.elph_gkkp',folder_gkkp='SAVE',save='SAVE',read_all=True): + self.lattice = lattice + # Find correct database names if os.path.isfile("%s/ndb.elph_gkkp"%folder_gkkp): filename='%s/ndb.elph_gkkp'%folder_gkkp elif os.path.isfile("%s/ndb.elph_gkkp_expanded"%folder_gkkp): filename='%s/ndb.elph_gkkp_expanded'%folder_gkkp @@ -252,7 +254,7 @@ def plot_elph(self,data,kcoords=None,plt_show=False,plt_cbar=False,**kwargs): # Global plot stuff self.fig, self.ax = plt.subplots(1, 1) - self.ax.add_patch(BZ_hexagon(self.rlat)) + self.ax.add_patch(BZ_Wigner_Seitz(self.lattice)) if plt_cbar: if 'cmap' in kwargs.keys(): color_map = plt.get_cmap(kwargs['cmap']) diff --git a/yambopy/dbs/em1sdb.py b/yambopy/dbs/em1sdb.py index 08eeafd1..72d8b5cf 100644 --- a/yambopy/dbs/em1sdb.py +++ b/yambopy/dbs/em1sdb.py @@ -62,7 +62,7 @@ def __init__(self,save='.',em1s='.',filename='ndb.em1s',db1='ns.db1'): #read q-points self.iku_qpoints = database.variables['HEAD_QPT'][:].T - self.car_qpoints = np.array([ q/self.alat for q in self.iku_qpoints ]) + self.car_qpoints = np.array([ q/self.alat for q in self.iku_qpoints ]) #atomic units self.red_qpoints = car_red(self.car_qpoints,self.rlat) self.nqpoints = len(self.car_qpoints) diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index 234f7a45..1b597379 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -939,7 +939,7 @@ def plot_exciton_3D_ax(self,ax,excitons,f=None,mode='hexagon',limfactor=0.8,**kw ax.set_aspect('equal') ax.set_xticks([]) ax.set_yticks([]) - ax.add_patch(BZ_Wigner_Seitz(self.lattice.rlat)) + ax.add_patch(BZ_Wigner_Seitz(self.lattice)) return ax @add_fig_kwargs diff --git a/yambopy/plot/plotting.py b/yambopy/plot/plotting.py index 112f53d5..613876cc 100644 --- a/yambopy/plot/plotting.py +++ b/yambopy/plot/plotting.py @@ -1,4 +1,4 @@ -from matplotlib.patches import RegularPolygon,Rectangle +from matplotlib.patches import RegularPolygon,Rectangle,Circle from matplotlib.colors import to_rgba from yambopy.lattice import bravais_types import numpy as np @@ -36,11 +36,25 @@ def wrapper(*args, **kwargs): def BZ_Wigner_Seitz(lattice,center=(0.,0.),orientation=np.radians(30),color='white',linewidth=2): """ - Wrapper function to decide which BZ shape to show + Wrapper function to decide which BZ shape to show + (will be a 2D slice if the lattice is 3D) + + Lattice types supported + - hexagonal + - square, rectangular, centered rectangular + Lattice types unsupported + - oblique + """ - lat_type = bravais_types(lattice.lat,lattice.alat[0])[:3] - if lat_type=='Hex': return BZ_hexagon(lattice.rlat,center=center,orientation=orientation,color=color,linewidth=linewidth) - if lat_type=='Ort': return BZ_rectangle(lattice.rlat,color=color,linewidth=linewidth) + NoPatch = Circle((0,0),radius=0,visible=False) + + lat_type = bravais_types(lattice.lat,lattice.alat[0]) + if lat_type[:3]=='Hex': return BZ_hexagon(lattice.rlat,center=center,orientation=orientation,color=color,linewidth=linewidth) + if lat_type[:3]=='Ort': return BZ_rectangle(lattice.rlat,color=color,linewidth=linewidth) + + if lat_type[:3]!='Hex' or lat_type[:3]!='Ort': + print("[WARNING] Lattice type %s currently not supported for drawing BZ borders") + return NoPatch def BZ_hexagon(rlat,center=(0.,0.),orientation=np.radians(30),color='white',linewidth=2): """ From aa824cfae4fe39a6b76ddfb135d65f0ed60676d0 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Tue, 27 Jun 2023 19:29:22 +0200 Subject: [PATCH 395/497] failed attempt at discovering cofactors in IPA case --- yambopy/dbs/dipolesdb.py | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/yambopy/dbs/dipolesdb.py b/yambopy/dbs/dipolesdb.py index 66c8ace7..05c61feb 100644 --- a/yambopy/dbs/dipolesdb.py +++ b/yambopy/dbs/dipolesdb.py @@ -324,8 +324,10 @@ def ip_eps2(self,electrons,mode='imag',pol=1,ntot_dip=-1,GWshift=0.,broad=0.1,br else: broadening = gaussian #dimensional factors - d3k_factor = self.lattice.rlat_vol/self.lattice.nkpoints - cofactor = ha2ev #* *np.pi**2. #*2/(2*np.pi)**3 * self.lattice.rlat_vol * (4*np.pi) # / (1.e-5)**2 + # [NB] This cofactor is not consistent with the yambo output: + # - In 3D there is a factor missing + # - In 2D there is a frequency dependence (!!!!!) missing (and a factor) + cofactor = 16*np.pi/self.lattice.rlat_vol na = np.newaxis epskres = np.zeros([esteps,nkpoints]) @@ -372,7 +374,7 @@ def ip_eps2(self,electrons,mode='imag',pol=1,ntot_dip=-1,GWshift=0.,broad=0.1,br # +=: sum over (c,v) ; np.sum(axis=1): sum over k eps += np.sum(osc*(G1+G2),axis=1)/np.pi - #eps = eps*cofactor + eps = eps*cofactor if res_k: return freq, eps, epskres else: return freq, eps From 3599ad8e770ff402e229711cf5827e2c32f7413c Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Thu, 29 Jun 2023 19:09:43 +0200 Subject: [PATCH 396/497] - Started developing database output for expanded em1s - Implemented new command line function 'yambopy convert' to convert RL into Ry and viceversa (reads closed shells from ndb.gops) --- command_line/__init__.py | 1 + scripts/yambopy | 29 +++++++++ yambopy/dbs/em1sdb.py | 13 ++-- yambopy/em1s/em1s_rotate.py | 122 +++++++++++++++++++++++++++--------- 4 files changed, 132 insertions(+), 33 deletions(-) diff --git a/command_line/__init__.py b/command_line/__init__.py index ab180c99..9104ebd5 100644 --- a/command_line/__init__.py +++ b/command_line/__init__.py @@ -18,3 +18,4 @@ import command_line.update_serial import command_line.get_phq_input import command_line.gw_subspace +import command_line.convert_RL_to_Ry diff --git a/scripts/yambopy b/scripts/yambopy index 8e704b20..b4e56e0a 100755 --- a/scripts/yambopy +++ b/scripts/yambopy @@ -558,6 +558,34 @@ class GetPHqInputCmd(Cmd): get_phq_input.get_phq_input(pwout,phin) +class ConvertRLtoRyCmd(Cmd): + """ + Script to convert RL number in Ry energy units using ndb.gops. + + Inputs: + 1. -gops,--ndb_gops='path/to/folder/with/ndb.gops' [i.e., SAVE] + 2. -v,--value='value to convert with units' [e.g., 11 RL or 5 Ry] + + The script will read ndb.gops and find the nearest completed G-shell, then give the + converted value in Ry (RL) to the one supplied in input. + """ + def __init__(self,args): + + #check for args + if len(args) < 4: + print((self.__doc__)) + exit(0) + + parser = argparse.ArgumentParser(description='Convert RL number in energy units (Ry)') + parser.add_argument('-gops','--ndb_gops', type=str, default="./SAVE", help=' Path to folder with ndb.gops (default: ./SAVE)') + parser.add_argument('-v','--value', type=str,help=" Value to be converted along with units, e.g.: '11 RL' or '5 Ry'",nargs=2,required=True) + args = parser.parse_args(args) + + ndb_gops = args.ndb_gops + value = args.value + + convert_RL_to_Ry.convert(value,ndb_gops) + class YambopyCmd(Cmd): """ class to implement commands for yambopy. @@ -575,6 +603,7 @@ class YambopyCmd(Cmd): 'serial': UpdtSrlNmbrCmd, 'gwsubspace': GwSubspace, 'phinp': GetPHqInputCmd, + 'convert': ConvertRLtoRyCmd, 'test': TestCmd} def __init__(self,*args): diff --git a/yambopy/dbs/em1sdb.py b/yambopy/dbs/em1sdb.py index 608c2d48..f100d3b8 100644 --- a/yambopy/dbs/em1sdb.py +++ b/yambopy/dbs/em1sdb.py @@ -5,7 +5,7 @@ # from yambopy import * from netCDF4 import Dataset -from yambopy.lattice import rec_lat, car_red +from yambopy.lattice import rec_lat, car_red, red_car class YamboStaticScreeningDB(object): """ @@ -33,6 +33,8 @@ def __init__(self,save='.',em1s='.',filename='ndb.em1s',db1='ns.db1',do_not_read database = Dataset("%s/%s"%(self.save,db1), 'r') self.alat = database.variables['LATTICE_PARAMETER'][:] self.lat = database.variables['LATTICE_VECTORS'][:].T + gvectors_full = database.variables['G-VECTORS'][:].T + self.gvectors_full = np.array([ g/self.alat for g in gvectors_full ]) self.volume = np.linalg.det(self.lat) self.rlat = rec_lat(self.lat) except: @@ -55,10 +57,11 @@ def __init__(self,save='.',em1s='.',filename='ndb.em1s',db1='ns.db1',do_not_read self.nbands = int(nbands) self.eh = eh - #read gvectors - gvectors = np.rint(database.variables['X_RL_vecs'][:].T) - self.gvectors = np.array([g/self.alat for g in gvectors]) - self.ngvectors = len(self.gvectors) + #read gvectors used for em1s + gvectors = np.array(database.variables['X_RL_vecs'][:].T) + self.gvectors = np.array([g/self.alat for g in gvectors]) + self.red_gvectors = car_red(self.gvectors,self.rlat) + self.ngvectors = len(self.gvectors) #read q-points self.iku_qpoints = database.variables['HEAD_QPT'][:].T diff --git a/yambopy/em1s/em1s_rotate.py b/yambopy/em1s/em1s_rotate.py index 1948880d..42d03f6e 100644 --- a/yambopy/em1s/em1s_rotate.py +++ b/yambopy/em1s/em1s_rotate.py @@ -139,9 +139,10 @@ def __init__(self,yem1s,save_path="SAVE",db1='ns.db1',path_output_DBs=None): self.qpoints_ibz = yem1s.car_qpoints self.nqpoints_ibz = yem1s.nqpoints self.gvectors = yem1s.gvectors - self.red_gvectors = car_red(yem1s.gvectors,rlat) + self.red_gvectors = yem1s.red_gvectors self.ngvectors = yem1s.ngvectors self.X_ibz = yem1s.X + self.em1s_path = yem1s.em1s # Get symmetries in CC and real-space atomic positions if not os.path.isfile('%s/%s'%(save_path,db1)): raise FileNotFoundError("File %s not found."%db1) @@ -153,13 +154,19 @@ def __init__(self,yem1s,save_path="SAVE",db1='ns.db1',path_output_DBs=None): database.close() self.nsyms = len(self.syms) + print("=== Rotating em1s... ===") + print(" * Getting q-map... ") + # Obtain transformed qpoints q'=Sq in the full BZ self.qpoints, self.qpoints_indices, self.syms_indices, _ = \ expand_kpoints(self.qpoints_ibz,self.syms,rlat) self.nqpoints = len(self.qpoints) + print(" * Getting G-map ... ") # Obtain transformed gvectors G'=S^{-1}G - self.Sm1G_table = self.inverse_Gvector_table(rlat) + self.Sm1G_table = self.inverse_Gvector_table() + + print(" * Getting new em1s... ") # Spatial inversion or T-rev? # [WARNING] We assume one of the two is used! @@ -167,46 +174,38 @@ def __init__(self,yem1s,save_path="SAVE",db1='ns.db1',path_output_DBs=None): find_inversion_type(n_atoms,atom_pos,self.syms) # Rotate em1s from IBZ to BZ - print("=== Rotating em1s... ===") - self.rotate_em1s() - print("=== Done. ===") + #self.rotate_em1s() if path_output_DBs is not None: - print("=== Saving database... ===" + print(" * Saving databases... ") self.outpath = path_output_DBs self.saveDBS() - print("=== Done. ===" - else: print("(Enter value for path_output_DBs to print expanded ndb.em1s)") + else: print(" [!] Enter value for path_output_DBs to print expanded ndb.em1s") + + print("=== Done. ===") - def inverse_Gvector_table(self,rlat): + def inverse_Gvector_table(self,tol=1e-5): """ Build table Sm1G_table such as: if ig_S = Sm1G_table[ig,iS], then S^{-1}G[ig]=G[ig_S] - """ + + - kwargs are atol and rtol for np.isclose + """ inv_syms = np.linalg.inv(self.syms) Sm1G_table = np.zeros((self.ngvectors,len(inv_syms)),dtype=np.int) - + + self.rotated_gvectors = np.zeros([len(self.syms),len(self.gvectors),3]) for iG,G in enumerate(self.gvectors): for i_S,sym in enumerate(inv_syms): - G_S = np.dot(sym,G) - iG_S = self.get_g_index(G_S) - if iG_S is None: raise ValueError("[ERROR] Problem in mapping inverse G-vectors. Try reducing isclose() tolerance in get_g_index") - else: Sm1G_table[iG,i_S]=iG_S + check = np.sum( (self.gvectors - np.dot(sym,G))**2., axis=1) < tol + if np.sum(check) == 1.0: # One G-vector G' has been found to correspond to sym^{-1}G + Sm1G_table[iG,i_S]=np.int(np.where(check==1.0)[0]) + elif np.sum(check)!= 1.0: #None or multiple G-vectors have been found + raise ValueError("\n[ERROR] Problem in mapping inverse G-vectors. Try:\n - (i) reducing isclose() tolerance in get_g_index (easy case) \n - (ii) check that yambo packs G-shells correctly for your lattice type and G-cutoff (difficult case)") return Sm1G_table - def get_g_index(self,g): - """ - get the index of the gvectors. - If the gvector is not present return None - """ - - for ng,gvec in enumerate(self.gvectors): - if np.isclose(g,gvec).all(): - return ng - return None - def rotate_em1s(self): """ Rotation of static screening @@ -244,14 +243,27 @@ def rotate_em1s(self): self.X = X - def saveDBS(self,path): + def saveDBS(self): """ - Save the database + Write yambo-compatible ndb.em1s and ndb.em1s_fragment* + databases containing the expanded static screening. + + TODO: + - enable restarts + - automatically change serial number to new SAVE """ + path = self.outpath + + # If it exists, always remove outdir for safety if os.path.isdir(path): shutil.rmtree(path) os.mkdir(path) + self.write_em1s_header(path) + + #self.write_em1s_fragments(path) + #copy all the files + """ oldpath = self.save filename = self.filename shutil.copyfile("%s/%s"%(oldpath,filename),"%s/%s"%(path,filename)) @@ -267,6 +279,60 @@ def saveDBS(self,path): database.variables['X_Q_%d'%(nq+1)][0,0,:] = X[nq].real database.variables['X_Q_%d'%(nq+1)][0,1,:] = X[nq].imag database.close() + """ + + def write_em1s_header(self,path): + """ Write ndb.em1s + + :: Dimensions ([F]ixed or [V]ariable): + - D_0000000003 = 3 [F]-> HEAD_VERSION, HEAD_QPT, X_RL_vecs + - D_0000000001 = 1 [F]-> HEAD_REVISION, SERIAL_NUMBER, HEAD_WF, CUTOFF, FRAGMENTED, + Xs_energies_xc_KIND, Xs_wavefunctions_xc_KIND, GAUGE, + X_Time_ordering, X_TDDFT_KERNEL, X_OPTICAL_AVERAGE + - D_0000000002 = 2 [F]-> SPIN_VARS, TEMPERATURES, X_DRUDE + - D_0000000004 = 4 [F]-> HEAD_R_LATT + - D_00000000Nk = Nk [V]-> HEAD_QPT + - D_0000000100 = 100 [F]-> CUTOFF, Xs_energies_xc_KIND, Xs_wavefunctions_xc_KIND, + GAUGE, X_Time_ordering, X_TDDFT_KERNEL, X_OPTICAL_AVERAGE + - D_0000000005 = 5 [V]-> X_PARS_1 + - D_0000000010 = 10 [V]-> X_PARS_3 + - D_00000000NG = NG [V]-> X_RL_vecs + + :: Contents of X_PARS_1: + - [V]NG X matrix size, X%ng + - [F]X band range, tmp_ib (start, end) + - [F]X e/h energy range, X%ehe (start, end) + + :: Contents of X_PARS_3: + - [F]X poles, X%cg_percentual, + - [V]RL vectors in the sum, X%ngostnts [This is connected to Dip%ng and wf_ng but it is unclear how to extract it] + - [F][r,Vnl] included, X%Vnl_included + - [F]Longitudinal Gauge, local_long_gauge [normally absent] + - [F]Field direction, X%q0 (x,y,z) + - [F]BZ energy Double Grid, use_X_DbGd + - [F]BZ energy DbGd points, X_DbGd_nkpts + - [F]BZ Q point size factor, X_DbGd_percentual + + """ + # New database + dbs = Dataset(path+'/ndb.em1s',mode='w',format='NETCDF4') + + # Old database + dbs_ibz = Dataset(self.em1s_path+'/ndb.em1s') + ibz_dims = dbs_ibz.dimensions.values() + ibz_vars = dbs_ibz.variables.values() + + + # New dimensions + for dim in ibz_dims: + #if dim.size== + dbs.createDimension(dim.name,dim.size) + print(dim.name,'D_%010d'%dim.size) + print(dim.size) + + dbs.close() + dbs_ibz.close() + def __str__(self): From 262e2974bf76c855fd12c57d31d01b9aa2bceffd Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Fri, 30 Jun 2023 20:42:06 +0200 Subject: [PATCH 397/497] Finished class. Included saving to netcdf ndb.em1s+fragments for yambo and printing list of kpts for PW. --- yambopy/em1s/em1s_rotate.py | 214 +++++++++++++++++++++++++++--------- 1 file changed, 162 insertions(+), 52 deletions(-) diff --git a/yambopy/em1s/em1s_rotate.py b/yambopy/em1s/em1s_rotate.py index 42d03f6e..8cc53fae 100644 --- a/yambopy/em1s/em1s_rotate.py +++ b/yambopy/em1s/em1s_rotate.py @@ -112,21 +112,20 @@ class YamboEm1sRotate(): to the DFT codes for the no-symmetry calculation replacing the automatic grid :: Input - - YamboStaticScreeningDB object (IBZ calculation) - - Location of ns.db1 database (default is inside SAVE) - - [OPTIONAL] Location of output databases + - yem1s -> YamboStaticScreeningDB object (IBZ calculation) + - save_path -> [OPTIONAL] Location of ns.db1 database (default is inside SAVE) + - path_output_DBs -> [OPTIONAL] Print expanded databases at location (default: do not print) + - verbose -> [OPTIONAL] If True, prints a list of kpoints for QE calculation of nosym system :: Output - numpy array with expanded static screening - [OPTIONAL] ndb.em1s and ndb.em1s_fragment_* databases corresponding to the full BZ. + - [OPTIONAL] data file 'kpoints_ws_bz.dat' containing expanded rlu kpoint coordinates in PW format - TODO: - - table of S^-1 G [Not working in 3D as G-shell is not symmetric!?] - - write new netCDF4 database """ - def __init__(self,yem1s,save_path="SAVE",db1='ns.db1',path_output_DBs=None): + def __init__(self,yem1s,save_path="SAVE",db1='ns.db1',path_output_DBs=None,verbose=0): supported_cutoffs = ['none','slab z'] self.cutoff = yem1s.cutoff @@ -134,8 +133,8 @@ def __init__(self,yem1s,save_path="SAVE",db1='ns.db1',path_output_DBs=None): if yem1s.cutoff not in supported_cutoffs: raise NotImplementedError("[ERROR] The em1s rotation is not currently implemented for cutoff %s."%yem1s.cutoff) # Attributes imported from StaticScreeningDB - alat = yem1s.alat - rlat = yem1s.rlat + self.rlat = yem1s.rlat + self.alat = yem1s.alat self.qpoints_ibz = yem1s.car_qpoints self.nqpoints_ibz = yem1s.nqpoints self.gvectors = yem1s.gvectors @@ -151,6 +150,7 @@ def __init__(self,yem1s,save_path="SAVE",db1='ns.db1',path_output_DBs=None): self.syms = np.transpose(sym_car, (0, 2, 1)) n_atoms = database.variables['N_ATOMS'][:].astype(int) atom_pos = database.variables['ATOM_POS'][:] + if verbose: iku_kpoints_ibz = database.variables['K-POINTS'][:].T database.close() self.nsyms = len(self.syms) @@ -159,7 +159,7 @@ def __init__(self,yem1s,save_path="SAVE",db1='ns.db1',path_output_DBs=None): # Obtain transformed qpoints q'=Sq in the full BZ self.qpoints, self.qpoints_indices, self.syms_indices, _ = \ - expand_kpoints(self.qpoints_ibz,self.syms,rlat) + expand_kpoints(self.qpoints_ibz,self.syms,self.rlat) self.nqpoints = len(self.qpoints) print(" * Getting G-map ... ") @@ -174,14 +174,17 @@ def __init__(self,yem1s,save_path="SAVE",db1='ns.db1',path_output_DBs=None): find_inversion_type(n_atoms,atom_pos,self.syms) # Rotate em1s from IBZ to BZ - #self.rotate_em1s() + self.rotate_em1s() if path_output_DBs is not None: - print(" * Saving databases... ") + print(" * Saving databases... [Remember that you might have to change the serial number!]") self.outpath = path_output_DBs self.saveDBS() else: print(" [!] Enter value for path_output_DBs to print expanded ndb.em1s") + # Print kpts for PW nosym run + if verbose: self.print_kpts_PW_format(iku_kpoints_ibz,units='rlu') + print("=== Done. ===") def inverse_Gvector_table(self,tol=1e-5): @@ -251,6 +254,18 @@ def saveDBS(self): TODO: - enable restarts - automatically change serial number to new SAVE + + WARNING: + There are many quirks and special rules and version-dependent ifs in the yambo IO of ndb.em1s + and its fragments. + + The implementation here has to overcome the difficulty of indulging these quirks so that + the yambopy-created database is not rejected by yambo. + + The present implementation tries to be as general as reasonably possible, and it has been tested, + but instances may still arise with the appearance of errors and incompatibilities while trying to + get yambo to read these dbs. Also, in the event of an update in the yambo IO of ndb.em1s, these + writing functions will almost certainly be broken. """ path = self.outpath @@ -260,52 +275,35 @@ def saveDBS(self): self.write_em1s_header(path) - #self.write_em1s_fragments(path) - - #copy all the files - """ - oldpath = self.save - filename = self.filename - shutil.copyfile("%s/%s"%(oldpath,filename),"%s/%s"%(path,filename)) - for nq in range(self.nqpoints): - fname = "%s_fragment_%d"%(filename,nq+1) - shutil.copyfile("%s/%s"%(oldpath,fname),"%s/%s"%(path,fname)) - - #edit with the new wfs - X = self.X - for nq in range(self.nqpoints): - fname = "%s_fragment_%d"%(filename,nq+1) - database = Dataset("%s/%s"%(path,fname),'r+') - database.variables['X_Q_%d'%(nq+1)][0,0,:] = X[nq].real - database.variables['X_Q_%d'%(nq+1)][0,1,:] = X[nq].imag - database.close() - """ + self.write_em1s_fragments(path) def write_em1s_header(self,path): """ Write ndb.em1s :: Dimensions ([F]ixed or [V]ariable): - - D_0000000003 = 3 [F]-> HEAD_VERSION, HEAD_QPT, X_RL_vecs - - D_0000000001 = 1 [F]-> HEAD_REVISION, SERIAL_NUMBER, HEAD_WF, CUTOFF, FRAGMENTED, - Xs_energies_xc_KIND, Xs_wavefunctions_xc_KIND, GAUGE, - X_Time_ordering, X_TDDFT_KERNEL, X_OPTICAL_AVERAGE - - D_0000000002 = 2 [F]-> SPIN_VARS, TEMPERATURES, X_DRUDE - - D_0000000004 = 4 [F]-> HEAD_R_LATT - - D_00000000Nk = Nk [V]-> HEAD_QPT - - D_0000000100 = 100 [F]-> CUTOFF, Xs_energies_xc_KIND, Xs_wavefunctions_xc_KIND, - GAUGE, X_Time_ordering, X_TDDFT_KERNEL, X_OPTICAL_AVERAGE - - D_0000000005 = 5 [V]-> X_PARS_1 - - D_0000000010 = 10 [V]-> X_PARS_3 - - D_00000000NG = NG [V]-> X_RL_vecs + 0 - D_0000000003 = 3 [F]-> HEAD_VERSION, HEAD_QPT, X_RL_vecs + 1 - D_0000000001 = 1 [F]-> HEAD_REVISION, SERIAL_NUMBER, HEAD_WF, CUTOFF, FRAGMENTED, + Xs_energies_xc_KIND, Xs_wavefunctions_xc_KIND, GAUGE, + X_Time_ordering, X_TDDFT_KERNEL, X_OPTICAL_AVERAGE + 2 - D_0000000002 = 2 [F]-> SPIN_VARS, TEMPERATURES, X_DRUDE + 3 - D_0000000004 = 4 [F]-> HEAD_R_LATT + 4 - D_00000000Nk = Nk [V]-> HEAD_QPT + 5 - D_0000000100 = 100 [F]-> CUTOFF, Xs_energies_xc_KIND, Xs_wavefunctions_xc_KIND, + GAUGE, X_Time_ordering, X_TDDFT_KERNEL, X_OPTICAL_AVERAGE + 6 - D_0000000005 = 5 [F]-> X_PARS_1 + 7 - D_0000000010 = 10 [F]-> X_PARS_3 + 8 - D_00000000NG = NG [V]-> X_RL_vecs :: Contents of X_PARS_1: - - [V]NG X matrix size, X%ng + - [V]X matrix size, X%ng - [F]X band range, tmp_ib (start, end) - [F]X e/h energy range, X%ehe (start, end) + :: Contents of X_PARS_2: [Not usually written, we assume it's not present] + :: Contents of X_PARS_3: - [F]X poles, X%cg_percentual, - - [V]RL vectors in the sum, X%ngostnts [This is connected to Dip%ng and wf_ng but it is unclear how to extract it] + - [V]RL vectors in the sum, X%ngostnts - [F][r,Vnl] included, X%Vnl_included - [F]Longitudinal Gauge, local_long_gauge [normally absent] - [F]Field direction, X%q0 (x,y,z) @@ -315,24 +313,136 @@ def write_em1s_header(self,path): """ # New database - dbs = Dataset(path+'/ndb.em1s',mode='w',format='NETCDF4') + dbs = Dataset(path+'/ndb.em1s',mode='w',format='NETCDF4') # Old database dbs_ibz = Dataset(self.em1s_path+'/ndb.em1s') ibz_dims = dbs_ibz.dimensions.values() ibz_vars = dbs_ibz.variables.values() - # New dimensions + + # check if we are in an unfortunate cases due to how yambo writes the databases + hard_dims = [3,1,2,4,100,5,10] # fixed dimension sizes + ibz_ = self.nqpoints_ibz in hard_dims #q_ibz number coincides with one of the fixed dimensions + bz_ = self.nqpoints in hard_dims #q_bz number coincides with one of the fixed dimensions + gv_ = self.ngvectors in hard_dims #g-vecs number coincides with one of the fixed dimensions + + sizes = [dim.size for dim in ibz_dims] + n_dims = len(sizes) + ind_q_ibz_dim = sizes.index(self.nqpoints_ibz) + # Nq-related dimension is in fifth place, Gv-related one in last place + error_conditions= np.array([n_dims==9 and ind_q_ibz_dim!=4, n_dims<9 and ibz_==False and gv_==False]) + if error_conditions.any(): raise ValueError("[ERROR] something wrong with em1s dbs dimensions.") + + # Create dimensions + iaux=0 for dim in ibz_dims: - #if dim.size== - dbs.createDimension(dim.name,dim.size) - print(dim.name,'D_%010d'%dim.size) - print(dim.size) + # new q_bz dimension + if iaux==4 and bz_==False: dbs.createDimension('D_%010d'%self.nqpoints,self.nqpoints) + elif iaux==4 and bz_==True: continue + # fixed dimensions including G-size + else: dbs.createDimension(dim.name,dim.size) + iaux+=1 + + # New variables + + # Create variables + for var in ibz_vars: + if var.name!='HEAD_QPT': dbs.createVariable(var.name, var.dtype, var.dimensions) + else: dbs.createVariable('HEAD_QPT','f4', ('D_%.10d'%3, 'D_%.10d'%self.nqpoints)) + + # Store values in new DB, including new qpt coords in iku + for var in ibz_vars: + if var.name!='HEAD_QPT': dbs[var.name][:] = dbs_ibz[var.name][:] + else: dbs[var.name][:] = np.array([q*self.alat for q in self.qpoints]).T dbs.close() dbs_ibz.close() + def write_em1s_fragments(self,path): + """ Write ndb.em1s_fragment* + + :: Dimensions ([F]ixed or [V]ariable): + 0 - D_0000000006 = 6 [F]-> FREQ_PARS_sec_iqN + 1 - D_0000000001 = 2 [F]-> FREQ_sec_iqN, X_Q_N + 2 - D_0000000002 = 1 [F]-> FREQ_sec_iqN, X_Q_N + 8 - D_00000000NG = NG [V]-> X_Q_N + + :: Contents of FREQ_PARS_sec_iqN: + - [V]Current Q-pt index, iq + - [F]X energy range, Xw%er (start, end) + - [F]X damping range, Xw%dr (start, end) + - [F]Number of frequencies, Xw%n_freqs + """ + + # Old database (reference for q=1) + dbs_ibz = Dataset(self.em1s_path+'/ndb.em1s_fragment_1') + ibz_dims = dbs_ibz.dimensions.values() + ibz_vars = dbs_ibz.variables.values() + pars = dbs_ibz.variables['FREQ_PARS_sec_iq1'][:] + freq = dbs_ibz.variables['FREQ_sec_iq1'][:] + + # Create each fragment + for iq_bz in range(self.nqpoints): + + iq_aux = iq_bz+1 + pars[0] = iq_aux + + dbs_qbz = Dataset(path+'/ndb.em1s_fragment_%d'%iq_aux,mode='w',format='NETCDF4') + + # Dimensions + for dim in ibz_dims: dbs_qbz.createDimension(dim.name,dim.size) + + # Variables + for var in ibz_vars: + if 'PARS' in var.name: dbs_qbz.createVariable('FREQ_PARS_sec_iq%d'%iq_aux, var.dtype, var.dimensions) + if 'Q_se' in var.name: dbs_qbz.createVariable('FREQ_sec_iq%d'%iq_aux, var.dtype, var.dimensions) + if 'X' in var.name: dbs_qbz.createVariable('X_Q_%d'%iq_aux, var.dtype, var.dimensions) + + # Values + dbs_qbz['FREQ_PARS_sec_iq%d'%iq_aux][:] = pars + dbs_qbz['FREQ_sec_iq%d'%iq_aux][:] = freq + + # Finally, store expanded screening + re, im = [self.X[iq_bz].real, self.X[iq_bz].imag] + dbs_qbz['X_Q_%d'%iq_aux][:] = np.stack((re,im),axis=2) + + dbs_qbz.close() + + dbs_ibz.close() + + def print_kpts_PW_format(self,kpoints_iku,units='rlu'): + """ + Print expanded kpoints in the Wigner-Seitz cell for PW + nosym=.true., noinv=.true. calculation + + - kpoints_iku: iku kpoints in the IBZ read from ns.db1 + - units: either rlu or cc + """ + def format_array(value): + if value >= 0: return ' '+format(value,'.9f') + else: return format(value,'.9f') + + print(" * Printing PW-format kpoints file.") + + kpoints_ibz = np.array([ k/self.alat for k in kpoints_iku ]) + kpoints = expand_kpoints(kpoints_ibz,self.syms,self.rlat)[0] + if units=='rlu': points = car_red(kpoints,self.rlat) + if units=='cc': points = kpoints*self.alat[0] + + kpts2prnt = np.empty((len(points),4),dtype=object) + for i in range(len(points)): + for j in range(4): + if j<3: + val = points[i,j] + print(val) + if val>=0: kpts2prnt[i,j]=' '+"{:0.9f}".format(val) + else: kpts2prnt[i,j]="{:0.9f}".format(val) + if j==3: kpts2prnt[i,j]='1' + + print(kpts2prnt) + np.savetxt('kpoints_ws_bz.dat', kpts2prnt, fmt='%s %s %s %s') def __str__(self): From bb98c212f576b61816614c9eef3f4e3ea6828cc6 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Fri, 30 Jun 2023 22:28:05 +0200 Subject: [PATCH 398/497] Added file for command line option to convert from RL to Ry --- command_line/convert_RL_to_Ry.py | 67 ++++++++++++++++++++++++++++++++ 1 file changed, 67 insertions(+) create mode 100644 command_line/convert_RL_to_Ry.py diff --git a/command_line/convert_RL_to_Ry.py b/command_line/convert_RL_to_Ry.py new file mode 100644 index 00000000..9a17b234 --- /dev/null +++ b/command_line/convert_RL_to_Ry.py @@ -0,0 +1,67 @@ +from netCDF4 import * +import argparse +import numpy as np + +""" +Script to convert RL number in Ry energy units using ndb.gops. + +Inputs: + 1. --ndb_gops='path/to/folder/with/ndb.gops' [i.e., SAVE] + 2. --value= value to convert with units, e.g., '11 RL' or '5 Ry'] + +The script will read ndb.gops and find the nearest completed G-shell, then give the +converted value in Ry (RL) to the one supplied in input. + +""" + +def convert(value,ndb_gops): + """ Perform the conversion + """ + + def get_closed_shell(value,shells): + """ Returns index of closest completed shell to input value + """ + ind = np.searchsorted(shells, value, side='left') + if ind==len(shells): return None + else: return ind + + Ry2Ha=0.5 + ndb_gops = ndb_gops+"/ndb.gops" + try: value, unit = value + except: raise ValueError("[ERROR] Incorrect format of value to be converted") + + # Read shells from ndb.gops + db = Dataset(ndb_gops,'r') + ng_in_shell = np.array(db['ng_in_shell'][:]).astype(np.int) + E_of_shell = db['E_of_shell'][:] + db.close() + + if unit=='RL': + value=int(value) + shells_i = ng_in_shell + shells_o = E_of_shell + unit_o = 'Ry' + elif unit=='Ry': + value=float(value)*Ry2Ha + shells_i = E_of_shell + shells_o = ng_in_shell + unit_o = 'RL' + else: raise ValueError("[ERROR] Unit %s currently not supported"%unit) + + ind = get_closed_shell(value,shells_i) + if ind is not None: + close_shell_value = shells_i[ind] + converted_value = shells_o[ind] + print(converted_value,' ',unit_o,' (closest closed shell)') + else: raise ValueError("[ERROR] value supplied is bigger than maximum shell at %s %s"%(str(shell_i[-1]),unit)) + +if __name__ == "__main__": + parser = argparse.ArgumentParser(description='Convert RL number in energy units (Ry)') + parser.add_argument('-gops','--ndb_gops', type=str, default="./SAVE", help=' Path to folder with ndb.gops (default: ./SAVE)') + parser.add_argument('-v','--value', type=str,help=" Value to be converted along with units, e.g.: '11 RL' or '5 Ry'",nargs=2,required=True) + args = parser.parse_args() + + ndb_gops = args.ndb_gops + value = args.value + + convert(value,ndb_gops) From 808619fe83dab37492a8822f46e7b0a73f67ef44 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 3 Jul 2023 14:26:25 +0200 Subject: [PATCH 399/497] Final testing complete. Branch ready for merge. --- yambopy/em1s/em1s_rotate.py | 19 +++++++++++++------ 1 file changed, 13 insertions(+), 6 deletions(-) diff --git a/yambopy/em1s/em1s_rotate.py b/yambopy/em1s/em1s_rotate.py index 8cc53fae..a8c44b71 100644 --- a/yambopy/em1s/em1s_rotate.py +++ b/yambopy/em1s/em1s_rotate.py @@ -312,6 +312,13 @@ def write_em1s_header(self,path): - [F]BZ Q point size factor, X_DbGd_percentual """ + def netcdftype(var_type): + """ Distinguish between double and float + """ + if var.dtype=='float32': return 'f4' + elif var.dtype=='float64': return 'f8' + else: raise TypeError('\n[ERROR] Variable type not recognized. It should be either float (float32) or double (float64).\n') + # New database dbs = Dataset(path+'/ndb.em1s',mode='w',format='NETCDF4') @@ -349,13 +356,15 @@ def write_em1s_header(self,path): # Create variables for var in ibz_vars: - if var.name!='HEAD_QPT': dbs.createVariable(var.name, var.dtype, var.dimensions) - else: dbs.createVariable('HEAD_QPT','f4', ('D_%.10d'%3, 'D_%.10d'%self.nqpoints)) + if var.name=='HEAD_QPT': dbs.createVariable('HEAD_QPT',netcdftype(var.dtype), ('D_%.10d'%3, 'D_%.10d'%self.nqpoints)) + elif var.name=='HEAD_R_LATT': dbs.createVariable('HEAD_R_LATT',netcdftype(var.dtype), ('D_%.10d'%4)) + else: dbs.createVariable(var.name, var.dtype, var.dimensions) # Store values in new DB, including new qpt coords in iku for var in ibz_vars: - if var.name!='HEAD_QPT': dbs[var.name][:] = dbs_ibz[var.name][:] - else: dbs[var.name][:] = np.array([q*self.alat for q in self.qpoints]).T + if var.name=='HEAD_QPT': dbs[var.name][:] = np.array([q*self.alat for q in self.qpoints]).T + elif var.name=='HEAD_R_LATT': dbs[var.name][:] = [ self.nqpoints for i in range(4) ] + else: dbs[var.name][:] = dbs_ibz[var.name][:] dbs.close() dbs_ibz.close() @@ -436,12 +445,10 @@ def format_array(value): for j in range(4): if j<3: val = points[i,j] - print(val) if val>=0: kpts2prnt[i,j]=' '+"{:0.9f}".format(val) else: kpts2prnt[i,j]="{:0.9f}".format(val) if j==3: kpts2prnt[i,j]='1' - print(kpts2prnt) np.savetxt('kpoints_ws_bz.dat', kpts2prnt, fmt='%s %s %s %s') def __str__(self): From 4ae32b6d4b4b9b05e996111aaeb82f66db7eebc2 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 3 Jul 2023 14:37:52 +0200 Subject: [PATCH 400/497] Updated docstring of YamboEm1sRotate including usage case --- yambopy/em1s/em1s_rotate.py | 17 ++++++++++------- 1 file changed, 10 insertions(+), 7 deletions(-) diff --git a/yambopy/em1s/em1s_rotate.py b/yambopy/em1s/em1s_rotate.py index a8c44b71..8f0ad98f 100644 --- a/yambopy/em1s/em1s_rotate.py +++ b/yambopy/em1s/em1s_rotate.py @@ -105,11 +105,12 @@ def find_inversion_type(n_atoms,atom_pos,syms): class YamboEm1sRotate(): """ This class expands the em1s computed by yambo in the IBZ to the - full BZ. + full BZ (i.e., Wigner-Seitz cell). - NOTE: the full BZ q-grid must be the one used by yambo, i.e., in the full Wigner-Seitz cell of the crystal. - This grid can be generated in many ways (e.g. ypp -k in yambo) and has to be fed - to the DFT codes for the no-symmetry calculation replacing the automatic grid + === Usage and variables === + + >> yem1s = YamboStaticScreeningDB(save=db_path,em1s=db_path) + >> yexpand = YamboEm1sRotate(yem1s,save_path=db_path,path_output_DBs=db_path.split('/')[0]+'/Expanded',verbose=1) :: Input - yem1s -> YamboStaticScreeningDB object (IBZ calculation) @@ -121,18 +122,18 @@ class YamboEm1sRotate(): - numpy array with expanded static screening - [OPTIONAL] ndb.em1s and ndb.em1s_fragment_* databases corresponding to the full BZ. - - [OPTIONAL] data file 'kpoints_ws_bz.dat' containing expanded rlu kpoint coordinates in PW format + - [OPTIONAL] data file 'kpoints_bz.dat' containing expanded rlu kpoint coordinates in PW format """ def __init__(self,yem1s,save_path="SAVE",db1='ns.db1',path_output_DBs=None,verbose=0): + # Attributes imported from StaticScreeningDB supported_cutoffs = ['none','slab z'] self.cutoff = yem1s.cutoff if yem1s.cutoff not in supported_cutoffs: raise NotImplementedError("[ERROR] The em1s rotation is not currently implemented for cutoff %s."%yem1s.cutoff) - # Attributes imported from StaticScreeningDB self.rlat = yem1s.rlat self.alat = yem1s.alat self.qpoints_ibz = yem1s.car_qpoints @@ -143,6 +144,8 @@ def __init__(self,yem1s,save_path="SAVE",db1='ns.db1',path_output_DBs=None,verbo self.X_ibz = yem1s.X self.em1s_path = yem1s.em1s + self.k_output = 'kpoints_bz.dat' + # Get symmetries in CC and real-space atomic positions if not os.path.isfile('%s/%s'%(save_path,db1)): raise FileNotFoundError("File %s not found."%db1) database = Dataset("%s/%s"%(save_path,db1), 'r') @@ -449,7 +452,7 @@ def format_array(value): else: kpts2prnt[i,j]="{:0.9f}".format(val) if j==3: kpts2prnt[i,j]='1' - np.savetxt('kpoints_ws_bz.dat', kpts2prnt, fmt='%s %s %s %s') + np.savetxt(self.k_output, kpts2prnt, fmt='%s %s %s %s') def __str__(self): From 608189b457899c1959ea9947154b640b1464ae47 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 3 Jul 2023 16:25:41 +0200 Subject: [PATCH 401/497] Update README.md --- README.md | 22 +++++++++++++++++++--- 1 file changed, 19 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index 5712f583..78b17e58 100644 --- a/README.md +++ b/README.md @@ -13,6 +13,7 @@ Documentation ------------- You can find explained tutorials and a partial documentation on the Yambo wiki page: http://www.yambo-code.org/wiki +Additional information about capabilities and usage are available inside the tutorial folder and by reading the docstrings of the various classes. Features -------- @@ -25,6 +26,10 @@ Features - dielectric function, exciton weights in k and q-space, electron-phonon matrix elements... - Tutorials +Installation +------------ +Follow the steps on the Yambo wiki: https://www.yambo-code.eu/wiki/index.php/Tutorials#Setting_up_Yambopy + Requirements ------------ - yambo (>5.0.0): http://www.yambo-code.org/ @@ -36,9 +41,13 @@ Requirements - Quantum Espresso (optional): http://www.quantum-espresso.org/ - Abipy (optional): https://abinit.github.io/abipy/ -TODO ----- -- Review and update of all features +Troubleshooting, bugs and questions +----------------------------------- +Please write a post in the yambopy subsection of the yambo forum: https://www.yambo-code.eu/forum/viewforum.php?f=35&sid=77b7f6076dea7cdf40432efbc035feb6 + +Current development goals +------------------------- +- General review and update of all features - Full documentation & tutorials - Test suite - Make it easier to add new features @@ -61,3 +70,10 @@ Collaborators include(d) - You if you want to share your scripts! The code is at an ongoing stage of development, help us by sending bug reports, patches and suggestions! + +How to contribute +----------------- +If you want to contribute, we suggest the following steps: +1. Fork this repository +2. Implement and test your new feature(s) in the forked repo +3. Create a pull request in order to include your development in the official code From 3161d83426f02215f86e3cb75754e34b4cac807e Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 3 Jul 2023 16:26:23 +0200 Subject: [PATCH 402/497] Update README.md --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 78b17e58..20e638e7 100644 --- a/README.md +++ b/README.md @@ -43,7 +43,7 @@ Requirements Troubleshooting, bugs and questions ----------------------------------- -Please write a post in the yambopy subsection of the yambo forum: https://www.yambo-code.eu/forum/viewforum.php?f=35&sid=77b7f6076dea7cdf40432efbc035feb6 +Please write a post in the yambopy subsection of the [yambo forum](https://www.yambo-code.eu/forum/viewforum.php?f=35&sid=77b7f6076dea7cdf40432efbc035feb6) Current development goals ------------------------- From 23a21558e0d3347383ebf66b9e2e788e854972d1 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 3 Jul 2023 17:31:35 +0200 Subject: [PATCH 403/497] Now k-point expansion in latticedb is consistent with yambo expansion by default (same indices in BZ) --- yambopy/dbs/latticedb.py | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/yambopy/dbs/latticedb.py b/yambopy/dbs/latticedb.py index 46b0e1de..8ea306c0 100644 --- a/yambopy/dbs/latticedb.py +++ b/yambopy/dbs/latticedb.py @@ -29,11 +29,11 @@ def __init__(self,lat=None,alat=None,sym_car=None,iku_kpoints=None, self.ibz_nkpoints = len(iku_kpoints) @classmethod - def from_db(cls,filename='ns.db1',Expand=True,expand_mode=0): + def from_db(cls,filename='ns.db1',Expand=True,expand_mode=1): return cls.from_db_file(filename,Expand) @classmethod - def from_db_file(cls,filename='ns.db1',Expand=True,expand_mode=0): + def from_db_file(cls,filename='ns.db1',Expand=True,expand_mode=1): """ Initialize YamboLattice from a local dbfile """ if not os.path.isfile(filename): @@ -192,13 +192,13 @@ def time_rev_list(self): time_rev_list[i] = ( i >= self.nsym/(self.time_rev+1) ) return time_rev_list - def expand_kpoints(self,atol=1e-6,verbose=0,expand_mode=0): + def expand_kpoints(self,atol=1e-6,verbose=0,expand_mode=1): """ Take a list of qpoints and symmetry operations and return the full brillouin zone with the corresponding index in the irreducible brillouin zone - :: expand_mode=0 : k' = S k [default] - :: expand_mode=1: k' = S.T k [consistent with yambo] + :: expand_mode=0 : k' = S k + :: expand_mode=1: k' = S.T k [default, consistent with yambo] """ #check if the kpoints were already exapnded From 80ae94bd9e6845a9c3a234a11a486e2ece424e66 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Tue, 4 Jul 2023 16:14:17 +0200 Subject: [PATCH 404/497] Fixed some bugs related to compatibility with python 3.10 and setup warnings --- yambopy/dbs/dipolesdb.py | 4 +++- yambopy/dbs/excitondb.py | 24 ++++++++++++------------ yambopy/em1s/em1s_rotate.py | 4 ++-- yambopy/io/factories.py | 12 ++++++------ 4 files changed, 23 insertions(+), 21 deletions(-) diff --git a/yambopy/dbs/dipolesdb.py b/yambopy/dbs/dipolesdb.py index 05c61feb..f5bfc3ea 100644 --- a/yambopy/dbs/dipolesdb.py +++ b/yambopy/dbs/dipolesdb.py @@ -326,8 +326,10 @@ def ip_eps2(self,electrons,mode='imag',pol=1,ntot_dip=-1,GWshift=0.,broad=0.1,br #dimensional factors # [NB] This cofactor is not consistent with the yambo output: # - In 3D there is a factor missing - # - In 2D there is a frequency dependence (!!!!!) missing (and a factor) + # - In 2D there is a frequency dependence eps(w)->eps(w)/w missing (and a factor) + #setting to 1. for now cofactor = 16*np.pi/self.lattice.rlat_vol + cofactor = 1. na = np.newaxis epskres = np.zeros([esteps,nkpoints]) diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index cc25c474..76a8474c 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -744,8 +744,8 @@ def get_exciton_transitions(self,excitons): #add weights #sum_weights = 0 for t,kcv in enumerate(self.table): - k,c,v = kcv-1 - #k,v,c = kcv-1 # bug?? Double-check + k,c,v = kcv-1 + #k,v,c = kcv-1 # bug?? Double-check this_weight = abs2(eivec[t]) w_k_v_to_c[k,v-v_min,c-c_min] = this_weight # new #if abs(sum_weights - 1) > 1e-3: raise ValueError('Excitonic weights does not sum to 1 but to %lf.'%sum_weights) @@ -823,9 +823,9 @@ def plot_exciton_2D_ax(self,ax,excitons,f=None,mode='hexagon',limfactor=0.8,spin #plotting if mode == 'hexagon': scale = kwargs.pop('scale',1) - if spin_pol is 'up': + if spin_pol=='up': s=ax.scatter(x,y,s=scale,marker='H',c=weights_bz_sum_up,rasterized=True,**kwargs) - elif spin_pol is 'dw': + elif spin_pol=='dw': s=ax.scatter(x,y,s=scale,marker='H',c=weights_bz_sum_dw,rasterized=True,**kwargs) else: s=ax.scatter(x,y,s=scale,marker='H',c=weights_bz_sum,rasterized=True,**kwargs) @@ -833,9 +833,9 @@ def plot_exciton_2D_ax(self,ax,excitons,f=None,mode='hexagon',limfactor=0.8,spin ax.set_ylim(-lim,lim) elif mode == 'square': scale = kwargs.pop('scale',1) - if spin_pol is 'up': + if spin_pol=='up': s=ax.scatter(x,y,s=scale,marker='s',c=weights_bz_sum_up,rasterized=True,**kwargs) - elif spin_pol is 'dw': + elif spin_pol=='dw': s=ax.scatter(x,y,s=scale,marker='s',c=weights_bz_sum_dw,rasterized=True,**kwargs) else: s=ax.scatter(x,y,s=scale,marker='s',c=weights_bz_sum,rasterized=True,**kwargs) @@ -845,11 +845,11 @@ def plot_exciton_2D_ax(self,ax,excitons,f=None,mode='hexagon',limfactor=0.8,spin from scipy.interpolate import Rbf npts = kwargs.pop('npts',100) interp_method = kwargs.pop('interp_method','bicubic') - if spin_pol is 'up': + if spin_pol=='up': rbfi = Rbf(x,y,weights_bz_sum_up,function='linear') x = y = np.linspace(-lim,lim,npts) weights_bz_sum_up = np.zeros([npts,npts]) - elif spin_pol is 'dw': + elif spin_pol=='dw': rbfi = Rbf(x,y,weights_bz_sum_dw,function='linear') x = y = np.linspace(-lim,lim,npts) weights_bz_sum_dw = np.zeros([npts,npts]) @@ -859,16 +859,16 @@ def plot_exciton_2D_ax(self,ax,excitons,f=None,mode='hexagon',limfactor=0.8,spin weights_bz_sum = np.zeros([npts,npts]) for col in range(npts): - if spin_pol is 'up': + if spin_pol=='up': weights_bz_sum_up[:,col] = rbfi(x,np.ones_like(x)*y[col]) - elif spin_pol is 'dw': + elif spin_pol=='dw': weights_bz_sum_dw[:,col] = rbfi(x,np.ones_like(x)*y[col]) else: weights_bz_sum[:,col] = rbfi(x,np.ones_like(x)*y[col]) # NB we have to take the transpose of the imshow data to get the correct plot - if spin_pol is 'up': + if spin_pol=='up': s=ax.imshow(weights_bz_sum_up.T,interpolation=interp_method,extent=[-lim,lim,-lim,lim]) - elif spin_pol is 'dw': + elif spin_pol=='dw': s=ax.imshow(weights_bz_sum_dw.T,interpolation=interp_method,extent=[-lim,lim,-lim,lim]) else: s=ax.imshow(weights_bz_sum.T,interpolation=interp_method,extent=[-lim,lim,-lim,lim]) diff --git a/yambopy/em1s/em1s_rotate.py b/yambopy/em1s/em1s_rotate.py index 8f0ad98f..2f32a908 100644 --- a/yambopy/em1s/em1s_rotate.py +++ b/yambopy/em1s/em1s_rotate.py @@ -199,14 +199,14 @@ def inverse_Gvector_table(self,tol=1e-5): - kwargs are atol and rtol for np.isclose """ inv_syms = np.linalg.inv(self.syms) - Sm1G_table = np.zeros((self.ngvectors,len(inv_syms)),dtype=np.int) + Sm1G_table = np.zeros((self.ngvectors,len(inv_syms)),dtype=int) self.rotated_gvectors = np.zeros([len(self.syms),len(self.gvectors),3]) for iG,G in enumerate(self.gvectors): for i_S,sym in enumerate(inv_syms): check = np.sum( (self.gvectors - np.dot(sym,G))**2., axis=1) < tol if np.sum(check) == 1.0: # One G-vector G' has been found to correspond to sym^{-1}G - Sm1G_table[iG,i_S]=np.int(np.where(check==1.0)[0]) + Sm1G_table[iG,i_S]=int(np.where(check==1.0)[0]) elif np.sum(check)!= 1.0: #None or multiple G-vectors have been found raise ValueError("\n[ERROR] Problem in mapping inverse G-vectors. Try:\n - (i) reducing isclose() tolerance in get_g_index (easy case) \n - (ii) check that yambo packs G-shells correctly for your lattice type and G-cutoff (difficult case)") diff --git a/yambopy/io/factories.py b/yambopy/io/factories.py index 4fad2a94..1d5cfa68 100644 --- a/yambopy/io/factories.py +++ b/yambopy/io/factories.py @@ -460,8 +460,8 @@ def PwNscfTasks(structure,kpoints,ecut,nscf_bands,nscf_kpoints=None,**kwargs): #Spin spin = kwargs.pop("spin", None) - if spin is "spinor": qe_input.set_spinorbit() - if spin is "polarized": qe_input.set_spinpolarized() + if spin=="spinor": qe_input.set_spinorbit() + if spin=="polarized": qe_input.set_spinpolarized() #Magnetization starting_magnetization = kwargs.pop("starting_magnetization", None) @@ -502,8 +502,8 @@ def PwBandsTasks(structure,kpoints,ecut,nscf_bands,path_kpoints,**kwargs): #Spin spin = kwargs.pop("spin", None) - if spin is "spinor": qe_input.set_spinorbit() - if spin is "polarized": qe_input.set_spinpolarized() + if spin=="spinor": qe_input.set_spinorbit() + if spin=="polarized": qe_input.set_spinpolarized() #Magnetization starting_magnetization = kwargs.pop("starting_magnetization", None) @@ -544,8 +544,8 @@ def PwRelaxTasks(structure,kpoints,ecut,cell_dofree='all',**kwargs): #Spin spin = kwargs.pop("spin", None) - if spin is "spinor": qe_input_scf.set_spinorbit() - if spin is "polarized": qe_input_scf.set_spinpolarized() + if spin=="spinor": qe_input_scf.set_spinorbit() + if spin=="polarized": qe_input_scf.set_spinpolarized() #Magnetization starting_magnetization = kwargs.pop("starting_magnetization", None) From a07cc001f160a9d29dc94a84f600394f8820542b Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Tue, 4 Jul 2023 18:25:27 +0200 Subject: [PATCH 405/497] Started branch to move yambopy installation from setuptools to pip. Refer to this URL: https://packaging.python.org/en/latest/tutorials/packaging-projects/ Build with: `python -m build --wheel` Upload to test server: `python3 -m twine upload --repository testpypi dist/*` Comments so far: - The development process seems to become much more cumbersome, requiring local pip editable installs (pip -e .) - which are slower then setup.py install - and virtual environments to test the code such as virtualenv, venv, or new conda environments. - In addition, to make an updated version available on PyPI, you need to update the version every time, so it should be used sparingly --- COPYING => LICENCE | 2 +- docs/Makefile | 192 ----- docs/source/advanced-tutorial.rst | 323 -------- docs/source/autodoc.rst | 46 -- docs/source/conf.py | 300 -------- docs/source/dbs.rst | 86 --- docs/source/features.rst | 9 - docs/source/figures/GW-LDA-BN-bands.png | Bin 100743 -> 0 bytes docs/source/figures/GW-cohsex-ppa-ra.png | Bin 124077 -> 0 bytes docs/source/figures/GW-newton-secant.png | Bin 89670 -> 0 bytes docs/source/figures/GW_CONV_BndsRnXp.png | Bin 52261 -> 0 bytes docs/source/figures/GW_CONV_EXXRLvcs.png | Bin 46179 -> 0 bytes docs/source/figures/GW_CONV_GbndRnge.png | Bin 49244 -> 0 bytes docs/source/figures/GW_CONV_NGsBlkXp.png | Bin 59690 -> 0 bytes docs/source/figures/absorption_bn.png | Bin 23726 -> 0 bytes docs/source/figures/bn-unfolded.png | Bin 48033 -> 0 bytes docs/source/figures/bn_bse_cutoff.png | Bin 61124 -> 0 bytes docs/source/figures/bn_bse_cutoff_cut.png | Bin 62388 -> 0 bytes docs/source/figures/bn_em1s_cutoff.png | Bin 69723 -> 0 bytes docs/source/figures/bn_em1s_cutoff_cut.png | Bin 80752 -> 0 bytes docs/source/figures/bse-kbe-intensity.png | Bin 53536 -> 0 bytes .../figures/bse_bn_BSEEhEny_excitons.png | Bin 119002 -> 0 bytes .../figures/bse_bn_BSEEhEny_spectra.png | Bin 126345 -> 0 bytes .../figures/bse_bn_BSENGBlk_excitons.png | Bin 117006 -> 0 bytes .../figures/bse_bn_BSENGBlk_spectra.png | Bin 134313 -> 0 bytes .../figures/bse_bn_BSENGexx_excitons.png | Bin 125193 -> 0 bytes .../figures/bse_bn_BSENGexx_spectra.png | Bin 113476 -> 0 bytes docs/source/figures/bse_bn_BndsRnXs.png | Bin 44609 -> 0 bytes docs/source/figures/bse_bn_FFTGvecs.png | Bin 39758 -> 0 bytes docs/source/figures/bse_bn_NGsBlkXs.png | Bin 49928 -> 0 bytes docs/source/figures/bse_mos2.png | Bin 22712 -> 0 bytes docs/source/figures/dyn-field-pulses.png | Bin 51649 -> 0 bytes docs/source/figures/elph-qp-correction.png | Bin 31967 -> 0 bytes docs/source/figures/elph-sf.png | Bin 32111 -> 0 bytes .../figures/exciton-band-interpolated.png | Bin 52755 -> 0 bytes .../figures/exciton-band-not-interpolated.png | Bin 55635 -> 0 bytes docs/source/figures/excitons_bn.png | Bin 418306 -> 0 bytes docs/source/figures/gw-bands-interpolated.png | Bin 55468 -> 0 bytes .../figures/gw-bands-not-interpolated.png | Bin 53716 -> 0 bytes docs/source/figures/gw-scissor.png | Bin 32897 -> 0 bytes docs/source/figures/gw_si.png | Bin 106887 -> 0 bytes docs/source/figures/lifetimes.png | Bin 57251 -> 0 bytes docs/source/figures/qssin-pulse.png | Bin 25369 -> 0 bytes docs/source/figures/tutorial-el-ph_1.jpg | Bin 257870 -> 0 bytes docs/source/flows.rst | 221 ------ docs/source/index.rst | 21 - 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Redistribution and use in source and binary forms, with or without diff --git a/docs/Makefile b/docs/Makefile deleted file mode 100644 index fc0262d8..00000000 --- a/docs/Makefile +++ /dev/null @@ -1,192 +0,0 @@ -# Makefile for Sphinx documentation -# - -# You can set these variables from the command line. -SPHINXOPTS = -SPHINXBUILD = sphinx-build -PAPER = -BUILDDIR = build - -# User-friendly check for sphinx-build -ifeq ($(shell which $(SPHINXBUILD) >/dev/null 2>&1; echo $$?), 1) -$(error The '$(SPHINXBUILD)' command was not found. Make sure you have Sphinx installed, then set the SPHINXBUILD environment variable to point to the full path of the '$(SPHINXBUILD)' executable. Alternatively you can add the directory with the executable to your PATH. 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The XML files are in $(BUILDDIR)/xml." - -pseudoxml: - $(SPHINXBUILD) -b pseudoxml $(ALLSPHINXOPTS) $(BUILDDIR)/pseudoxml - @echo - @echo "Build finished. The pseudo-XML files are in $(BUILDDIR)/pseudoxml." diff --git a/docs/source/advanced-tutorial.rst b/docs/source/advanced-tutorial.rst deleted file mode 100644 index bebb7a28..00000000 --- a/docs/source/advanced-tutorial.rst +++ /dev/null @@ -1,323 +0,0 @@ -Real Time Simulations (Si) ---------------------------- -**by A. Molina Sánchez** - -We start with the calculation of the ground state properties using the script -``gs_si.py`` in the ``tutorials/si`` folder. -We will create self-consistent data (folder ``scf``) and a non-self consistent -data (folder ``nscf``). All the real-time calculations are realized -inside the folder ``rt``. - -In order to perform real-time simulations we need to perform some preliminary steps: - - - Creating the files containing the electron-phonon matrix elements: We use - quantum espresso ('ph.x'). The grid used for obtaining the eletron-phonon - matrix elements must be the same than for the real-time simulations. - See in the `yambo website `_ more information about the methodology. - -.. code-block:: bash - - python gkkp_si.py - -The script will create a folder ``GKKP`` inside ``rt``. ``GKKP`` contains all the electron-phonon matrix elements in the -full Brillouin zone. - - - Breaking symmetries. The action of an external field breaks the symmetry of - the system. We need to break the symmetries according with the direction of - the polarization of the incident light. When we run for first time: - -.. code-block:: bash - - python rt_si.py - -``yambopy`` check if the ``SAVE`` exists inside ``rt``. If not, it breaks the symmetries. We can select linear or circular -polarized light. The light polarization must be the same along all the calculations. Here we select a field along x-axis: - -.. code-block:: bash - - ypp['Efield1'] = [ 1, 0, 0] # Field in the X-direction - -The circular polarized field must be set as follows: - -.. code-block:: bash - - ypp['Efield1'] = [ 1, 0, 0] # Circular polarization - ypp['Efield2'] = [ 0, 1, 0] - -If everything is OK we have to find inside ``rt`` the folder ``SAVE`` and ``GKKP``. Now we can start the -real-time simulations. We discuss the following run levels. - -**1. Collisions.** - -.. code-block:: bash - - yambo -r -e -v c -V all - -Calculation of the collisions files. This step is mandatory to run any real-time simulation. We calculate the -matrix elements related with the electronic correlation (see -Ref. `PRB 84, 245110 (2011) `_). We have -several choices for the potential approximation (we use COHSEX in this tutorial). - -.. code-block:: bash - - run['HXC_Potential'] = 'COHSEX' # IP, HARTREE, HARTREE-FOCK, COHSEX - -The variables for the collisions are very similar to a Bethe-Salpeter (BSE) run. First, we start calculating -the static dielectric function. It follows the calculation of the Kernel components for the -electron-hole states of interest. In addition, we have several cutoffs -to be set, in a similar way than in the case of the BSE. - -.. code-block:: bash - - run['NGsBlkXs'] = [100,'mHa'] # Cut-off of the dielectric function - run['BndsRnXs' ] = [1,30] # Bands of the dielectric function - run['COLLBands'] = [2,7] # States participating in the dynamics. - run['HARRLvcs'] = [5,'Ha'] # Hartree term: Equivalent to BSENGexx in the BSE run-level - run['EXXRLvcs'] = [100,'mHa'] # Forck term: Equivalent to BSENGBlk in the BSE run-level - run['CORRLvcs'] = [100,'mHa'] # Correlation term: Not appearing in BSE. - -In general, we use the converged parameters of the BSE to set the -variables of the collisions run. For parallel runs (see section for parallel advices) a common -recipe is to parallelize only in k points. - -**2. Time-dependent with a delta pulse.** - -.. code-block:: bash - - yambo -q p - -The delta pulse real time simulation is the equivalent to the Bethe-Salpeter equation in the time domain (if we -use the COHSEX potential). We have to set the propagation variables: (i) time interval, (ii) duration of the -simulation, and (iii) integrator. We have also to set the intensity of the delta pulse. - -.. code-block:: bash - - run['GfnQP_Wv'] = [0.10,0.00,0.00] # Constant damping valence - run['GfnQP_Wc'] = [0.10,0.00,0.00] # Constant damping conduction - - run['RTstep'] = [ 100 ,'as'] # Interval - run['NETime'] = [ 300 ,'fs'] # Duration - run['Integrator'] = "RK2 RWA" # Runge-Kutta propagation - - run['Field1_kind'] = "DELTA" # Type of pulse - run['Field1_Int'] = [ 100, 'kWLm2'] # Intensity pulse - - run['IOtime'] = [ [0.050, 0.050, 0.100], 'fs' ] - -The ``IOtime`` intervals specify the time interval to write (i) carriers, (ii) green's functions and (iii) output. In general, -we can set high values to avoid frequent IO and hence slow simulations. Only in the case where we need the -data to calculate the Fourier Transform (as in the case of the delta pulse, we set this variable to lower values). The constant -dampings ``GfnQP_Wv`` and ``GfnQP_Wc`` are dephasing constants, responsible of the decaying of the polarization. They are -the finite-time equivalent to the finite broadening of the Bethe-Salpeter solver (``BDmRange``). - -A mandatory test to check if yambo_rt is running properly is to confront the BSE spectra with the obtained using yambo_rt (use the -script kbe-spectra.py). Observe how the KBE spectra is identical to the BSE spectra except for intensities bigger than ``1E5``. Beyond -this value we are not longer in the linear response regime. - -.. image:: figures/bse-kbe-intensity.png - :height: 400px - :width: 800 px - :align: center - -**3. Time-dependent with a gaussian pulse.** - -.. code-block:: bash - - yambo -q p - -The run-level is identical for that of the delta pulse. However, we have to set more variables related with the pulse kind. In order -to generate a sizable amount of carriers, the pulse should be centered at the excitonic peaks (obtained from the delta pulse spectra). -The damping parameter determines the duration of the pulse. We can also chose linear or circular polarization (see later -the section for circular polarization). Be aware of setting the duration of the simulation accordingly with the duration of the pulse. - -.. code-block:: bash - - run['Field1_kind'] = "QSSIN" - run['Field1_Damp'] = [ 50,'fs'] # Duration of the pulse - run['Field1_Freq'] = [[2.3,2.3],'eV'] # Excitation frequency - run['Field1_Int'] = [ 1, 'kWLm2'] # Intensity pulse - -In general, for any pulse create a population of carriers (electron-holes). One sign that simulation is running well is that the number -of electrons and holes is the same during all the simulation. Below we show the typical output for a simulation of a gaussian pulse, the number of -carriers increases until the intensity of the pulse becomes zero. - -.. image:: figures/qssin-pulse.png - :height: 400px - :width: 800 px - :align: center - - - -Besides the delta and gaussian pulse we can use others as the sin pulse. Below we have a brief summary of the three pulses, showing the -external field and the number of carriers. Observe than the sinusoidal pulse is active along all the simulation time, therefore we are always creating carriers. After certain time the number of electrons will exceed the charge acceptable in a simulation of linear response. The polarization follows the field. In the case of the delta pulse, we see a zero-intensity field and a constant number of carriers. Thus, the pulse is only active at the initial time and afterwards the polarization decays due to the the finite -lifetime given by ``GfnQP_Wv`` and ``GfnQP_Wc``. - -.. image:: figures/dyn-field-pulses.png - :height: 400px - :width: 800 px - :align: center - - -**4. Time-dependent with a gaussian pulse and dissipation** - -The Kadanoff-Baym equation implemented in yambo includes dissipation mechanisms such as (i) electron-phonon scattering, (ii) electron-electron -scattering and (iii) electron-photon scattering. In the following subsections we use a gaussian pulse with the parameters given above. - -**4.1 Electron-phonon interaction** - -.. code-block:: bash - - yambo -q p -s p - -In order to include electron-phonon dissipation, previously we need to create the electron-phonon matrix elements. We call the script -``gkkp_sii.py``. We can check - -.. code-block:: bash - - python gkkp_si.py - -This script runs QE to calculate the matrix elements and then ``ypp_ph`` to convert them to the ``yambo`` format. If everything is right -we find a folder call ``GKKP`` inside ``rt``. ``GKKP`` contains all the electron-phonon matrix elements in the -full Brillouin zone. The variables related to the dissipation are - -.. code-block:: bash - - run['LifeExtrapSteps'] = [ [1.0,1.0], 'fs' ] - run['BoseTemp'] = [ 0, 'K'] - run['ElPhModes'] = [ 1, 9] - run.arguments.append('LifeExtrapolation') # If commented: Lifetimes are constant - -The variable ``LifeExtrapSteps`` sets the extrapolation steps to calculate the electron-phonon lifetimes. If commented, lifetimes are assumed -constants. We can set the lattice temperature with ``BoseTemp`` and the number of modes entering in the simulation ``ElPhModes``. In order -to account of the temperature effects in a realistic ways the electron and hole damping ``GfnQP_Wv`` and ``GfnQP_Wc`` should be update for -each temperature run. In most semiconductors, they are proportional to the electronic density of states. The second element of the array -multiply the density of states by the given values. For instance, we could set: - -.. code-block:: bash - - run['GfnQP_Wv'] = [0.00,0.10,0.00] # Constant damping valence - run['GfnQP_Wc'] = [0.00,0.10,0.00] # Constant damping conduction - -Below we show the carrier dynamics simulation including the electron-phonon dissipation of electrons and holes. We have made the example for two different -temperatures. We only show the lifetimes of electrons and holes for 0 and 300 K. At each time step we show the mean value of the electron-phonon lifetime. We can observe -that increases for larger temperature (see the Electron-phonon tutorial). Moreover, when the systems tends to the final state the mean EP lifetimes reachs a constant value. - -.. image:: figures/lifetimes.png - :height: 400px - :width: 800 px - :align: center - -**4.2 Electron-electron interaction** - -.. code-block:: bash - - yambo -q p -s e - -The inclusion of the electron-electron scattering needs the calculation of the electron-electron collisions files. - -**5. Use of Double-Grid in carrier dynamics simulation** - -The convergence of the results with the k-grid is a delicate issue in carrier dynamics simulations. In order to mitigate the -simulation time we can use a double-grid. In our example we create the double-grid in three steps. - -(i) We run a non-self-consistent simulation for a larger grid (``4x4x4`` in the silicon example). We find the results in the folder **nscf-dg**. - -(ii) We break the symmetries accordingly with our polarization field using the scripts. We indicate the output folder **rt-dg**, the prefix **si** and the polarization **100**. - -.. code-block:: bash - - python break-symm.py -i nscf-dg -o rt-dg -p si -s 100 - -(iii) We have created the script `map-symm.py` to map the coarse grid in the fine grid. - -.. code-block:: bash - - python map-symm.py -i rt-dg -o rt dg-4x4x4 - -The folder **dg-4x4x4** is inside the **rt** folder. We will find a netCDF file ``ndb.Double_Grid``. In order to tell yambo to read the Double-grid we -have to indicate the folder name inside the ``-J`` option. In our example - -.. code-block:: bash - - yambo_rt -F 04_PUMP -J 'qssin,col-hxc,dg-4x4x4' - -We can activate the double-grid in the python script `rt_si.py` by selecting: - -.. code-block:: bash - - job['DG'] = (True,'dg-4x4x4') - -We can also check if yambo is reading correctly the double-grid in the report file. We have to find the lines: - -.. code-block:: bash - - [02.05] Double K-grid - ===================== - - K-points : 103 - Bands : 8 - -Electron-Phonon interaction (Si) ---------------------------------- -**by A. Molina Sánchez** - -**1. Ground State and non-self consistent calculation** - -Electron-phonon interaction calculations requires to obtain electronic states, phonon states and the -interaciton between them. An extended study can be found in the `Thesis of Elena Cannuccia -`_. - - -Go to the ``tutorial`` folder and run the ground state calculation using the ``gs_si.py`` file: - -.. code-block:: bash - - python gs_si.py - -The script will run a relaxation of the structure, read the optimized cell parameter and create a new input file that is used -to run a self-consistent (scf) cycle and a non self-consistent (nscf) cycle using the charge density calculated on the previous run. - -The self-consistent data are used to obtain the derivative of the potential. The non-self-consistent data are used, together with the -potential derivative, for deriving the electron-phonon matrix elements. - -.. image:: figures/tutorial-el-ph_1.jpg - - -The script ``elph_pw_si.py`` calculates the electron-phonon matrix elements. It follows the indications of the flowchart, using -the scf and nscf data. All the files used by QE are stored in the directory ``work``. Finally, it transform the files from -the QE format to the netCDF format used by yambo. It creates the folder ``elphon``. - - -**2. Electron-phonon calculations** - - -The second step requires the script ``elph_qp_si.py``. If the electron-phonon matrix elements have been successfully created and -stored in ``elphon/SAVE`` we are ready to calculate the electron-phonon correction of the eigenvalues at several temperatures, -or to examine the spectral function of each quasi-particle state. A detailed tutorial of the capabilities of the module electron-phonon -of yambo is also available in the `yambo electron-phonon tutorial `_. - -If we run: - -.. code-block:: bash - - python elph_qp_si.py -r - -Yambo will calculate the quasi-particle correction and the spectral functions for the top of the valence band and the -bottom of the conduction band (states 4 and 5). In order to plot the results we type: - -.. code-block:: bash - - python elph_qp_si.py -p - -The QP correction due to the electron-phonon interaction are usually much smaller than those obtained with the GW approximation. - -.. image:: figures/elph-qp-correction.png - -We can also plot the spectral function for a given state (n,k), i. e., the imaginary part of the Green's function. This is a useful check of -the validity of the QP approximation. A well-defined QP state will show a single-peak spectral function (or a clearly predominant one). A recent -application in single-layer MoS2 is available here. - -.. image:: figures/elph-sf.png - -We can play with more options by selecting the appropiate variables from the script ``elph_qp_si.py``. For instance we can: (i) select only -the Fan or Debye-Waller term, (ii) calculation on the on-mass-shell approximation, (iii) print the Eliashberg functions, etc. diff --git a/docs/source/autodoc.rst b/docs/source/autodoc.rst deleted file mode 100644 index eaee751b..00000000 --- a/docs/source/autodoc.rst +++ /dev/null @@ -1,46 +0,0 @@ -Modules -======= - -yambopy ---------- -.. automodule:: yambopy -.. autoclass:: YamboAnalyser - -io -~~~ -.. autoclass:: YamboIn -.. autoclass:: YamboOut - -dbs -~~~~~ -.. autoclass:: YamboSaveDB -.. autoclass:: YamboLatticeDB -.. autoclass:: YamboDipolesDB -.. autoclass:: YamboQPDB -.. autoclass:: YamboGreenDB -.. autoclass:: YamboElectronsDB -.. autoclass:: YamboStaticScreeningDB - -bse -~~~~ -.. autoclass:: YamboBSEAbsorptionSpectra -.. autoclass:: YamboExcitonWeight -.. autoclass:: YamboExcitonWaveFunctionXSF - -qepy ---------- -.. automodule:: qepy -.. autoclass:: PwIn -.. autoclass:: PwXML -.. autoclass:: PhIn -.. autoclass:: DynmatIn -.. autoclass:: ProjwfcIn -.. autoclass:: ProjwfcXML - -schedulerpy ------------- -.. automodule:: schedulerpy -.. autoclass:: Scheduler -.. autoclass:: Bash -.. autoclass:: Pbs -.. autoclass:: Oar diff --git a/docs/source/conf.py b/docs/source/conf.py deleted file mode 100644 index 8ee6b0dc..00000000 --- a/docs/source/conf.py +++ /dev/null @@ -1,300 +0,0 @@ -# -*- coding: utf-8 -*- -# -# yambo-py documentation build configuration file, created by -# sphinx-quickstart on Fri Jan 29 15:54:55 2016. -# -# This file is execfile()d with the current directory set to its -# containing dir. -# -# Note that not all possible configuration values are present in this -# autogenerated file. -# -# All configuration values have a default; values that are commented out -# serve to show the default. - -import sys -import os -import shlex -from mock import Mock as MagicMock - -class Mock(MagicMock): - @classmethod - def __getattr__(cls, name): - return MagicMock() - -MOCK_MODULES = ['numpy', 'scipy', 'matplotlib', 'netCDF4'] -sys.modules.update((mod_name, Mock()) for mod_name in MOCK_MODULES) - -# If extensions (or modules to document with autodoc) are in another directory, -# add these directories to sys.path here. If the directory is relative to the -# documentation root, use os.path.abspath to make it absolute, like shown here. -sys.path.insert(0,os.path.abspath('../..')) - -# -- General configuration ------------------------------------------------ - -# If your documentation needs a minimal Sphinx version, state it here. -#needs_sphinx = '1.0' - -# Add any Sphinx extension module names here, as strings. They can be -# extensions coming with Sphinx (named 'sphinx.ext.*') or your custom -# ones. -extensions = [ - 'sphinx.ext.autodoc', - 'sphinx.ext.todo', - 'sphinx.ext.coverage', - 'sphinx.ext.mathjax', - 'sphinx.ext.ifconfig', - 'sphinx.ext.viewcode', -] - -# Add any paths that contain templates here, relative to this directory. -templates_path = ['_templates'] - -# The suffix(es) of source filenames. -# You can specify multiple suffix as a list of string: -# source_suffix = ['.rst', '.md'] -source_suffix = '.rst' - -# The encoding of source files. -#source_encoding = 'utf-8-sig' - -# The master toctree document. -master_doc = 'index' - -# General information about the project. -project = u'yambo-py' -copyright = u'2016, Henrique Miranda, Alejandro Molina Sánchez' -author = u'Henrique Miranda, Alejandro Molina Sánchez' - -# The version info for the project you're documenting, acts as replacement for -# |version| and |release|, also used in various other places throughout the -# built documents. -# -# The short X.Y version. -version = '0' -# The full version, including alpha/beta/rc tags. -release = '1' - -# The language for content autogenerated by Sphinx. Refer to documentation -# for a list of supported languages. -# -# This is also used if you do content translation via gettext catalogs. -# Usually you set "language" from the command line for these cases. -language = None - -# There are two options for replacing |today|: either, you set today to some -# non-false value, then it is used: -#today = '' -# Else, today_fmt is used as the format for a strftime call. -#today_fmt = '%B %d, %Y' - -# List of patterns, relative to source directory, that match files and -# directories to ignore when looking for source files. -exclude_patterns = [] - -# The reST default role (used for this markup: `text`) to use for all -# documents. -#default_role = None - -# If true, '()' will be appended to :func: etc. cross-reference text. -#add_function_parentheses = True - -# If true, the current module name will be prepended to all description -# unit titles (such as .. function::). -#add_module_names = True - -# If true, sectionauthor and moduleauthor directives will be shown in the -# output. They are ignored by default. -#show_authors = False - -# The name of the Pygments (syntax highlighting) style to use. -pygments_style = 'sphinx' - -# A list of ignored prefixes for module index sorting. -#modindex_common_prefix = [] - -# If true, keep warnings as "system message" paragraphs in the built documents. -#keep_warnings = False - -# If true, `todo` and `todoList` produce output, else they produce nothing. -todo_include_todos = True - - -# -- Options for HTML output ---------------------------------------------- - -# The theme to use for HTML and HTML Help pages. See the documentation for -# a list of builtin themes. -html_theme = 'sphinx_rtd_theme' - -# Theme options are theme-specific and customize the look and feel of a theme -# further. For a list of options available for each theme, see the -# documentation. -#html_theme_options = {} - -# Add any paths that contain custom themes here, relative to this directory. -#html_theme_path = [] - -# The name for this set of Sphinx documents. If None, it defaults to -# " v documentation". -#html_title = None - -# A shorter title for the navigation bar. Default is the same as html_title. -#html_short_title = None - -# The name of an image file (relative to this directory) to place at the top -# of the sidebar. -#html_logo = None - -# The name of an image file (within the static path) to use as favicon of the -# docs. This file should be a Windows icon file (.ico) being 16x16 or 32x32 -# pixels large. -#html_favicon = None - -# Add any paths that contain custom static files (such as style sheets) here, -# relative to this directory. They are copied after the builtin static files, -# so a file named "default.css" will overwrite the builtin "default.css". -#html_static_path = ['_static'] - -# Add any extra paths that contain custom files (such as robots.txt or -# .htaccess) here, relative to this directory. These files are copied -# directly to the root of the documentation. -#html_extra_path = [] - -# If not '', a 'Last updated on:' timestamp is inserted at every page bottom, -# using the given strftime format. -#html_last_updated_fmt = '%b %d, %Y' - -# If true, SmartyPants will be used to convert quotes and dashes to -# typographically correct entities. -#html_use_smartypants = True - -# Custom sidebar templates, maps document names to template names. -#html_sidebars = {} - -# Additional templates that should be rendered to pages, maps page names to -# template names. -#html_additional_pages = {} - -# If false, no module index is generated. -#html_domain_indices = True - -# If false, no index is generated. -#html_use_index = True - -# If true, the index is split into individual pages for each letter. -#html_split_index = False - -# If true, links to the reST sources are added to the pages. -#html_show_sourcelink = True - -# If true, "Created using Sphinx" is shown in the HTML footer. Default is True. -#html_show_sphinx = True - -# If true, "(C) Copyright ..." is shown in the HTML footer. Default is True. -#html_show_copyright = True - -# If true, an OpenSearch description file will be output, and all pages will -# contain a tag referring to it. The value of this option must be the -# base URL from which the finished HTML is served. -#html_use_opensearch = '' - -# This is the file name suffix for HTML files (e.g. ".xhtml"). -#html_file_suffix = None - -# Language to be used for generating the HTML full-text search index. -# Sphinx supports the following languages: -# 'da', 'de', 'en', 'es', 'fi', 'fr', 'hu', 'it', 'ja' -# 'nl', 'no', 'pt', 'ro', 'ru', 'sv', 'tr' -#html_search_language = 'en' - -# A dictionary with options for the search language support, empty by default. -# Now only 'ja' uses this config value -#html_search_options = {'type': 'default'} - -# The name of a javascript file (relative to the configuration directory) that -# implements a search results scorer. If empty, the default will be used. -#html_search_scorer = 'scorer.js' - -# Output file base name for HTML help builder. -htmlhelp_basename = 'yambo-pydoc' - -# -- Options for LaTeX output --------------------------------------------- - -latex_elements = { -# The paper size ('letterpaper' or 'a4paper'). -#'papersize': 'letterpaper', - -# The font size ('10pt', '11pt' or '12pt'). -#'pointsize': '10pt', - -# Additional stuff for the LaTeX preamble. -#'preamble': '', - -# Latex figure (float) alignment -#'figure_align': 'htbp', -} - -# Grouping the document tree into LaTeX files. List of tuples -# (source start file, target name, title, -# author, documentclass [howto, manual, or own class]). -latex_documents = [ - (master_doc, 'yambo-py.tex', u'yambo-py Documentation', - u'Henrique Miranda, Alejandro Molina Sánchez', 'manual'), -] - -# The name of an image file (relative to this directory) to place at the top of -# the title page. -#latex_logo = None - -# For "manual" documents, if this is true, then toplevel headings are parts, -# not chapters. -#latex_use_parts = False - -# If true, show page references after internal links. -#latex_show_pagerefs = False - -# If true, show URL addresses after external links. -#latex_show_urls = False - -# Documents to append as an appendix to all manuals. -#latex_appendices = [] - -# If false, no module index is generated. -#latex_domain_indices = True - - -# -- Options for manual page output --------------------------------------- - -# One entry per manual page. List of tuples -# (source start file, name, description, authors, manual section). -man_pages = [ - (master_doc, 'yambo-py', u'yambo-py Documentation', - [author], 1) -] - -# If true, show URL addresses after external links. -#man_show_urls = False - - -# -- Options for Texinfo output ------------------------------------------- - -# Grouping the document tree into Texinfo files. List of tuples -# (source start file, target name, title, author, -# dir menu entry, description, category) -texinfo_documents = [ - (master_doc, 'yambo-py', u'yambo-py Documentation', - author, 'yambo-py', 'One line description of project.', - 'Miscellaneous'), -] - -# Documents to append as an appendix to all manuals. -#texinfo_appendices = [] - -# If false, no module index is generated. -#texinfo_domain_indices = True - -# How to display URL addresses: 'footnote', 'no', or 'inline'. -#texinfo_show_urls = 'footnote' - -# If true, do not generate a @detailmenu in the "Top" node's menu. -#texinfo_no_detailmenu = False diff --git a/docs/source/dbs.rst b/docs/source/dbs.rst deleted file mode 100644 index 0a432a39..00000000 --- a/docs/source/dbs.rst +++ /dev/null @@ -1,86 +0,0 @@ -The yambopy databases (DBs) are a set of classes to interact with the modules of -Yambo. The classes read the netCDF files that contain dipoles, exciton states, quasi-particles states, -dielectric function, Green's functions, etc. They are useful to access and plot -results, check intermediate results. They are located in the folder ``yambopy/dbs``. - -YamboExcitonDB -~~~~~~~~~~~~~~ - -Located in ``yambopy/dbs/excitondb.py``, -read the excitonic states database from yambo. It is useful to plot excitonic weigths on -top of the band structure or in a map of the Brillouin zone. - -There is a short example: ``tutorials/bn/plot-excitondb.py``. Previously one needs to -run a Bethe-Salpeter calculation with the option diagonalization and with the flag -``WRbsWF``. -We have defined the common path along the Brillouin zone for hexagonal lattices: - -.. code-block:: bash - path = Path([ [[ 0.0, 0.0, 0.0],'$\Gamma$'], - [[ 0.5, 0.0, 0.0],'M'], - [[1./3.,1./3., 0.0],'K'], - [[ 0.0, 0.0, 0.0],'$\Gamma$']], [int(npoints*2),int(npoints),int(sqrt(5)*npoints)] ) - -We have selected the ground state excitonic state. In order to read and plot the excitonic state we also need to charge -the information of the structure: - -.. code-block:: bash - save = YamboSaveDB.from_db_file(folder='bse_flow/t0/SAVE') - lat = YamboLatticeDB.from_db_file(filename='bse_flow/t0/SAVE/ns.db1') - yexc = YamboExcitonDB.from_db_file(lat,filename='ndb.BS_diago_Q01',folder='bse_flow/t0/run') - -In order to plot the bands without interpolation we select the function ``get_exciton_bs`` - -.. code-block:: bash - exc_bands = yexc.get_exciton_bs(save,path,states,size=1.0) - -Usually k-grids of Bethe-Salpeter calculation are not enough dense to obtain a smooth band structure. There is the option -of performing an interpolation using the function ``interpolate``. - -.. code-block:: bash - exc_bands_inter = yexc.interpolate(save,path,states,lpratio=5,f=None,size=0.5,verbose=True) - -.. figure:: figures/exciton-band-not-interpolated.png - :width: 200px - :align: center - :height: 100px - :alt: alternate text - :figclass: align-center - -.. image:: figures/exciton-band-interpolated.png - :width: 50 - -YamboQPDB -~~~~~~~~~ - -Located in ``yambopy/dbs/qpdb.py``, this class reads quasi-parcticle data files -generated by Yambo ``ndb.QP``. These files describe the quasiparticle states, -such as the quasi-particle energies, the lifetimes and the Z factors. There is an -example available in ``tutorials/bn/plot-qp``. A run of GW is needed before running -the script. - -The class ``YamboQPDB`` - -.. image:: figures/gw-scissor.png - :width: 3% - -.. image:: figures/gw-bands-not-interpolated.png - :width: 3% - -.. image:: figures/gw-bands-interpolated.png - :width: 3% - - -YamboSaveDB -~~~~~~~~~~~ - -Reads the information from the SAVE database in Yambo. The arguments are: - -.. code-block:: bash - ``save``: Path with the save folder (default:SAVE) - ``filename``: name of the filename of the ns.db1 database created with yambo (default:ns.db1) - -YamboLatticeDB -~~~~~~~~~~~~~~ - -Class to read the lattice information from the netcdf file ``ns.db1``. diff --git a/docs/source/features.rst b/docs/source/features.rst deleted file mode 100644 index 56b12d99..00000000 --- a/docs/source/features.rst +++ /dev/null @@ -1,9 +0,0 @@ -Features -========== - -- Create `yambo `_ input files with python -- Collect the output data in `.json` files for posterior analysis -- Plot the results using `matplotlib `_ -- Create `Quantum Espresso `_ (`pw.x`, `ph.x` and `dynmat.x`) input files with python -- Test suite -- Tutorials diff --git a/docs/source/figures/GW-LDA-BN-bands.png b/docs/source/figures/GW-LDA-BN-bands.png deleted file mode 100644 index 35fefaa4a6767854d4e673b7bd80f4b86dfdf331..0000000000000000000000000000000000000000 GIT binary patch literal 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zQ+qap2Eg~gOQ-Wifx6KBK*!#tdjEZ`%ilR<1B4AoUS298guL=%mn+N^&m*uR z|K`Vk4;uWNuIBzF-GQ6`)i&Z_IncMRfqCz$25Sy4Cnz028875;J^66SEdQI$(7O zl|;Z0XRU$W5C&4b3R7l4z{mj&_@zJy2Sc0$kn$V!uRY#N0RL}r&2vMXD-V76I zl%;ivQJ&z5qo9Mvw5mW{tE8=Ml&=%4lk5>z!kO2s* zgHi#q72v(g^F1a)){BP;V8@`azYH%BDes||*Td(v81egMFetx*nd53M6gIk~h Date: Fri, 22 Apr 2022 12:12:58 +0200 Subject: [PATCH 323/497] My first commit on WhyPy, a new function to write atoms --- qepy/pw.py | 42 +++++++++++++++++++++++++++++++++++++++++ qepy/units.py | 52 +++++++++++++++++++++++++++++++++++++++++++++++++++ 2 files changed, 94 insertions(+) create mode 100644 qepy/units.py diff --git a/qepy/pw.py b/qepy/pw.py index 6e7cc981..668f6e49 100644 --- a/qepy/pw.py +++ b/qepy/pw.py @@ -228,6 +228,48 @@ def set_atoms(self,atoms,coordtype="reduced"): red_atoms.append( [atype,car_red([apos],self.cell_parameters)[0]] ) self._atoms = red_atoms + + def get_atoms(self, units=None): + from .units import ang2au,au2ang + from .lattice import red_car,car_red + + atoms_arr= np.array([atom[1] for atom in self.atoms]) #atom[0] is the atomic symbol; atom[1] is the 3 coord list + units = units if units is not None else self.atomic_pos_type #self.atomic_pos_type = crystal in my case + + if units == self.atomic_pos_type: + return self.atoms + + scale_in =1.0 + if self.atomic_pos_type == "angstrom": + scale_in = ang2au + elif self.atomic_pos_type == "alat": + if self.system['celldm(1)'] == None: + scale_in=np.linalg.norm(self.cell_parameters[0]) + else: + scale_in = float(self.system['celldm(1)']) + elif self.atomic_pos_type == "crystal": + atoms_arr = red_car(atoms_arr, np.array(self.cell_parameters)) + + atoms_arr*=scale_in # transform in bohr + + scale_out=1.0 + if units == "alat": + if self.system['celldm(1)'] == None: + scale_out=1.0/np.linalg.norm(self.cell_parameters[0]) + else: + scale_out=1.0/float(self.system['celldm(1)']) + elif units == "angstrom": + scale_out=au2ang + elif units == "crystal": + atoms_arr = car_red(atoms, np.array(self.cell_parameters)) + + atoms_arr*=scale_out # transform in bohr + atoms_string="" + for atom,arr in zip(self.atoms,atoms_arr): + atoms_string+="%3s %14.10lf %14.10lf %14.10lf \n" % (atom[0], arr[0], arr[1], arr[2]) + return atoms_string + + def set_atypes(self,atypes): """" Set the atom types. diff --git a/qepy/units.py b/qepy/units.py new file mode 100644 index 00000000..3ec7b42f --- /dev/null +++ b/qepy/units.py @@ -0,0 +1,52 @@ +I = complex(0,1) + +ang2au=1.8897261 +au2ang=0.52917721 + +eVtocm1 = 8065.54429 +cm1toeV = 1.0/eVtocm1 +ha2ev = 27.211396132 +eV2ha = 1.0/ha2ev +cm12Thz = 1.0/33.35641 +autime2s= 2.418884326505e-17 +amu2kg = 1.660539040e-27 +amu2au = 1822.888486192 +thz2cm1 = 33.35641 +thz2nm = 299792.45800 +au2kelvin = 3.1577513e5 + + +default_freq_thr=0.0004556 # 0.0004556 Ha = 100 cm-1 + +atomic_mass = [None,1.00794,4.002602,6.941,9.012182,10.811,12.0107,14.0067,15.9994, +18.9984032,20.1797, 22.98976928,24.305,26.9815386,28.0855,30.973762,32.065,35.453,39.948, +39.0983,40.078,44.955912,47.867,50.9415,51.9961,54.938045,55.845,58.933195,58.6934,63.546, +65.38,69.723,72.64,74.9216,78.96,79.904,83.798,85.4678,87.62,88.90585,91.224,92.90638,95.96, +None,101.07,102.9055,106.42,107.8682,112.411,114.818,118.71,121.76,127.6,126.90447,131.293, +132.9054519,137.327,138.90547,140.116,140.90765,144.242,None,150.36,151.964,157.25, +158.92535,162.5,164.93032,167.259,168.93421,173.054,174.9668,178.49,180.94788,183.84, +186.207,190.23,192.217,195.084,196.966569,200.59,204.3833,207.2,208.9804,None,None,None, +None,None,None,232.03806,231.03588,238.02891,None,None,None,None,None,None,None,None, +None,None,None,None,None,None,None,None,None,None,None,None,None,None,None,None,None,None] + +chemical_symbols = ['X', 'H', 'He', 'Li', 'Be', + 'B', 'C', 'N', 'O', 'F', + 'Ne', 'Na', 'Mg', 'Al', 'Si', + 'P', 'S', 'Cl', 'Ar', 'K', + 'Ca', 'Sc', 'Ti', 'V', 'Cr', + 'Mn', 'Fe', 'Co', 'Ni', 'Cu', + 'Zn', 'Ga', 'Ge', 'As', 'Se', + 'Br', 'Kr', 'Rb', 'Sr', 'Y', + 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', + 'Rh', 'Pd', 'Ag', 'Cd', 'In', + 'Sn', 'Sb', 'Te', 'I', 'Xe', + 'Cs', 'Ba', 'La', 'Ce', 'Pr', + 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', + 'Tb', 'Dy', 'Ho', 'Er', 'Tm', + 'Yb', 'Lu', 'Hf', 'Ta', 'W', + 'Re', 'Os', 'Ir', 'Pt', 'Au', + 'Hg', 'Tl', 'Pb', 'Bi', 'Po', + 'At', 'Rn', 'Fr', 'Ra', 'Ac', + 'Th', 'Pa', 'U', 'Np', 'Pu', + 'Am', 'Cm', 'Bk', 'Cf', 'Es', + 'Fm', 'Md', 'No', 'Lr'] From 86d3abc36d9d8514fa5093380882fb449dcbee2e Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Fri, 22 Apr 2022 19:55:57 +0200 Subject: [PATCH 324/497] NEW FEATURE: class ExcitonDispersion (yambopy/bse) to treat Q-dependence of exciton quantities --- yambopy/__init__.py | 1 + yambopy/bse/bse_dispersion.py | 214 ++++++++++++++++++++++++++++++++++ 2 files changed, 215 insertions(+) create mode 100644 yambopy/bse/bse_dispersion.py diff --git a/yambopy/__init__.py b/yambopy/__init__.py index 2d51e306..501b2d63 100644 --- a/yambopy/__init__.py +++ b/yambopy/__init__.py @@ -70,6 +70,7 @@ class yambopyenv(): from yambopy.bse.excitonwf import * from yambopy.bse.excitonweight import * from yambopy.bse.bse_absorption import * +from yambopy.bse.bse_dispersion import * #analyse stuff from yambopy.analyse import * diff --git a/yambopy/bse/bse_dispersion.py b/yambopy/bse/bse_dispersion.py new file mode 100644 index 00000000..0a03b4ba --- /dev/null +++ b/yambopy/bse/bse_dispersion.py @@ -0,0 +1,214 @@ +import os +from glob import glob +from qepy.lattice import Path +from yambopy import * +from yambopy.units import * +from yambopy.plot.plotting import add_fig_kwargs,BZ_hexagon +from yambopy.lattice import replicate_red_kmesh, calculate_distances, get_path, car_red +from yambopy.tools.funcs import gaussian, lorentzian + +class ExcitonDispersion(): + """ + Class to obtain exciton information at all momenta + + - Dispersion plot (under development) + - Plots of exciton weights in q-space + + :: Lattice is an instance of YamboLatticeDB + :: nexcitons is the number of excitonic states - by default it is taken from the Q=1 database + + NB: so far does not support spin-polarised exciton plots (should be implemented when needed!) + NB: only supports BSEBands option in yambo bse input, not BSEEhEny + """ + + def __init__(self,lattice,nexcitons=None,folder='.'): + + if not isinstance(lattice,YamboLatticeDB): + raise ValueError('Invalid type for lattice argument. It must be YamboLatticeDB') + + files = glob(folder+'/ndb.BS_diago_Q*') + nqpoints = len(files) + + # Check + if not nqpoints==lattice.ibz_nkpoints : + raise ValueError("Incomplete list of qpoints (%d/%d)"%(nqpoints,lattice.ibz_nkpoints)) + + dbs_are_consistent, spin_is_there = self.db_check(lattice,nqpoints,folder) + if nexcitons is None: nexcitons = self.ntransitions + + # Read + car_qpoints = np.zeros((nqpoints,3)) + exc_energies = np.zeros((nqpoints,nexcitons)) + exc_eigenvectors = np.zeros((nqpoints,nexcitons,self.ntransitions),dtype=np.complex) + exc_tables = np.zeros((nqpoints,self.ntransitions,5),dtype=np.int) + for iQ in range(nqpoints): + exc_obj = YamboExcitonDB.from_db_file(lattice,filename=folder+'/ndb.BS_diago_Q%d'%(iQ+1)) + if iQ==0: car_qpoints[iQ] = np.array([0.,0.,0.]) + else: car_qpoints[iQ] = exc_obj.car_qpoint + exc_energies[iQ,:] = exc_obj.eigenvalues[:nexcitons].real + exc_eigenvectors[iQ,:] = exc_obj.eigenvectors[:nexcitons] + exc_tables[iQ,:] = exc_obj.table + + # Set up variables + self.nqpoints = nqpoints + self.nexcitons = nexcitons + self.car_qpoints = car_qpoints + self.red_qpoints = car_red(car_qpoints,lattice.lat) + self.lattice = lattice + self.exc_energies = exc_energies + self.exc_tables = exc_tables + + # Reshape eigenvectors if possible + if dbs_are_consistent and not spin_is_there: self.exc_eigenvectors = self.reshape_eigenvectors(exc_eigenvectors) + else: self.exc_eigenvectors = exc_eigenvectors + + # Necessary lattice information + self.alat = lattice.alat + self.rlat = lattice.rlat + + def db_check(self,lattice,nqpoints,folder): + """ + Check nexcitons and ntransitions in each database + """ + nexcitons_each_Q = np.zeros(nqpoints,dtype=np.int) + for iQ in range(nqpoints): + exc_obj = YamboExcitonDB.from_db_file(lattice,filename=folder+'/ndb.BS_diago_Q%d'%(iQ+1)) + nexcitons_each_Q[iQ] = exc_obj.nexcitons + if iQ==0: tbl = exc_obj.table + + is_spin_pol = len(np.unique(tbl[:,3]))>1 or len(np.unique(tbl[:,4]))>1 + is_consistent = np.all(nexcitons_each_Q==nexcitons_each_Q[0]) + if not is_consistent: + print("[WARNING] BSE Hamiltonian has different dimensions for some Q.") + print(" Taking the minimum number of transitions, be careful.") + self.ntransitions = np.min(nexcitons_each_Q) + else: + if is_spin_pol: print("[WARNING] Spin-polarised excitons, only partially supported") + self.ntransitions = nexcitons_each_Q[0] + valence_bands = np.unique(tbl[:,1]) - 1 + conduction_bands = np.unique(tbl[:,2]) - 1 + self.nkpoints = np.max(tbl[:,0]) + self.nvalence = len(valence_bands) + self.nconduction = len(conduction_bands) + + return is_consistent, is_spin_pol + + def reshape_eigenvectors(self,eigenvectors): + """ + eigenvectors in: [nqpoints, nexcitons, ntransitions] + eigenvectors out: [nqpoints, nexcitons, nkpoints, nvalence, nconduction] + + TODO: Extend to spin-polarised case + """ + nq, nexc, nk, nv, nc = self.nqpoints, self.nexcitons, self.nkpoints, self.nvalence, self.nconduction + reshaped_eigenvectors = np.zeros((nq,nexc,nk,nv,nc),dtype=np.complex) + #print(eigenvectors[2,5,2]) + for iQ in range(nq): + for i_exc in range(nexc): + reshaped_eigenvectors[iQ,i_exc,:,:,:] = eigenvectors[iQ,i_exc,:].reshape([nk,nv,nc]) + #print(reshaped_eigenvectors[2,5,0,1,0]) + + return reshaped_eigenvectors + + @add_fig_kwargs + def plot_Aweights(self,data,plt_show=False,plt_cbar=False,**kwargs): + """ + 2D scatterplot in the q-BZ of the quantity A_{iq}(iexc,ik,ic,iv). + + Any real quantity which is a function of only the q-grid may be supplied. + The indices iq,inu,ib1,ib2 are user-specified. + + - if plt_show plot is shown + - if plt_cbar colorbar is shown + - kwargs example: marker='H', s=300, cmap='viridis', etc. + + NB: So far requires a 2D system. + Can be improved to plot BZ planes at constant k_z for 3D systems. + """ + + qpts = self.car_qpoints + + # Input check + if len(data)!=len(qpts): + raise ValueError('Something wrong in data dimensions (%d data vs %d qpts)'%(len(data),len(qpts))) + + # Global plot stuff + self.fig, self.ax = plt.subplots(1, 1) + self.ax.add_patch(BZ_hexagon(self.rlat)) + + if plt_cbar: + if 'cmap' in kwargs.keys(): color_map = plt.get_cmap(kwargs['cmap']) + else: color_map = plt.get_cmap('viridis') + lim = 1.05*np.linalg.norm(self.rlat[0]) + self.ax.set_xlim(-lim,lim) + self.ax.set_ylim(-lim,lim) + + # Reproduce plot also in adjacent BZs + BZs = shifted_grids_2D(qpts,self.rlat) + for qpts_s in BZs: plot=self.ax.scatter(qpts_s[:,0],qpts_s[:,1],c=data,**kwargs) + + if plt_cbar: self.fig.colorbar(plot) + + plt.gca().set_aspect('equal') + + if plt_show: plt.show() + else: print("Plot ready.\nYou can customise adding savefig, title, labels, text, show, etc...") + + ##################################### + # Dispersion plot under development # + ##################################### + def get_dispersion(self, path): + """ + Obtain dispersion along symmetry lines. + + Similar to band plots in k-space, check YamboExcitonDB for more comments + + :: path is instance of Path class + """ + qpoints = self.red_qpoints + qpath = np.array(path.kpoints) + + rep = list(range(-1,2)) + qpoints_rep, qpoints_idx_rep = replicate_red_kmesh(qpoints,repx=rep,repy=rep,repz=rep) + exc_indexes = get_path(qpoints_rep,qpath) + exc_qpoints = np.array(qpoints_rep[exc_indexes]) + exc_indexes = qpoints_idx_rep[exc_indexes] + + # Here assuming same ordering in index expansion between k-yambopy and q-yambo... + energies = self.exc_energies[self.lattice.kpoints_indexes] + energies_path = energies[exc_indexes] + + ybs_disp = YambopyBandStructure(energies_path, exc_qpoints, kpath=path) + return ybs_disp + + def get_dispersion_interpolated(self): + """ Interpolated with SkwInterpolator + """ + + def plot_exciton_disp_ax(self,ax,path,**kwargs): + ybs_disp = self.get_dispersion(path) + print(ybs_disp.nbands) + print(ybs_disp.nkpoints) + print(ybs_disp._xlim) + print(ybs_disp.nbands) + return ybs_disp.plot_ax(ax) + + @add_fig_kwargs + def plot_exciton_disp(self,path,**kwargs): + import matplotlib.pyplot as plt + fig = plt.figure() + ax = fig.add_subplot(1,1,1) + self.plot_exciton_disp_ax(ax,path) + return fig + + def plot_dispersion(): + """ Do plot + """ + + def __str__(self): + lines = []; app = lines.append + app(" Exciton Dispersion ") + app(" Number of qpoints: %d"%self.nqpoints) + app(" Number of exciton branches read: %d"%self.nexcitons) + app(" Total number of excitons/transitions: %d"%self.ntransitions) + return "\n".join(lines) From e0bec8238de37634a7a6b402da9ed536e5554392 Mon Sep 17 00:00:00 2001 From: mikibonacci Date: Sun, 24 Apr 2022 16:09:07 +0000 Subject: [PATCH 325/497] little fixing in exciton parsing --- dist/yambopy-1-py3.6.egg | Bin 430868 -> 430867 bytes dist/yambopy-1-py3.8.egg | Bin 431204 -> 433254 bytes yambopy/dbs/excitondb.py | 4 ++-- 3 files changed, 2 insertions(+), 2 deletions(-) diff --git a/dist/yambopy-1-py3.6.egg b/dist/yambopy-1-py3.6.egg index 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zARw&254o&X6x?<{fz|n4?!e+#!f#2ZJ>v?DC3{+Q%Sqz*H!Q}V~coy*Pq?AFXPor3v zyI7r^L!1&;s6l*)s0KbDC#(PqU=1RkK4lQpDzCrahl#CznCk<~cmpbIiZ;%iLh*Ei zZq&_BnF3|{8p)bJ)Gv2IgpHP%>C>r$Vg} z816HG7`67h@)Kb=`2IZT@_fu8pY759=32m1xewU5KsBTD7m6A1>*p}d$m^K7WHB%u zegrnrlz?u5fh~>CS=r!?6QDb=UWtHe9wgIgPg6A7PSgAi7D=?P;infFcone?7vGj~IrKk^a#4zaxy_0GuL(HRNG&hv+9@ z*$s~zkRX?%Z_Gv*T@-@PXl&cG(alERwTm!&V;DZOks}O$=0V?Ch_E3)3ZD(oh(tFW SSnvSBW+1ErcFI;ogSY_V2g7~< literal 0 HcmV?d00001 diff --git a/yamboparser/yambofile.py b/yamboparser/yambofile.py index 63040260..0e5313c6 100644 --- a/yamboparser/yambofile.py +++ b/yamboparser/yambofile.py @@ -34,9 +34,10 @@ class YamboFile(object): """ _output_prefixes = ['o-'] _report_prefixes = ['r-','r.'] - _log_prefixes = ['l-','l.'] + _log_prefixes = ['l-','l.','l_'] _netcdf_prefixes = ['ns','ndb'] _netcdf_sufixes = {'QP':'gw','HF_and_locXC':'hf'} + _outputs_type = {'output_abs':'eps','output_loss':'eel','output_alpha':'alpha', 'output_jdos':'jdos'} def __init__(self,filename,folder='.'): self.filename = filename @@ -52,7 +53,7 @@ def __init__(self,filename,folder='.'): self.type = YamboFile.get_filetype(filename,folder) #if needed read the lines - if self.type in ['output_gw','log','report']: + if self.type in ['output_gw', 'log', 'report', 'output_abs', 'output_loss', 'output_alpha', 'output_jdos',]: #read lines from file with open(os.path.join(folder,filename),'r') as f: self.lines = f.readlines() @@ -75,8 +76,12 @@ def get_filetype(filename,folder): #get the line with the title title = lines[14] - if 'GW' in title: + if 'GW' in title or '.qp' in filename: type = 'output_gw' + + else: + for key, val in list(zip(YamboFile._outputs_type.keys(),YamboFile._outputs_type.values())): + if val in filename: type = key elif any(basename.startswith(prefix) for prefix in YamboFile._report_prefixes): type = 'report' @@ -96,7 +101,7 @@ def parse(self): """ if self.type == 'netcdf_gw': self.parse_netcdf_gw() elif self.type == 'netcdf_hf': self.parse_netcdf_hf() - elif self.type == 'output_gw': self.parse_output() + elif self.type in ['output_gw', 'output_abs', 'output_loss', 'output_alpha', 'output_jdos']: self.parse_output() elif self.type == 'log': self.parse_log() elif self.type == 'report' : self.parse_report() @@ -104,7 +109,7 @@ def parse_output(self): """ Parse an output file from yambo, """ #get the tags of the columns - if self.type == "output_absorption": + if self.type in YamboFile._outputs_type.keys(): #== "output_absorption": tags = [tag.strip() for tag in re.findall('([ `0-9a-zA-Z\-\/]+)\[[0-9]\]',''.join(self.lines))] if self.type == "output_gw": tags = [line.replace('(meV)','').replace('Sc(Eo)','Sc|Eo') for line in self.lines if all(tag in line for tag in ['K-point','Band','Eo'])][0] From a33477a2a9f575a308bfd183c090fcf5db84310a Mon Sep 17 00:00:00 2001 From: Miki Bonacci Date: Thu, 25 Mar 2021 10:36:31 +0100 Subject: [PATCH 233/497] little modifications in inputfile --- yambopy/io/inputfile.py | 11 ++++++++--- 1 file changed, 8 insertions(+), 3 deletions(-) diff --git a/yambopy/io/inputfile.py b/yambopy/io/inputfile.py index 82ef8a12..3142a337 100644 --- a/yambopy/io/inputfile.py +++ b/yambopy/io/inputfile.py @@ -138,8 +138,12 @@ def from_dictionary(cls,yamboin_dict): def set_fromdict(self,yamboin_dict): """Write a python script to generate this input""" #monkey patch the input file - for var,value in yamboin_dict.items(): - self[var] = value + if 'arguments' in yamboin_dict.keys() and 'variables' in yamboin_dict.keys(): + for var,value in yamboin_dict.items(): + setattr(self,var,value) + else: + for var,value in yamboin_dict.items(): + self[var] = value def set_fromargs(self,yamboin_args): """Write a python script to generate this input""" @@ -335,11 +339,12 @@ def copy(self): import copy return copy.deepcopy(self) - def write(self,filename='yambo.in'): + def write(self,filename='yambo.in', prefix=''): """ Write a yambo input file """ with open(filename,"w") as f: + f.write(prefix) f.write(str(self)) def set_q(self,q): From 08ac21b0f41da488c21442915eaa6f257df6ed2c Mon Sep 17 00:00:00 2001 From: Miki Bonacci Date: Sat, 27 Mar 2021 12:55:16 +0100 Subject: [PATCH 234/497] sometimes o-qp gives error in YamboFile --- dist/yambopy-1-py3.8.egg | Bin 430906 -> 431149 bytes yamboparser/yambofile.py | 2 +- yamboparser/yambofolder.py | 9 ++++++--- 3 files changed, 7 insertions(+), 4 deletions(-) diff --git a/dist/yambopy-1-py3.8.egg b/dist/yambopy-1-py3.8.egg index 764313bd4b02939fa716e702d3dc89a3c3a40561..4c6311d129dd27b36fdcada8adafe4fab3ae50c6 100644 GIT binary patch delta 28017 zcmYIvV{|4>*Yy?KoY=N)XJXs-#K|OAY}@w4wr$&<*iPoVpP9A3_eZU>*FLDK?*7qr zdUtyXPE{EWf}$)KI643TfCktqc-JBDf`I*J8)QK;LH`F5e}nPAL0MfKR*X3{>QWokbyX0{zdG(ATIcSQKcq`{NJ#aPc4uj zq`zE{6$p^wFM>=1$@}LmPY03vJ3-59Hc0c|Ia}(BK>A?+#<|sir2flA?g5eK`pX$T zgFwLjMOL7o_W$D6;X#F={&EE9pcP<$(F7Lg%-`*`WaEPtK>y`LC_wLF5mgktmCJLX zDsK<~fKtX(QD#tLpnImoo%VEhe(gMinPx~qgaBRpA)|5RwxDz;JjGD 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zsOp1RlrdBXq1*fm8pTYYKM~I1>=saUgf7$qs(}ED7Eo0L;IM?MJ*X`IO6D!0iUFmukTw&s4l`x$LVje^-d3LIIi>GWUZVZTsL+) zL)jm~9=ZGttLXaIccm*d`$4DR{x_2%_rICk{0r1Q9wd#G9#FRjHkH?3Pp`e8CWuVd zy`aX3bfvtZaSxpD94FJ~wCZzm)}{&Mm|{x<102=40DPb%WF&PdQjlGu^j66u$r9cm{;G79iFg!aJ zN&@7DH^xF`KogVj-?7l=NGK~1xWUSOCr%@wIPj}g2oCzcX@3a%0FRG@(o_9Y*b(88 zkMq4I@&3*EFXMjw5M;atfxE0jNZ^NYP#Q$~VYkd9FCPH_1bhI%{m=irJ_M1$x#FSH z2!~E+wTl$@HA>%q%l+43+xcIIwee6I1ouW1tx5HMN6_#2|LrQ%)n6`F0#qD02v<&k zN+J2*K;RQM5F&V00+bo)D-;T6M~2eCZxf)1X?!?(B9s)VodOESrG#?)@8139tzfah z1OP(rAKm_U?;9xLYl+Y&@ccw5C89#Lk0Ia2$N>OZF#tg5f9m_E8&>euM5r}VtRfV? zrU)g0i@4pl6-^2H|F^Xt9-jo21ZKb|lkT&if-*GUE@`rmSLPODbD?wclZ-!!)W@Qc(R_>?J73Pd?G zlc!a`?y30qd-31OE#XEff6rTP%KgbI)_yRZOMxPOp`@kW3(fQ&go3G1I%tjo^gh`C E15+rsqW}N^ diff --git a/yambopy/io/inputfile.py b/yambopy/io/inputfile.py index 3142a337..a60027aa 100644 --- a/yambopy/io/inputfile.py +++ b/yambopy/io/inputfile.py @@ -374,6 +374,9 @@ def __str__(self): s += "\n".join(self.arguments)+'\n' for key,value in list(self.variables.items()): + if key == 'DrudeWXd': + s+= 'DrudeWXd= '+value+"\n" + continue if isstring(value): s+= "%s = %10s\n"%(key,"'%s'"%value) continue From 2a8083c9d6140317bc5d487f487a411ac832ede9 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Tue, 30 Mar 2021 12:26:26 +0200 Subject: [PATCH 236/497] Fixed broken mergeqp script for yambo versions >=4.5; it is compatible with older databases --- command_line/recipes.py | 302 +++++++++++++++++++++++++++------------- scripts/yambopy | 4 +- 2 files changed, 209 insertions(+), 97 deletions(-) diff --git a/command_line/recipes.py b/command_line/recipes.py index 3672e2ce..127711e0 100644 --- a/command_line/recipes.py +++ b/command_line/recipes.py @@ -217,108 +217,123 @@ def analyse_bse(folder,var,numbexc,intexc,degenexc,maxexc,text,draw,verbose=Fals # # by Fulvio Paleari & Henrique Miranda # -def merge_qp(output,files,verbose=False): +def merge_qp(output,files): """ Merge the quasiparticle databases produced by yambo """ #read all the files and display main info in each of them - print("=========input=========") filenames = [ f.name for f in files] datasets = [ Dataset(filename) for filename in filenames] - QP_table, QP_kpts, QP_E_E0_Z = [], [], [] - for d,filename in zip(datasets,filenames): - _, nkpoints, nqps, _, nstrings = list(map(int,d['PARS'][:])) - print("filename: ", filename) - if verbose: - print("description:") - for i in range(1,nstrings+1): - print(''.join(d['DESC_strings_%05d'%i][0])) - else: - print("description:", ''.join(d['DESC_strings_%05d'%(nstrings)][0])) - print() - QP_table.append( d['QP_table'][:].T ) - QP_kpts.append( d['QP_kpts'][:].T ) - QP_E_E0_Z.append( d['QP_E_Eo_Z'][:] ) - - # create the QP_table - QP_table_save = np.vstack(QP_table) - - # create the kpoints table - #create a list with the bigger size of QP_table - nkpoints = int(max(QP_table_save[:,2])) - QP_kpts_save = np.zeros([nkpoints,3]) - #iterate over the QP's and store the corresponding kpoint - for qp_file,kpts in zip(QP_table,QP_kpts): - #iterate over the kpoints and save the coordinates on the list - for qp in qp_file: - n1,n2,nk = list(map(int,qp)) - QP_kpts_save[nk-1] = kpts[nk-1] - - # create the QPs energies table - QP_E_E0_Z_save = np.concatenate(QP_E_E0_Z,axis=1) - - #create reference file from one of the files - netcdf_format = datasets[0].data_model - fin = datasets[0] - fout = Dataset(output,'w',format=netcdf_format) - - variables_update = ['QP_table', 'QP_kpts', 'QP_E_Eo_Z'] - variables_save = [QP_table_save.T, QP_kpts_save.T, QP_E_E0_Z_save] - variables_dict = dict(list(zip(variables_update,variables_save))) - PARS_save = fin['PARS'][:] - PARS_save[1:3] = nkpoints,len(QP_table_save) + #call compatibility version if old dataset detected + try: + qp_test = datasets[0]['QP_E'] + except IndexError: + print("Old version of database detected. Switching to compatibility mode.") + try: qp_test = datasets[0]['QP_E_Eo_Z'] + except IndexError: raise IndexError('Problem with the databases') + finally: merge_qp_compatibility(output,files,verbosity=False) + finally: + + print("=========input=========") + QP_table, QP_kpts, QP_E, QP_E0, QP_Z = [], [], [], [], [] + for d,filename in zip(datasets,filenames): + PARS = list(map(int,d['PARS'][:])) + nkpoints, nqps, nstrings = PARS[1],PARS[2],PARS[-1] + #_, nkpoints, nqps, _, nstrings = list(map(int,d['PARS'][:])) + print("filename: ", filename) + QP_table.append( d['QP_table'][:].T ) + QP_kpts.append( d['QP_kpts'][:].T ) + QP_E.append( d['QP_E'][:] ) + QP_E0.append( d['QP_Eo'][:] ) + QP_Z.append( d['QP_Z'][:] ) + + # create the QP_table + QP_table_save = np.vstack(QP_table) + + # create the kpoints table + #create a list with the bigger size of QP_table + nkpoints = int(max(QP_table_save[:,2])) + QP_kpts_save = np.zeros([nkpoints,3]) + #iterate over the QP's and store the corresponding kpoint + for qp_file,kpts in zip(QP_table,QP_kpts): + #iterate over the kpoints and save the coordinates on the list + for qp in qp_file: + n1,n2,nk = list(map(int,qp)) + QP_kpts_save[nk-1] = kpts[nk-1] + + # create the QPs energies table + QP_E_save = np.concatenate(QP_E,axis=0) + QP_E0_save = np.concatenate(QP_E0) + QP_Z_save = np.concatenate(QP_Z,axis=0) + + #create reference file from one of the files + netcdf_format = datasets[0].data_model + fin = datasets[0] + fout = Dataset(output,'w',format=netcdf_format) + + variables_update = ['QP_table', 'QP_kpts', 'QP_E', 'QP_Eo', 'QP_Z'] + variables_save = [QP_table_save.T, QP_kpts_save.T, QP_E_save, QP_E0_save, QP_Z_save] + variables_dict = dict(list(zip(variables_update,variables_save))) + PARS_save = fin['PARS'][:] + PARS_save[1:3] = nkpoints,len(QP_table_save) + + #create the description string + kmin,kmax = np.amin(QP_table_save[:,2]),np.amax(QP_table_save[:,2]) + bmin,bmax = np.amin(QP_table_save[:,1]),np.amax(QP_table_save[:,1]) + description = "QP @ K %03d - %03d : b %03d - %03d"%(kmin,kmax,bmin,bmax) + description_save = np.array([i for i in " %s"%description]) + QP_k_range, QP_b_range = [kmin,kmax], [bmin,bmax] + + + #output data + print("========output=========") + print("filename: ", output) + print("description: ", description) + + #copy dimensions + for dname, the_dim in list(fin.dimensions.items()): + fout.createDimension(dname, len(the_dim) if not the_dim.isunlimited() else None) + + #get dimensions + def dimensions(array): + return tuple([ 'D_%010d'%d for d in array.shape ]) + + #create missing dimensions + for v in variables_save: + for dname,d in zip( dimensions(v),v.shape ): + if dname not in list(fout.dimensions.keys()): + fout.createDimension(dname, d) + + #copy variables + for v_name, varin in list(fin.variables.items()): + if v_name in variables_update: + #get the variable + merged = variables_dict[v_name] + # create the variable + outVar = fout.createVariable(v_name, varin.datatype, dimensions(merged)) + # Copy variable attributes + outVar.setncatts({k: varin.getncattr(k) for k in varin.ncattrs()}) + #save outvar + outVar[:] = merged - #create the description string - kmin,kmax = np.amin(QP_table_save[:,2]),np.amax(QP_table_save[:,2]) - bmin,bmax = np.amin(QP_table_save[:,1]),np.amax(QP_table_save[:,1]) - description = "QP @ K %03d - %03d : b %03d - %03d"%(kmin,kmax,bmin,bmax) - description_save = np.array([i for i in " %s"%description]) - - #output data - print("========output=========") - print("filename: ", output) - print("description: ", description) - - #copy dimensions - for dname, the_dim in list(fin.dimensions.items()): - fout.createDimension(dname, len(the_dim) if not the_dim.isunlimited() else None) - - #get dimensions - def dimensions(array): - return tuple([ 'D_%010d'%d for d in array.shape ]) - - #create missing dimensions - for v in variables_save: - for dname,d in zip( dimensions(v),v.shape ): - if dname not in list(fout.dimensions.keys()): - fout.createDimension(dname, d) - - #copy variables - for v_name, varin in list(fin.variables.items()): - if v_name in variables_update: - #get the variable - merged = variables_dict[v_name] - # create the variable - outVar = fout.createVariable(v_name, varin.datatype, dimensions(merged)) - # Copy variable attributes - outVar.setncatts({k: varin.getncattr(k) for k in varin.ncattrs()}) - #save outvar - outVar[:] = merged - - else: - # create the variable - outVar = fout.createVariable(v_name, varin.datatype, varin.dimensions) - # Copy variable attributes - outVar.setncatts({k: varin.getncattr(k) for k in varin.ncattrs()}) - if v_name=='PARS': - outVar[:] = PARS_save[:] - elif v_name=='DESC_strings_%05d'%(nstrings): - outVar[:] = varin[:] - outVar[:,:len(description_save)] = description_save.T else: - outVar[:] = varin[:] - - fout.close() + # create the variable + outVar = fout.createVariable(v_name, varin.datatype, varin.dimensions) + # Copy variable attributes + outVar.setncatts({k: varin.getncattr(k) for k in varin.ncattrs()}) + if v_name=='PARS': + outVar[:] = PARS_save[:] + elif v_name=='DESC_strings_%05d'%(nstrings): + outVar[:] = varin[:] + outVar[:,:len(description_save)] = description_save.T + elif v_name=='QP_QP_@_state_1_K_range': + outVar[:]=QP_k_range + elif v_name=='QP_QP_@_state_1_b_range': + outVar[:]=QP_b_range + else: + outVar[:] = varin[:] + + fout.close() # @@ -570,6 +585,105 @@ def get_var(dictionary,variables): figure_filename = os.path.splitext(filename)[0] plt.savefig('%s.png'%figure_filename) +def merge_qp_compatibility(output,files,verbose=False): + """ + Merge the quasiparticle databases produced by yambo if they are in the old format + """ + #read all the files and display main info in each of them + print("=========input=========") + filenames = [ f.name for f in files] + datasets = [ Dataset(filename) for filename in filenames] + QP_table, QP_kpts, QP_E_E0_Z = [], [], [] + for d,filename in zip(datasets,filenames): + _, nkpoints, nqps, _, nstrings = list(map(int,d['PARS'][:])) + print("filename: ", filename) + if verbose: + print("description:") + for i in range(1,nstrings+1): + print(''.join(d['DESC_strings_%05d'%i][0])) + else: + print("description:", ''.join(d['DESC_strings_%05d'%(nstrings)][0])) + print() + QP_table.append( d['QP_table'][:].T ) + QP_kpts.append( d['QP_kpts'][:].T ) + QP_E_E0_Z.append( d['QP_E_Eo_Z'][:] ) + + # create the QP_table + QP_table_save = np.vstack(QP_table) + + # create the kpoints table + #create a list with the bigger size of QP_table + nkpoints = int(max(QP_table_save[:,2])) + QP_kpts_save = np.zeros([nkpoints,3]) + #iterate over the QP's and store the corresponding kpoint + for qp_file,kpts in zip(QP_table,QP_kpts): + #iterate over the kpoints and save the coordinates on the list + for qp in qp_file: + n1,n2,nk = list(map(int,qp)) + QP_kpts_save[nk-1] = kpts[nk-1] + + # create the QPs energies table + QP_E_E0_Z_save = np.concatenate(QP_E_E0_Z,axis=1) + + #create reference file from one of the files + netcdf_format = datasets[0].data_model + fin = datasets[0] + fout = Dataset(output,'w',format=netcdf_format) + + variables_update = ['QP_table', 'QP_kpts', 'QP_E_Eo_Z'] + variables_save = [QP_table_save.T, QP_kpts_save.T, QP_E_E0_Z_save] + variables_dict = dict(list(zip(variables_update,variables_save))) + PARS_save = fin['PARS'][:] + PARS_save[1:3] = nkpoints,len(QP_table_save) + + #create the description string + kmin,kmax = np.amin(QP_table_save[:,2]),np.amax(QP_table_save[:,2]) + bmin,bmax = np.amin(QP_table_save[:,1]),np.amax(QP_table_save[:,1]) + description = "QP @ K %03d - %03d : b %03d - %03d"%(kmin,kmax,bmin,bmax) + description_save = np.array([i for i in " %s"%description]) + + #output data + print("========output=========") + print("filename: ", output) + print("description: ", description) + + #copy dimensions + for dname, the_dim in list(fin.dimensions.items()): + fout.createDimension(dname, len(the_dim) if not the_dim.isunlimited() else None) + + #get dimensions + def dimensions(array): + return tuple([ 'D_%010d'%d for d in array.shape ]) + #create missing dimensions + for v in variables_save: + for dname,d in zip( dimensions(v),v.shape ): + if dname not in list(fout.dimensions.keys()): + fout.createDimension(dname, d) + #copy variables + for v_name, varin in list(fin.variables.items()): + if v_name in variables_update: + #get the variable + merged = variables_dict[v_name] + # create the variable + outVar = fout.createVariable(v_name, varin.datatype, dimensions(merged)) + # Copy variable attributes + outVar.setncatts({k: varin.getncattr(k) for k in varin.ncattrs()}) + #save outvar + outVar[:] = merged + + else: + # create the variable + outVar = fout.createVariable(v_name, varin.datatype, varin.dimensions) + # Copy variable attributes + outVar.setncatts({k: varin.getncattr(k) for k in varin.ncattrs()}) + if v_name=='PARS': + outVar[:] = PARS_save[:] + elif v_name=='DESC_strings_%05d'%(nstrings): + outVar[:] = varin[:] + outVar[:,:len(description_save)] = description_save.T + else: + outVar[:] = varin[:] + fout.close() \ No newline at end of file diff --git a/scripts/yambopy b/scripts/yambopy index d19b2749..59941ed1 100755 --- a/scripts/yambopy +++ b/scripts/yambopy @@ -295,15 +295,13 @@ class MergeQPCmd(Cmd): parser = argparse.ArgumentParser(description='Join different NetCDF quasi-particle databases') parser.add_argument('files', nargs='+', type=argparse.FileType('r')) parser.add_argument('-o','--output', help='Output filename', default='ndb_out.QP') - parser.add_argument('-v','--verbose', action="store_true", help='Verbose mode') args = parser.parse_args(args) output = args.output files = args.files - verbose = args.verbose #call merge_qp from recipes.py - merge_qp(output,files,verbose) + recipes.merge_qp(output,files) def info(self): """ From 8ede8997c8f78f9d84c3c92682b2854021e01432 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Tue, 30 Mar 2021 12:31:00 +0200 Subject: [PATCH 237/497] Patched broken mergeqp script --- scripts/yambopy | 4 +- yambopy/recipes.py | 302 +++++++++++++++++++++++++++++++-------------- 2 files changed, 209 insertions(+), 97 deletions(-) diff --git a/scripts/yambopy b/scripts/yambopy index 2c3f5c9d..e1308d91 100755 --- a/scripts/yambopy +++ b/scripts/yambopy @@ -293,15 +293,13 @@ class MergeQPCmd(Cmd): parser = argparse.ArgumentParser(description='Join different NetCDF quasi-particle databases') parser.add_argument('files', nargs='+', type=argparse.FileType('r')) parser.add_argument('-o','--output', help='Output filename', default='ndb_out.QP') - parser.add_argument('-v','--verbose', action="store_true", help='Verbose mode') args = parser.parse_args(args) output = args.output files = args.files - verbose = args.verbose #call merge_qp from recipes.py - merge_qp(output,files,verbose) + merge_qp(output,files) def info(self): """ diff --git a/yambopy/recipes.py b/yambopy/recipes.py index 3672e2ce..127711e0 100644 --- a/yambopy/recipes.py +++ b/yambopy/recipes.py @@ -217,108 +217,123 @@ def analyse_bse(folder,var,numbexc,intexc,degenexc,maxexc,text,draw,verbose=Fals # # by Fulvio Paleari & Henrique Miranda # -def merge_qp(output,files,verbose=False): +def merge_qp(output,files): """ Merge the quasiparticle databases produced by yambo """ #read all the files and display main info in each of them - print("=========input=========") filenames = [ f.name for f in files] datasets = [ Dataset(filename) for filename in filenames] - QP_table, QP_kpts, QP_E_E0_Z = [], [], [] - for d,filename in zip(datasets,filenames): - _, nkpoints, nqps, _, nstrings = list(map(int,d['PARS'][:])) - print("filename: ", filename) - if verbose: - print("description:") - for i in range(1,nstrings+1): - print(''.join(d['DESC_strings_%05d'%i][0])) - else: - print("description:", ''.join(d['DESC_strings_%05d'%(nstrings)][0])) - print() - QP_table.append( d['QP_table'][:].T ) - QP_kpts.append( d['QP_kpts'][:].T ) - QP_E_E0_Z.append( d['QP_E_Eo_Z'][:] ) - - # create the QP_table - QP_table_save = np.vstack(QP_table) - - # create the kpoints table - #create a list with the bigger size of QP_table - nkpoints = int(max(QP_table_save[:,2])) - QP_kpts_save = np.zeros([nkpoints,3]) - #iterate over the QP's and store the corresponding kpoint - for qp_file,kpts in zip(QP_table,QP_kpts): - #iterate over the kpoints and save the coordinates on the list - for qp in qp_file: - n1,n2,nk = list(map(int,qp)) - QP_kpts_save[nk-1] = kpts[nk-1] - - # create the QPs energies table - QP_E_E0_Z_save = np.concatenate(QP_E_E0_Z,axis=1) - - #create reference file from one of the files - netcdf_format = datasets[0].data_model - fin = datasets[0] - fout = Dataset(output,'w',format=netcdf_format) - - variables_update = ['QP_table', 'QP_kpts', 'QP_E_Eo_Z'] - variables_save = [QP_table_save.T, QP_kpts_save.T, QP_E_E0_Z_save] - variables_dict = dict(list(zip(variables_update,variables_save))) - PARS_save = fin['PARS'][:] - PARS_save[1:3] = nkpoints,len(QP_table_save) + #call compatibility version if old dataset detected + try: + qp_test = datasets[0]['QP_E'] + except IndexError: + print("Old version of database detected. Switching to compatibility mode.") + try: qp_test = datasets[0]['QP_E_Eo_Z'] + except IndexError: raise IndexError('Problem with the databases') + finally: merge_qp_compatibility(output,files,verbosity=False) + finally: + + print("=========input=========") + QP_table, QP_kpts, QP_E, QP_E0, QP_Z = [], [], [], [], [] + for d,filename in zip(datasets,filenames): + PARS = list(map(int,d['PARS'][:])) + nkpoints, nqps, nstrings = PARS[1],PARS[2],PARS[-1] + #_, nkpoints, nqps, _, nstrings = list(map(int,d['PARS'][:])) + print("filename: ", filename) + QP_table.append( d['QP_table'][:].T ) + QP_kpts.append( d['QP_kpts'][:].T ) + QP_E.append( d['QP_E'][:] ) + QP_E0.append( d['QP_Eo'][:] ) + QP_Z.append( d['QP_Z'][:] ) + + # create the QP_table + QP_table_save = np.vstack(QP_table) + + # create the kpoints table + #create a list with the bigger size of QP_table + nkpoints = int(max(QP_table_save[:,2])) + QP_kpts_save = np.zeros([nkpoints,3]) + #iterate over the QP's and store the corresponding kpoint + for qp_file,kpts in zip(QP_table,QP_kpts): + #iterate over the kpoints and save the coordinates on the list + for qp in qp_file: + n1,n2,nk = list(map(int,qp)) + QP_kpts_save[nk-1] = kpts[nk-1] + + # create the QPs energies table + QP_E_save = np.concatenate(QP_E,axis=0) + QP_E0_save = np.concatenate(QP_E0) + QP_Z_save = np.concatenate(QP_Z,axis=0) + + #create reference file from one of the files + netcdf_format = datasets[0].data_model + fin = datasets[0] + fout = Dataset(output,'w',format=netcdf_format) + + variables_update = ['QP_table', 'QP_kpts', 'QP_E', 'QP_Eo', 'QP_Z'] + variables_save = [QP_table_save.T, QP_kpts_save.T, QP_E_save, QP_E0_save, QP_Z_save] + variables_dict = dict(list(zip(variables_update,variables_save))) + PARS_save = fin['PARS'][:] + PARS_save[1:3] = nkpoints,len(QP_table_save) + + #create the description string + kmin,kmax = np.amin(QP_table_save[:,2]),np.amax(QP_table_save[:,2]) + bmin,bmax = np.amin(QP_table_save[:,1]),np.amax(QP_table_save[:,1]) + description = "QP @ K %03d - %03d : b %03d - %03d"%(kmin,kmax,bmin,bmax) + description_save = np.array([i for i in " %s"%description]) + QP_k_range, QP_b_range = [kmin,kmax], [bmin,bmax] + + + #output data + print("========output=========") + print("filename: ", output) + print("description: ", description) + + #copy dimensions + for dname, the_dim in list(fin.dimensions.items()): + fout.createDimension(dname, len(the_dim) if not the_dim.isunlimited() else None) + + #get dimensions + def dimensions(array): + return tuple([ 'D_%010d'%d for d in array.shape ]) + + #create missing dimensions + for v in variables_save: + for dname,d in zip( dimensions(v),v.shape ): + if dname not in list(fout.dimensions.keys()): + fout.createDimension(dname, d) + + #copy variables + for v_name, varin in list(fin.variables.items()): + if v_name in variables_update: + #get the variable + merged = variables_dict[v_name] + # create the variable + outVar = fout.createVariable(v_name, varin.datatype, dimensions(merged)) + # Copy variable attributes + outVar.setncatts({k: varin.getncattr(k) for k in varin.ncattrs()}) + #save outvar + outVar[:] = merged - #create the description string - kmin,kmax = np.amin(QP_table_save[:,2]),np.amax(QP_table_save[:,2]) - bmin,bmax = np.amin(QP_table_save[:,1]),np.amax(QP_table_save[:,1]) - description = "QP @ K %03d - %03d : b %03d - %03d"%(kmin,kmax,bmin,bmax) - description_save = np.array([i for i in " %s"%description]) - - #output data - print("========output=========") - print("filename: ", output) - print("description: ", description) - - #copy dimensions - for dname, the_dim in list(fin.dimensions.items()): - fout.createDimension(dname, len(the_dim) if not the_dim.isunlimited() else None) - - #get dimensions - def dimensions(array): - return tuple([ 'D_%010d'%d for d in array.shape ]) - - #create missing dimensions - for v in variables_save: - for dname,d in zip( dimensions(v),v.shape ): - if dname not in list(fout.dimensions.keys()): - fout.createDimension(dname, d) - - #copy variables - for v_name, varin in list(fin.variables.items()): - if v_name in variables_update: - #get the variable - merged = variables_dict[v_name] - # create the variable - outVar = fout.createVariable(v_name, varin.datatype, dimensions(merged)) - # Copy variable attributes - outVar.setncatts({k: varin.getncattr(k) for k in varin.ncattrs()}) - #save outvar - outVar[:] = merged - - else: - # create the variable - outVar = fout.createVariable(v_name, varin.datatype, varin.dimensions) - # Copy variable attributes - outVar.setncatts({k: varin.getncattr(k) for k in varin.ncattrs()}) - if v_name=='PARS': - outVar[:] = PARS_save[:] - elif v_name=='DESC_strings_%05d'%(nstrings): - outVar[:] = varin[:] - outVar[:,:len(description_save)] = description_save.T else: - outVar[:] = varin[:] - - fout.close() + # create the variable + outVar = fout.createVariable(v_name, varin.datatype, varin.dimensions) + # Copy variable attributes + outVar.setncatts({k: varin.getncattr(k) for k in varin.ncattrs()}) + if v_name=='PARS': + outVar[:] = PARS_save[:] + elif v_name=='DESC_strings_%05d'%(nstrings): + outVar[:] = varin[:] + outVar[:,:len(description_save)] = description_save.T + elif v_name=='QP_QP_@_state_1_K_range': + outVar[:]=QP_k_range + elif v_name=='QP_QP_@_state_1_b_range': + outVar[:]=QP_b_range + else: + outVar[:] = varin[:] + + fout.close() # @@ -570,6 +585,105 @@ def get_var(dictionary,variables): figure_filename = os.path.splitext(filename)[0] plt.savefig('%s.png'%figure_filename) +def merge_qp_compatibility(output,files,verbose=False): + """ + Merge the quasiparticle databases produced by yambo if they are in the old format + """ + #read all the files and display main info in each of them + print("=========input=========") + filenames = [ f.name for f in files] + datasets = [ Dataset(filename) for filename in filenames] + QP_table, QP_kpts, QP_E_E0_Z = [], [], [] + for d,filename in zip(datasets,filenames): + _, nkpoints, nqps, _, nstrings = list(map(int,d['PARS'][:])) + print("filename: ", filename) + if verbose: + print("description:") + for i in range(1,nstrings+1): + print(''.join(d['DESC_strings_%05d'%i][0])) + else: + print("description:", ''.join(d['DESC_strings_%05d'%(nstrings)][0])) + print() + QP_table.append( d['QP_table'][:].T ) + QP_kpts.append( d['QP_kpts'][:].T ) + QP_E_E0_Z.append( d['QP_E_Eo_Z'][:] ) + + # create the QP_table + QP_table_save = np.vstack(QP_table) + + # create the kpoints table + #create a list with the bigger size of QP_table + nkpoints = int(max(QP_table_save[:,2])) + QP_kpts_save = np.zeros([nkpoints,3]) + #iterate over the QP's and store the corresponding kpoint + for qp_file,kpts in zip(QP_table,QP_kpts): + #iterate over the kpoints and save the coordinates on the list + for qp in qp_file: + n1,n2,nk = list(map(int,qp)) + QP_kpts_save[nk-1] = kpts[nk-1] + + # create the QPs energies table + QP_E_E0_Z_save = np.concatenate(QP_E_E0_Z,axis=1) + + #create reference file from one of the files + netcdf_format = datasets[0].data_model + fin = datasets[0] + fout = Dataset(output,'w',format=netcdf_format) + + variables_update = ['QP_table', 'QP_kpts', 'QP_E_Eo_Z'] + variables_save = [QP_table_save.T, QP_kpts_save.T, QP_E_E0_Z_save] + variables_dict = dict(list(zip(variables_update,variables_save))) + PARS_save = fin['PARS'][:] + PARS_save[1:3] = nkpoints,len(QP_table_save) + + #create the description string + kmin,kmax = np.amin(QP_table_save[:,2]),np.amax(QP_table_save[:,2]) + bmin,bmax = np.amin(QP_table_save[:,1]),np.amax(QP_table_save[:,1]) + description = "QP @ K %03d - %03d : b %03d - %03d"%(kmin,kmax,bmin,bmax) + description_save = np.array([i for i in " %s"%description]) + + #output data + print("========output=========") + print("filename: ", output) + print("description: ", description) + + #copy dimensions + for dname, the_dim in list(fin.dimensions.items()): + fout.createDimension(dname, len(the_dim) if not the_dim.isunlimited() else None) + + #get dimensions + def dimensions(array): + return tuple([ 'D_%010d'%d for d in array.shape ]) + #create missing dimensions + for v in variables_save: + for dname,d in zip( dimensions(v),v.shape ): + if dname not in list(fout.dimensions.keys()): + fout.createDimension(dname, d) + #copy variables + for v_name, varin in list(fin.variables.items()): + if v_name in variables_update: + #get the variable + merged = variables_dict[v_name] + # create the variable + outVar = fout.createVariable(v_name, varin.datatype, dimensions(merged)) + # Copy variable attributes + outVar.setncatts({k: varin.getncattr(k) for k in varin.ncattrs()}) + #save outvar + outVar[:] = merged + + else: + # create the variable + outVar = fout.createVariable(v_name, varin.datatype, varin.dimensions) + # Copy variable attributes + outVar.setncatts({k: varin.getncattr(k) for k in varin.ncattrs()}) + if v_name=='PARS': + outVar[:] = PARS_save[:] + elif v_name=='DESC_strings_%05d'%(nstrings): + outVar[:] = varin[:] + 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zTRtyusPQucudD}?3s^?f9t`8;Sh@c)9K%v`p8!8x1CtXvAj_`;30^`*ISFkb$6pUS zfaO6=a{7F~-@I-r7~Y>Y|37-v=|l8>vsudQx?nFSjz+-2>7zY&=#rzQFIA&b+D(_d%!%{Wp$&G_>jP*}hDnWs;^(f|JqVUkE7x=GNj zX{d&PA`yKHJ;IO|7>1CM{?IqMBaB}PoFar(gRrTpLx)C6(Vf#1 Date: Wed, 14 Apr 2021 15:56:14 +0200 Subject: [PATCH 239/497] bug in tutorial excitondb --- qepy/projwfcxml.py | 10 +++++----- qepy/pwxml.py | 11 +++++++---- tutorial/bn/plot-excitondb.py | 6 ++++-- 3 files changed, 16 insertions(+), 11 deletions(-) diff --git a/qepy/projwfcxml.py b/qepy/projwfcxml.py index d7343d8a..05eda465 100644 --- a/qepy/projwfcxml.py +++ b/qepy/projwfcxml.py @@ -146,9 +146,9 @@ def plot_eigen(self, ax, size=20, cmap=None, cmap2=None,color='r', color_2='b',p for ib in range(bandmin,bandmax): eig = self.eigen[:,ib] - self.fermi if size_projection==True: - cax = ax.scatter(kpoints_dists,eig,s=size[:,ib],c=w_rel[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1) + cax = ax.scatter(kpoints_dists,eig,s=size[:,ib],c=w_rel[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1,rasterized=True,zorder=2) else: - cax = ax.scatter(kpoints_dists,eig,s=size,c=w_rel[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1) + cax = ax.scatter(kpoints_dists,eig,s=size,c=w_rel[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1,rasterized=True,zorder=2) # Spin polarized if self.spin_components == 2: @@ -157,9 +157,9 @@ def plot_eigen(self, ax, size=20, cmap=None, cmap2=None,color='r', color_2='b',p for ib in range(bandmin,bandmax): eig = self.eigen[:,ib] - self.fermi if size_projection==True: - cax = ax.scatter(kpoints_dists,eig,s=size[:,ib],c=w_rel[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1) + cax = ax.scatter(kpoints_dists,eig,s=size[:,ib],c=w_rel[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1,rasterized=True,zorder=2) else: - cax = ax.scatter(kpoints_dists,eig,s=size,c=w_rel[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1) + cax = ax.scatter(kpoints_dists,eig,s=size,c=w_rel[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1,rasterized=True,zorder=2) # if self.spin_components == 2: # #get weights of second set of orbitals @@ -181,7 +181,7 @@ def plot_eigen(self, ax, size=20, cmap=None, cmap2=None,color='r', color_2='b',p w_proj = self.get_weights(selected_orbitals=selected_orbitals) for ib in range(bandmin,bandmax): eig = self.eigen[:,ib] - self.fermi - cax = ax.scatter(kpoints_dists,eig,s=w_proj[:,ib]*size,c=color,edgecolors='none',alpha=alpha,label=label_1) + cax = ax.scatter(kpoints_dists,eig,s=w_proj[:,ib]*size,c=color,edgecolors='none',alpha=alpha,label=label_1,rasterized=True,zorder=2) # # if self.spin_components == 2: # #plot bands for a varying size diff --git a/qepy/pwxml.py b/qepy/pwxml.py index cae4f9b2..62319a27 100644 --- a/qepy/pwxml.py +++ b/qepy/pwxml.py @@ -311,7 +311,7 @@ def __str__(self): app("nbands: %d"%self.nbands) return "\n".join(lines) - def plot_eigen_ax(self,ax,path_kpoints=[],xlim=(),ylim=(),color='r'): + def plot_eigen_ax(self,ax,path_kpoints=[],xlim=(),ylim=(),color='r',**kwargs): # # Careful with variable path. I am substituting vy path_kpoints # To be done in all the code (and in the tutorials) @@ -324,6 +324,9 @@ def plot_eigen_ax(self,ax,path_kpoints=[],xlim=(),ylim=(),color='r'): ax.set_xticklabels( path_labels ) ax.set_ylabel('E (eV)') + ls = kwargs.pop('ls',1) + lw = kwargs.pop('lw',1) + #get kpoint_dists kpoints_dists = calculate_distances(self.kpoints) ticks, labels = list(zip(*path_kpoints)) @@ -342,14 +345,14 @@ def plot_eigen_ax(self,ax,path_kpoints=[],xlim=(),ylim=(),color='r'): eigen1 = np.array(self.eigen1) for ib in range(self.nbands_up): - ax.plot(kpoints_dists,eigen1[:,ib]*HatoeV - self.fermi*HatoeV, '%s-'%color, lw=2) - ax.plot(kpoints_dists,eigen1[:,ib+self.nbands_up]*HatoeV - self.fermi*HatoeV, 'b-', lw=2) + ax.plot(kpoints_dists,eigen1[:,ib]*HatoeV - self.fermi*HatoeV, '%s-'%color, lw=2, zorder=1) + ax.plot(kpoints_dists,eigen1[:,ib+self.nbands_up]*HatoeV - self.fermi*HatoeV, 'b-', lw=2, zorder=1) else: eigen1 = np.array(self.eigen1) for ib in range(self.nbands): - ax.plot(kpoints_dists,eigen1[:,ib]*HatoeV - self.fermi*HatoeV, '%s-'%color, lw=2) + ax.plot(kpoints_dists,eigen1[:,ib]*HatoeV - self.fermi*HatoeV, '%s-'%color, lw=lw, zorder =1,linestyle=ls) #plot options if xlim: ax.set_xlim(xlim) diff --git a/tutorial/bn/plot-excitondb.py b/tutorial/bn/plot-excitondb.py index e99c2a3c..5345c239 100644 --- a/tutorial/bn/plot-excitondb.py +++ b/tutorial/bn/plot-excitondb.py @@ -50,12 +50,14 @@ fig = plt.figure(figsize=(4,6)) ax = fig.add_axes( [ 0.15, 0.15, 0.80, 0.80 ]) -exc_bands_inter = yexc.interpolate(save,path,states,lpratio=5,f=None,size=0.5,verbose=True) +# In case of problems with the interpolation, try to increase lpratio +exc_bands_inter = yexc.interpolate(save,path,states,lpratio=10,f=None,size=0.5,verbose=True) exc_bands_inter.plot_ax(ax,color_bands='grey',c_weights='red',alpha_weights=0.5,c_label='$X_1$') plt.show() + # 3. Plot exciton weights in a 2D map of the BZ from matplotlib.patches import Polygon @@ -72,7 +74,7 @@ x6 = -x3 hexagon = [x1,x2,x3,x4,x5,x6] -yexc.plot_exciton_2D_ax(ax,states,mode='hexagon',limfactor=0.8,scale=160) +yexc.plot_exciton_2D_ax(ax,states,mode='hexagon',limfactor=0.8,scale= 80) ax.add_patch(Polygon(hexagon,closed=True,fill=False,color='w',lw=1.0)) plt.show() From 23ed204291bdefef7e06020fb6f7c21c2a22bcd2 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Wed, 14 Apr 2021 21:55:33 +0200 Subject: [PATCH 240/497] problem in script. increase lpratio --- tutorial/bn/plot-excitondb.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/tutorial/bn/plot-excitondb.py b/tutorial/bn/plot-excitondb.py index e99c2a3c..0c547cde 100644 --- a/tutorial/bn/plot-excitondb.py +++ b/tutorial/bn/plot-excitondb.py @@ -46,11 +46,12 @@ plt.show() # 2. Plot exciton weights in band structure INTERPOLATED +# In case the interpolation fails, increase the lpratio fig = plt.figure(figsize=(4,6)) ax = fig.add_axes( [ 0.15, 0.15, 0.80, 0.80 ]) -exc_bands_inter = yexc.interpolate(save,path,states,lpratio=5,f=None,size=0.5,verbose=True) +exc_bands_inter = yexc.interpolate(save,path,states,lpratio=10,f=None,size=0.5,verbose=True) exc_bands_inter.plot_ax(ax,color_bands='grey',c_weights='red',alpha_weights=0.5,c_label='$X_1$') From b803bfb95c04eb70313ed19705f94d604bbe3c40 Mon Sep 17 00:00:00 2001 From: Pedro Melo Date: Fri, 16 Apr 2021 10:52:57 +0200 Subject: [PATCH 241/497] Fixed command to generate yambo ibse input file and bug in number of bands in the screening. --- tutorial/bn/bse_bn.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tutorial/bn/bse_bn.py b/tutorial/bn/bse_bn.py index 8ea7c674..e9f6b63a 100644 --- a/tutorial/bn/bse_bn.py +++ b/tutorial/bn/bse_bn.py @@ -88,7 +88,7 @@ def run(nthreads=1,cut=False): shell.clean() #create the yambo input file - y = YamboIn.from_runlevel('%s -r -b -o b -k sex -y d -V all'%yambo,folder='bse') + y = YamboIn.from_runlevel('-r -d s -o b -k sex -y d -V all',executable=yambo,folder='bse') if cut: y['CUTGeo'] = 'box z' @@ -96,7 +96,7 @@ def run(nthreads=1,cut=False): y['FFTGvecs'] = [30,'Ry'] y['NGsBlkXs'] = [1,'Ry'] - y['BndsRnXs'] = [1,80] + y['BndsRnXs'] = [1,70] y['BSEBands'] = [3,6] y['BEnSteps'] = 500 y['BEnRange'] = [[0.0,10.0],'eV'] From a48eafba04f235a2b4ae874d45159094e1a8db5d Mon Sep 17 00:00:00 2001 From: Pedro Melo Date: Fri, 16 Apr 2021 11:20:38 +0200 Subject: [PATCH 242/497] Changed yambo screening runlevel instructions to account for the new input file options in yambo5.0 --- tutorial/bn/bse_conv_bn.py | 2 +- tutorial/bn/bse_cutoff_bn.py | 2 +- tutorial/bn/gw_bse_bn.py | 4 ++-- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/tutorial/bn/bse_conv_bn.py b/tutorial/bn/bse_conv_bn.py index 9c07af58..f8d524ce 100644 --- a/tutorial/bn/bse_conv_bn.py +++ b/tutorial/bn/bse_conv_bn.py @@ -49,7 +49,7 @@ def bse_convergence(what='screening',threads=1,nohup=False): else: nohup = '' #create the yambo input file - y = YamboIn.from_runlevel('%s -b -o b -k sex -y d -V all'%yambo,folder=folder) + y = YamboIn.from_runlevel('%s -X s -o b -k sex -y d -V all'%yambo,folder=folder) #default variables y['BSEBands'] = [4,5] diff --git a/tutorial/bn/bse_cutoff_bn.py b/tutorial/bn/bse_cutoff_bn.py index 6e433217..9756619d 100644 --- a/tutorial/bn/bse_cutoff_bn.py +++ b/tutorial/bn/bse_cutoff_bn.py @@ -122,7 +122,7 @@ def run_job(layer_separation,nthreads=1,work_folder='bse_cutoff',cut=False): #wait for execution # 3. calculate the absorption spectra - y = YamboIn.from_runlevel('%s -r -b -o b -k sex -y d -V all'%yambo,executable=yambo,folder=root_folder) + y = YamboIn.from_runlevel('%s -r -X s -o b -k sex -y d -V all'%yambo,executable=yambo,folder=root_folder) if cut: y['CUTGeo'] = 'box z' diff --git a/tutorial/bn/gw_bse_bn.py b/tutorial/bn/gw_bse_bn.py index 12b03f5c..c9a0ae8e 100644 --- a/tutorial/bn/gw_bse_bn.py +++ b/tutorial/bn/gw_bse_bn.py @@ -40,7 +40,7 @@ def run(nthreads=1,cut=False): """ run gw+bse calculation using yambo """ - y = YamboIn.from_runlevel('%s -d -g n -V all'%yambo,folder=folder) + y = YamboIn.from_runlevel('%s -X f -g n -V all'%yambo,folder=folder) if cut: y['CUTGeo'] = 'box z' @@ -64,7 +64,7 @@ def run(nthreads=1,cut=False): # #create the bse input file - y = YamboIn.from_runlevel('%s -b -o b -k sex -y d -V all'%yambo,folder=folder) + y = YamboIn.from_runlevel('%s -X s -o b -k sex -y d -V all'%yambo,folder=folder) if cut: y['CUTGeo'] = 'box z' From d448aebde944a58187048066f9e17c319ff3cd27 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Fri, 16 Apr 2021 11:35:27 +0200 Subject: [PATCH 243/497] Upgrade to yambo 5.0 and fixes to the BSE tutorial --- qepy/projwfcxml.py | 91 +++++++++-------- qepy/pwxml.py | 132 +++++++++++++++++++++--- tutorial/bn/bse_bn.py | 2 +- tutorial/bn/bse_conv_bn.py | 2 +- tutorial/bn/plot-excitondb.py | 19 ++-- yambopy/dbs/excitondb.py | 182 ++++++++++++++++++++++++++++++++-- 6 files changed, 358 insertions(+), 70 deletions(-) diff --git a/qepy/projwfcxml.py b/qepy/projwfcxml.py index 77dca4e9..05eda465 100644 --- a/qepy/projwfcxml.py +++ b/qepy/projwfcxml.py @@ -44,12 +44,13 @@ def __init__(self,prefix,output_filename='projwfc.log',path='.'): kpoints_lines = self.datafile_xml.find("K-POINTS").text.strip().split('\n') kpoints_float = [ list(map(float, kline.split())) for kline in kpoints_lines ] self.kpoints = np.array(kpoints_float) - if self.spin_components == 1: self.eigen = self.get_eigen() if self.spin_components == 2: self.eigen1,self.eigen2 = self.get_eigen() - + if self.spin_components == 4: self.eigen = self.get_eigen() + if self.spin_components == 1: self.proj = self.get_proj() if self.spin_components == 2: self.proj1,self.proj2 = self.get_proj() + if self.spin_components == 4: self.proj = self.get_proj() #here we open the ouput file of projwfc and get the quantum numbers of the orbitals try: f = open("%s/%s"%(path,output_filename),'r') @@ -137,47 +138,59 @@ def plot_eigen(self, ax, size=20, cmap=None, cmap2=None,color='r', color_2='b',p ax.axhline(0,c='k') if selected_orbitals_2: - if self.spin_components == 1: - #get weights of second set of orbitals - w_rel = self.get_relative_weight(selected_orbitals=selected_orbitals, selected_orbitals_2=selected_orbitals_2) + # No spin or full spinor + if self.spin_components == 1 or self.spin_components == 4: + #get weights of second set of orbitals + w_rel = self.get_relative_weight(selected_orbitals=selected_orbitals, selected_orbitals_2=selected_orbitals_2) + #plot bands for fixed size + for ib in range(bandmin,bandmax): + eig = self.eigen[:,ib] - self.fermi + if size_projection==True: + cax = ax.scatter(kpoints_dists,eig,s=size[:,ib],c=w_rel[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1,rasterized=True,zorder=2) + else: + cax = ax.scatter(kpoints_dists,eig,s=size,c=w_rel[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1,rasterized=True,zorder=2) + + # Spin polarized + if self.spin_components == 2: + w_rel_up, w_rel_dw = self.get_relative_weight(selected_orbitals=selected_orbitals, selected_orbitals_2=selected_orbitals_2) #plot bands for fixed size - for ib in range(bandmin,bandmax): - eig = self.eigen[:,ib] - self.fermi - if size_projection==True: - cax = ax.scatter(kpoints_dists,eig,s=size[:,ib],c=w_rel[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1) - else: - cax = ax.scatter(kpoints_dists,eig,s=size,c=w_rel[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1) - - if self.spin_components == 2: - #get weights of second set of orbitals - w_rel1, w_rel2 = self.get_relative_weight(selected_orbitals=selected_orbitals, selected_orbitals_2=selected_orbitals_2) - #plot bands for fixed size - for ib in range(bandmin,bandmax): - eig1 = self.eigen1[:,ib] - self.fermi - eig2 = self.eigen2[:,ib] - self.fermi - if size_projection==True: - cax = ax.scatter(kpoints_dists,eig1,s=size[:,ib],c=w_rel1[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1) - cax = ax.scatter(kpoints_dists,eig2,s=size[:,ib],c=w_rel2[:,ib],cmap=color_map2,vmin=0,vmax=1,edgecolors='none',label=label_2) - else: - cax = ax.scatter(kpoints_dists,eig1,s=size,c=w_rel1[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1) - cax = ax.scatter(kpoints_dists,eig2,s=size,c=w_rel2[:,ib],cmap=color_map2,vmin=0,vmax=1,edgecolors='none',label=label_2) + for ib in range(bandmin,bandmax): + eig = self.eigen[:,ib] - self.fermi + if size_projection==True: + cax = ax.scatter(kpoints_dists,eig,s=size[:,ib],c=w_rel[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1,rasterized=True,zorder=2) + else: + cax = ax.scatter(kpoints_dists,eig,s=size,c=w_rel[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1,rasterized=True,zorder=2) + +# if self.spin_components == 2: +# #get weights of second set of orbitals +# w_rel1, w_rel2 = self.get_relative_weight(selected_orbitals=selected_orbitals, selected_orbitals_2=selected_orbitals_2) +# #plot bands for fixed size +# for ib in range(bandmin,bandmax): +# eig1 = self.eigen1[:,ib] - self.fermi +# eig2 = self.eigen2[:,ib] - self.fermi +# if size_projection==True: +# cax = ax.scatter(kpoints_dists,eig1,s=size[:,ib],c=w_rel1[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1) +# cax = ax.scatter(kpoints_dists,eig2,s=size[:,ib],c=w_rel2[:,ib],cmap=color_map2,vmin=0,vmax=1,edgecolors='none',label=label_2) +# else: +# cax = ax.scatter(kpoints_dists,eig1,s=size,c=w_rel1[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1) +# cax = ax.scatter(kpoints_dists,eig2,s=size,c=w_rel2[:,ib],cmap=color_map2,vmin=0,vmax=1,edgecolors='none',label=label_2) else: - if self.spin_components == 1: +# if self.spin_components == 1: #plot bands for a varying size w_proj = self.get_weights(selected_orbitals=selected_orbitals) for ib in range(bandmin,bandmax): eig = self.eigen[:,ib] - self.fermi - cax = ax.scatter(kpoints_dists,eig,s=w_proj[:,ib]*size,c=color,edgecolors='none',alpha=alpha,label=label_1) - - if self.spin_components == 2: - #plot bands for a varying size - w_proj1, w_proj2 = self.get_weights(selected_orbitals=selected_orbitals) - for ib in range(bandmin,bandmax): - eig1 = self.eigen1[:,ib] - self.fermi - eig2 = self.eigen2[:,ib] - self.fermi - cax = ax.scatter(kpoints_dists,eig1,s=w_proj1[:,ib]*size,c=color ,edgecolors='none',alpha=alpha,label=label_1) - cax = ax.scatter(kpoints_dists,eig2,s=w_proj2[:,ib]*size,c=color_2,edgecolors='none',alpha=alpha,label=label_2) + cax = ax.scatter(kpoints_dists,eig,s=w_proj[:,ib]*size,c=color,edgecolors='none',alpha=alpha,label=label_1,rasterized=True,zorder=2) +# +# if self.spin_components == 2: +# #plot bands for a varying size +# w_proj1, w_proj2 = self.get_weights(selected_orbitals=selected_orbitals) +# for ib in range(bandmin,bandmax): +# eig1 = self.eigen1[:,ib] - self.fermi +# eig2 = self.eigen2[:,ib] - self.fermi +# cax = ax.scatter(kpoints_dists,eig1,s=w_proj1[:,ib]*size,c=color ,edgecolors='none',alpha=alpha,label=label_1) +# cax = ax.scatter(kpoints_dists,eig2,s=w_proj2[:,ib]*size,c=color_2,edgecolors='none',alpha=alpha,label=label_2) ax.set_xlim(0, max(kpoints_dists)) return cax @@ -211,7 +224,7 @@ def get_relative_weight(self,selected_orbitals=[],selected_orbitals_2=[],bandmin bandmax = self.nbands # No spin polarized - if self.spin_components == 1: + if self.spin_components == 1 or self.spin_components == 4: # Selection of the bands w_rel = zeros([self.nkpoints,self.nbands]) for ik in range(self.nkpoints): @@ -245,7 +258,7 @@ def get_eigen(self): eigen2 = [] # No spin polarized - if self.spin_components == 1: + if self.spin_components == 1 or self.spin_components == 4: for ik in range(self.nkpoints): eigen.append( list(map(float, self.datafile_xml.find("EIGENVALUES/K-POINT.%d/EIG"%(ik+1)).text.split() ))) @@ -276,7 +289,7 @@ def get_proj(self): datafile_xml = self.datafile_xml proj = zeros([self.nkpoints,self.nproj,self.nbands],dtype=complex) - if self.spin_components == 1: + if self.spin_components == 1 or self.spin_components == 4: for ik in range(self.nkpoints): for ip in range(self.nproj): diff --git a/qepy/pwxml.py b/qepy/pwxml.py index 5d798530..62319a27 100644 --- a/qepy/pwxml.py +++ b/qepy/pwxml.py @@ -7,6 +7,8 @@ from qepy.auxiliary import * from .lattice import * from yambopy.plot.plotting import add_fig_kwargs +from re import findall +from numpy import zeros __all__ = ['PwXML'] @@ -177,12 +179,16 @@ def read_datafile_schema(self,filename): """ self.datafile_xml = ET.parse( filename ).getroot() + # occupation type + + self.occ_type = self.datafile_xml.findall("input/bands/occupations")[0].text + #get magnetization state # TO BE DONE!!! self.lsda = False - if 'T' in self.datafile_xml.findall("input/spin/lsda")[0].text: - #self.lsda = True - raise ValueError('Spin states not yet implemented for data-file-schema.xml') + if 'true' in self.datafile_xml.findall("input/spin/lsda")[0].text: + self.lsda = True + #raise ValueError('Spin states not yet implemented for data-file-schema.xml') #get cell self.cell = [] @@ -224,7 +230,12 @@ def read_datafile_schema(self,filename): #get nkpoints self.nkpoints = int(self.datafile_xml.findall("output/band_structure/nks")[0].text.strip()) # Read the number of BANDS - self.nbands = int(self.datafile_xml.findall("output/band_structure/nbnd")[0].text.strip()) + if self.lsda: + self.nbands_up = int(self.datafile_xml.findall("output/band_structure/nbnd_up")[0].text.strip()) + self.nbands_dw = int(self.datafile_xml.findall("output/band_structure/nbnd_dw")[0].text.strip()) + self.nbands = self.nbands_up + self.nbands_dw + else: + self.nbands = int(self.datafile_xml.findall("output/band_structure/nbnd")[0].text.strip()) #get ks states kstates = self.datafile_xml.findall('output/band_structure/ks_energies') @@ -243,10 +254,14 @@ def read_datafile_schema(self,filename): self.eigen1 = np.array(self.eigen1) #get fermi - self.fermi = float(self.datafile_xml.find("output/band_structure/highestOccupiedLevel").text) + # it depends on the occupations + if self.occ_type == 'fixed': + self.fermi = float(self.datafile_xml.find("output/band_structure/highestOccupiedLevel").text) + else: + self.fermi = float(self.datafile_xml.find("output/band_structure/fermi_energy").text) #get Bravais lattice - self.ibrav = self.datafile_xml.findall("output/atomic_structure").get('bravais_index') + self.ibrav = self.datafile_xml.findall("output/atomic_structure")[0].get('bravais_index') return True @@ -296,7 +311,7 @@ def __str__(self): app("nbands: %d"%self.nbands) return "\n".join(lines) - def plot_eigen_ax(self,ax,path_kpoints=[],xlim=(),ylim=(),color='r'): + def plot_eigen_ax(self,ax,path_kpoints=[],xlim=(),ylim=(),color='r',**kwargs): # # Careful with variable path. I am substituting vy path_kpoints # To be done in all the code (and in the tutorials) @@ -304,9 +319,14 @@ def plot_eigen_ax(self,ax,path_kpoints=[],xlim=(),ylim=(),color='r'): if path_kpoints: if isinstance(path_kpoints,Path): path_kpoints = path_kpoints.get_indexes() - ax.set_xticks( *list(zip(*path_kpoints)) ) + path_ticks, path_labels = list(zip(*path_kpoints)) + ax.set_xticks( path_ticks ) + ax.set_xticklabels( path_labels ) ax.set_ylabel('E (eV)') + ls = kwargs.pop('ls',1) + lw = kwargs.pop('lw',1) + #get kpoint_dists kpoints_dists = calculate_distances(self.kpoints) ticks, labels = list(zip(*path_kpoints)) @@ -319,22 +339,81 @@ def plot_eigen_ax(self,ax,path_kpoints=[],xlim=(),ylim=(),color='r'): ax.axvline(kpoints_dists[t],c='k',lw=2) ax.axhline(0,c='k') + #plot bands + + if self.lsda: + eigen1 = np.array(self.eigen1) + + for ib in range(self.nbands_up): + ax.plot(kpoints_dists,eigen1[:,ib]*HatoeV - self.fermi*HatoeV, '%s-'%color, lw=2, zorder=1) + ax.plot(kpoints_dists,eigen1[:,ib+self.nbands_up]*HatoeV - self.fermi*HatoeV, 'b-', lw=2, zorder=1) + + else: + eigen1 = np.array(self.eigen1) + + for ib in range(self.nbands): + ax.plot(kpoints_dists,eigen1[:,ib]*HatoeV - self.fermi*HatoeV, '%s-'%color, lw=lw, zorder =1,linestyle=ls) + + #plot options + if xlim: ax.set_xlim(xlim) + if ylim: ax.set_ylim(ylim) + + + def plot_eigen_spin_ax(self,ax,path_kpoints=[],xlim=(),ylim=(),spin_proj=None): + # + # Careful with variable path. I am substituting vy path_kpoints + # To be done in all the code (and in the tutorials) + # This is a test function for spin-polarized bands + # + # + + import matplotlib.pyplot as plt + self.spin_proj = np.array(spin_proj) if spin_proj is not None else None + + if path_kpoints: + if isinstance(path_kpoints,Path): + path_kpoints = path_kpoints.get_indexes() + path_ticks, path_labels = list(zip(*path_kpoints)) + ax.set_xticks( path_ticks ) + ax.set_xticklabels( path_labels ) + ax.set_ylabel('E (eV)') + + # I choose a colormap for spin + color_map = plt.get_cmap('seismic') + + #get kpoint_dists + kpoints_dists = calculate_distances(self.kpoints) + ticks, labels = list(zip(*path_kpoints)) + ax.set_xticks([kpoints_dists[t] for t in ticks]) + ax.set_xticklabels(labels) + ax.set_xlim(kpoints_dists[0],kpoints_dists[-1]) + + # NOT WORKING, CHECK IT! + #plot vertical lines + #for t in ticks: + # ax.axvline(kpoints_dists[t],c='k',lw=2) + #ax.axhline(0,c='k') + #plot bands eigen1 = np.array(self.eigen1) for ib in range(self.nbands): - ax.plot(kpoints_dists,eigen1[:,ib]*HatoeV - self.fermi*HatoeV, '%s-'%color, lw=2) + x = kpoints_dists + y = eigen1[:,ib]*HatoeV - self.fermi*HatoeV + color_spin = self.spin_proj[:,ib] + 0.5 # I renormalize 0 => down; 1 => up + ax.scatter(x,y,s=100,c=color_spin,cmap=color_map,vmin=0.0,vmax=1.0,edgecolors='none') #plot spin-polarized bands: TO BE DONE - if self.lsda: + #if self.lsda: - eigen2 = np.array(self.eigen2) - for ib in range(self.nbands): - ax.plot(kpoints_dists,eigen2[:,ib]*HatoeV - self.fermi*HatoeV, 'b-', lw=2) + # eigen2 = np.array(self.eigen2) + # for ib in range(self.nbands): + # ax.plot(kpoints_dists,eigen2[:,ib]*HatoeV - self.fermi*HatoeV, 'b-', lw=2) #plot options if xlim: ax.set_xlim(xlim) if ylim: ax.set_ylim(ylim) + ''' Workaround to include occupations in the plot. AMS ''' @@ -401,3 +480,30 @@ def write_eigen(self,fmt='gnuplot'): f.close() else: print('fmt %s not implemented'%fmt) + + def spin_projection(self,spin_dir=3,folder='.',prefix='bands'): + """ + This function reads the spin projection given by bands.x in txt file + lsigma(i) = .true. + By default I set the spin direction z ==3 + + """ + if spin_dir ==3: + #data_eigen = open('%s/%s.out' % (folder,prefix),'r').readlines() + data_spin_3 = open('%s/%s.out.3'% (folder,prefix),'r').readlines() + + # check consistency file from bands.x and xml file + nband = int(findall(r"[-+]?\d*\.\d+|\d+", data_spin_3[0].strip().split()[2] )[0]) + nk = int(data_spin_3[0].strip().split()[-2]) + nline = int(nband/10) + if nband < 10: print("Error, uses only nband => 10 and multiple of 10") + if self.nbands != nband or self.nkpoints != nk: print("Warning: Dimensions are different!") + + self.spin_3 = zeros([self.nkpoints,self.nbands]) + + for ik in range(self.nkpoints): + for ib in range(nline): + ib1, ib2, ib3 = int(ib*10), int((ib+1)*10), int(ik*(nband/10+1)+2+ib) + self.spin_3[ik,ib1:ib2] = list( map(float,data_spin_3[ib3].split())) + + diff --git a/tutorial/bn/bse_bn.py b/tutorial/bn/bse_bn.py index e9f6b63a..e0d16e8b 100644 --- a/tutorial/bn/bse_bn.py +++ b/tutorial/bn/bse_bn.py @@ -65,7 +65,7 @@ def create_save(): #initialize the double grid print("creating double grid") - yppin = YamboIn.from_runlevel('%s -m',filename='ypp.in',executable=ypp,folder='database') + yppin = YamboIn.from_runlevel('-m',filename='ypp.in',executable=ypp,folder='database') yppin['DbGd_DB1_paths'] = ["../database_double"] yppin.arguments.append('SkipCheck') diff --git a/tutorial/bn/bse_conv_bn.py b/tutorial/bn/bse_conv_bn.py index 9c07af58..68aa20b7 100644 --- a/tutorial/bn/bse_conv_bn.py +++ b/tutorial/bn/bse_conv_bn.py @@ -49,7 +49,7 @@ def bse_convergence(what='screening',threads=1,nohup=False): else: nohup = '' #create the yambo input file - y = YamboIn.from_runlevel('%s -b -o b -k sex -y d -V all'%yambo,folder=folder) + y = YamboIn.from_runlevel('-X s -o b -k sex -y d -V all',executable=yambo,folder=folder) #default variables y['BSEBands'] = [4,5] diff --git a/tutorial/bn/plot-excitondb.py b/tutorial/bn/plot-excitondb.py index 0c547cde..ae8b7117 100644 --- a/tutorial/bn/plot-excitondb.py +++ b/tutorial/bn/plot-excitondb.py @@ -4,6 +4,7 @@ import matplotlib.pyplot as plt import os +interpolate = False npoints = 20 fig = plt.figure(figsize=(4,6)) @@ -45,17 +46,19 @@ plt.show() -# 2. Plot exciton weights in band structure INTERPOLATED -# In case the interpolation fails, increase the lpratio +if interpolate: + # 2. Plot exciton weights in band structure INTERPOLATED -fig = plt.figure(figsize=(4,6)) -ax = fig.add_axes( [ 0.15, 0.15, 0.80, 0.80 ]) + fig = plt.figure(figsize=(4,6)) + ax = fig.add_axes( [ 0.15, 0.15, 0.80, 0.80 ]) -exc_bands_inter = yexc.interpolate(save,path,states,lpratio=10,f=None,size=0.5,verbose=True) + # In case of problems with the interpolation, try to increase lpratio + exc_bands_inter = yexc.interpolate(save,path,states,lpratio=10,f=None,size=0.5,verbose=True) -exc_bands_inter.plot_ax(ax,color_bands='grey',c_weights='red',alpha_weights=0.5,c_label='$X_1$') + exc_bands_inter.plot_ax(ax,color_bands='grey',c_weights='red',alpha_weights=0.5,c_label='$X_1$') + + plt.show() -plt.show() # 3. Plot exciton weights in a 2D map of the BZ @@ -73,7 +76,7 @@ x6 = -x3 hexagon = [x1,x2,x3,x4,x5,x6] -yexc.plot_exciton_2D_ax(ax,states,mode='hexagon',limfactor=0.8,scale=160) +yexc.plot_exciton_2D_ax(ax,states,mode='hexagon',limfactor=0.8,scale= 80) ax.add_patch(Polygon(hexagon,closed=True,fill=False,color='w',lw=1.0)) plt.show() diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index 7475fc88..0dff48ac 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -304,7 +304,7 @@ def get_exciton_weights(self,excitons): #add weights sum_weights = 0 for t,kcv in enumerate(self.table): - k,c,v = kcv-1 + k,c,v = kcv[0:3]-1 # This is bug's source between yambo 4.4 and 5.0 this_weight = abs2(eivec[t]) weights[k,c] += this_weight weights[k,v] += this_weight @@ -312,7 +312,30 @@ def get_exciton_weights(self,excitons): if abs(sum_weights - 1) > 1e-3: raise ValueError('Excitonic weights does not sum to 1 but to %lf.'%sum_weights) return weights - + + def get_exciton_transitions(self,excitons): + """get weight of state in each band""" + # Double check the part of the array w_k_v_to_c + # We should comment more this part + #weights = np.zeros([self.nkpoints,self.mband]) + w_k_v_to_c = np.zeros([self.nkpoints,self.nvbands,self.ncbands]) + v_min = self.unique_vbands[0] + c_min = self.unique_cbands[0] + for exciton in excitons: + #get the eigenstate + eivec = self.eigenvectors[exciton-1] + #add weights + #sum_weights = 0 + for t,kcv in enumerate(self.table): + k,c,v = kcv-1 + #k,v,c = kcv-1 # bug?? Double-check + this_weight = abs2(eivec[t]) + w_k_v_to_c[k,v-v_min,c-c_min] = this_weight # new + #if abs(sum_weights - 1) > 1e-3: raise ValueError('Excitonic weights does not sum to 1 but to %lf.'%sum_weights) + + #return weights, w_k_v_to_c + return w_k_v_to_c + def get_exciton_2D(self,excitons,f=None): """get data of the exciton in 2D""" weights = self.get_exciton_weights(excitons) @@ -465,9 +488,7 @@ def interpolate(self,energies,path,excitons,lpratio=5,f=None,size=1,verbose=True nelect = 0 # Here there is something strange... - fermie = kwargs.pop('fermie',0) - ## symrel = [sym for sym,trev in zip(lattice.sym_rec_red,lattice.time_rev_list) if trev==False ] time_rev = True @@ -506,11 +527,156 @@ def interpolate(self,energies,path,excitons,lpratio=5,f=None,size=1,verbose=True skw = SkwInterpolator(lpratio,ibz_kpoints,ibz_weights[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) kpoints_path = path.get_klist()[:,:3] exc_weights = skw.interp_kpts(kpoints_path).eigens - + + #create band-structure object + exc_bands = YambopyBandStructure(energies[0],kpoints_path,kpath=path,weights=exc_weights[0],size=size,**kwargs) + exc_bands.set_fermi(self.nvbands) + + return exc_bands + + def interpolate_transitions(self,energies,path,excitons,lpratio=5,f=None,size=1,verbose=True,**kwargs): + """ Interpolate exciton bandstructure using SKW interpolation from Abipy + """ + from abipy.core.skw import SkwInterpolator + + if verbose: + print("This interpolation is provided by the SKW interpolator implemented in Abipy") + + lattice = self.lattice + cell = (lattice.lat, lattice.red_atomic_positions, lattice.atomic_numbers) + nelect = 0 + # Here there is something strange... + fermie = kwargs.pop('fermie',0) + ## + symrel = [sym for sym,trev in zip(lattice.sym_rec_red,lattice.time_rev_list) if trev==False ] + time_rev = True + + #vmin, vmax = self.unique_vbands[0], self.unique_vbands[1] + #cmin, cmax = self.unique_cbands[0], self.unique_cbands[1] + + transitions = self.get_exciton_transitions(excitons) + transitions = transitions[:,:,:] + + ibz_nkpoints = max(lattice.kpoints_indexes)+1 + kpoints = lattice.red_kpoints + + #map from bz -> ibz: + ibz_transitions = np.zeros([ibz_nkpoints,self.nvbands,self.ncbands]) + ibz_kpoints = np.zeros([ibz_nkpoints,3]) + for idx_bz,idx_ibz in enumerate(lattice.kpoints_indexes): + ibz_transitions[idx_ibz,:,:] = transitions[idx_bz,:,:] + ibz_kpoints[idx_ibz] = lattice.red_kpoints[idx_bz] + + #get eigenvalues along the path + if isinstance(energies,(YamboSaveDB,YamboElectronsDB)): + ibz_energies = energies.eigenvalues[:,self.start_band:self.mband] + elif isinstance(energies,YamboQPDB): + ibz_energies = energies.eigenvalues_qp + else: + raise ValueError("Energies argument must be an instance of YamboSaveDB," + "YamboElectronsDB or YamboQPDB. Got %s"%(type(energies))) + + #interpolate energies + na = np.newaxis + skw = SkwInterpolator(lpratio,ibz_kpoints,ibz_energies[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) + kpoints_path = path.get_klist()[:,:3] + energies = skw.interp_kpts(kpoints_path).eigens + + #interpolate transitions + na = np.newaxis + skw = SkwInterpolator(lpratio,ibz_kpoints,ibz_transitions[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) + kpoints_path = path.get_klist()[:,:3] + exc_transitions = skw.interp_kpts(kpoints_path).eigens + + print(exc_transitions.shape) + exit() + #create band-structure object - exc_bands = YambopyBandStructure(energies[0]-fermie,kpoints_path,kpath=path,weights=exc_weights[0],size=size,**kwargs) - print('nivel de fermi') - print(fermie) + exc_bands = YambopyBandStructure(energies[0],kpoints_path,kpath=path,weights=exc_weights[0],size=size,**kwargs) + exc_bands.set_fermi(self.nvbands) + + return exc_transitions + + + def interpolate_spin(self,energies,spin_proj,path,excitons,lpratio=5,f=None,size=1,verbose=True,**kwargs): + """ Interpolate exciton bandstructure using SKW interpolation from Abipy + """ + from abipy.core.skw import SkwInterpolator + + if verbose: + print("This interpolation is provided by the SKW interpolator implemented in Abipy") + + lattice = self.lattice + cell = (lattice.lat, lattice.red_atomic_positions, lattice.atomic_numbers) + nelect = 0 + # Here there is something strange... + + fermie = kwargs.pop('fermie',0) + ## + symrel = [sym for sym,trev in zip(lattice.sym_rec_red,lattice.time_rev_list) if trev==False ] + time_rev = True + + weights = self.get_exciton_weights(excitons) + weights = weights[:,self.start_band:self.mband] + if f: weights = f(weights) + size *= 1.0/np.max(weights) + ibz_nkpoints = max(lattice.kpoints_indexes)+1 + kpoints = lattice.red_kpoints + + #map from bz -> ibz: + print("ibz_nkpoints") + print(ibz_nkpoints) + print("weights.shape") + print(weights.shape) + print(self.unique_vbands) + print(self.unique_cbands) + v_1 = self.unique_vbands[ 0] + v_2 = self.unique_cbands[-1] + 1 + #exit() + ibz_weights = np.zeros([ibz_nkpoints,self.nbands]) + ibz_kpoints = np.zeros([ibz_nkpoints,3]) + ibz_spin = np.zeros([ibz_nkpoints,self.nbands]) + for idx_bz,idx_ibz in enumerate(lattice.kpoints_indexes): + ibz_weights[idx_ibz,:] = weights[idx_bz,:] + ibz_kpoints[idx_ibz] = lattice.red_kpoints[idx_bz] + ibz_spin[idx_ibz,:] = spin_proj[idx_bz,v_1:v_2] + #get eigenvalues along the path + if isinstance(energies,(YamboSaveDB,YamboElectronsDB)): + ibz_energies = energies.eigenvalues[:,self.start_band:self.mband] + elif isinstance(energies,YamboQPDB): + ibz_energies = energies.eigenvalues_qp + else: + raise ValueError("Energies argument must be an instance of YamboSaveDB," + "YamboElectronsDB or YamboQPDB. Got %s"%(type(energies))) + + #interpolate energies + na = np.newaxis + print("na") + print(na) + skw = SkwInterpolator(lpratio,ibz_kpoints,ibz_energies[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) + kpoints_path = path.get_klist()[:,:3] + energies = skw.interp_kpts(kpoints_path).eigens + + #interpolate weights + na = np.newaxis + skw = SkwInterpolator(lpratio,ibz_kpoints,ibz_weights[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) + kpoints_path = path.get_klist()[:,:3] + exc_weights = skw.interp_kpts(kpoints_path).eigens + + #interpolate spin projection + na = np.newaxis + print("na") + print(na) + skw = SkwInterpolator(lpratio,ibz_kpoints,ibz_spin[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) + kpoints_path = path.get_klist()[:,:3] + spin_inter = skw.interp_kpts(kpoints_path).eigens + print("spin_inter") + print(spin_inter) + + #create band-structure object + exc_bands = YambopyBandStructure(energies[0],kpoints_path,kpath=path,weights=exc_weights[0],spin_proj=spin_inter[0],size=size,**kwargs) + exc_bands.set_fermi(self.nvbands) + return exc_bands def get_amplitudes_phases(self,excitons=(0,),repx=list(range(1)),repy=list(range(1)),repz=list(range(1))): From 94eaadede056b754b9aa5c7bd11e10607caf63f9 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Thu, 6 May 2021 14:14:02 +0200 Subject: [PATCH 244/497] Added number of ibz kpoints as YamboLatticeDB attribute also when Expand mode is on --- yambopy/dbs/latticedb.py | 1 + 1 file changed, 1 insertion(+) diff --git a/yambopy/dbs/latticedb.py b/yambopy/dbs/latticedb.py index f03d4726..a524ef90 100644 --- a/yambopy/dbs/latticedb.py +++ b/yambopy/dbs/latticedb.py @@ -26,6 +26,7 @@ def __init__(self,lat=None,alat=None,sym_car=None,iku_kpoints=None, self.car_atomic_positions = np.array(car_atomic_positions) self.atomic_numbers = np.array(atomic_numbers) self.time_rev = time_rev + self.ibz_nkpoints = len(iku_kpoints) @classmethod def from_db(cls,filename='ns.db1',Expand=True): From 65a118f311aa766b593ef12476b2a460f524f7dc Mon Sep 17 00:00:00 2001 From: palful Date: Thu, 6 May 2021 16:54:53 +0200 Subject: [PATCH 245/497] Small fixes --- scripts/generate_save.py | 5 +++-- scripts/gkkp.py | 5 +++-- 2 files changed, 6 insertions(+), 4 deletions(-) diff --git a/scripts/generate_save.py b/scripts/generate_save.py index 271834be..b9ab76aa 100644 --- a/scripts/generate_save.py +++ b/scripts/generate_save.py @@ -27,8 +27,9 @@ def generate_save(database,qe_save,y_dir,scheduler,noinit=False): print('nscf calculation not found!') exit() - p2y = "%s/p2y"%y_dir - yambo = "%s/yambo"%y_dir + if y_dir!="": y_dir=y_dir+"/" + p2y = y_dir+"p2y" + yambo = y_dir+"yambo" #check if the SAVE folder is present if os.path.isdir('%s/SAVE'%database): diff --git a/scripts/gkkp.py b/scripts/gkkp.py index ee27f3f9..ea0b7177 100644 --- a/scripts/gkkp.py +++ b/scripts/gkkp.py @@ -37,8 +37,9 @@ def generate_gkkp(database,qe_save,elph_save,y_dir,expand,scheduler): else: print('reading gkkp') - yambo_ph = "%s/yambo_ph"%y_dir - ypp_ph = "%s/ypp_ph"%y_dir + if y_dir!="": y_dir=y_dir+"/" + yambo_ph = y_dir+"yambo_ph" + ypp_ph = y_dir+"ypp_ph" filnm1 = 'setup.in' filnm2 = 'gkkp.in' From f698b80b1f234e5af9577382fb15168d3898303a Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Thu, 13 May 2021 12:53:16 +0200 Subject: [PATCH 246/497] Bug fixed by Xiaoming Wang at http://www.yambo-code.org/forum/viewtopic.php?f=35&t=1989&sid=c872a902409fc0ade4565f4f1371a919 --- yambopy/dbs/em1sdb.py | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/yambopy/dbs/em1sdb.py b/yambopy/dbs/em1sdb.py index ccaf063f..0aeedeb4 100644 --- a/yambopy/dbs/em1sdb.py +++ b/yambopy/dbs/em1sdb.py @@ -59,11 +59,10 @@ def __init__(self,save='.',filename='ndb.em1s',db1='ns.db1'): self.qpoints = np.array([q/self.alat for q in qpoints]) self.nqpoints = len(self.qpoints) - #are we usign coulomb cutoff? - # - # There is a bug here??? - # - #self.cutoff = "".join(database.variables['CUTOFF'][:][0]).strip() + try: + database.variables['CUTOFF'][:] + self.cutoff = str(database.variables['CUTOFF'][:][0],'UTF-8').strip() + except: IndexError self.readDBs() From 0a26fcf18b3400f9e7e8766ebeef507bac49b203 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Thu, 13 May 2021 12:54:02 +0200 Subject: [PATCH 247/497] Bug fixed by Xiaoming Wang at http://www.yambo-code.org/forum/viewtopic.php?f=35&t=1989&sid=c872a902409fc0ade4565f4f1371a919 --- yambopy/dbs/em1sdb.py | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/yambopy/dbs/em1sdb.py b/yambopy/dbs/em1sdb.py index f14e2d7f..04e3edf7 100644 --- a/yambopy/dbs/em1sdb.py +++ b/yambopy/dbs/em1sdb.py @@ -65,11 +65,10 @@ def __init__(self,save='.',em1s='.',filename='ndb.em1s',db1='ns.db1'): self.red_qpoints = car_red(self.car_qpoints,self.rlat) self.nqpoints = len(self.car_qpoints) - #are we usign coulomb cutoff? - # - # There is a bug here??? - # - #self.cutoff = "".join(database.variables['CUTOFF'][:][0]).strip() + try: + database.variables['CUTOFF'][:] + self.cutoff = str(database.variables['CUTOFF'][:][0],'UTF-8').strip() + except: IndexError #read fragments read_fragments=True From 267cf798dd7946ce55aa1c3abcaf3e02e32ec576 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 17 May 2021 18:59:21 +0200 Subject: [PATCH 248/497] elphondb - added possibility to read elph in a band range --- yambopy/dbs/elphondb.py | 55 +++++++++++++++++++++++++++++++---------- 1 file changed, 42 insertions(+), 13 deletions(-) diff --git a/yambopy/dbs/elphondb.py b/yambopy/dbs/elphondb.py index 7759b400..bdcad5e5 100644 --- a/yambopy/dbs/elphondb.py +++ b/yambopy/dbs/elphondb.py @@ -102,12 +102,12 @@ def read_eigenmodes(self): self.ph_eigenvectors[iq] = eigs_q[0,:,:,:] + eigs_q[1,:,:,:]*I database.close() - def read_elph(self,iq=-1,ik=-1,ib1=-1,ib2=-1,inu=-1,read_bare=False): + def read_elph(self,iq=-1,ik=-1,ib1=-1,ib2=-1,ib_rnge=None,inu=-1,read_bare=False): """ Driver to read electron-phonon matrix elements: - If no options are specified, read all calling read_elph_full - - If options (q) or (k,b1,b2) are specified, read the appropriate slice of the gkkp + - If options (q) or (k,b1,b2,b_range) are specified, read the appropriate slice of the gkkp - If read_bare=True is specified, read bare elph matrix elements if present """ @@ -115,20 +115,26 @@ def read_elph(self,iq=-1,ik=-1,ib1=-1,ib2=-1,inu=-1,read_bare=False): if read_bare: if self.are_bare_there: self.var_nm = 'ELPH_GKKP_BARE_Q' else: raise ValueError("The bare couplings are not present.") - - # Read a single q - if iq>-1: - if iq-1: + if not iq-1 and ib_rnge[1]-1 and ib2>-1 and ik>-1 ): - if ib1-1 and ib2>-1 ): - if ib1 Date: Sun, 6 Jun 2021 21:56:44 +0200 Subject: [PATCH 249/497] warning in syntax --- yambopy/recipes.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/yambopy/recipes.py b/yambopy/recipes.py index 127711e0..e0582082 100644 --- a/yambopy/recipes.py +++ b/yambopy/recipes.py @@ -349,7 +349,7 @@ def add_qp(output,add=[],substract=[],addimg=[],verbose=False): addimgf=[f.name for f in addimg] filenames = addf+subf+addimgf - if len(filenames) is 0: + if len(filenames) == 0: raise ValueError('No files passed to function.') @@ -686,4 +686,4 @@ def dimensions(array): else: outVar[:] = varin[:] - fout.close() \ No newline at end of file + fout.close() From 86634782a313b228bbffb61fcafee56cf9e811b3 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Tue, 8 Jun 2021 17:31:51 +0200 Subject: [PATCH 250/497] Bandplot scripts work for metals and print raw data as additional output --- command_line/band_plots.py | 30 ++++++++++++++++++++++++++---- command_line/generate_bands.py | 8 ++++++-- 2 files changed, 32 insertions(+), 6 deletions(-) diff --git a/command_line/band_plots.py b/command_line/band_plots.py index d1728c5b..dd28d149 100644 --- a/command_line/band_plots.py +++ b/command_line/band_plots.py @@ -15,9 +15,10 @@ - out_name: string to be attached to output file name - erange: energy window centered at Fermi level (single value in eV, None means all energies) - show: determine if plt.show() is called at the end + - print_data: if True, print plotted data in text format """ -def plot_driver(data,plt_type,out_name=None,erange=None,show=True): +def plot_driver(data,plt_type,out_name=None,erange=None,show=True,print_data=True): """ This function is like the __init__ function of a class. @@ -33,6 +34,25 @@ def plot_driver(data,plt_type,out_name=None,erange=None,show=True): if plt_type=='bands': data_to_plot = prefix,nkpoints,nbands,kstps,KPTs_labels,points,gaps,eigen electron_dispersion_plot(data_to_plot,out_name,erange,show) + if print_data: print_out_files(kstps,eigen,prefix,out_name) + +def print_out_files(kstps,eigen,prefix,out_nm): + """ + Print data as *.dat file + """ + + # Output name + if out_nm is not None: out_file_dat = "%s_%s.dat"%(prefix,out_nm) + else: out_file_dat = "%s_bands.dat"%prefix + + # Create array to print + Nk,Nb = eigen.shape + to_prnt = np.zeros((Nk,Nb+1)) + to_prnt[:,0] =kstps + to_prnt[:,1:]=eigen + + # Save array + np.savetxt(out_file_dat,to_prnt,fmt='%.6f') def electron_dispersion_plot(data,out_nm,erange,show): """ @@ -53,8 +73,10 @@ def electron_dispersion_plot(data,out_nm,erange,show): else: out_file_pdf = "%s_bands.pdf"%prefix # Initial preparations + if gaps[0]<1.e-6: yref=0. + else: yref=min(gaps) Nk,Nb = eigen.shape - ylims = np.array([min(gaps)-erange,min(gaps)+erange])/2. + ylims = np.array([yref-erange,yref+erange])/2. xlims = [kstps[0],kstps[-1]] for il in range(len(KPTs_labels)): if KPTs_labels[il]=='G': KPTs_labels[il]=r'$\Gamma$' @@ -89,7 +111,7 @@ def electron_dispersion_plot(data,out_nm,erange,show): while tick>ylims[0]: tick -=0.1 yticks.insert(0,tick) - yticklabels = [str(ytick) for ytick in yticks] + if l_yticks: yticklabels = [str(ytick) for ytick in yticks] ## xticks xticks = [0.]+KPTs xticklabels = KPTs_labels @@ -106,7 +128,7 @@ def electron_dispersion_plot(data,out_nm,erange,show): ax.set_xticklabels(xticklabels,size=20) ax.tick_params(direction='in',width=frame_linewidth,length=6,left=True,right=True) for point in KPTs[:-1]: ax.axvline(point,color='black',linewidth=frame_linewidth) - ax.axhline(min(gaps),color='gray',linestyle='--',linewidth=faint_linewidth) + if yref!=0.: ax.axhline(min(gaps),color='gray',linestyle='--',linewidth=faint_linewidth) ax.axhline(0,color='black',linewidth=faint_linewidth) # Draw plot diff --git a/command_line/generate_bands.py b/command_line/generate_bands.py index 51928ecf..9676d0e1 100644 --- a/command_line/generate_bands.py +++ b/command_line/generate_bands.py @@ -176,8 +176,12 @@ def setup_info(nKPTs,nkpt_per_direction,KPTs,KPT_lengths,nkpoints,nbands,points, print("nbands: %d"%nbands) if scissor is None: print("scissor shift: No") else: print("scissor shift: Yes") - print("direct band gap: %f eV"%gaps[0]) - print("indirect band gap: %f eV"%gaps[1]) + if gaps[0]>1.e-6: + print("direct band gap: %f eV"%gaps[0]) + print("indirect band gap: %f eV"%gaps[1]) + else: + print("direct band gap: %f eV"%gaps[0]) + print("This is a metal.") # Symmetry points info print("=== PLOT ===") From 758b143692d445be88f92b3272cf1bc1b44d2813 Mon Sep 17 00:00:00 2001 From: palful Date: Mon, 2 Aug 2021 14:47:50 +0200 Subject: [PATCH 251/497] Added command line option to update serial numbers: update_serial.py. Additionally, now module pyyaml is a requirement in setup.py. --- command_line/__init__.py | 1 + command_line/update_serial.py | 90 +++++++++++++++++++++++++++++++++++ scripts/yambopy | 28 +++++++++++ setup.py | 3 +- 4 files changed, 121 insertions(+), 1 deletion(-) create mode 100644 command_line/update_serial.py diff --git a/command_line/__init__.py b/command_line/__init__.py index b0c11595..9057c7dc 100644 --- a/command_line/__init__.py +++ b/command_line/__init__.py @@ -15,3 +15,4 @@ import command_line.generate_bands import command_line.band_plots import command_line.gkkp +import command_line.update_serial diff --git a/command_line/update_serial.py b/command_line/update_serial.py new file mode 100644 index 00000000..08d24551 --- /dev/null +++ b/command_line/update_serial.py @@ -0,0 +1,90 @@ +import os +from netCDF4 import * +from glob import glob +import argparse + +""" +Script to update serial numbers of yambo ndb.* databases in order to import them to new calculations. + +Inputs: + 1. --new_serial='path/to/folder/with/new/dbs' [e.g., the new SAVE] + 2. --old_serial='path/to/folder/with/old/dbs' [e.g., an old ndb.em1s] + +This script will prompt the user to go through with updating the dbs. +""" + +def get_serials(fldr): + """ + Identify the databases involved in the change and read their serial numbers + """ + ndbs_tmp = glob('%s/ndb.*'%fldr) + ndbs = [] + for ndb in ndbs_tmp: + if "fragment" not in ndb: ndbs.append(ndb) + + ndbs_target = [] + ndbs_values = [] + for ndb in ndbs: + dbs = Dataset(ndb) + if 'SERIAL_NUMBER' in dbs.variables: + ndbs_target.append(ndb) + serial = int(dbs['SERIAL_NUMBER'][0]) + ndbs_values.append(str(serial)) + dbs.close() + return ndbs_target, ndbs_values + +def prompt_user(new,old,check=False): + """ + Print info for the user and ask if they want to go through with the change + """ + new_fn,new_sn = get_serials(new) + old_fn,old_sn = get_serials(old) + SERIAL_NUMBER = new_sn[0] + print("Serial numbers found:") + print("=====================") + print(">> New databases:") + if '%s/ndb.gops'%new in new_fn: is_gops_there = True + else: is_gops_there = False + are_serials_equal = True + for sn in new_sn: + if sn != new_sn[0]: are_serials_equal = False + if not are_serials_equal: + if not is_gops_there: raise ValueError('Conflicting serial numbers in newer folder!') + else: print('Conflicting serial numbers in newere folder. The value of ndb.gops will be used.') + for i in range(len(new_fn)): + print('%s: %s'%(new_fn[i],new_sn[i])) + if is_gops_there and new_fn[i]=='%s/ndb.gops'%new: SERIAL_NUMBER = new_sn[i] + print("--------------") + print(">> Old databases:") + for i in range(len(old_fn)): print('%s: %s'%(old_fn[i],old_sn[i])) + print("--------------") + print("=====================") + if not check: + usr_inp = input("Serial number %s will be put in the old databases. Proceed ['y','n']? "%SERIAL_NUMBER) + if usr_inp != 'y': + print("Serial numbers not updated.") + exit(0) + else: + update_serial_numbers(SERIAL_NUMBER,old_fn) + print("Serial numbers updated. Check:") + prompt_user(new,old,check=True) + +def update_serial_numbers(SN,db_names): + """ + Edit the SERIAL_NUMBER variables in the old dbs + """ + for db_name in db_names: + dbs = Dataset(db_name,'r+') + dbs['SERIAL_NUMBER'][0] = float(SN) + dbs.close() + +if __name__ == "__main__": + parser = argparse.ArgumentParser(description='Updated serial numbers in yambo databases') + parser.add_argument('-new','--new_serial', type=str, default="./SAVE", help=' Path to folder with the newer databases (Default is ./SAVE)') + parser.add_argument('-old','--old_serial', type=str,help=' Path to folder with the older databases',required=True) + args = parser.parse_args() + + new_dir = args.new_serial + old_dir = args.old_serial + + prompt_user(new_dir,old_dir) diff --git a/scripts/yambopy b/scripts/yambopy index 59941ed1..8427d421 100755 --- a/scripts/yambopy +++ b/scripts/yambopy @@ -419,6 +419,33 @@ class SaveCmd(Cmd): #call generate_save generate_save.generate_save(database,nscf_dir,yambo_dir,scheduler) +class UpdtSrlNmbrCmd(Cmd): + """ + Script to update serial numbers of yambo ndb.* databases in order to import them to new calculations. + + Inputs: + 1. -new, --new_serial='path/to/folder/with/new/dbs' [e.g., the new SAVE] + 2. -old, --old_serial='path/to/folder/with/old/dbs' [e.g., an old ndb.em1s] + + This script will prompt the user to go through with updating the dbs. + """ + def __init__(self,args): + #check for args + if len(args) < 2: + print((self.__doc__)) + exit(0) + + parser = argparse.ArgumentParser(description='Updated serial numbers in yambo databases') + parser.add_argument('-new','--new_serial', type=str, default="./SAVE", help=' Path to folder with the newer databases (Default is ./SAVE)') + parser.add_argument('-old','--old_serial', type=str,help=' Path to folder with the older databases',required=True) + args = parser.parse_args(args) + + new_dir = args.new_serial + old_dir = args.old_serial + + #check dbs + update_serial.prompt_user(new_dir,old_dir) + class PlotBndStrCmd(Cmd): """ Script to produce band structure data and visualization from QE. @@ -495,6 +522,7 @@ class YambopyCmd(Cmd): 'save': SaveCmd, 'gkkp': GkkpCmd, 'bands': PlotBndStrCmd, + 'serial': UpdtSrlNmbrCmd, 'test': TestCmd} def __init__(self,*args): diff --git a/setup.py b/setup.py index e2039983..40bc60ec 100644 --- a/setup.py +++ b/setup.py @@ -22,6 +22,7 @@ "scipy", "netCDF4", "matplotlib", +"pyyaml", ] if __name__ == '__main__': @@ -30,7 +31,7 @@ description='Pre-Postprocessing and automatic workflows for Yambo (and Quantum Espresso).', author='Henrique Miranda, Alejandro Molina-Sánchez, Fulvio Paleari, Alexandre Morlet', author_email='fulvio.paleari90@gmail.com', - requires=['numpy','scipy','matplotlib','netCDF4'], + requires=['numpy','scipy','matplotlib','netCDF4','pyyaml'], scripts=['scripts/yambopy'], packages=packages_yambopy, install_requires=install_requires, From 803d42c9fd7dd38f85cad4af899249d1fd972b4e Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 25 Oct 2021 13:54:32 +0200 Subject: [PATCH 252/497] Yambopy now supports reading dipoles (ndb.dipoles) with yambo 5.X output format --- yambopy/dbs/dipolesdb.py | 25 ++++++++++++++++++++++++- 1 file changed, 24 insertions(+), 1 deletion(-) diff --git a/yambopy/dbs/dipolesdb.py b/yambopy/dbs/dipolesdb.py index 459ef439..fedaefc9 100644 --- a/yambopy/dbs/dipolesdb.py +++ b/yambopy/dbs/dipolesdb.py @@ -69,11 +69,33 @@ def normalize(self,electrons): def readDB(self,dip_type): """ The dipole matrix has the following indexes: - [nkpoints, 3, nspin, nbands conduction, nbands valence] + [nkpoints, cartesian directions, nspin, nbands conduction, nbands valence] """ + #check if output is in the old format + fragmentname = "%s_fragment_1"%(self.filename) + if os.path.isfile(fragmentname): return self.readDB_oldformat(dip_type) + self.dip_type = dip_type dipoles = np.zeros([self.nk_ibz,3,self.nbandsc,self.nbandsv],dtype=np.complex64) + database = Dataset(self.filename) + dip = np.squeeze(database.variables['DIP_%s'%(dip_type)]) + dip = (dip[:,:,:,:,0]+1j*dip[:,:,:,:,1]) # Read as nk,nv,nc,ir + dipoles = np.swapaxes(dip,1,3) # Swap indices as mentioned in the docstring + database.close() + + return dipoles + + def readDB_oldformat(self,dip_type): + """ + Legacy function for compatibility + + The dipole matrix has the following indexes: + [nkpoints, cartesian directions, nspin, nbands conduction, nbands valence] + """ + self.dip_type = dip_type + dipoles = np.zeros([self.nk_ibz,3,self.nbandsc,self.nbandsv],dtype=np.complex64) + #check dipole db format filename = "%s_fragment_1"%(self.filename) database = Dataset(filename) @@ -137,6 +159,7 @@ def expandDipoles(self,dipoles=None,field_dir=[1,0,0],field_dir3=[0,0,1]): nbands = self.min_band+self.nbands-1 #Note that P is Hermitian and iR anti-hermitian. + # [FP] Other possible dipole options (i.e., velocity gauge) to be checked. Treat them as not supported. if self.dip_type == 'P': factor = 1.0 else: From 9cb188bb7bac906c328eb343c08b27eb65281b53 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 25 Oct 2021 13:56:05 +0200 Subject: [PATCH 253/497] Yambopy now supports reading dipoles (ndb.dipoles) in new Yambo 5.X output format --- yambopy/dbs/dipolesdb.py | 25 ++++++++++++++++++++++++- 1 file changed, 24 insertions(+), 1 deletion(-) diff --git a/yambopy/dbs/dipolesdb.py b/yambopy/dbs/dipolesdb.py index 459ef439..fedaefc9 100644 --- a/yambopy/dbs/dipolesdb.py +++ b/yambopy/dbs/dipolesdb.py @@ -69,11 +69,33 @@ def normalize(self,electrons): def readDB(self,dip_type): """ The dipole matrix has the following indexes: - [nkpoints, 3, nspin, nbands conduction, nbands valence] + [nkpoints, cartesian directions, nspin, nbands conduction, nbands valence] """ + #check if output is in the old format + fragmentname = "%s_fragment_1"%(self.filename) + if os.path.isfile(fragmentname): return self.readDB_oldformat(dip_type) + self.dip_type = dip_type dipoles = np.zeros([self.nk_ibz,3,self.nbandsc,self.nbandsv],dtype=np.complex64) + database = Dataset(self.filename) + dip = np.squeeze(database.variables['DIP_%s'%(dip_type)]) + dip = (dip[:,:,:,:,0]+1j*dip[:,:,:,:,1]) # Read as nk,nv,nc,ir + dipoles = np.swapaxes(dip,1,3) # Swap indices as mentioned in the docstring + database.close() + + return dipoles + + def readDB_oldformat(self,dip_type): + """ + Legacy function for compatibility + + The dipole matrix has the following indexes: + [nkpoints, cartesian directions, nspin, nbands conduction, nbands valence] + """ + self.dip_type = dip_type + dipoles = np.zeros([self.nk_ibz,3,self.nbandsc,self.nbandsv],dtype=np.complex64) + #check dipole db format filename = "%s_fragment_1"%(self.filename) database = Dataset(filename) @@ -137,6 +159,7 @@ def expandDipoles(self,dipoles=None,field_dir=[1,0,0],field_dir3=[0,0,1]): nbands = self.min_band+self.nbands-1 #Note that P is Hermitian and iR anti-hermitian. + # [FP] Other possible dipole options (i.e., velocity gauge) to be checked. Treat them as not supported. if self.dip_type == 'P': factor = 1.0 else: From a23b2abc95d5363390af97d4f4f788405976308e Mon Sep 17 00:00:00 2001 From: palful Date: Mon, 8 Nov 2021 15:05:30 +0100 Subject: [PATCH 254/497] Updated save+elph workflow to work with custom grids in yambo 5.x --- command_line/gkkp.py | 19 ++++++++++++++++++- 1 file changed, 18 insertions(+), 1 deletion(-) diff --git a/command_line/gkkp.py b/command_line/gkkp.py index c2b39d98..0b8f0680 100644 --- a/command_line/gkkp.py +++ b/command_line/gkkp.py @@ -18,6 +18,17 @@ The SAVE folder is created in the directory where the script is launched! """ +def get_q_k_size(database,elph_save): + """ + Get number of k and q points in the (IBZ) grids + """ + # kpoints + db = Dataset(database+"/SAVE/ns.db1") + Nk = len(db.variables['K-POINTS'][:].T) + db.close() + # qpoints + Nq = len(glob('./elph_dir/s.dbph_0*')) + return Nq,Nk def generate_gkkp(database,qe_save,elph_save,y_dir,expand,scheduler): """ @@ -48,11 +59,17 @@ def generate_gkkp(database,qe_save,elph_save,y_dir,expand,scheduler): y1.write('%s/%s'%(database,filnm1)) yamboph_run = scheduler() if not os.path.islink('%s/elph_dir'%database): yamboph_run.add_command('cd %s ; ln -s %s . ; cd -'%(database,elph_save)) - yamboph_run.add_command('cd %s ; %s -F %s -J ./elph_dir ; cd -'%(database,yambo_ph,filnm1)) + # Check if a custom grid is used + Nk,Nq = get_q_k_size(database,elph_save) + # Regular grid + if Nk==Nq: yamboph_run.add_command('cd %s ; %s -F %s -J ./elph_dir ; cd -'%(database,yambo_ph,filnm1)) + # Custom grid + else: yamboph_run.add_command('cd %s ; %s -F %s ; cd -'%(database,yambo_ph,filnm1)) yamboph_run.run() yph = YamboIn.from_runlevel('-gkkp',executable=ypp_ph,filename=filnm2,folder=database) if expand: + if Nq!=Nk: yph.arguments.append('gkkp_db') yph.arguments.append('GkkpExpand') print(' expanding gkkp in the full BZ') yph['DBsPATH'] = "./elph_dir" From f5698f7661cf50a60e35eb8598467bc89a031a1b Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Thu, 25 Nov 2021 10:07:16 +0100 Subject: [PATCH 255/497] bug fixes in projwfc and pwxml --- qepy/projwfcxml.py | 151 +++++++++++++++++++++++++++++++++---------- qepy/pwxml.py | 17 +++-- tutorial/bn/gs_bn.py | 4 +- 3 files changed, 130 insertions(+), 42 deletions(-) diff --git a/qepy/projwfcxml.py b/qepy/projwfcxml.py index 05eda465..75263b7b 100644 --- a/qepy/projwfcxml.py +++ b/qepy/projwfcxml.py @@ -21,36 +21,57 @@ class ProjwfcXML(object): """ _proj_file = 'atomic_proj.xml' - def __init__(self,prefix,output_filename='projwfc.log',path='.'): + def __init__(self,prefix,output_filename='projwfc.log',path='.',qe_version='6.1'): """ Initialize the structure with the path where the atomic_proj.xml is """ - self.prefix = prefix - self.path = path + self.qe_version = qe_version + self.prefix = prefix + self.path = path self.datafile_xml = ET.parse( "%s/%s.save/%s"%(path, prefix, self._proj_file)).getroot() - #get nkpoints - self.nkpoints = int(self.datafile_xml.findall("HEADER/NUMBER_OF_K-POINTS")[0].text.strip()) - # Read the number of BANDS - self.nbands = int(self.datafile_xml.find("HEADER/NUMBER_OF_BANDS").text) - #get fermi - self.fermi = float(self.datafile_xml.find("HEADER/FERMI_ENERGY").text)*RytoeV - #get number of projections - self.nproj = int(self.datafile_xml.find("HEADER/NUMBER_OF_ATOMIC_WFC").text) - #get weights of kpoints projections - self.weights = list(map(float,self.datafile_xml.find("WEIGHT_OF_K-POINTS").text.split())) - #get number of spin components - self.spin_components = int(self.datafile_xml.find("HEADER/NUMBER_OF_SPIN_COMPONENTS").text) - #get kpoints - kpoints_lines = self.datafile_xml.find("K-POINTS").text.strip().split('\n') - kpoints_float = [ list(map(float, kline.split())) for kline in kpoints_lines ] - self.kpoints = np.array(kpoints_float) + print('Running projwfcxml for QE version %s' % qe_version) + + if self.qe_version=='6.7': + self.nbands = int( self.datafile_xml.findall("HEADER")[0].attrib['NUMBER_OF_BANDS'] ) + self.nkpoints = int( self.datafile_xml.findall("HEADER")[0].attrib['NUMBER_OF_K-POINTS'] ) + self.spin_components = int( self.datafile_xml.findall("HEADER")[0].attrib['NUMBER_OF_SPIN_COMPONENTS'] ) + self.nproj = int( self.datafile_xml.findall("HEADER")[0].attrib['NUMBER_OF_ATOMIC_WFC'] ) + self.fermi = float( self.datafile_xml.findall("HEADER")[0].attrib['FERMI_ENERGY'] )*RytoeV + #self.number_electrons = int( self.datafile_xml.findall("HEADER")[0].attrib['NUMBER_OF_ELECTRONS']) + else : + #get nkpoints + self.nkpoints = int(self.datafile_xml.findall("HEADER/NUMBER_OF_K-POINTS")[0].text.strip()) + # Read the number of BANDS + self.nbands = int(self.datafile_xml.find("HEADER/NUMBER_OF_BANDS").text) + #get fermi + self.fermi = float(self.datafile_xml.find("HEADER/FERMI_ENERGY").text)*RytoeV + #get number of projections + self.nproj = int(self.datafile_xml.find("HEADER/NUMBER_OF_ATOMIC_WFC").text) + #get weights of kpoints projections + self.weights = list(map(float,self.datafile_xml.find("WEIGHT_OF_K-POINTS").text.split())) + #get number of spin components + self.spin_components = int(self.datafile_xml.find("HEADER/NUMBER_OF_SPIN_COMPONENTS").text) + #get kpoints + + # What is the utility of all this? + #kpoints_lines = self.datafile_xml.find("K-POINTS").text.strip().split('\n') + #kpoints_float = [ list(map(float, kline.split())) for kline in kpoints_lines ] + #self.kpoints = np.array(kpoints_float) + + self.kpoints = self.get_kpoints() + + # Read Eigenvalues + if self.spin_components == 1: self.eigen = self.get_eigen() if self.spin_components == 2: self.eigen1,self.eigen2 = self.get_eigen() if self.spin_components == 4: self.eigen = self.get_eigen() + + # Read Atomic Oribtals Projections if self.spin_components == 1: self.proj = self.get_proj() if self.spin_components == 2: self.proj1,self.proj2 = self.get_proj() if self.spin_components == 4: self.proj = self.get_proj() + #here we open the ouput file of projwfc and get the quantum numbers of the orbitals try: f = open("%s/%s"%(path,output_filename),'r') @@ -94,7 +115,7 @@ def get_indexes(self): return proj def plot_eigen(self, ax, size=20, cmap=None, cmap2=None,color='r', color_2='b',path_kpoints=[], label_1=None, label_2=None, - selected_orbitals=[], selected_orbitals_2=[],bandmin=0,bandmax=None,alpha=1,size_projection=False): + selected_orbitals=[], selected_orbitals_2=[],bandmin=0,bandmax=None,alpha=1,size_projection=False,y_offset=0.0): """ Plot the band structure. The size of the points is the weigth of the selected orbitals. @@ -107,6 +128,7 @@ def plot_eigen(self, ax, size=20, cmap=None, cmap2=None,color='r', color_2='b',p Under development to include also colormap and a dictionary for the selection of the orbitals... """ + from numpy import arange # Careful with the path variable! I am changing this variable to path_kpoints # Check we are not breaking the code some where import matplotlib.pyplot as plt @@ -119,10 +141,15 @@ def plot_eigen(self, ax, size=20, cmap=None, cmap2=None,color='r', color_2='b',p #Colormap if cmap: - color_map = plt.get_cmap(cmap) + color_map = plt.get_cmap(cmap) + else: + color_map = plt.get_cmap('rainbow') if cmap2: color_map2 = plt.get_cmap(cmap2) + else: + color_map2 = plt.get_cmap('rainbow') + # Fix here #get kpoint_dists kpoints_dists = calculate_distances(self.kpoints) @@ -136,7 +163,7 @@ def plot_eigen(self, ax, size=20, cmap=None, cmap2=None,color='r', color_2='b',p for t in ticks: ax.axvline(kpoints_dists[t],c='k',lw=2) ax.axhline(0,c='k') - + if selected_orbitals_2: # No spin or full spinor if self.spin_components == 1 or self.spin_components == 4: @@ -144,18 +171,19 @@ def plot_eigen(self, ax, size=20, cmap=None, cmap2=None,color='r', color_2='b',p w_rel = self.get_relative_weight(selected_orbitals=selected_orbitals, selected_orbitals_2=selected_orbitals_2) #plot bands for fixed size for ib in range(bandmin,bandmax): - eig = self.eigen[:,ib] - self.fermi + eig = self.eigen[:,ib] - self.fermi + y_offset if size_projection==True: cax = ax.scatter(kpoints_dists,eig,s=size[:,ib],c=w_rel[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1,rasterized=True,zorder=2) else: cax = ax.scatter(kpoints_dists,eig,s=size,c=w_rel[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1,rasterized=True,zorder=2) + #plt.plot(kpoints_dists,eig,'r-')#,s=size,c=w_rel[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1,rasterized=True,zorder=2) # Spin polarized if self.spin_components == 2: w_rel_up, w_rel_dw = self.get_relative_weight(selected_orbitals=selected_orbitals, selected_orbitals_2=selected_orbitals_2) #plot bands for fixed size for ib in range(bandmin,bandmax): - eig = self.eigen[:,ib] - self.fermi + eig = self.eigen[:,ib] - self.fermi + y_offset if size_projection==True: cax = ax.scatter(kpoints_dists,eig,s=size[:,ib],c=w_rel[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1,rasterized=True,zorder=2) else: @@ -178,10 +206,12 @@ def plot_eigen(self, ax, size=20, cmap=None, cmap2=None,color='r', color_2='b',p else: # if self.spin_components == 1: #plot bands for a varying size + print('spin non-polarized') w_proj = self.get_weights(selected_orbitals=selected_orbitals) for ib in range(bandmin,bandmax): - eig = self.eigen[:,ib] - self.fermi + eig = self.eigen[:,ib] - self.fermi + y_offset cax = ax.scatter(kpoints_dists,eig,s=w_proj[:,ib]*size,c=color,edgecolors='none',alpha=alpha,label=label_1,rasterized=True,zorder=2) + #cax = ax.scatter(kpoints_dists,eig,s=1.0,c=color,edgecolors='none',alpha=alpha,label=label_1,rasterized=True,zorder=2) # # if self.spin_components == 2: # #plot bands for a varying size @@ -249,6 +279,22 @@ def get_relative_weight(self,selected_orbitals=[],selected_orbitals_2=[],bandmin w_rel2[ik,ib] = a2/(a2+b2) return w_rel1, w_rel2 + def get_kpoints(self): + + if self.qe_version == '6.1': + kpoints = [] + k_aux = list( self.datafile_xml.find("K-POINTS").text.split() ) + for ik in range(self.nkpoints): + kpoints.append([float(k_aux[ik*3]),float(k_aux[ik*3+1]),float(k_aux[ik*3+2])]) + + elif self.qe_version == '6.7': + kpoints = [] + datafile_xml = self.datafile_xml + for word in self.datafile_xml.findall("EIGENSTATES/K-POINT"): + kpoints.append( list( map(float, word.text.split()) ) ) + + return kpoints + def get_eigen(self): """ Return eigenvalues """ @@ -260,11 +306,22 @@ def get_eigen(self): # No spin polarized if self.spin_components == 1 or self.spin_components == 4: - for ik in range(self.nkpoints): - eigen.append( list(map(float, self.datafile_xml.find("EIGENVALUES/K-POINT.%d/EIG"%(ik+1)).text.split() ))) - self.eigen = np.array(eigen)*RytoeV + if self.qe_version == '6.7': + eigen = [ list( map(float, word.text.split())) for word in self.datafile_xml.findall("EIGENSTATES/E") ] + + self.eigen = np.array(eigen)*RytoeV + return self.eigen - return self.eigen + if self.qe_version == '6.1': + + for ik in range(self.nkpoints): + eigen.append( list(map(float, self.datafile_xml.find("EIGENVALUES/K-POINT.%d/EIG"%(ik+1)).text.split()))) # version before 6.7 + self.eigen = np.array(eigen)*RytoeV + return self.eigen + #exit() + #eigen.append( list(map(float, self.datafile_xml.find("EIGENSTATES/E"%(ik+1)).text.split()))) # version 6.7 + #exit() + #exit() # Spin polarized if self.spin_components == 2: @@ -291,12 +348,33 @@ def get_proj(self): if self.spin_components == 1 or self.spin_components == 4: - for ik in range(self.nkpoints): - for ip in range(self.nproj): - projlist = self.datafile_xml.find("PROJECTIONS/K-POINT.%d/ATMWFC.%d" % (ik+1,ip+1) ).text.splitlines()[1:-1] - proj[ik,ip] = [ (lambda x,y: complex(float(x),float(y)))(*c.split(',')) for c in projlist ] - self.proj = np.array(proj) - return proj + # version 6.1 + if self.qe_version == '6.1': + for ik in range(self.nkpoints): + for ip in range(self.nproj): + projlist = self.datafile_xml.find("PROJECTIONS/K-POINT.%d/ATMWFC.%d" % (ik+1,ip+1) ).text.splitlines()[1:-1] + proj[ik,ip] = [ (lambda x,y: complex(float(x),float(y)))(*c.split(',')) for c in projlist ] + + self.proj = np.array(proj) + + return proj + + # version 6.7 + elif self.qe_version == '6.7': + data_atomic_wfc = self.datafile_xml.findall("EIGENSTATES/PROJS/ATOMIC_WFC") + for ik in range(self.nkpoints): + for ip in range(self.nproj): + i_data = ik*self.nproj + ip + projlist = data_atomic_wfc[i_data].text.splitlines()[1:-1] + atom_aux = [] + for c in projlist: + z = float(c.split()[0]) + 1.0j*float(c.split()[1]) + atom_aux.append(z) + proj[ik,ip] = atom_aux + + self.proj = np.array(proj) + + return proj if self.spin_components == 2: proj1 = zeros([self.nkpoints,self.nproj,self.nbands],dtype=complex) @@ -308,8 +386,11 @@ def get_proj(self): projlist2 = self.datafile_xml.find("PROJECTIONS/K-POINT.%d/SPIN.2/ATMWFC.%d" % (ik+1,ip+1) ).text.splitlines()[1:-1] proj1[ik,ip] = [ (lambda x,y: complex(float(x),float(y)))(*c.split(',')) for c in projlist1 ] proj2[ik,ip] = [ (lambda x,y: complex(float(x),float(y)))(*c.split(',')) for c in projlist2 ] + self.proj1 = np.array(proj1) + self.proj2 = np.array(proj2) + return proj1, proj2 diff --git a/qepy/pwxml.py b/qepy/pwxml.py index 62319a27..cc4f0e0c 100644 --- a/qepy/pwxml.py +++ b/qepy/pwxml.py @@ -316,6 +316,8 @@ def plot_eigen_ax(self,ax,path_kpoints=[],xlim=(),ylim=(),color='r',**kwargs): # Careful with variable path. I am substituting vy path_kpoints # To be done in all the code (and in the tutorials) # + # argurments: + # ls: linestyle if path_kpoints: if isinstance(path_kpoints,Path): path_kpoints = path_kpoints.get_indexes() @@ -324,9 +326,10 @@ def plot_eigen_ax(self,ax,path_kpoints=[],xlim=(),ylim=(),color='r',**kwargs): ax.set_xticklabels( path_labels ) ax.set_ylabel('E (eV)') - ls = kwargs.pop('ls',1) + ls = kwargs.pop('ls','solid') lw = kwargs.pop('lw',1) - + y_offset = kwargs.pop('y_offset',0.0) + print(y_offset) #get kpoint_dists kpoints_dists = calculate_distances(self.kpoints) ticks, labels = list(zip(*path_kpoints)) @@ -346,13 +349,17 @@ def plot_eigen_ax(self,ax,path_kpoints=[],xlim=(),ylim=(),color='r',**kwargs): for ib in range(self.nbands_up): ax.plot(kpoints_dists,eigen1[:,ib]*HatoeV - self.fermi*HatoeV, '%s-'%color, lw=2, zorder=1) - ax.plot(kpoints_dists,eigen1[:,ib+self.nbands_up]*HatoeV - self.fermi*HatoeV, 'b-', lw=2, zorder=1) + ax.plot(kpoints_dists,eigen1[:,ib+self.nbands_up]*HatoeV + - self.fermi*HatoeV+y_offset, 'b-', lw=2, zorder=1) + # Case: Non spin polarization else: eigen1 = np.array(self.eigen1) for ib in range(self.nbands): - ax.plot(kpoints_dists,eigen1[:,ib]*HatoeV - self.fermi*HatoeV, '%s-'%color, lw=lw, zorder =1,linestyle=ls) + ax.plot(kpoints_dists,eigen1[:,ib]*HatoeV + - self.fermi*HatoeV+y_offset, + color=color, linestyle=ls ,zorder =1) #plot options if xlim: ax.set_xlim(xlim) @@ -475,7 +482,7 @@ def write_eigen(self,fmt='gnuplot'): f = open('%s.dat'%self.prefix,'w') for ib in range(self.nbands): for ik in range(self.nkpoints): - f.write("%.1lf %.4lf \n " % (ik,self.eigen[ik][ib]*HatoeV) ) + f.write("%.1lf %.4lf \n " % (ik,self.eigen1[ik][ib]*HatoeV) ) f.write("\n") f.close() else: diff --git a/tutorial/bn/gs_bn.py b/tutorial/bn/gs_bn.py index 85d7eb37..b2a480ac 100644 --- a/tutorial/bn/gs_bn.py +++ b/tutorial/bn/gs_bn.py @@ -158,11 +158,11 @@ def run_projection(show=True): projwfc.write(folder='bands') projwfc.run(folder='bands') #read xml file - projection = ProjwfcXML(prefix='bn',path='bands') + projection = ProjwfcXML(prefix='bn',path='bands',qe_version='6.7') n_atom = range(16) b_atom = range(16,32) ax = plt.subplot(1,1,1) - cax = projection.plot_eigen(ax,path=p,selected_orbitals=b_atom,selected_orbitals_2=n_atom,size=40,cmap='seismic') + cax = projection.plot_eigen(ax,path_kpoints=p,selected_orbitals=b_atom,selected_orbitals_2=n_atom,size=40,cmap='seismic') plt.colorbar(cax) if show: plt.show() From 9d0d91fddc362b590b7faec7053865308ee70f4d Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Thu, 25 Nov 2021 11:51:22 +0100 Subject: [PATCH 256/497] fix with character in setup --- setup.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/setup.py b/setup.py index 40bc60ec..0b46bb9e 100644 --- a/setup.py +++ b/setup.py @@ -29,7 +29,7 @@ setup(name='yambopy', version='1', description='Pre-Postprocessing and automatic workflows for Yambo (and Quantum Espresso).', - author='Henrique Miranda, Alejandro Molina-Sánchez, Fulvio Paleari, Alexandre Morlet', + author='Henrique Miranda, Alejandro Molina-Sanchez, Fulvio Paleari, Alexandre Morlet', author_email='fulvio.paleari90@gmail.com', requires=['numpy','scipy','matplotlib','netCDF4','pyyaml'], scripts=['scripts/yambopy'], From e97df30ef32040240fb14e8bd9d624ef3f9242f7 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Thu, 25 Nov 2021 11:55:19 +0100 Subject: [PATCH 257/497] fix name --- setup.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/setup.py b/setup.py index 0b46bb9e..b68bf15a 100644 --- a/setup.py +++ b/setup.py @@ -29,7 +29,7 @@ setup(name='yambopy', version='1', description='Pre-Postprocessing and automatic workflows for Yambo (and Quantum Espresso).', - author='Henrique Miranda, Alejandro Molina-Sanchez, Fulvio Paleari, Alexandre Morlet', + author='Henrique Miranda, Alejandro Molina Sanchez, Fulvio Paleari, Alexandre Morlet', author_email='fulvio.paleari90@gmail.com', requires=['numpy','scipy','matplotlib','netCDF4','pyyaml'], scripts=['scripts/yambopy'], From 848bd67f0290ad550bf50170e757a7b29247672a Mon Sep 17 00:00:00 2001 From: Davide Romanin <64588659+DromaninCM@users.noreply.github.com> Date: Mon, 29 Nov 2021 16:52:51 +0100 Subject: [PATCH 258/497] Added class to excitondb.py Added class which reads BSE kernel and weighs it according to exciton wavefunction --- yambopy/dbs/excitondb.py | 77 ++++++++++++++++++++++++++++++++++++++++ 1 file changed, 77 insertions(+) diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index 0dff48ac..23cf3317 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -823,3 +823,80 @@ def get_string(self,mark="="): def __str__(self): return self.get_string() + + class YamboBSEKernelDB(YamboSaveDB): + """ Read the BSE Kernel database from yambo + """ + def __init__(self,lattice,kernel): + if not isinstance(lattice,YamboLatticeDB): + raise ValueError('Invalid type for lattice argument. It must be YamboLatticeDB') + #print(lattice) + self.lattice = lattice + self.kernel = kernel + + @classmethod + def from_db_file(cls,lattice,filename='ndb.BS_PAR_Q1',folder='.'): + """ initialize this class from a file + """ + path_filename = os.path.join(folder,filename) + if not os.path.isfile(path_filename): + raise FileNotFoundError("File %s not found in YamboExcitonDB"%path_filename) + + with Dataset(path_filename) as database: + if 'BSE_RESONANT' in database.variables: + ker = database.variables['BSE_RESONANT'][:] + ker = ker[:,:,0] + ker[:,:,1]*I + kernel = ker + + return cls(lattice,kernel) + + def get_kernel_value(q,excitons,yker,yexc): + """get value of the kernel weighted by selected exciton wf""" + """K = sum_{kcv,kkccvv}(A^l_{kkccvv}*A^l_{kcv})""" + """K = sum_{t,tt}(A^l_{tt}*A^l_{t})""" + """where t->kcv according to table""" + # Initialize the value of the kernel to zero + K = np.zeros(len(excitons),dtype=np.complex_) + Kr = np.zeros((1,2*len(excitons)+1),dtype=np.float_) + Kr[0,0] = q + + # Generate a square matrix from the lower triangular one + z = np.transpose(np.tril(yker.kernel.data))+np.tril(yker.kernel.data) + for i in range (0,len(z)): + z[i,i] = z[i,i]/2 + + # Compute + for exciton in excitons: + #get the eigenstate + eivec = yexc.eigenvectors[exciton-1] + + #compute avarage kernel + for t,kcv in enumerate(yexc.table): + for tt,kkccvv in enumerate(yexc.table): + K[exciton-1] += np.vdot(yexc.eigenvectors[exciton-1,tt],yexc.eigenvectors[exciton-1,t])*z[tt,t] + Kr[0,2*(exciton-1)+1] = K[exciton-1].real + Kr[0,2*exciton] = K[exciton-1].imag + + + return Kr + + def get_kernel_value_bands(size,bands,yker,yexc): + """get value of the kernel for specified set of bands""" + + # Generate a square matrix from the lower triangular one + z = np.transpose(np.tril(yker.kernel.data))+np.tril(yker.kernel.data) + for i in range (0,len(z)): + z[i,i] = z[i,i]/2 + + W = np.zeros((size,size),dtype=np.complex) + + #compute avarage kernel + for t,kcv in enumerate(yexc.table): + k,c,v,flag1,flag2 = kcv + if c==bands[0] and v==bands[1] : + for tt,kkccvv in enumerate(yexc.table): + kk,cc,vv,fflag1,fflag2 = kkccvv + if cc==bands[0] and vv==bands[1] : + W[k-1,kk-1] = z[tt,t] + + return W From 43c1d781234b931a7ea126b56b07f3fd11cd84c9 Mon Sep 17 00:00:00 2001 From: Davide Romanin <64588659+DromaninCM@users.noreply.github.com> Date: Mon, 29 Nov 2021 16:55:23 +0100 Subject: [PATCH 259/497] Create compute_BSE_Kernel.py --- scripts/compute_BSE_Kernel.py | 56 +++++++++++++++++++++++++++++++++++ 1 file changed, 56 insertions(+) create mode 100644 scripts/compute_BSE_Kernel.py diff --git a/scripts/compute_BSE_Kernel.py b/scripts/compute_BSE_Kernel.py new file mode 100644 index 00000000..7cdfee99 --- /dev/null +++ b/scripts/compute_BSE_Kernel.py @@ -0,0 +1,56 @@ +# Copyright (C) 2021 Davide Romanin +# All rights reserved. +# +# This file is part of yambopy +# +import os +import numpy as np +from yambopy import * + + +# Lattice information +lat = YamboLatticeDB.from_db_file(filename='./ns.db1') + +Q = range(1,52) + +f = open('Singlet_exchange.dat', 'w') +f.write("#q Re[i] Im[i], with i running over exciton states\n") +f.close() +g = open('Singlet_direct.dat', 'w') +g.write("#q Re[i] Im[i], with i running over exciton states\n") +g.close() +h = open('Triplet_direct.dat', 'w') +h.write("#q Re[i] Im[i], with i running over exciton states\n") +h.close() + +for q in Q: + f = open('Singlet_exchange.dat', 'a') + g = open('Singlet_direct.dat', 'a') + h = open('Triplet_direct.dat', 'a') + # Singlet Exciton database read from db file + ySing = YamboExcitonDB.from_db_file(lat,filename='ndb.BS_diago_Q'+str(q),folder='./BSE_Singlet') + # Triplet Exciton database read from db file + yTrip = YamboExcitonDB.from_db_file(lat,filename='ndb.BS_diago_Q'+str(q),folder='./BSE_Triplet') + + # BSE Exchange Interaction read from db file + yExchange = YamboBSEKernelDB.from_db_file(lat,filename='ndb.BS_PAR_Q'+str(q),folder='./BSE_Exchange_only') + # BSE Direct Interaction read from db file + yDirect = YamboBSEKernelDB.from_db_file(lat,filename='ndb.BS_PAR_Q'+str(q),folder='./BSE_Triplet') + + + # List of excitons to be analised + states = [1,2] + + Vs = YamboBSEKernelDB.get_kernel_value(q,states,yExchange,ySing) + Ws = YamboBSEKernelDB.get_kernel_value(q,states,yDirect,ySing) + np.savetxt(f, Vs) + np.savetxt(g, Ws) + + + Wt = YamboBSEKernelDB.get_kernel_value(q,states,yDirect,yTrip) + np.savetxt(h, Wt) + + h.close() + g.close() + f.close() + print("Q=%i : Done\n" %(q)) From 77903f903851a454a9423ac8272ef9d4567479d8 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Fri, 3 Dec 2021 09:45:07 +0100 Subject: [PATCH 260/497] Fixes for bsekerneldb --- scripts/compute_BSE_Kernel.py | 56 --------------- yambopy/__init__.py | 3 + yambopy/dbs/bsekerneldb.py | 124 ++++++++++++++++++++++++++++++++++ yambopy/dbs/excitondb.py | 78 +-------------------- 4 files changed, 128 insertions(+), 133 deletions(-) delete mode 100644 scripts/compute_BSE_Kernel.py create mode 100644 yambopy/dbs/bsekerneldb.py diff --git a/scripts/compute_BSE_Kernel.py b/scripts/compute_BSE_Kernel.py deleted file mode 100644 index 7cdfee99..00000000 --- a/scripts/compute_BSE_Kernel.py +++ /dev/null @@ -1,56 +0,0 @@ -# Copyright (C) 2021 Davide Romanin -# All rights reserved. -# -# This file is part of yambopy -# -import os -import numpy as np -from yambopy import * - - -# Lattice information -lat = YamboLatticeDB.from_db_file(filename='./ns.db1') - -Q = range(1,52) - -f = open('Singlet_exchange.dat', 'w') -f.write("#q Re[i] Im[i], with i running over exciton states\n") -f.close() -g = open('Singlet_direct.dat', 'w') -g.write("#q Re[i] Im[i], with i running over exciton states\n") -g.close() -h = open('Triplet_direct.dat', 'w') -h.write("#q Re[i] Im[i], with i running over exciton states\n") -h.close() - -for q in Q: - f = open('Singlet_exchange.dat', 'a') - g = open('Singlet_direct.dat', 'a') - h = open('Triplet_direct.dat', 'a') - # Singlet Exciton database read from db file - ySing = YamboExcitonDB.from_db_file(lat,filename='ndb.BS_diago_Q'+str(q),folder='./BSE_Singlet') - # Triplet Exciton database read from db file - yTrip = YamboExcitonDB.from_db_file(lat,filename='ndb.BS_diago_Q'+str(q),folder='./BSE_Triplet') - - # BSE Exchange Interaction read from db file - yExchange = YamboBSEKernelDB.from_db_file(lat,filename='ndb.BS_PAR_Q'+str(q),folder='./BSE_Exchange_only') - # BSE Direct Interaction read from db file - yDirect = YamboBSEKernelDB.from_db_file(lat,filename='ndb.BS_PAR_Q'+str(q),folder='./BSE_Triplet') - - - # List of excitons to be analised - states = [1,2] - - Vs = YamboBSEKernelDB.get_kernel_value(q,states,yExchange,ySing) - Ws = YamboBSEKernelDB.get_kernel_value(q,states,yDirect,ySing) - np.savetxt(f, Vs) - np.savetxt(g, Ws) - - - Wt = YamboBSEKernelDB.get_kernel_value(q,states,yDirect,yTrip) - np.savetxt(h, Wt) - - h.close() - g.close() - f.close() - print("Q=%i : Done\n" %(q)) diff --git a/yambopy/__init__.py b/yambopy/__init__.py index 2bbd9823..9a3a5b60 100644 --- a/yambopy/__init__.py +++ b/yambopy/__init__.py @@ -20,6 +20,8 @@ - YamboElectronsDB: read the electronic states from ns.db1 - YamboQPDB: read the quasiparticle energies db ndb.QP - YamboGreenDB: read the green's functions calculated using yambo + - YamboExcitonsDB: read excitonic properties from a BSE calculation + - YamboKernelDB: read excitonic kernel in transition space bse - YamboExcitonWaveFunctionXSF: read the excitonic @@ -56,6 +58,7 @@ class yambopyenv(): from yambopy.dbs.excitondb import * from yambopy.dbs.wfdb import * from yambopy.dbs.elphondb import * +from yambopy.dbs.bsekerneldb import * #input/output files from yambopy.io.inputfile import * diff --git a/yambopy/dbs/bsekerneldb.py b/yambopy/dbs/bsekerneldb.py new file mode 100644 index 00000000..c3e7270b --- /dev/null +++ b/yambopy/dbs/bsekerneldb.py @@ -0,0 +1,124 @@ +# Author: Davide Romanin, FP +# +# This file is part of the yambopy project +# +import os +from yambopy import * +from yambopy.units import * +from itertools import product + +class YamboBSEKernelDB(YamboSaveDB): + """ Read the BSE Kernel database from yambo. + It reads where K is the kernel and t_i transition indices. + + Can only be used if yambo is run with parallel IO. + + Only supports "RESONANT" case for BSE calculation. + TODO: support more cases + """ + def __init__(self,lattice,excitons,kernel,ker): + if not isinstance(lattice,YamboLatticeDB): + raise ValueError('Invalid type for lattice argument. It must be YamboLatticeDB') + if not isinstance(excitons,YamboExcitonDB): + raise ValueError('Invalid type for exciton argument. It must be YamboExcitonDB') + + self.lattice = lattice + self.excitons = excitons + self.kernel = kernel + self.ker = ker + + @classmethod + def from_db_file(cls,lattice,excitons,Qpt=1,folder='.'): + """ initialize this class from a ndb.BS_PAR_Q# file + """ + filename='ndb.BS_PAR_Q%d'%Qpt + path_filename = os.path.join(folder,filename) + if not os.path.isfile(path_filename): + raise FileNotFoundError("File %s not found in YamboExcitonDB"%path_filename) + + with Dataset(path_filename) as database: + if 'BSE_RESONANT' in database.variables: + # Read as transposed since dimension in netCDF are inverted + reker, imker = database.variables['BSE_RESONANT'][:].T + ker = reker + imker*I + # Transform the triangular matrix in a square one + kernel = np.transpose(np.triu(ker.data))+np.triu(ker.data) + kernel[np.diag_indices(len(kernel))]*=0.5 + else: + raise ValueError('Only BSE_RESONANT case supported so far') + + return cls(lattice,excitons,kernel,ker) + + @property + def ntransitions(self): return len(self.kernel) + + def consistency_BSE_BSK(self): + """ Check that exciton and kernel dbs are consistent + """ + if self.excitons.nexcitons != self.ntransitions: + raise ValueError('Exciton and transition spaces have different dimensions!') + if self.excitons.ntransitions != self.ntransitions: + raise ValueError('Mismatch in ntransitions between ExcitonDB and BSEkernelDB!') + + def get_kernel_exciton_basis(self): + """ Switch from transition |tq>=|kc,k-qv> to excitonic |lq> basis. + In this basis the kernel is diagonal. + + = sum_{t,t'}( ) + = sum_{t,t'}( (A^l_t)^* K_tt' A^l_t' ) + + Here t->kcv according to table from YamboExcitonDB database + """ + + kernel = self.kernel + Nstates = self.ntransitions + eivs = self.excitons.eigenvectors + self.consistency_BSE_BSK() + + # Basis transformation + kernel_exc_basis = np.zeros(Nstates,dtype=np.complex_) + for il in range(Nstates): + kernel_exc_basis[il] = np.dot( np.conj(eivs[il]), np.dot(kernel,eivs[il]) ) + + return kernel_exc_basis + + def get_kernel_value_bands(self,bands):#size,bands,yker,yexc): + """ Get value of kernel matrix elements + as a function of k in BZ for fixed c,v bands: + + K_cv(k,p) = + + bands = [iv,ic] (NB: enumerated starting from one instead of zero) + """ + table = self.excitons.table + nk = self.lattice.nkpoints + kernel = self.kernel + self.consistency_BSE_BSK() + + if bands[0] not in table[:,1] or bands[1] not in table[:,2]: + raise ValueError('Band indices not matching available transitions') + + # Wcv defined on the full BZ (only a subset will be filled) + Wcv = np.zeros((nk,nk),dtype=np.complex) + # Find indices where selected valence band appears + t_v = np.where(table[:,1]==bands[0])[0] + # Among those, find subset of indices where conduction band also appears + t_vc = np.where(table[t_v][:,2]==bands[1])[0] + + # Iterate only on the subset + for it1_subset, it2_subset in product(t_vc,repeat=2): + ik = table[it1_subset][0] + ip = table[it2_subset][0] + Wcv[ik-1,ip-1] = kernel[it1_subset,it2_subset] + + return Wcv + + def get_string(self,mark="="): + lines = []; app = lines.append + app( marquee(self.__class__.__name__,mark=mark) ) + app( "kernel mode: RESONANT" ) + app( "number of transitions: %d"%self.ntransitions ) + return '\n'.join(lines) + + def __str__(self): + return self.get_string() diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index 23cf3317..2e311acd 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -823,80 +823,4 @@ def get_string(self,mark="="): def __str__(self): return self.get_string() - - class YamboBSEKernelDB(YamboSaveDB): - """ Read the BSE Kernel database from yambo - """ - def __init__(self,lattice,kernel): - if not isinstance(lattice,YamboLatticeDB): - raise ValueError('Invalid type for lattice argument. It must be YamboLatticeDB') - #print(lattice) - self.lattice = lattice - self.kernel = kernel - - @classmethod - def from_db_file(cls,lattice,filename='ndb.BS_PAR_Q1',folder='.'): - """ initialize this class from a file - """ - path_filename = os.path.join(folder,filename) - if not os.path.isfile(path_filename): - raise FileNotFoundError("File %s not found in YamboExcitonDB"%path_filename) - - with Dataset(path_filename) as database: - if 'BSE_RESONANT' in database.variables: - ker = database.variables['BSE_RESONANT'][:] - ker = ker[:,:,0] + ker[:,:,1]*I - kernel = ker - - return cls(lattice,kernel) - - def get_kernel_value(q,excitons,yker,yexc): - """get value of the kernel weighted by selected exciton wf""" - """K = sum_{kcv,kkccvv}(A^l_{kkccvv}*A^l_{kcv})""" - """K = sum_{t,tt}(A^l_{tt}*A^l_{t})""" - """where t->kcv according to table""" - # Initialize the value of the kernel to zero - K = np.zeros(len(excitons),dtype=np.complex_) - Kr = np.zeros((1,2*len(excitons)+1),dtype=np.float_) - Kr[0,0] = q - - # Generate a square matrix from the lower triangular one - z = np.transpose(np.tril(yker.kernel.data))+np.tril(yker.kernel.data) - for i in range (0,len(z)): - z[i,i] = z[i,i]/2 - - # Compute - for exciton in excitons: - #get the eigenstate - eivec = yexc.eigenvectors[exciton-1] - - #compute avarage kernel - for t,kcv in enumerate(yexc.table): - for tt,kkccvv in enumerate(yexc.table): - K[exciton-1] += np.vdot(yexc.eigenvectors[exciton-1,tt],yexc.eigenvectors[exciton-1,t])*z[tt,t] - Kr[0,2*(exciton-1)+1] = K[exciton-1].real - Kr[0,2*exciton] = K[exciton-1].imag - - - return Kr - - def get_kernel_value_bands(size,bands,yker,yexc): - """get value of the kernel for specified set of bands""" - - # Generate a square matrix from the lower triangular one - z = np.transpose(np.tril(yker.kernel.data))+np.tril(yker.kernel.data) - for i in range (0,len(z)): - z[i,i] = z[i,i]/2 - - W = np.zeros((size,size),dtype=np.complex) - - #compute avarage kernel - for t,kcv in enumerate(yexc.table): - k,c,v,flag1,flag2 = kcv - if c==bands[0] and v==bands[1] : - for tt,kkccvv in enumerate(yexc.table): - kk,cc,vv,fflag1,fflag2 = kkccvv - if cc==bands[0] and vv==bands[1] : - W[k-1,kk-1] = z[tt,t] - - return W + \ No newline at end of file From 29bdedf7782908540826fd063b4a01a38bf69df1 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Tue, 7 Dec 2021 10:28:51 +0100 Subject: [PATCH 261/497] Fixes to bsekerneldb --- yambopy/dbs/bsekerneldb.py | 37 +++++++++++++++++-------------------- 1 file changed, 17 insertions(+), 20 deletions(-) diff --git a/yambopy/dbs/bsekerneldb.py b/yambopy/dbs/bsekerneldb.py index c3e7270b..5c37fdc2 100644 --- a/yambopy/dbs/bsekerneldb.py +++ b/yambopy/dbs/bsekerneldb.py @@ -16,19 +16,15 @@ class YamboBSEKernelDB(YamboSaveDB): Only supports "RESONANT" case for BSE calculation. TODO: support more cases """ - def __init__(self,lattice,excitons,kernel,ker): + def __init__(self,lattice,kernel): if not isinstance(lattice,YamboLatticeDB): raise ValueError('Invalid type for lattice argument. It must be YamboLatticeDB') - if not isinstance(excitons,YamboExcitonDB): - raise ValueError('Invalid type for exciton argument. It must be YamboExcitonDB') self.lattice = lattice - self.excitons = excitons self.kernel = kernel - self.ker = ker @classmethod - def from_db_file(cls,lattice,excitons,Qpt=1,folder='.'): + def from_db_file(cls,lattice,Qpt=1,folder='.'): """ initialize this class from a ndb.BS_PAR_Q# file """ filename='ndb.BS_PAR_Q%d'%Qpt @@ -47,33 +43,33 @@ def from_db_file(cls,lattice,excitons,Qpt=1,folder='.'): else: raise ValueError('Only BSE_RESONANT case supported so far') - return cls(lattice,excitons,kernel,ker) + return cls(lattice,kernel) @property def ntransitions(self): return len(self.kernel) - def consistency_BSE_BSK(self): + def consistency_BSE_BSK(self,excitons): """ Check that exciton and kernel dbs are consistent """ - if self.excitons.nexcitons != self.ntransitions: - raise ValueError('Exciton and transition spaces have different dimensions!') - if self.excitons.ntransitions != self.ntransitions: - raise ValueError('Mismatch in ntransitions between ExcitonDB and BSEkernelDB!') + if excitons.nexcitons != self.ntransitions: + print('[WARNING] Exciton and transition spaces have different dimensions!') + if excitons.ntransitions != self.ntransitions: + print('[WARNING] Mismatch in ntransitions between ExcitonDB and BSEkernelDB!') - def get_kernel_exciton_basis(self): + def get_kernel_exciton_basis(self,excitons): """ Switch from transition |tq>=|kc,k-qv> to excitonic |lq> basis. In this basis the kernel is diagonal. = sum_{t,t'}( ) = sum_{t,t'}( (A^l_t)^* K_tt' A^l_t' ) - + + exciton: YamboExcitonDB object Here t->kcv according to table from YamboExcitonDB database """ - kernel = self.kernel Nstates = self.ntransitions - eivs = self.excitons.eigenvectors - self.consistency_BSE_BSK() + eivs = excitons.eigenvectors + self.consistency_BSE_BSK(excitons) # Basis transformation kernel_exc_basis = np.zeros(Nstates,dtype=np.complex_) @@ -82,18 +78,19 @@ def get_kernel_exciton_basis(self): return kernel_exc_basis - def get_kernel_value_bands(self,bands):#size,bands,yker,yexc): + def get_kernel_value_bands(self,excitons,bands): """ Get value of kernel matrix elements as a function of k in BZ for fixed c,v bands: K_cv(k,p) = + exciton: YamboExcitonDB object bands = [iv,ic] (NB: enumerated starting from one instead of zero) """ - table = self.excitons.table + table = excitons.table nk = self.lattice.nkpoints kernel = self.kernel - self.consistency_BSE_BSK() + self.consistency_BSE_BSK(excitons) if bands[0] not in table[:,1] or bands[1] not in table[:,2]: raise ValueError('Band indices not matching available transitions') From 39861043b830b32b17cddf97fdd3a5d61265779f Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Tue, 7 Dec 2021 15:18:33 +0100 Subject: [PATCH 262/497] Small changes to YamboStaticScreeningDB --- yambopy/dbs/em1sdb.py | 28 +++++++++++++++++----------- 1 file changed, 17 insertions(+), 11 deletions(-) diff --git a/yambopy/dbs/em1sdb.py b/yambopy/dbs/em1sdb.py index 04e3edf7..8c248fbb 100644 --- a/yambopy/dbs/em1sdb.py +++ b/yambopy/dbs/em1sdb.py @@ -12,14 +12,15 @@ class YamboStaticScreeningDB(object): Class to handle static screening databases from Yambo This reads the databases ``ndb.em1s*`` - There :math:`v\chi(\omega=0)` is stored. + There :math:`√v(q,g1) \chi_{g1,g2} (q,\omega=0) √v(q,g2)` is stored. To calculate epsilon (static dielectric function) we do: .. math:: - \epsilon^{-1} = 1-v\chi - + \epsilon^{-1}_{g1,g2}(q) = 1-v(q,g1)\chi_{g1,g2} + + The symmetric and asymmetric formulations coincide for the head g1=g2=0 """ def __init__(self,save='.',em1s='.',filename='ndb.em1s',db1='ns.db1'): self.save = save @@ -134,7 +135,7 @@ def writetxt(self,filename='em1s.dat',ng1=0,ng2=0,volume=False): Write vVepsilon_{g1=0,g2=0} (q) as a funciton of |q| on a text file volume -> multiply by the volume """ - x,y = self._geteq(ng1=ng1,ng2=ng2,volume=volume) + x,y = self._geteq(volume=volume) np.savetxt(filename,np.array([x,y]).T) def get_g_index(self,g): @@ -152,7 +153,7 @@ def _geteq(self,volume=False): Get epsilon_{0,0} = [1/(1+vX)]_{0,0} a function of |q| vX is a matrix with size equal to the number of local fields components - In the database we find vX(\omega=0) where: + In the database we find √vX√v(\omega=0) where: v -> coulomb interaction (truncated or not) X -> electronic response function @@ -172,21 +173,26 @@ def _geteq(self,volume=False): return x,y - def _getvxq(self,ng1=0,ng2=0,volume=False): + def _getvxq(self,ng1=0,ng2=0,volume=False,symm=True): """ Get vX_{ng1,ng2} a function of |q| vX is a matrix with size equal to the number of local fields components - In the database we find vX(\omega=0) where: + In the database we find √vX√v(\omega=0) where: v -> coulomb interaction (truncated or not) X -> electronic response function Arguments: ng1, ng2 -> Choose local field components volume -> Normalize with the volume of the cell + symm -> True: √v(q,g1) X_{g1,g2}(q) √v(q,g2) + False: v(q,g1) X_{g1,g2}(q) TO BE IMPLEMENTED """ x = [np.linalg.norm(q) for q in self.car_qpoints] - y = [xq[ng2,ng1] for xq in self.X ] + if symm: + y = [xq[ng2,ng1] for xq in self.X ] + else: + raise NotImplementedError("vXq with symm=False is not presently implemented.") #order according to the distance x, y = list(zip(*sorted(zip(x, y)))) @@ -197,7 +203,7 @@ def _getvxq(self,ng1=0,ng2=0,volume=False): return x,y - def plot(self,ax,volume=False,**kwargs): + def plot(self,ax,ng1=0,ng2=0,volume=False,symm=True,**kwargs): """ Plot the static screening as a function of |q| @@ -207,12 +213,12 @@ def plot(self,ax,volume=False,**kwargs): """ #get vX_{00} - x,vX = self._getvxq(volume=volume) + x,vX = self._getvxq(ng1=ng1,ng2=ng2,volume=volume,symm=symm) #when plotting we apply a funciton to epsilon to represent it, by default the |x| ax.plot(x,(1+vX).real,**kwargs) ax.set_xlabel('$|q|$') - ax.set_ylabel('$\epsilon^{-1}_{00}(\omega=0)$') + ax.set_ylabel('$\epsilon^{-1}_{%d%d}(\omega=0)$'%(ng1,ng2)) def __str__(self): s = "" From 7ea6f58cad810ef9fc715cc392af59ad8490ce89 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Fri, 31 Dec 2021 00:26:05 +0100 Subject: [PATCH 263/497] read eigenvalues in spinor=2. savedb --- yambopy/dbs/savedb.py | 36 +++++++++++++++++++++++++----------- 1 file changed, 25 insertions(+), 11 deletions(-) diff --git a/yambopy/dbs/savedb.py b/yambopy/dbs/savedb.py index b644338d..f647502c 100644 --- a/yambopy/dbs/savedb.py +++ b/yambopy/dbs/savedb.py @@ -38,7 +38,7 @@ class YamboSaveDB(): ``nkpoints`` : number of kpoints """ def __init__(self,atomic_numbers,car_atomic_positions,eigenvalues,sym_car,kpts_iku, - lat,alat,temperature,electrons,spin,time_rev): + lat,alat,temperature,electrons,spin,time_rev,spinor): self.atomic_numbers = atomic_numbers self.car_atomic_positions = car_atomic_positions @@ -50,7 +50,8 @@ def __init__(self,atomic_numbers,car_atomic_positions,eigenvalues,sym_car,kpts_i self.temperature = temperature self.electrons = electrons self.spin = spin - self.time_rev = time_rev + self.time_rev = time_rev + self.spinor = spinor #TODO: remove this self.expanded = False @@ -78,7 +79,7 @@ def from_db_file(cls,folder='.',filename='ns.db1'): args = dict( atomic_numbers = atomic_numbers, car_atomic_positions = atomic_positions, - eigenvalues = database.variables['EIGENVALUES'][0,:]*ha2ev, + eigenvalues = database.variables['EIGENVALUES'][:,:]*ha2ev, sym_car = database.variables['SYMMETRY'][:], kpts_iku = database.variables['K-POINTS'][:].T, lat = database.variables['LATTICE_VECTORS'][:].T, @@ -86,7 +87,9 @@ def from_db_file(cls,folder='.',filename='ns.db1'): temperature = dimensions[13], electrons = dimensions[14], spin = int(dimensions[11]), - time_rev = dimensions[9] ) + time_rev = dimensions[9], + spinor = database.variables['EIGENVALUES'].shape[0], + ) return cls(**args) @@ -138,7 +141,7 @@ def natoms(self): @property def nbands(self): - _,nbands = self.eigenvalues.shape + _,_,nbands = self.eigenvalues.shape return nbands @property @@ -227,7 +230,12 @@ def fermi_array(e_array,ef): def occupation_minus_ne(ef): """ The total occupation minus the total number of electrons """ - return sum([sum(self.spin_degen*fermi_array(self.eigenvalues[nk],ef))*self.weights[nk] for nk in range(self.nkpoints)])-self.electrons + if self.spinor == 1: + return sum([sum(self.spin_degen*fermi_array(self.eigenvalues[nk],ef))*self.weights[nk] for nk in range(self.nkpoints)])-self.electrons + elif self.spinor == 2: + sum_up = sum([sum(self.spin_degen*fermi_array(self.eigenvalues[0,nk],ef))*self.weights[nk] for nk in range(self.nkpoints)]) + sum_dw = sum([sum(self.spin_degen*fermi_array(self.eigenvalues[1,nk],ef))*self.weights[nk] for nk in range(self.nkpoints)]) + return sum_up + sum_dw -self.electrons efermi = bisect(occupation_minus_ne,self.min_eival,self.max_eival) @@ -235,9 +243,10 @@ def occupation_minus_ne(ef): self.eigenvalues -= efermi - self.occupations = np.zeros([self.nkpoints,self.nbands],dtype=np.float32) - for nk in range(self.nkpoints): - self.occupations[nk] = fermi_array(self.eigenvalues[nk,:self.nbands],0) + self.occupations = np.zeros([self.spinor,self.nkpoints,self.nbands],dtype=np.float32) + for nspin in range(self.spinor): + for nk in range(self.nkpoints): + self.occupations[nspin,nk] = fermi_array(self.eigenvalues[nspin,nk,:self.nbands],0) return efermi @@ -264,6 +273,8 @@ def get_path(self,path,kpts=None,debug=False): else: nks = list(range(len(kpts))) + # bug + # #points in cartesian coordinates path_car = red_car(path, self.rlat) @@ -393,8 +404,11 @@ def plot_bs_ax(self,ax,path,bandmin=None,bandmax=None,add_indexes=False,**kwargs ax.axvline(distance,color='k') #plot bands - color = kwargs.pop('c','red') - ax.plot(bands_distances,self.eigenvalues[bands_indexes,bandmin:bandmax],c=color,**kwargs) + if self.spinor == 2: + color = kwargs.pop('c','red') + ax.plot(bands_distances,self.eigenvalues[0,bands_indexes,bandmin:bandmax],c=color,**kwargs) + color = kwargs.pop('c','blue') + ax.plot(bands_distances,self.eigenvalues[1,bands_indexes,bandmin:bandmax],c=color,**kwargs) ax.set_xlim(0,max(bands_distances)) if add_indexes: From b2a2b14486d3034e102bfd3ac07cc8d6072fbaa5 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 31 Jan 2022 14:36:55 +0100 Subject: [PATCH 264/497] New feature by Davide Romanin: read BSE kernel in transition space (requires yambo with parallel IO) --- yambopy/dbs/bsekerneldb.py | 2 +- yambopy/plot/bandstructure.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/yambopy/dbs/bsekerneldb.py b/yambopy/dbs/bsekerneldb.py index 5c37fdc2..ae32e8c1 100644 --- a/yambopy/dbs/bsekerneldb.py +++ b/yambopy/dbs/bsekerneldb.py @@ -1,4 +1,4 @@ -# Author: Davide Romanin, FP +# Author: Davide Romanin # # This file is part of the yambopy project # diff --git a/yambopy/plot/bandstructure.py b/yambopy/plot/bandstructure.py index ccb2fcc0..0a533895 100644 --- a/yambopy/plot/bandstructure.py +++ b/yambopy/plot/bandstructure.py @@ -193,7 +193,7 @@ def plot_ax(self,ax,xlim=None,ylim=None,ylabel='$\epsilon_{n\mathbf{k}}$ [eV]', kwargs.pop('label',None) - self.set_ax_lim(ax,fermie=fermie,xlim=xlim,ylim=xlim) + self.set_ax_lim(ax,fermie=fermie,xlim=xlim,ylim=ylim) ax.set_ylabel(ylabel) self.add_kpath_labels(ax) if legend: ax.legend() From 1d9e11c274c75cd731a0385d5395768fda64cf57 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 31 Jan 2022 14:40:16 +0100 Subject: [PATCH 265/497] Small changes in elphondb --- yambopy/dbs/elphondb.py | 8 ++++++-- yambopy/plot/bandstructure.py | 4 ++-- 2 files changed, 8 insertions(+), 4 deletions(-) diff --git a/yambopy/dbs/elphondb.py b/yambopy/dbs/elphondb.py index bdcad5e5..06d75195 100644 --- a/yambopy/dbs/elphondb.py +++ b/yambopy/dbs/elphondb.py @@ -42,7 +42,6 @@ def __init__(self,lattice,filename='ndb.elph_gkkp',folder_gkkp='SAVE',save='SAVE self.alat = lattice.alat self.rlat = lattice.rlat self.car_kpoints = lattice.car_kpoints - self.red_kpoints = lattice.red_kpoints # Check if databases exist. Exit only if header is missing. try: database = Dataset(filename) @@ -66,8 +65,13 @@ def __init__(self,lattice,filename='ndb.elph_gkkp',folder_gkkp='SAVE',save='SAVE #read dimensions of electron phonon parameters self.nmodes, self.nqpoints, self.nkpoints, self.nbands = database.variables['PARS'][:4].astype(int) self.natoms = int(self.nmodes/3) + try: # Check if K-point list is provided (upon expansion), otherwise use the one from ns.db1 + self.kpoints_elph = database.variables['PH_K'][:].T + self.car_kpoints = np.array([ k/self.alat for k in self.kpoints_elph ]) + database.close() + except KeyError: + database.close() - database.close() #Check how many databases are present self.nfrags = self.nqpoints diff --git a/yambopy/plot/bandstructure.py b/yambopy/plot/bandstructure.py index 4b786964..53ceb052 100644 --- a/yambopy/plot/bandstructure.py +++ b/yambopy/plot/bandstructure.py @@ -201,7 +201,7 @@ def plot_ax(self,ax,xlim=None,ylim=None,ylabel='$\epsilon_{n\mathbf{k}}$ [eV]', kwargs.pop('label',None) - self.set_ax_lim(ax,fermie=fermie,xlim=xlim,ylim=xlim) + self.set_ax_lim(ax,fermie=fermie,xlim=xlim,ylim=ylim) ax.set_ylabel(ylabel) self.add_kpath_labels(ax) if legend: ax.legend() @@ -252,7 +252,7 @@ def plot_spin_ax(self,ax,xlim=None,ylim=None,ylabel='$\epsilon_{n\mathbf{k}}$[eV kwargs.pop('label',None) - self.set_ax_lim(ax,fermie=fermie,xlim=xlim,ylim=xlim) + self.set_ax_lim(ax,fermie=fermie,xlim=xlim,ylim=ylim) ax.set_ylabel(ylabel) self.add_kpath_labels(ax) if legend: ax.legend() From abd03e4e2e28c97eca5a4ff03ddafa3b244d5494 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 31 Jan 2022 14:56:13 +0100 Subject: [PATCH 266/497] Added bsekerneldb by Davide Romanin to yambopy/dbs (reading of bse kernel in transition basis) --- yambopy/dbs/bsekerneldb.py | 121 +++++++++++++++++++++++++++++++++++++ 1 file changed, 121 insertions(+) create mode 100644 yambopy/dbs/bsekerneldb.py diff --git a/yambopy/dbs/bsekerneldb.py b/yambopy/dbs/bsekerneldb.py new file mode 100644 index 00000000..ae32e8c1 --- /dev/null +++ b/yambopy/dbs/bsekerneldb.py @@ -0,0 +1,121 @@ +# Author: Davide Romanin +# +# This file is part of the yambopy project +# +import os +from yambopy import * +from yambopy.units import * +from itertools import product + +class YamboBSEKernelDB(YamboSaveDB): + """ Read the BSE Kernel database from yambo. + It reads where K is the kernel and t_i transition indices. + + Can only be used if yambo is run with parallel IO. + + Only supports "RESONANT" case for BSE calculation. + TODO: support more cases + """ + def __init__(self,lattice,kernel): + if not isinstance(lattice,YamboLatticeDB): + raise ValueError('Invalid type for lattice argument. It must be YamboLatticeDB') + + self.lattice = lattice + self.kernel = kernel + + @classmethod + def from_db_file(cls,lattice,Qpt=1,folder='.'): + """ initialize this class from a ndb.BS_PAR_Q# file + """ + filename='ndb.BS_PAR_Q%d'%Qpt + path_filename = os.path.join(folder,filename) + if not os.path.isfile(path_filename): + raise FileNotFoundError("File %s not found in YamboExcitonDB"%path_filename) + + with Dataset(path_filename) as database: + if 'BSE_RESONANT' in database.variables: + # Read as transposed since dimension in netCDF are inverted + reker, imker = database.variables['BSE_RESONANT'][:].T + ker = reker + imker*I + # Transform the triangular matrix in a square one + kernel = np.transpose(np.triu(ker.data))+np.triu(ker.data) + kernel[np.diag_indices(len(kernel))]*=0.5 + else: + raise ValueError('Only BSE_RESONANT case supported so far') + + return cls(lattice,kernel) + + @property + def ntransitions(self): return len(self.kernel) + + def consistency_BSE_BSK(self,excitons): + """ Check that exciton and kernel dbs are consistent + """ + if excitons.nexcitons != self.ntransitions: + print('[WARNING] Exciton and transition spaces have different dimensions!') + if excitons.ntransitions != self.ntransitions: + print('[WARNING] Mismatch in ntransitions between ExcitonDB and BSEkernelDB!') + + def get_kernel_exciton_basis(self,excitons): + """ Switch from transition |tq>=|kc,k-qv> to excitonic |lq> basis. + In this basis the kernel is diagonal. + + = sum_{t,t'}( ) + = sum_{t,t'}( (A^l_t)^* K_tt' A^l_t' ) + + exciton: YamboExcitonDB object + Here t->kcv according to table from YamboExcitonDB database + """ + kernel = self.kernel + Nstates = self.ntransitions + eivs = excitons.eigenvectors + self.consistency_BSE_BSK(excitons) + + # Basis transformation + kernel_exc_basis = np.zeros(Nstates,dtype=np.complex_) + for il in range(Nstates): + kernel_exc_basis[il] = np.dot( np.conj(eivs[il]), np.dot(kernel,eivs[il]) ) + + return kernel_exc_basis + + def get_kernel_value_bands(self,excitons,bands): + """ Get value of kernel matrix elements + as a function of k in BZ for fixed c,v bands: + + K_cv(k,p) = + + exciton: YamboExcitonDB object + bands = [iv,ic] (NB: enumerated starting from one instead of zero) + """ + table = excitons.table + nk = self.lattice.nkpoints + kernel = self.kernel + self.consistency_BSE_BSK(excitons) + + if bands[0] not in table[:,1] or bands[1] not in table[:,2]: + raise ValueError('Band indices not matching available transitions') + + # Wcv defined on the full BZ (only a subset will be filled) + Wcv = np.zeros((nk,nk),dtype=np.complex) + # Find indices where selected valence band appears + t_v = np.where(table[:,1]==bands[0])[0] + # Among those, find subset of indices where conduction band also appears + t_vc = np.where(table[t_v][:,2]==bands[1])[0] + + # Iterate only on the subset + for it1_subset, it2_subset in product(t_vc,repeat=2): + ik = table[it1_subset][0] + ip = table[it2_subset][0] + Wcv[ik-1,ip-1] = kernel[it1_subset,it2_subset] + + return Wcv + + def get_string(self,mark="="): + lines = []; app = lines.append + app( marquee(self.__class__.__name__,mark=mark) ) + app( "kernel mode: RESONANT" ) + app( "number of transitions: %d"%self.ntransitions ) + return '\n'.join(lines) + + def __str__(self): + return self.get_string() From a526a4c10157c0b9d3eb31df3887b0d2e8937b4e Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Mon, 31 Jan 2022 16:28:58 +0100 Subject: [PATCH 267/497] Draft of matrix element expansion --- yambopy/common/save_generation.py | 3 ++ yambopy/common/transform_matrix_element.py | 32 ++++++++++++++++++++++ 2 files changed, 35 insertions(+) create mode 100644 yambopy/common/transform_matrix_element.py diff --git a/yambopy/common/save_generation.py b/yambopy/common/save_generation.py index 32d46967..8fc9afd0 100644 --- a/yambopy/common/save_generation.py +++ b/yambopy/common/save_generation.py @@ -1,3 +1,6 @@ +# This file is part of yambopy +# Author: FP + import os from yambopy import * from schedulerpy import * diff --git a/yambopy/common/transform_matrix_element.py b/yambopy/common/transform_matrix_element.py new file mode 100644 index 00000000..d4684695 --- /dev/null +++ b/yambopy/common/transform_matrix_element.py @@ -0,0 +1,32 @@ +# This file is part of yambopy +# Author: FP + +class ExpandMatrixElement(): + """ + This is a generic symmetry expansion script. + + Input: + - System symmetries from YamboLatticeDB + - Array of matrix elements on k/q-grids to be expanded from IBZ to BZ + - Instruction to expand over k or over q + + Output: + - Array of expanded matrix elements in the specified grid + + Example: + + :: O_nmR{k}^S{q} = + + :: Expansion over q is + + :: O_nmR{k}^S{q} = O_nm S^-1R{k}^q (no TR) + :: O_nmR{k}^S{q} = [O_nm S^-1R{k}^q]^* (TR) + + :: Expansion over k is + + :: O_nmR{k}^S{q} = O_nm k^R^-1S{q} (no TR) + :: O_nmR{k}^S{q} = [O_nm k^R^-1S{q}]^* (TR) + + """ + #def __init__(mats_ibz,syms,space='q',TR=False): + \ No newline at end of file From 7e8d7bbce1e0d95d0a4e60329d5ce8bd4487892d Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Tue, 1 Feb 2022 00:19:40 +0100 Subject: [PATCH 268/497] projections in magnetic bands --- qepy/projwfcxml.py | 109 ++++++++++++++++++++++++++++++++------------- 1 file changed, 77 insertions(+), 32 deletions(-) diff --git a/qepy/projwfcxml.py b/qepy/projwfcxml.py index 75263b7b..faa91b81 100644 --- a/qepy/projwfcxml.py +++ b/qepy/projwfcxml.py @@ -150,8 +150,9 @@ def plot_eigen(self, ax, size=20, cmap=None, cmap2=None,color='r', color_2='b',p color_map2 = plt.get_cmap('rainbow') # Fix here - #get kpoint_dists - kpoints_dists = calculate_distances(self.kpoints) + #get kpoint_dists + print(self.kpoints) + kpoints_dists = calculate_distances(self.kpoints[:self.nkpoints]) #make labels ticks, labels = list(zip(*path_kpoints)) @@ -180,14 +181,20 @@ def plot_eigen(self, ax, size=20, cmap=None, cmap2=None,color='r', color_2='b',p # Spin polarized if self.spin_components == 2: - w_rel_up, w_rel_dw = self.get_relative_weight(selected_orbitals=selected_orbitals, selected_orbitals_2=selected_orbitals_2) - #plot bands for fixed size - for ib in range(bandmin,bandmax): - eig = self.eigen[:,ib] - self.fermi + y_offset - if size_projection==True: - cax = ax.scatter(kpoints_dists,eig,s=size[:,ib],c=w_rel[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1,rasterized=True,zorder=2) - else: - cax = ax.scatter(kpoints_dists,eig,s=size,c=w_rel[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1,rasterized=True,zorder=2) + w_rel1, w_rel2 = self.get_relative_weight(selected_orbitals=selected_orbitals, selected_orbitals_2=selected_orbitals_2) + #plot bands for fixed size + for ib in range(bandmin,bandmax): + eig1 = self.eigen1[:,ib] - self.fermi + y_offset + eig2 = self.eigen2[:,ib] - self.fermi + y_offset + if size_projection==True: + cax = ax.scatter(kpoints_dists,eig,s=size[:,ib],c=w_rel[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1,rasterized=True,zorder=2) + else: + #cax = ax.scatter(kpoints_dists,eig2,s=size,c=w_rel2[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1,rasterized=True,zorder=2) + print(len(kpoints_dists)) + print(len(eig1)) + + cax = ax.scatter(kpoints_dists,eig1,s=size,c='r',label=label_1,rasterized=True,zorder=2) + cax = ax.scatter(kpoints_dists,eig2,s=size,c='b',label=label_1,rasterized=True,zorder=2) # if self.spin_components == 2: # #get weights of second set of orbitals @@ -325,14 +332,22 @@ def get_eigen(self): # Spin polarized if self.spin_components == 2: - - for ik in range(self.nkpoints): - eigen1.append( list(map(float, self.datafile_xml.find("EIGENVALUES/K-POINT.%d/EIG.1"%(ik+1)).text.split() ))) - eigen2.append( list(map(float, self.datafile_xml.find("EIGENVALUES/K-POINT.%d/EIG.2"%(ik+1)).text.split() ))) - self.eigen1 = np.array(eigen1)*RytoeV - self.eigen2 = np.array(eigen2)*RytoeV - - return self.eigen1, self.eigen2 + + if self.qe_version == '6.7': + eigen_prov = [ list( map(float, word.text.split())) for word in self.datafile_xml.findall("EIGENSTATES/E") ] + eigen_aux = np.array(eigen_prov)*RytoeV + self.eigen1 = eigen_aux[ 0: self.nkpoints,:] + self.eigen2 = eigen_aux[self.nkpoints:2*self.nkpoints,:] + return self.eigen1, self.eigen2 + + if self.qe_version == '6.1': + for ik in range(self.nkpoints): + eigen1.append( list(map(float, self.datafile_xml.find("EIGENVALUES/K-POINT.%d/EIG.1"%(ik+1)).text.split() ))) + eigen2.append( list(map(float, self.datafile_xml.find("EIGENVALUES/K-POINT.%d/EIG.2"%(ik+1)).text.split() ))) + self.eigen1 = np.array(eigen1)*RytoeV + self.eigen2 = np.array(eigen2)*RytoeV + + return self.eigen1, self.eigen2 def write_proj(self,filename='proj'): """ @@ -374,25 +389,55 @@ def get_proj(self): self.proj = np.array(proj) + # Spin polarized + if self.spin_components == 2: + return proj if self.spin_components == 2: - proj1 = zeros([self.nkpoints,self.nproj,self.nbands],dtype=complex) - proj2 = zeros([self.nkpoints,self.nproj,self.nbands],dtype=complex) - - for ik in range(self.nkpoints): - for ip in range(self.nproj): - projlist1 = self.datafile_xml.find("PROJECTIONS/K-POINT.%d/SPIN.1/ATMWFC.%d" % (ik+1,ip+1) ).text.splitlines()[1:-1] - projlist2 = self.datafile_xml.find("PROJECTIONS/K-POINT.%d/SPIN.2/ATMWFC.%d" % (ik+1,ip+1) ).text.splitlines()[1:-1] - proj1[ik,ip] = [ (lambda x,y: complex(float(x),float(y)))(*c.split(',')) for c in projlist1 ] - proj2[ik,ip] = [ (lambda x,y: complex(float(x),float(y)))(*c.split(',')) for c in projlist2 ] - - self.proj1 = np.array(proj1) - - self.proj2 = np.array(proj2) + + if self.qe_version == '6.1': + proj1 = zeros([self.nkpoints,self.nproj,self.nbands],dtype=complex) + proj2 = zeros([self.nkpoints,self.nproj,self.nbands],dtype=complex) + + for ik in range(self.nkpoints): + for ip in range(self.nproj): + projlist1 = self.datafile_xml.find("PROJECTIONS/K-POINT.%d/SPIN.1/ATMWFC.%d" % (ik+1,ip+1) ).text.splitlines()[1:-1] + projlist2 = self.datafile_xml.find("PROJECTIONS/K-POINT.%d/SPIN.2/ATMWFC.%d" % (ik+1,ip+1) ).text.splitlines()[1:-1] + proj1[ik,ip] = [ (lambda x,y: complex(float(x),float(y)))(*c.split(',')) for c in projlist1 ] + proj2[ik,ip] = [ (lambda x,y: complex(float(x),float(y)))(*c.split(',')) for c in projlist2 ] + + self.proj1 = np.array(proj1) + self.proj2 = np.array(proj2) + + return proj1, proj2 + + # Two independent spinors + elif self.qe_version == '6.7': + data_atomic_wfc = self.datafile_xml.findall("EIGENSTATES/PROJS/ATOMIC_WFC") + proj1 = zeros([self.nkpoints,self.nproj,self.nbands],dtype=complex) + proj2 = zeros([self.nkpoints,self.nproj,self.nbands],dtype=complex) + + for ik in range(self.nkpoints): + for ip in range(self.nproj): + i_data1 = ik*self.nproj + ip + i_data2 = (ik+self.nkpoints)*self.nproj + ip + projlist1 = data_atomic_wfc[i_data1].text.splitlines()[1:-1] + projlist2 = data_atomic_wfc[i_data2].text.splitlines()[1:-1] + atom_aux1, atom_aux2 = [], [] + for c in projlist1: + z = float(c.split()[0]) + 1.0j*float(c.split()[1]) + atom_aux1.append(z) + for c in projlist2: + z = float(c.split()[0]) + 1.0j*float(c.split()[1]) + atom_aux2.append(z) + proj1[ik,ip] = atom_aux1 + proj2[ik,ip] = atom_aux2 - return proj1, proj2 + self.proj1 = np.array(proj1) + self.proj2 = np.array(proj2) + return proj1, proj2 #def get_overlaps(self): From 4161cfe4cfa11f2e5e036ba16396c3a66665acf9 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Tue, 1 Feb 2022 09:59:20 +0100 Subject: [PATCH 269/497] flag for QE 7.0 --- qepy/projwfcxml.py | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/qepy/projwfcxml.py b/qepy/projwfcxml.py index faa91b81..ccdcf80e 100644 --- a/qepy/projwfcxml.py +++ b/qepy/projwfcxml.py @@ -31,7 +31,7 @@ def __init__(self,prefix,output_filename='projwfc.log',path='.',qe_version='6.1' self.datafile_xml = ET.parse( "%s/%s.save/%s"%(path, prefix, self._proj_file)).getroot() print('Running projwfcxml for QE version %s' % qe_version) - if self.qe_version=='6.7': + if self.qe_version=='6.7' or self.qe_version=='7.0': self.nbands = int( self.datafile_xml.findall("HEADER")[0].attrib['NUMBER_OF_BANDS'] ) self.nkpoints = int( self.datafile_xml.findall("HEADER")[0].attrib['NUMBER_OF_K-POINTS'] ) self.spin_components = int( self.datafile_xml.findall("HEADER")[0].attrib['NUMBER_OF_SPIN_COMPONENTS'] ) @@ -294,7 +294,7 @@ def get_kpoints(self): for ik in range(self.nkpoints): kpoints.append([float(k_aux[ik*3]),float(k_aux[ik*3+1]),float(k_aux[ik*3+2])]) - elif self.qe_version == '6.7': + elif self.qe_version == '6.7' or self.qe_version=='7.0': kpoints = [] datafile_xml = self.datafile_xml for word in self.datafile_xml.findall("EIGENSTATES/K-POINT"): @@ -313,7 +313,7 @@ def get_eigen(self): # No spin polarized if self.spin_components == 1 or self.spin_components == 4: - if self.qe_version == '6.7': + if self.qe_version == '6.7' or self.qe_version=='7.0': eigen = [ list( map(float, word.text.split())) for word in self.datafile_xml.findall("EIGENSTATES/E") ] self.eigen = np.array(eigen)*RytoeV @@ -333,7 +333,7 @@ def get_eigen(self): # Spin polarized if self.spin_components == 2: - if self.qe_version == '6.7': + if self.qe_version == '6.7' or self.qe_version=='7.0': eigen_prov = [ list( map(float, word.text.split())) for word in self.datafile_xml.findall("EIGENSTATES/E") ] eigen_aux = np.array(eigen_prov)*RytoeV self.eigen1 = eigen_aux[ 0: self.nkpoints,:] @@ -375,7 +375,7 @@ def get_proj(self): return proj # version 6.7 - elif self.qe_version == '6.7': + elif self.qe_version == '6.7' or self.qe_version=='7.0': data_atomic_wfc = self.datafile_xml.findall("EIGENSTATES/PROJS/ATOMIC_WFC") for ik in range(self.nkpoints): for ip in range(self.nproj): @@ -413,7 +413,7 @@ def get_proj(self): return proj1, proj2 # Two independent spinors - elif self.qe_version == '6.7': + elif self.qe_version == '6.7' or self.qe_version=='7.0': data_atomic_wfc = self.datafile_xml.findall("EIGENSTATES/PROJS/ATOMIC_WFC") proj1 = zeros([self.nkpoints,self.nproj,self.nbands],dtype=complex) proj2 = zeros([self.nkpoints,self.nproj,self.nbands],dtype=complex) From 8e89c39abd7e9be418b6eba5a55c22b25dd54221 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Sun, 13 Feb 2022 22:58:24 +0100 Subject: [PATCH 270/497] arpes function. v1 --- yambopy/dbs/excitondb.py | 68 +++++++++++++++++++++++++++++++++++++++- 1 file changed, 67 insertions(+), 1 deletion(-) diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index 0dff48ac..cb8060ad 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -285,7 +285,8 @@ def exciton_bs(self,energies,path,excitons=(0,),debug=False): "YamboElectronsDB or YamboQPDB. Got %s"%(type(energies))) weights = self.get_exciton_weights(excitons) - + #print(energies.shape) + #exit() energies = energies[band_indexes] weights = weights[band_indexes] @@ -293,7 +294,72 @@ def exciton_bs(self,energies,path,excitons=(0,),debug=False): energies -= max(energies[:,max(self.unique_vbands)]) return np.array(band_kpoints), energies, weights + + def arpes_intensity(self,energies_db,path,excitons,ax): #,size=1,space='bands',f=None,debug=False): later on + size=1 # luego lo ponemos como input variable + # + kpath = path + # kpoints IBZ + kpoints = self.lattice.red_kpoints + # array of high symmetry k-points + path = np.array(path.kpoints) + + # Expansion of IBZ kpoints to Path kpoints + rep = list(range(-1,2)) + + kpoints_rep, kpoints_idx_rep = replicate_red_kmesh(kpoints,repx=rep,repy=rep,repz=rep) + band_indexes = get_path(kpoints_rep,path) + band_kpoints = np.array(kpoints_rep[band_indexes]) + band_indexes = kpoints_idx_rep[band_indexes] + + # Eigenvalues Full BZ + # Dimension nk_fbz x nbands + energies = energies_db.eigenvalues[self.lattice.kpoints_indexes] + # Calculate omega + # omega_vk,lambda = e_(v,k-q) + omega_(lambda,q) only for q=0 + n_excitons = len(excitons) + omega_vkl = np.zeros([self.nkpoints, self.nvbands,n_excitons]) + for i_l,exciton in enumerate(excitons): + for i_k in range(self.nkpoints): + for i_v in range(self.nvbands): + i_v2 = self.unique_vbands[i_v] + # omega_vk,lambda = e_(v,k-q) + omega_(lambda,q) + omega_vkl[i_k,i_v,i_l] = energies[i_k,i_v2] + self.eigenvalues.real[exciton-1] + + # Calculate rho's + # rho_vk = Sum_{c} |A_cvk|^2 + rho = np.zeros([self.nkpoints, self.nvbands]) + for exciton in excitons: + # get the eigenstate + eivec = self.eigenvectors[exciton-1] + sum_rho = 0.0 + for t,kvc in enumerate(self.table): + k,v,c = kvc[0:3]-1 # This is bug's source between yambo 4.4 and 5.0 check all this part of the class + i_v = v - self.nvbands # index de VB bands (start at 0) + i_c = c - self.ncbands - self.nvbands # index de CB bands (start at 0) + rho[k,i_v] += abs2(eivec[t]) + + # Eigenvalues Path contains in Full BZ + energies_path = energies[band_indexes] + rho_path = rho[band_indexes] + omega_vkl_path = omega_vkl[band_indexes] + + #make top valence band to be zero + energies_path -= max(energies_path[:,max(self.unique_vbands)]) + + plot_energies = energies_path[:,self.start_band:self.mband] + plot_rho = rho_path + plot_omega = omega_vkl_path[:,:,0] + size *= 1.0/np.max(plot_rho) + ybs_bands = YambopyBandStructure(plot_energies, band_kpoints, kpath=kpath) + ybs_omega = YambopyBandStructure(plot_omega, band_kpoints, weights=plot_rho, kpath=kpath, size=size) + + ybs_bands.plot_ax(ax) + ybs_omega.plot_ax(ax) + + + def get_exciton_weights(self,excitons): """get weight of state in each band""" weights = np.zeros([self.nkpoints,self.mband]) From d3f2c9a8466f65e57074d48d88432d048daa008a Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Thu, 17 Feb 2022 00:20:58 +0100 Subject: [PATCH 271/497] working on excitondb and arpes --- yambopy/dbs/excitondb.py | 188 ++++++++++++++++++++++++++++++---- yambopy/plot/bandstructure.py | 3 +- 2 files changed, 171 insertions(+), 20 deletions(-) diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index cb8060ad..ec99aa65 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -297,6 +297,7 @@ def exciton_bs(self,energies,path,excitons=(0,),debug=False): def arpes_intensity(self,energies_db,path,excitons,ax): #,size=1,space='bands',f=None,debug=False): later on size=1 # luego lo ponemos como input variable + n_excitons = len(excitons) # kpath = path # kpoints IBZ @@ -306,7 +307,6 @@ def arpes_intensity(self,energies_db,path,excitons,ax): #,size=1,space='bands' # Expansion of IBZ kpoints to Path kpoints rep = list(range(-1,2)) - kpoints_rep, kpoints_idx_rep = replicate_red_kmesh(kpoints,repx=rep,repy=rep,repz=rep) band_indexes = get_path(kpoints_rep,path) band_kpoints = np.array(kpoints_rep[band_indexes]) @@ -315,9 +315,10 @@ def arpes_intensity(self,energies_db,path,excitons,ax): #,size=1,space='bands' # Eigenvalues Full BZ # Dimension nk_fbz x nbands energies = energies_db.eigenvalues[self.lattice.kpoints_indexes] + # Calculate omega # omega_vk,lambda = e_(v,k-q) + omega_(lambda,q) only for q=0 - n_excitons = len(excitons) + ''' omega_vkl = np.zeros([self.nkpoints, self.nvbands,n_excitons]) for i_l,exciton in enumerate(excitons): for i_k in range(self.nkpoints): @@ -326,18 +327,22 @@ def arpes_intensity(self,energies_db,path,excitons,ax): #,size=1,space='bands' # omega_vk,lambda = e_(v,k-q) + omega_(lambda,q) omega_vkl[i_k,i_v,i_l] = energies[i_k,i_v2] + self.eigenvalues.real[exciton-1] + ''' + omega_vkl = self.calculate_omega(energies,excitons) + rho = self.calculate_rho(excitons) # Calculate rho's # rho_vk = Sum_{c} |A_cvk|^2 - rho = np.zeros([self.nkpoints, self.nvbands]) - for exciton in excitons: - # get the eigenstate - eivec = self.eigenvectors[exciton-1] - sum_rho = 0.0 - for t,kvc in enumerate(self.table): - k,v,c = kvc[0:3]-1 # This is bug's source between yambo 4.4 and 5.0 check all this part of the class - i_v = v - self.nvbands # index de VB bands (start at 0) - i_c = c - self.ncbands - self.nvbands # index de CB bands (start at 0) - rho[k,i_v] += abs2(eivec[t]) +# rho = np.zeros([self.nkpoints, self.nvbands, n_excitons]) + + +# for i_exc, exciton in enumerate(excitons): +# # get the eigenstate +# eivec = self.eigenvectors[exciton-1] +# for t,kvc in enumerate(self.table): +# k,v,c = kvc[0:3]-1 # This is bug's source between yambo 4.4 and 5.0 check all this part of the class +# i_v = v - self.nvbands # index de VB bands (start at 0) +# i_c = c - self.ncbands - self.nvbands # index de CB bands (start at 0) +# rho[k,i_v,i_exc] += abs2(eivec[t]) # Eigenvalues Path contains in Full BZ energies_path = energies[band_indexes] @@ -348,15 +353,159 @@ def arpes_intensity(self,energies_db,path,excitons,ax): #,size=1,space='bands' energies_path -= max(energies_path[:,max(self.unique_vbands)]) plot_energies = energies_path[:,self.start_band:self.mband] - plot_rho = rho_path - plot_omega = omega_vkl_path[:,:,0] - - size *= 1.0/np.max(plot_rho) + + # LDA or GW band structure ybs_bands = YambopyBandStructure(plot_energies, band_kpoints, kpath=kpath) - ybs_omega = YambopyBandStructure(plot_omega, band_kpoints, weights=plot_rho, kpath=kpath, size=size) - ybs_bands.plot_ax(ax) - ybs_omega.plot_ax(ax) + print('shape energies_path') + nkpoints_path=energies_path.shape[0] + #exit() + # Intensity histogram + # I(k,omega_band) + omega_band = np.arange(0.0,7.0,0.01) + n_omegas = len(omega_band) + Intensity = np.zeros([n_omegas,nkpoints_path]) + Im = 1.0j + #for i_o in range(n_omegas): + + for i_o in range(n_omegas): + for i_k in range(nkpoints_path): + for i_v in range(self.nvbands): + for i_exc in range(n_excitons): + delta = 1.0/( omega_band[i_o] - omega_vkl_path[i_k,i_v,i_exc] + Im*0.1 ) + Intensity[i_o,i_k] += rho_path[i_k,i_v,i_exc]*delta.imag + + + distances = [0] + distance = 0 + for nk in range(1,nkpoints_path): + distance += np.linalg.norm(band_kpoints[nk]-band_kpoints[nk-1]) + distances.append(distance) + distances = np.array(distances) + X, Y = np.meshgrid(distances, omega_band) + print(X.shape,Y.shape) + print(Intensity.shape) + #Z = Intensity.reshape(, 21) + import matplotlib.pyplot as plt + plt.imshow(Intensity, interpolation='bilinear',cmap='viridis_r') + #plt.pcolor(X, Y, Intensity,cmap='viridis_r',shading='auto') + plt.show() + exit() + # ARPES band structure + ybs_omega = [] + for i_exc in range(n_excitons): + plot_omega = omega_vkl_path[:,:,i_exc] + plot_rho = rho_path[:,:,i_exc] + size *= 1.0/np.max(plot_rho) + ybs_omega.append( YambopyBandStructure(plot_omega, band_kpoints, weights=plot_rho, kpath=kpath, size=size) ) + + # Plot bands + ybs_bands.plot_ax(ax,color_bands='black',lw_label=2) + + for ybs in ybs_omega: + ybs.plot_ax(ax,color_bands='black',lw_label=0.1) + + return rho + + def calculate_omega(self,energies,excitons): + """ Calculate: + omega_vk,lambda = e_(v,k-q) + omega_(lambda,q) only for q=0 + """ + + n_excitons = len(excitons) + omega_vkl = np.zeros([self.nkpoints, self.nvbands,n_excitons]) + for i_l,exciton in enumerate(excitons): + for i_k in range(self.nkpoints): + for i_v in range(self.nvbands): + i_v2 = self.unique_vbands[i_v] + # omega_vk,lambda = e_(v,k-q) + omega_(lambda,q) + omega_vkl[i_k,i_v,i_l] = energies[i_k,i_v2] + self.eigenvalues.real[exciton-1] + + return omega_vkl + + def calculate_rho(self,excitons): + """ Calculate: + rho_vkl = Sum_{c} |A_cvk,l|^2 + """ + n_excitons = len(excitons) + rho = np.zeros([self.nkpoints, self.nvbands, n_excitons]) + for i_exc, exciton in enumerate(excitons): + # get the eigenstate + eivec = self.eigenvectors[exciton-1] + for t,kvc in enumerate(self.table): + k,v,c = kvc[0:3]-1 # This is bug's source between yambo 4.4 and 5.0 check all this part of the class + i_v = v - self.nvbands # index de VB bands (start at 0) + i_c = c - self.ncbands - self.nvbands # index de CB bands (start at 0) + rho[k,i_v,i_exc] += abs2(eivec[t]) + + return rho + + #def arpes_interpolate(self,energies,path,excitons,lpratio=5,f=None,size=1,verbose=True,**kwargs): + def arpes_interpolate(self,energies,path,excitons,lpratio=5,size=1,verbose=True,**kwargs): + """ Interpolate arpes bandstructure using SKW interpolation from Abipy + Change to the Fourier Transform Interpolation + Energies + """ + from abipy.core.skw import SkwInterpolator + + lattice = self.lattice + cell = (lattice.lat, lattice.red_atomic_positions, lattice.atomic_numbers) + nelect = 0 + # Here there is something strange... + fermie = kwargs.pop('fermie',0) + ## + symrel = [sym for sym,trev in zip(lattice.sym_rec_red,lattice.time_rev_list) if trev==False ] + time_rev = True + + n_excitons = len(excitons) + #weights = self.get_exciton_weights(excitons) + #weights = weights[:,self.start_band:self.mband] + rho = self.calculate_rho(excitons) + + #if f: weights = f(weights) + size *= 1.0/np.max(rho_w) + ibz_nkpoints = max(lattice.kpoints_indexes)+1 + print('ibz_nkpoints') + print(ibz_nkpoints) + kpoints = lattice.red_kpoints + print(ibz_nkpoints) + print(kpoints) + #map from bz -> ibz: + ibz_rho = np.zeros([ibz_nkpoints,self.nbands,n_excitons]) + ibz_kpoints = np.zeros([ibz_nkpoints,3]) + for idx_bz,idx_ibz in enumerate(lattice.kpoints_indexes): + ibz_rho[idx_ibz,:] = weights[idx_bz,:,:] + ibz_kpoints[idx_ibz] = lattice.red_kpoints[idx_bz] + + + #get eigenvalues along the path + if isinstance(energies,(YamboSaveDB,YamboElectronsDB)): + ibz_energies = energies.eigenvalues[:,self.start_band:self.mband] + elif isinstance(energies,YamboQPDB): + ibz_energies = energies.eigenvalues_qp + else: + raise ValueError("Energies argument must be an instance of YamboSaveDB," + "YamboElectronsDB or YamboQPDB. Got %s"%(type(energies))) + + #get omega along the path + + #interpolate energies + na = np.newaxis + skw = SkwInterpolator(lpratio,ibz_kpoints,ibz_energies[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) + kpoints_path = path.get_klist()[:,:3] + energies = skw.interp_kpts(kpoints_path).eigens + + #interpolate weights + na = np.newaxis + skw = SkwInterpolator(lpratio,ibz_kpoints,ibz_weights[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) + kpoints_path = path.get_klist()[:,:3] + exc_weights = skw.interp_kpts(kpoints_path).eigens + + #create band-structure object + exc_bands = YambopyBandStructure(energies[0],kpoints_path,kpath=path,weights=exc_weights[0],size=size,**kwargs) + exc_bands.set_fermi(self.nvbands) + + return exc_bands @@ -512,6 +661,7 @@ def get_exciton_bs(self,energies_db,path,excitons,size=1,space='bands',f=None,de if space == 'bands': bands_kpoints, energies, weights = self.exciton_bs(energies_db, path.kpoints, excitons, debug) + nkpoints = len(bands_kpoints) plot_energies = energies[:,self.start_band:self.mband] plot_weights = weights[:,self.start_band:self.mband] else: diff --git a/yambopy/plot/bandstructure.py b/yambopy/plot/bandstructure.py index 53ceb052..30cf1f42 100644 --- a/yambopy/plot/bandstructure.py +++ b/yambopy/plot/bandstructure.py @@ -177,6 +177,7 @@ def plot_ax(self,ax,xlim=None,ylim=None,ylabel='$\epsilon_{n\mathbf{k}}$ [eV]', c_bands = kwargs.pop('color_bands',None) c_weights = kwargs.pop('c_weights',None) c_label = kwargs.pop('c_label',None) + lw_label = kwargs.pop('lw_label',None) # Add option to plot lines or dots #linetype @@ -188,7 +189,7 @@ def plot_ax(self,ax,xlim=None,ylim=None,ylabel='$\epsilon_{n\mathbf{k}}$ [eV]', for ib,band in enumerate(self.bands.T): x = self.distances y = band-fermie - ax.plot(x,y,color=c_bands,**kwargs) + ax.plot(x,y,color=c_bands,lw=lw_label,**kwargs) # fill between if self.weights is not None: # and self.spin_proj is not None: dy = self.weights[:,ib]*size From a5d42b9d754b44ba0b27c9b5b0996dd2a76eaf54 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Thu, 17 Feb 2022 11:43:10 +0100 Subject: [PATCH 272/497] work around interpolation arpes --- yambopy/dbs/excitondb.py | 102 ++++++++++++++++++++++++++++----------- 1 file changed, 73 insertions(+), 29 deletions(-) diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index ec99aa65..e4441d64 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -357,6 +357,8 @@ def arpes_intensity(self,energies_db,path,excitons,ax): #,size=1,space='bands' # LDA or GW band structure ybs_bands = YambopyBandStructure(plot_energies, band_kpoints, kpath=kpath) + + # Intensity Plot print('shape energies_path') nkpoints_path=energies_path.shape[0] #exit() @@ -372,10 +374,9 @@ def arpes_intensity(self,energies_db,path,excitons,ax): #,size=1,space='bands' for i_k in range(nkpoints_path): for i_v in range(self.nvbands): for i_exc in range(n_excitons): - delta = 1.0/( omega_band[i_o] - omega_vkl_path[i_k,i_v,i_exc] + Im*0.1 ) + delta = 1.0/( omega_band[i_o] - omega_vkl_path[i_k,i_v,i_exc] + Im*0.2 ) Intensity[i_o,i_k] += rho_path[i_k,i_v,i_exc]*delta.imag - distances = [0] distance = 0 for nk in range(1,nkpoints_path): @@ -383,14 +384,22 @@ def arpes_intensity(self,energies_db,path,excitons,ax): #,size=1,space='bands' distances.append(distance) distances = np.array(distances) X, Y = np.meshgrid(distances, omega_band) - print(X.shape,Y.shape) - print(Intensity.shape) - #Z = Intensity.reshape(, 21) import matplotlib.pyplot as plt - plt.imshow(Intensity, interpolation='bilinear',cmap='viridis_r') - #plt.pcolor(X, Y, Intensity,cmap='viridis_r',shading='auto') + #plt.imshow(Intensity, interpolation='bilinear',cmap='viridis_r') + plt.pcolor(X, Y, Intensity,cmap='viridis_r',shading='auto') + # Excitonic Band Structure + for i_v in range(self.nvbands): + for i_exc in range(n_excitons): + plt.plot(distances,omega_vkl_path[:,i_v,i_exc],color='w',lw=0.5) + # Electronic Band Structure + + for i_b in range(energies_db.nbands): + plt.plot(distances,energies_path[:,i_b],lw=1.0,color='r') + plt.xlim((distances[0],distances[-1])) + plt.ylim((-5,10)) plt.show() exit() + # ARPES band structure ybs_omega = [] for i_exc in range(n_excitons): @@ -441,7 +450,7 @@ def calculate_rho(self,excitons): return rho #def arpes_interpolate(self,energies,path,excitons,lpratio=5,f=None,size=1,verbose=True,**kwargs): - def arpes_interpolate(self,energies,path,excitons,lpratio=5,size=1,verbose=True,**kwargs): + def arpes_interpolate(self,energies_db,path,excitons,lpratio=5,size=1,verbose=True,**kwargs): """ Interpolate arpes bandstructure using SKW interpolation from Abipy Change to the Fourier Transform Interpolation Energies @@ -457,54 +466,89 @@ def arpes_interpolate(self,energies,path,excitons,lpratio=5,size=1,verbose=True, symrel = [sym for sym,trev in zip(lattice.sym_rec_red,lattice.time_rev_list) if trev==False ] time_rev = True + # Electrons Eigenvalues FBZ + energies = energies_db.eigenvalues[self.lattice.kpoints_indexes] n_excitons = len(excitons) + rho = self.calculate_rho(excitons) + omega = self.calculate_omega(energies,excitons) #weights = self.get_exciton_weights(excitons) #weights = weights[:,self.start_band:self.mband] - rho = self.calculate_rho(excitons) + print('shapes') + print(rho.shape) + print(omega.shape) + print('end shapes') #if f: weights = f(weights) - size *= 1.0/np.max(rho_w) + size *= 1.0/np.max(rho) ibz_nkpoints = max(lattice.kpoints_indexes)+1 print('ibz_nkpoints') print(ibz_nkpoints) kpoints = lattice.red_kpoints print(ibz_nkpoints) print(kpoints) + #map from bz -> ibz: - ibz_rho = np.zeros([ibz_nkpoints,self.nbands,n_excitons]) + ibz_rho = np.zeros([ibz_nkpoints,self.nvbands,n_excitons]) ibz_kpoints = np.zeros([ibz_nkpoints,3]) + ibz_omega = np.zeros([ibz_nkpoints,self.nvbands,n_excitons]) for idx_bz,idx_ibz in enumerate(lattice.kpoints_indexes): - ibz_rho[idx_ibz,:] = weights[idx_bz,:,:] - ibz_kpoints[idx_ibz] = lattice.red_kpoints[idx_bz] - + ibz_rho[idx_ibz,:,:] = rho[idx_bz,:,:] + ibz_kpoints[idx_ibz] = lattice.red_kpoints[idx_bz] + ibz_omega[idx_ibz,:,:] = omega[idx_bz,:,:] - #get eigenvalues along the path - if isinstance(energies,(YamboSaveDB,YamboElectronsDB)): - ibz_energies = energies.eigenvalues[:,self.start_band:self.mband] - elif isinstance(energies,YamboQPDB): - ibz_energies = energies.eigenvalues_qp + #get electronic eigenvalues along the path + if isinstance(energies_db,(YamboSaveDB,YamboElectronsDB)): + ibz_energies = energies_db.eigenvalues[:,self.start_band:self.mband] + elif isinstance(energies_db,YamboQPDB): + ibz_energies = energies_db.eigenvalues_qp else: raise ValueError("Energies argument must be an instance of YamboSaveDB," "YamboElectronsDB or YamboQPDB. Got %s"%(type(energies))) - #get omega along the path + #interpolate rho + print('interpolating rho') + na = np.newaxis + skw = SkwInterpolator(lpratio,ibz_kpoints,ibz_rho[na,:,:,0],fermie,nelect,cell,symrel,time_rev,verbose=verbose) + kpoints_path = path.get_klist()[:,:3] + exc_rho = skw.interp_kpts(kpoints_path).eigens + + #interpolate omega + print('interpolating omega') + na = np.newaxis + skw = SkwInterpolator(lpratio,ibz_kpoints,ibz_omega[na,:,:,0],fermie,nelect,cell,symrel,time_rev,verbose=verbose) + kpoints_path = path.get_klist()[:,:3] + exc_omega = skw.interp_kpts(kpoints_path).eigens #interpolate energies + print('interpolating energies') na = np.newaxis + print(na) skw = SkwInterpolator(lpratio,ibz_kpoints,ibz_energies[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) kpoints_path = path.get_klist()[:,:3] - energies = skw.interp_kpts(kpoints_path).eigens - - #interpolate weights - na = np.newaxis - skw = SkwInterpolator(lpratio,ibz_kpoints,ibz_weights[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) + exc_energies = skw.interp_kpts(kpoints_path).eigens + + import matplotlib.pyplot as plt kpoints_path = path.get_klist()[:,:3] - exc_weights = skw.interp_kpts(kpoints_path).eigens + nkpoints_path = kpoints_path.shape[0] + distances = [0] + distance = 0 + for nk in range(1,nkpoints_path): + distance += np.linalg.norm(kpoints_path[nk]-kpoints_path[nk-1]) + distances.append(distance) + distances = np.array(distances) + plt.plot(distances,exc_omega[0,:,0]) + plt.plot(distances,exc_omega[0,:,1]) + plt.show() + #interpolate weights + #na = np.newaxis + #skw = SkwInterpolator(lpratio,ibz_kpoints,ibz_weights[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) + #kpoints_path = path.get_klist()[:,:3] + #exc_weights = skw.interp_kpts(kpoints_path).eigens #create band-structure object - exc_bands = YambopyBandStructure(energies[0],kpoints_path,kpath=path,weights=exc_weights[0],size=size,**kwargs) - exc_bands.set_fermi(self.nvbands) - + #exc_bands = YambopyBandStructure(energies[0],kpoints_path,kpath=path,weights=exc_weights[0],size=size,**kwargs) + #exc_bands.set_fermi(self.nvbands) + exit() return exc_bands From 694ad345b7f2bd3f77f990cc37a11d91c14eb573 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Thu, 17 Feb 2022 15:17:49 +0100 Subject: [PATCH 273/497] arpes intensity interpolated --- yambopy/dbs/excitondb.py | 38 +++++++++++++++++++++++++++++++++----- 1 file changed, 33 insertions(+), 5 deletions(-) diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index e4441d64..d53d379e 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -511,7 +511,7 @@ def arpes_interpolate(self,energies_db,path,excitons,lpratio=5,size=1,verbose=Tr skw = SkwInterpolator(lpratio,ibz_kpoints,ibz_rho[na,:,:,0],fermie,nelect,cell,symrel,time_rev,verbose=verbose) kpoints_path = path.get_klist()[:,:3] exc_rho = skw.interp_kpts(kpoints_path).eigens - + print(exc_rho.shape) #interpolate omega print('interpolating omega') na = np.newaxis @@ -526,7 +526,6 @@ def arpes_interpolate(self,energies_db,path,excitons,lpratio=5,size=1,verbose=Tr skw = SkwInterpolator(lpratio,ibz_kpoints,ibz_energies[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) kpoints_path = path.get_klist()[:,:3] exc_energies = skw.interp_kpts(kpoints_path).eigens - import matplotlib.pyplot as plt kpoints_path = path.get_klist()[:,:3] nkpoints_path = kpoints_path.shape[0] @@ -536,10 +535,39 @@ def arpes_interpolate(self,energies_db,path,excitons,lpratio=5,size=1,verbose=Tr distance += np.linalg.norm(kpoints_path[nk]-kpoints_path[nk-1]) distances.append(distance) distances = np.array(distances) - plt.plot(distances,exc_omega[0,:,0]) - plt.plot(distances,exc_omega[0,:,1]) - plt.show() + #plt.show() #interpolate weights + + # Intensity Plot + print('calculate intensity') + # Intensity histogram + # I(k,omega_band) + omega_band = np.arange(-5.0,10.0,0.01) + n_omegas = len(omega_band) + Intensity = np.zeros([n_omegas,nkpoints_path]) + Im = 1.0j + #for i_o in range(n_omegas): + exc_rho = np.array(exc_rho) + for i_o in range(n_omegas): + for i_k in range(nkpoints_path): + for i_v in range(self.nvbands): + #for i_exc in range(n_excitons): missing in the interpolation + delta = 1.0/( omega_band[i_o] - exc_omega[0,i_k,i_v] + Im*0.2 ) # check this + Intensity[i_o,i_k] += exc_rho[0,i_k,i_v]*delta.imag + + X, Y = np.meshgrid(distances, omega_band) + import matplotlib.pyplot as plt + plt.pcolor(X, Y, Intensity,cmap='viridis_r',shading='auto') + + plt.plot(distances,exc_omega[0,:,0],color='white',lw=0.5) + plt.plot(distances,exc_omega[0,:,1],color='white',lw=0.5) + + for i_b in range(exc_energies.shape[2]): + plt.plot(distances,exc_energies[0,:,i_b],lw=1.0,color='r') + plt.xlim((distances[0],distances[-1])) + plt.ylim((-5,10)) + + plt.show() #na = np.newaxis #skw = SkwInterpolator(lpratio,ibz_kpoints,ibz_weights[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) #kpoints_path = path.get_klist()[:,:3] From 4a85cfaca8581823d7b6c1d482c364a02f8cb8ba Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Fri, 18 Feb 2022 16:17:02 +0100 Subject: [PATCH 274/497] debugging arpes functioin --- yambopy/dbs/excitondb.py | 50 ++++++++++++++++++++++------------------ 1 file changed, 28 insertions(+), 22 deletions(-) diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index d53d379e..524d26c9 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -450,42 +450,48 @@ def calculate_rho(self,excitons): return rho #def arpes_interpolate(self,energies,path,excitons,lpratio=5,f=None,size=1,verbose=True,**kwargs): - def arpes_interpolate(self,energies_db,path,excitons,lpratio=5,size=1,verbose=True,**kwargs): - """ Interpolate arpes bandstructure using SKW interpolation from Abipy + def arpes_intensity_interpolated(self,energies_db,path,excitons,lpratio=5,f=None,size=1,verbose=True,**kwargs): + """ + Interpolate arpes bandstructure using SKW interpolation from Abipy (version 1) Change to the Fourier Transform Interpolation - Energies + DFT energies == energies_db + All is done internally. No use of the bandstructure class + (something to change) """ from abipy.core.skw import SkwInterpolator + + # Number of exciton states + n_excitons = len(excitons) + # Options kwargs + + # Here there is something strange... Alignment of the Bands Top Valence + fermie = kwargs.pop('fermie',0) + # Band set to zero + print('fermi energy is fermie?') + print(fermie) + + # Lattice and Symmetry Variables lattice = self.lattice cell = (lattice.lat, lattice.red_atomic_positions, lattice.atomic_numbers) - nelect = 0 - # Here there is something strange... - fermie = kwargs.pop('fermie',0) - ## + symrel = [sym for sym,trev in zip(lattice.sym_rec_red,lattice.time_rev_list) if trev==False ] time_rev = True - # Electrons Eigenvalues FBZ + nelect = 0 # Why? + + # DFT Eigenvalues FBZ energies = energies_db.eigenvalues[self.lattice.kpoints_indexes] - n_excitons = len(excitons) + # Rho FBZ rho = self.calculate_rho(excitons) + if f: rho = f(rho) + # Omega FBZ omega = self.calculate_omega(energies,excitons) - #weights = self.get_exciton_weights(excitons) - #weights = weights[:,self.start_band:self.mband] - print('shapes') - print(rho.shape) - print(omega.shape) - print('end shapes') - - #if f: weights = f(weights) + size *= 1.0/np.max(rho) + ibz_nkpoints = max(lattice.kpoints_indexes)+1 - print('ibz_nkpoints') - print(ibz_nkpoints) kpoints = lattice.red_kpoints - print(ibz_nkpoints) - print(kpoints) #map from bz -> ibz: ibz_rho = np.zeros([ibz_nkpoints,self.nvbands,n_excitons]) @@ -499,7 +505,7 @@ def arpes_interpolate(self,energies_db,path,excitons,lpratio=5,size=1,verbose=Tr #get electronic eigenvalues along the path if isinstance(energies_db,(YamboSaveDB,YamboElectronsDB)): ibz_energies = energies_db.eigenvalues[:,self.start_band:self.mband] - elif isinstance(energies_db,YamboQPDB): + elif isinstance(energies_db,YamboQPDB): # Check this works !!!! ibz_energies = energies_db.eigenvalues_qp else: raise ValueError("Energies argument must be an instance of YamboSaveDB," From 1f725d2486bd8a924c23e73b7616eea5f557f7e3 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Mon, 21 Feb 2022 14:09:15 +0100 Subject: [PATCH 275/497] fix bug calculate_rho construction --- yambopy/dbs/excitondb.py | 116 +++++++++++++++++++-------------------- 1 file changed, 57 insertions(+), 59 deletions(-) diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index 524d26c9..a6b5aba0 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -437,14 +437,20 @@ def calculate_rho(self,excitons): rho_vkl = Sum_{c} |A_cvk,l|^2 """ n_excitons = len(excitons) + print('self.nkpoints, self.nvbands, n_excitons') + print(self.nkpoints, self.nvbands, n_excitons) + print('self.unique_vbands') + print(self.unique_vbands) + print('self.unique_cbands') + print(self.unique_cbands) rho = np.zeros([self.nkpoints, self.nvbands, n_excitons]) for i_exc, exciton in enumerate(excitons): # get the eigenstate eivec = self.eigenvectors[exciton-1] for t,kvc in enumerate(self.table): k,v,c = kvc[0:3]-1 # This is bug's source between yambo 4.4 and 5.0 check all this part of the class - i_v = v - self.nvbands # index de VB bands (start at 0) - i_c = c - self.ncbands - self.nvbands # index de CB bands (start at 0) + i_v = v - self.unique_vbands[0] # index de VB bands (start at 0) + #i_c = c - self.unique_cbands[0] # index de CB bands (start at 0) rho[k,i_v,i_exc] += abs2(eivec[t]) return rho @@ -459,17 +465,23 @@ def arpes_intensity_interpolated(self,energies_db,path,excitons,lpratio=5,f=None (something to change) """ from abipy.core.skw import SkwInterpolator + Im = 1.0j # Imaginary # Number of exciton states n_excitons = len(excitons) # Options kwargs - # Here there is something strange... Alignment of the Bands Top Valence - fermie = kwargs.pop('fermie',0) - # Band set to zero - print('fermi energy is fermie?') - print(fermie) + # Alignment of the Bands Top Valence + fermie = kwargs.pop('fermie',0) + # Parameters ARPES Intensity + omega_width = kwargs.pop('omega_width',0) + omega_1 = kwargs.pop('omega_1',0) + omega_2 = kwargs.pop('omega_2',0) + omega_step = kwargs.pop('omega_step',0) + omega_band = np.arange(omega_1,omega_2,omega_step) + n_omegas = len(omega_band) + # Lattice and Symmetry Variables lattice = self.lattice @@ -502,7 +514,7 @@ def arpes_intensity_interpolated(self,energies_db,path,excitons,lpratio=5,f=None ibz_kpoints[idx_ibz] = lattice.red_kpoints[idx_bz] ibz_omega[idx_ibz,:,:] = omega[idx_bz,:,:] - #get electronic eigenvalues along the path + #get DFT or GW eigenvalues if isinstance(energies_db,(YamboSaveDB,YamboElectronsDB)): ibz_energies = energies_db.eigenvalues[:,self.start_band:self.mband] elif isinstance(energies_db,YamboQPDB): # Check this works !!!! @@ -511,73 +523,59 @@ def arpes_intensity_interpolated(self,energies_db,path,excitons,lpratio=5,f=None raise ValueError("Energies argument must be an instance of YamboSaveDB," "YamboElectronsDB or YamboQPDB. Got %s"%(type(energies))) - #interpolate rho - print('interpolating rho') - na = np.newaxis - skw = SkwInterpolator(lpratio,ibz_kpoints,ibz_rho[na,:,:,0],fermie,nelect,cell,symrel,time_rev,verbose=verbose) - kpoints_path = path.get_klist()[:,:3] - exc_rho = skw.interp_kpts(kpoints_path).eigens - print(exc_rho.shape) - #interpolate omega - print('interpolating omega') - na = np.newaxis - skw = SkwInterpolator(lpratio,ibz_kpoints,ibz_omega[na,:,:,0],fermie,nelect,cell,symrel,time_rev,verbose=verbose) + # set k-path kpoints_path = path.get_klist()[:,:3] - exc_omega = skw.interp_kpts(kpoints_path).eigens + distances = calculate_distances(kpoints_path) + nkpoints_path = kpoints_path.shape[0] - #interpolate energies - print('interpolating energies') na = np.newaxis - print(na) - skw = SkwInterpolator(lpratio,ibz_kpoints,ibz_energies[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) - kpoints_path = path.get_klist()[:,:3] - exc_energies = skw.interp_kpts(kpoints_path).eigens + rho_path = np.zeros([1, nkpoints_path, self.nvbands, n_excitons]) + omega_path = np.zeros([1, nkpoints_path, self.nvbands, n_excitons]) + + for i_exc in range(n_excitons): + + # interpolate rho along the k-path + skw_rho = SkwInterpolator(lpratio,ibz_kpoints,ibz_rho[na,:,:,i_exc],fermie,nelect,cell,symrel,time_rev,verbose=verbose) + rho_path[0,:,:,i_exc] = skw_rho.interp_kpts(kpoints_path).eigens + + # interpolate omega along the k-path + skw_omega = SkwInterpolator(lpratio,ibz_kpoints,ibz_omega[na,:,:,i_exc],fermie,nelect,cell,symrel,time_rev,verbose=verbose) + omega_path[0,:,:,i_exc] = skw_omega.interp_kpts(kpoints_path).eigens + + # interpolate energies + skw_energie = SkwInterpolator(lpratio,ibz_kpoints,ibz_energies[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) + energies_path = skw_energie.interp_kpts(kpoints_path).eigens + import matplotlib.pyplot as plt - kpoints_path = path.get_klist()[:,:3] - nkpoints_path = kpoints_path.shape[0] - distances = [0] - distance = 0 - for nk in range(1,nkpoints_path): - distance += np.linalg.norm(kpoints_path[nk]-kpoints_path[nk-1]) - distances.append(distance) - distances = np.array(distances) - #plt.show() - #interpolate weights - # Intensity Plot - print('calculate intensity') - # Intensity histogram # I(k,omega_band) - omega_band = np.arange(-5.0,10.0,0.01) - n_omegas = len(omega_band) Intensity = np.zeros([n_omegas,nkpoints_path]) - Im = 1.0j - #for i_o in range(n_omegas): - exc_rho = np.array(exc_rho) - for i_o in range(n_omegas): - for i_k in range(nkpoints_path): - for i_v in range(self.nvbands): - #for i_exc in range(n_excitons): missing in the interpolation - delta = 1.0/( omega_band[i_o] - exc_omega[0,i_k,i_v] + Im*0.2 ) # check this - Intensity[i_o,i_k] += exc_rho[0,i_k,i_v]*delta.imag + + for i_exc in range(n_excitons): + for i_o in range(n_omegas): + for i_k in range(nkpoints_path): + for i_v in range(self.nvbands): + delta = 1.0/( omega_band[i_o] - omega_path[0, i_k, i_v, i_exc] + Im*omega_width ) # check this + Intensity[i_o,i_k] += rho_path[0, i_k, i_v, i_exc]*delta.imag X, Y = np.meshgrid(distances, omega_band) import matplotlib.pyplot as plt plt.pcolor(X, Y, Intensity,cmap='viridis_r',shading='auto') - plt.plot(distances,exc_omega[0,:,0],color='white',lw=0.5) - plt.plot(distances,exc_omega[0,:,1],color='white',lw=0.5) + for i_exc in range(n_excitons): + for i_v in range(self.nvbands): + plt.plot(distances,omega_path[0,:,i_v,i_exc],color='white',lw=0.5) + + #for i_b in range(energies_path.shape[2]): + for i_b in range(9): + plt.plot(distances,energies_path[0,:,i_b],lw=0.5,color='r') + plt.plot(distances,energies_path[0,:,i_b+9]+0.55,lw=0.5,color='r') - for i_b in range(exc_energies.shape[2]): - plt.plot(distances,exc_energies[0,:,i_b],lw=1.0,color='r') plt.xlim((distances[0],distances[-1])) - plt.ylim((-5,10)) + plt.ylim((omega_1,omega_2)) + #plt. plt.show() - #na = np.newaxis - #skw = SkwInterpolator(lpratio,ibz_kpoints,ibz_weights[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) - #kpoints_path = path.get_klist()[:,:3] - #exc_weights = skw.interp_kpts(kpoints_path).eigens #create band-structure object #exc_bands = YambopyBandStructure(energies[0],kpoints_path,kpath=path,weights=exc_weights[0],size=size,**kwargs) From a5a5e3db1deba8d127d72b449b27393802626f4a Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Tue, 22 Feb 2022 14:39:51 +0100 Subject: [PATCH 276/497] bug fixes of arpes in excitondb --- yambopy/dbs/excitondb.py | 42 +++++++++++++++++++++++++++------------- 1 file changed, 29 insertions(+), 13 deletions(-) diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index a6b5aba0..56156a8f 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -479,9 +479,10 @@ def arpes_intensity_interpolated(self,energies_db,path,excitons,lpratio=5,f=None omega_1 = kwargs.pop('omega_1',0) omega_2 = kwargs.pop('omega_2',0) omega_step = kwargs.pop('omega_step',0) - omega_band = np.arange(omega_1,omega_2,omega_step) + omega_band = np.arange(omega_1,omega_2,omega_step) n_omegas = len(omega_band) - + cmap_name = kwargs.pop('cmap_name',0) + scissor = kwargs.pop('scissor',0) # Lattice and Symmetry Variables lattice = self.lattice @@ -546,6 +547,10 @@ def arpes_intensity_interpolated(self,energies_db,path,excitons,lpratio=5,f=None skw_energie = SkwInterpolator(lpratio,ibz_kpoints,ibz_energies[na,:,:],fermie,nelect,cell,symrel,time_rev,verbose=verbose) energies_path = skw_energie.interp_kpts(kpoints_path).eigens + top_valence_band = np.max(energies_path[0,:,0:self.nvbands]) + omega_path = omega_path - top_valence_band + energies_path = energies_path - top_valence_band + import matplotlib.pyplot as plt # I(k,omega_band) @@ -560,28 +565,39 @@ def arpes_intensity_interpolated(self,energies_db,path,excitons,lpratio=5,f=None X, Y = np.meshgrid(distances, omega_band) import matplotlib.pyplot as plt - plt.pcolor(X, Y, Intensity,cmap='viridis_r',shading='auto') - for i_exc in range(n_excitons): - for i_v in range(self.nvbands): - plt.plot(distances,omega_path[0,:,i_v,i_exc],color='white',lw=0.5) + # Plot I(k,w) + plt.pcolor(X, Y, Intensity,cmap=cmap_name,shading='auto') + + # Plot Excitonic Energies + #for i_exc in range(n_excitons): + # for i_v in range(self.nvbands): + # plt.plot(distances,omega_path[0,:,i_v,i_exc],color='white',lw=0.5) + + # Plot Valence Band Energies #for i_b in range(energies_path.shape[2]): - for i_b in range(9): - plt.plot(distances,energies_path[0,:,i_b],lw=0.5,color='r') - plt.plot(distances,energies_path[0,:,i_b+9]+0.55,lw=0.5,color='r') + for i_b in range(self.nvbands): + plt.plot(distances,energies_path[0,:,i_b],lw=1.0,color='white') + for i_b in range(self.ncbands): + plt.plot(distances,energies_path[0,:,i_b+self.nvbands]+scissor,lw=1.0,color='white') + #plt.plot(distances,energies_path[0,:,i_b+9],lw=0.5,color='r') plt.xlim((distances[0],distances[-1])) - plt.ylim((omega_1,omega_2)) - #plt. + plt.ylim((omega_1,omega_2-omega_width)) + #plt.axhline(np.max(energies_path[0,:,0:self.nvbands]),c='white') + for kpoint, klabel, distance in path: + plt.axvline(distance,c='w') + plt.xticks(path.distances,path.klabels) plt.show() #create band-structure object #exc_bands = YambopyBandStructure(energies[0],kpoints_path,kpath=path,weights=exc_weights[0],size=size,**kwargs) #exc_bands.set_fermi(self.nvbands) - exit() - return exc_bands + #exit() + #return exc_bands + return From ca2a7e0a5a0b4b1c59869a21e47181e7ab8db579 Mon Sep 17 00:00:00 2001 From: Miki Bonacci Date: Thu, 24 Feb 2022 12:05:05 +0100 Subject: [PATCH 277/497] update for aiida parsing --- dist/yambopy-1-py3.8.egg | Bin 431204 -> 431293 bytes yambopy/dbs/excitondb.py | 4 ++-- yambopy/io/outputfile.py | 10 ++++++++-- yambopy/recipes.py | 2 +- 4 files changed, 11 insertions(+), 5 deletions(-) diff --git a/dist/yambopy-1-py3.8.egg b/dist/yambopy-1-py3.8.egg index 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z%OJ4_{RNyJjk}GZ{QMe4loMLTtc9|3ZJfblblmR;2(t4x4ocKpz-uw(~DUi{{4ic!li7=#_$P4}AfH+PKW>bh$uZYlYl(>!Qzcmk;<594wqi{MNZ7shC0<6wF zC_JOr7%wj#h^+$ipe-BXLz}<>v>-ON=dTMC(X~e$nFLhXb_r9SSt4%5phhR4k@538 zEJy$v_&Yz~C-jbEhBApjcGY_4n z^s(*V0huQWb(|$d5$1pr(m)7vTpt9Om^e0AY}SL>N#G!USr5KX0_ym#BTyn4g(C~y zlfhwvwjqFxhG3iIe+zBHqvHmPT*m-RItJwafTMm19TEmHIu~>?0$8iZvXMz)W*V<5 zaY0EFfOS@@Bie?C%ne?KOaU}71H1q5Vvat364EW!42fF;HhAkYU;@uA(NIPH2STol AMF0Q* diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index 7475fc88..2e71e499 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -121,7 +121,7 @@ def transitions_v_to_c(self): #add elements to dictionary kidx = set() for eh,kvc in enumerate(self.table-1): - k,v,c = kvc + k,v,c = kvc[0:3] kidx.add(k) transitions_v_to_c[(v,c)].append((k,eh)) self.nkpoints = len(kidx) @@ -304,7 +304,7 @@ def get_exciton_weights(self,excitons): #add weights sum_weights = 0 for t,kcv in enumerate(self.table): - k,c,v = kcv-1 + k,c,v = kcv[0:3]-1 this_weight = abs2(eivec[t]) weights[k,c] += this_weight weights[k,v] += this_weight diff --git a/yambopy/io/outputfile.py b/yambopy/io/outputfile.py index b8a5bd21..8c7cac90 100644 --- a/yambopy/io/outputfile.py +++ b/yambopy/io/outputfile.py @@ -86,8 +86,14 @@ def get_cell(self): Get information about the unit cell (lattice vectors, atom types, positions, kpoints and symmetry operations) from the SAVE folder. """ - path = os.path.join(self.save_folder,'SAVE/ns.db1') - self.lattice = YamboLatticeDB.from_db_file(path) + try: + path = os.path.join(self.save_folder,'SAVE/ns.db1') + self.lattice = YamboLatticeDB.from_db_file(path) + except: #AiiDA + path = self.save_folder+'/ns.db1' + self.lattice = YamboLatticeDB.from_db_file(path) + + def get_outputfile(self): """ diff --git a/yambopy/recipes.py b/yambopy/recipes.py index 3672e2ce..96671110 100644 --- a/yambopy/recipes.py +++ b/yambopy/recipes.py @@ -227,7 +227,7 @@ def merge_qp(output,files,verbose=False): datasets = [ Dataset(filename) for filename in filenames] QP_table, QP_kpts, QP_E_E0_Z = [], [], [] for d,filename in zip(datasets,filenames): - _, nkpoints, nqps, _, nstrings = list(map(int,d['PARS'][:])) + _, nkpoints, nqps, _, nstrings, = list(map(int,d['PARS'][:])) print("filename: ", filename) if verbose: print("description:") From 78eebe2f0d7d7aa9b2490ffd9faf48b47d680036 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Tue, 1 Mar 2022 15:19:48 +0100 Subject: [PATCH 278/497] Rewrote elphondb. New plot and utility functions and now it correctly gets dvscf/(2*ph_E) --- yambopy/dbs/elphondb.py | 336 +++++++++++++++------------------------ yambopy/plot/plotting.py | 55 ++++++- 2 files changed, 185 insertions(+), 206 deletions(-) diff --git a/yambopy/dbs/elphondb.py b/yambopy/dbs/elphondb.py index 06d75195..65e66a7b 100644 --- a/yambopy/dbs/elphondb.py +++ b/yambopy/dbs/elphondb.py @@ -8,28 +8,45 @@ from math import sqrt import numpy as np import os +import matplotlib.pyplot as plt +from mpl_toolkits.mplot3d import Axes3D from yambopy.units import ha2ev, ev2cm1, I +from yambopy.plot.plotting import add_fig_kwargs,BZ_hexagon,shifted_grids_2D class YamboElectronPhononDB(): """ Python class to read the electron-phonon matrix elements from yambo. - By default it reads dimension of elph parameters and qpoints. + By default it reads the full databases including fragments. - - Call function read_frequencies for frequencies. - - Call function read_eigenmodes for phonon modes. - - Call function read_elph for electron-phonon matrix elements. - - Call function read_DB to read everything. - - Call function get_gkkp_sq for squared matrix elements (gkkp_sq) - - Call function get_gkkp_mixed for mixed matrix elements (gkkp_mixed) + - Input: YamboLatticeDB object, paths of ndb.elph* and ns.db1 + - Input: if not read_all, read only header + + - Usage and main variables: + + :: yph = YamboElectronPhononDB(ylat,folder_gkkp=path1,save=path2) + + :: yph.ph_energies #Phonon energies (eV) + :: yph.ph_eigenvectors #Phonon modes + :: yph.gkkp #El-ph matrix elements (by default normalised with ph. energies): + :: yph.gkkp_bare + :: yph.gkkp_sq #Couplings (square) + :: yph.gkkp_bare_sq + :: yph.gkkp_mixed #Coupling (mixed bare-dressed) - Format: + Formats: + - modes[ix][iat][il] - gkkp[iq][ik][il][ib1][ib2] - Plot(s) provided: - - Call function plot for scatterplot in the BZ of G_{nk} = 1/N_q * \sum_{q,nu} | elph_{qnu,knn} |^2 + Plots provided: + - Call function plot for scatterplot in the k-BZ of any quantity A(k)_{iq,ib1,ib2,inu} + -- if plt_show, show plot at runtime + -- if plt_cbar, add colorbar + + Example, plot of |g(k)_{0,3,4,4}|: + :: yph.plot_elph( np.abs(yph.gkkp[0,:,3,4,4]) ) """ - def __init__(self,lattice,filename='ndb.elph_gkkp',folder_gkkp='SAVE',save='SAVE'): + def __init__(self,lattice,filename='ndb.elph_gkkp',folder_gkkp='SAVE',save='SAVE',read_all=True): # Find correct database names if os.path.isfile("%s/ndb.elph_gkkp"%folder_gkkp): filename='%s/ndb.elph_gkkp'%folder_gkkp @@ -72,17 +89,40 @@ def __init__(self,lattice,filename='ndb.elph_gkkp',folder_gkkp='SAVE',save='SAVE except KeyError: database.close() - #Check how many databases are present self.nfrags = self.nqpoints for iq in range(self.nqpoints): if not os.path.isfile("%s%d"%(self.frag_filename,iq+1)): self.nfrags = iq break + + # Keep reading + if read_all: self.read_full_DB() + + def read_full_DB(self): + """ + Read all variables in the ndb.elph_gkkp* dbs as attributes of this class + """ + + # Frequencies + self.read_frequencies() + + # Eigenmodes + self.read_eigenmodes() + + # matrix elements plus if they exist + self.read_elph() + if self.are_bare_there: self.read_elph(kind='bare') + + # Get square matrix elements + self.get_gkkp_sq() + + # Get the symmetrised dressed-bare coupling + if self.are_bare_there: self.get_gkkp_mixed() def read_frequencies(self): """ - Read phonon frequencies + Read phonon frequencies in eV """ self.ph_energies = np.zeros([self.nfrags,self.nmodes]) @@ -105,227 +145,113 @@ def read_eigenmodes(self): eigs_q = database.variables['POLARIZATION_VECTORS'][:].T self.ph_eigenvectors[iq] = eigs_q[0,:,:,:] + eigs_q[1,:,:,:]*I database.close() - - def read_elph(self,iq=-1,ik=-1,ib1=-1,ib2=-1,ib_rnge=None,inu=-1,read_bare=False): - """ - Driver to read electron-phonon matrix elements: - - - If no options are specified, read all calling read_elph_full - - If options (q) or (k,b1,b2,b_range) are specified, read the appropriate slice of the gkkp - - If read_bare=True is specified, read bare elph matrix elements if present - - """ - self.var_nm = 'ELPH_GKKP_Q' - if read_bare: - if self.are_bare_there: self.var_nm = 'ELPH_GKKP_BARE_Q' - else: raise ValueError("The bare couplings are not present.") - - # Read a single q - if iq>-1: - if not iq-1 and ib_rnge[1]-1 and ib2>-1 and ik>-1 ): - if ib1-1 and ib2>-1 ): - if ib1= self.nbands: raise ValueError("The BAND index %d is not present."%ib) - if inu > self.nmodes: raise ValueError("The MODE index %d is not present."%inu) - - # Get raw data to plot - kx, ky, kz = self.car_kpoints.T - data = self.read_elph(ib1=ib,ib2=ib,read_bare=read_bare) - - # Prepare function G_{nk} - to_plot = np.zeros(self.nkpoints) - for iq in range(self.nfrags): #[ATTENTION] the sum will be performed on the AVAILABLE qpts. - if inu>-1: - to_plot += np.abs(data[iq,:,inu])**2. - else: - for i_mode in range(self.nmodes): to_plot += np.abs(data[iq,:,i_mode])**2. - to_plot = to_plot/self.nqpoints - norm_to_plot = to_plot/max(to_plot) - - # Plot format and layout - ax = fig.add_subplot(111, projection='3d') - ax.set_xlabel('kx') - ax.set_ylabel('ky') - ax.set_zlabel('kz') - ax.set_aspect('equal') - ax.axes.get_xaxis().set_visible(False) - ax.axes.get_yaxis().set_visible(False) - xlim, ylim, zlim = max(kx), max(ky), max(kz) - ax.set_xlim(-xlim,xlim) - ax.set_ylim(-ylim,ylim) - ax.set_ylim(-zlim,zlim) - - # Plot title - if inu>-1: ax.set_title(r'$G^\lambda_{nk} = \frac{1}{N_q} \sum_q \left| elph^{q\lambda}_{knn} \right|^2$') - else: ax.set_title(r'$G_{nk} = \frac{1}{N_q} \sum_{q\lambda} \left| g^{q\lambda}_{knn} \right|^2$') - - # Reciprocal lattice vectors - lx,ly,lz = [ np.linalg.norm(self.rlat[i]) for i in range(3) ] - ax.quiver(0., 0., 0., self.rlat[0,0], self.rlat[0,1], self.rlat[0,2], length=lx, normalize=True, color='black') - ax.quiver(0., 0., 0., self.rlat[1,0], self.rlat[1,1], self.rlat[1,2], length=ly, normalize=True, color='black') - ax.quiver(0., 0., 0., self.rlat[2,0], self.rlat[2,1], self.rlat[2,2], length=lz, normalize=True, color='black') - - # Gamma point - ax.scatter(0.,0.,0.,marker='*',s=2./3.*size,edgecolors='black',facecolors='black', zorder=-1) - - # Actual plot - plot = ax.scatter(kx,ky,kz,marker='o',s=size*norm_to_plot,edgecolors='black',c=norm_to_plot,cmap=color_map,zorder=1) - fig.colorbar(plot) + g = np.zeros([self.nfrags,self.nkpoints,self.nmodes,self.nbands,self.nbands],dtype=np.complex64) + for iq in range(self.nfrags): + for inu in range(self.nmodes): + if iq==0 and inu in [0,1,2]: + g[iq,:,inu,:,:] = 0.*g[iq,:,inu,:,:] # Remove acoustic branches + else: + ph_E = self.ph_energies[iq,inu]/ha2ev # Put back the energies in Hartree units + g[iq,:,inu,:,:] = dvscf[iq,:,inu,:,:]/np.sqrt(2.*ph_E) + return g def get_gkkp_sq(self,read_bare=False): """ Return g^2 """ - self.read_elph(read_bare=read_bare) self.gkkp_sq = np.abs(self.gkkp)**2. + if self.are_bare_there: self.gkkp_bare_sq = np.abs(self.gkkp_bare)**2. def get_gkkp_mixed(self): """ Return the symmetrised dressed-bare coupling """ - self.read_elph() - self.read_elph(read_bare=True) self.gkkp_mixed = np.real(self.gkkp)*np.real(self.gkkp_bare)+np.imag(self.gkkp)*np.imag(self.gkkp_bare) + + @add_fig_kwargs + def plot_elph(self,data,plt_show=False,plt_cbar=False,**kwargs): + """ + 2D scatterplot in the k-BZ of the quantity A_{k}(ib1,ib2,inu,iq). + Band and q-kpoint indices are user-specified. + + - if plt_show plot is shown + - if plt_cbar colorbar is shown + - kwargs example: marker='H', s=300, cmap='viridis', etc. + + NB: So far requires a 2D system. + Can be improved to plot BZ planes at constant k_z for 3D systems. + """ + kpts = self.car_kpoints + + # Input check + if len(data)!=len(kpts): + raise ValueError('Something wrong in data dimensions (%d data vs %d kpts)'%(len(data),len(kpts))) + + # Global plot stuff + self.fig, self.ax = plt.subplots(1, 1) + self.ax.add_patch(BZ_hexagon(self.rlat)) + + if plt_cbar: + if 'cmap' in kwargs.keys(): color_map = plt.get_cmap(kwargs['cmap']) + else: color_map = plt.get_cmap('viridis') + lim = 1.05*np.linalg.norm(self.rlat[0]) + self.ax.set_xlim(-lim,lim) + self.ax.set_ylim(-lim,lim) + + # Reproduce plot also in adjacent BZs + BZs = shifted_grids_2D(kpts,self.rlat) + for kpts_s in BZs: plot=self.ax.scatter(kpts_s[:,0],kpts_s[:,1],c=data,**kwargs) + + if plt_cbar: self.fig.colorbar(plot) + + plt.gca().set_aspect('equal') + + if plt_show: + plt.show() + else: + print("Plot ready.\nYou can customise adding savefig, title, labels, text, show, etc...") + def __str__(self): try: self.ph_energies diff --git a/yambopy/plot/plotting.py b/yambopy/plot/plotting.py index f9b4927a..fceae3fd 100644 --- a/yambopy/plot/plotting.py +++ b/yambopy/plot/plotting.py @@ -1,4 +1,6 @@ - +from matplotlib.patches import RegularPolygon +from matplotlib.colors import to_rgba +import numpy as np def add_fig_kwargs(func): """ @@ -30,3 +32,54 @@ def wrapper(*args, **kwargs): plt.show() return fig return wrapper + +def BZ_hexagon(rlat,center=(0.,0.),orientation=np.radians(30),color='white',linewidth=2): + """ + Returns hexagonal borders of 2D Wigner-Seitz cells to aid in k/q-space plotting + to be added with ax.add_patch(BZ_hexagon) + + - rlat: reciprocal lattice vectors from YamboLatticeDB + - center,orientation, color, linewidth are RegularPolygon parameters + """ + + # Reshape rlat + rlat = np.array([[rlat[0,0],rlat[0,1]],[rlat[1,0],rlat[1,1]]]) + + # Hexagon radius + radius = np.linalg.norm(rlat[0]/np.sqrt(3.)) + + # Matplotlib patch + hexagon=RegularPolygon(center,numVertices=6,radius=radius,\ + orientation=orientation,facecolor=to_rgba('white',0.),\ + edgecolor=to_rgba(color,1.),linewidth=linewidth) + + return hexagon + +def shifted_grids_2D(k,b): + """ + Shift a 2D k/q-point in the adjacent BZs. + + Inputs: + - k is kgrid in c.c. + - b is ylat.rlat in c.c. (reciprocal lattice vectors) + + Returns a list of the original plus the eight 2D shifted grids + """ + N_k = len(k) + N_dim = 2 + N_BZ = 9 + + c = [] + for i in range(-N_dim+1,N_dim): # Fill translation coefficients + for j in range(-N_dim+1,N_dim): c.append( [i,j] ) + + shifted_grids = [] + for ig in range(N_BZ): # Each shifted grid is an element of the list + k_shift = np.zeros((N_k,3)) + for i in range(N_dim): + k_shift[:,i] = k[:,i]+c[ig][0]*b[0,i]+c[ig][1]*b[1,i] + shifted_grids.append(k_shift) + + return shifted_grids + + From 517453ff49a8cb20f8479a58aa786284ef1ff0f3 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Tue, 1 Mar 2022 15:28:59 +0100 Subject: [PATCH 279/497] Added some comments to new version of elphondb --- yambopy/dbs/elphondb.py | 15 +++++++-------- 1 file changed, 7 insertions(+), 8 deletions(-) diff --git a/yambopy/dbs/elphondb.py b/yambopy/dbs/elphondb.py index 65e66a7b..09a7803b 100644 --- a/yambopy/dbs/elphondb.py +++ b/yambopy/dbs/elphondb.py @@ -189,7 +189,7 @@ def scale_g(self,dvscf): for iq in range(self.nfrags): for inu in range(self.nmodes): if iq==0 and inu in [0,1,2]: - g[iq,:,inu,:,:] = 0.*g[iq,:,inu,:,:] # Remove acoustic branches + g[iq,:,inu,:,:] = 0. # Remove acoustic branches else: ph_E = self.ph_energies[iq,inu]/ha2ev # Put back the energies in Hartree units g[iq,:,inu,:,:] = dvscf[iq,:,inu,:,:]/np.sqrt(2.*ph_E) @@ -211,9 +211,10 @@ def get_gkkp_mixed(self): @add_fig_kwargs def plot_elph(self,data,plt_show=False,plt_cbar=False,**kwargs): """ - 2D scatterplot in the k-BZ of the quantity A_{k}(ib1,ib2,inu,iq). - - Band and q-kpoint indices are user-specified. + 2D scatterplot in the k-BZ of the quantity A_{k}(iq,inu,ib1,ib2). + + Any real quantity which is a function of only the k-grid may be supplied. + The indices iq,inu,ib1,ib2 are user-specified. - if plt_show plot is shown - if plt_cbar colorbar is shown @@ -247,10 +248,8 @@ def plot_elph(self,data,plt_show=False,plt_cbar=False,**kwargs): plt.gca().set_aspect('equal') - if plt_show: - plt.show() - else: - print("Plot ready.\nYou can customise adding savefig, title, labels, text, show, etc...") + if plt_show: plt.show() + else: print("Plot ready.\nYou can customise adding savefig, title, labels, text, show, etc...") def __str__(self): From 50666c2c1fce30c5f33528f042621b4fb8b3ec49 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Wed, 2 Mar 2022 08:38:39 +0100 Subject: [PATCH 280/497] fix eigenvalues savedb --- yambopy/dbs/savedb.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/yambopy/dbs/savedb.py b/yambopy/dbs/savedb.py index f647502c..65b40b3b 100644 --- a/yambopy/dbs/savedb.py +++ b/yambopy/dbs/savedb.py @@ -79,7 +79,7 @@ def from_db_file(cls,folder='.',filename='ns.db1'): args = dict( atomic_numbers = atomic_numbers, car_atomic_positions = atomic_positions, - eigenvalues = database.variables['EIGENVALUES'][:,:]*ha2ev, + eigenvalues = database.variables['EIGENVALUES'][0,:]*ha2ev, sym_car = database.variables['SYMMETRY'][:], kpts_iku = database.variables['K-POINTS'][:].T, lat = database.variables['LATTICE_VECTORS'][:].T, From 87fafdbc21946e5ac60bd0025c1677091073dfb0 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Thu, 3 Mar 2022 11:05:03 +0100 Subject: [PATCH 281/497] Fixed bug in elphondb where reshape instead of swapaxes was used to manipulate gkkp array --- yambopy/dbs/elphondb.py | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/yambopy/dbs/elphondb.py b/yambopy/dbs/elphondb.py index 09a7803b..5822ef6c 100644 --- a/yambopy/dbs/elphondb.py +++ b/yambopy/dbs/elphondb.py @@ -153,6 +153,11 @@ def read_elph(self,kind='dressed',scale_g_with_ph_energies=True): - kind is 'dressed' or 'bare' - var_nm is 'ELPH_GKKP_Q' or 'ELPH_GKKP_BARE_Q' - If scale_g_with_ph_energies they are divided by sqrt(2*ph_E) + + NB: ELPH_GKKP_Q is saved by yambo as (2,mode,bnd1,bnd2,k), but netCDF stores + the *transpose* (k,bnd2,bnd1,mode,2). + We want to change it to complex (k,mode,bnd1,bnd2), therefore we need to + *swap* bnd2<->mode. """ if kind!='dressed' and kind!='bare': raise ValueError("Wrong kind %s (can be 'dressed' [Default] or 'bare')"%kind) @@ -166,7 +171,7 @@ def read_elph(self,kind='dressed',scale_g_with_ph_energies=True): fil = self.frag_filename + "%d"%(iq+1) database = Dataset(fil) gkkp = database.variables['%s%d'%(var_nm,iq+1)][:] - gkkp_full[iq] = (gkkp[:,:,:,:,0] + I*gkkp[:,:,:,:,1]).reshape([self.nkpoints,self.nmodes,self.nbands,self.nbands]) + gkkp_full[iq] = np.swapaxes(gkkp[:,:,:,:,0] + I*gkkp[:,:,:,:,1],-1,1) database.close() # Check integrity of elph values From 741c49af89dcdd7f508e0be4a02a6cbced561458 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Sun, 13 Mar 2022 15:10:51 +0100 Subject: [PATCH 282/497] fix. spin polarized works in nscftask --- yambopy/io/factories.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/yambopy/io/factories.py b/yambopy/io/factories.py index 68695c45..4fad2a94 100644 --- a/yambopy/io/factories.py +++ b/yambopy/io/factories.py @@ -461,7 +461,7 @@ def PwNscfTasks(structure,kpoints,ecut,nscf_bands,nscf_kpoints=None,**kwargs): #Spin spin = kwargs.pop("spin", None) if spin is "spinor": qe_input.set_spinorbit() - if spin is "polarized": qe_input_scf.set_spinpolarized() + if spin is "polarized": qe_input.set_spinpolarized() #Magnetization starting_magnetization = kwargs.pop("starting_magnetization", None) From 547702d159c21e8ac91ceb8228c7d3527efc0829 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Sun, 13 Mar 2022 18:01:09 +0100 Subject: [PATCH 283/497] fix in interpolation to plot spin polartized BSE calculations --- yambopy/dbs/excitondb.py | 28 +++++++++++++++++++++------- yambopy/dbs/savedb.py | 6 ++++-- 2 files changed, 25 insertions(+), 9 deletions(-) diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index 56156a8f..3d181a65 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -270,8 +270,9 @@ def exciton_bs(self,energies,path,excitons=(0,),debug=False): #get eigenvalues along the path if isinstance(energies,(YamboSaveDB,YamboElectronsDB)): - #expand eigenvalues to the bull brillouin zone - energies = energies.eigenvalues[self.lattice.kpoints_indexes] + #expand eigenvalues to the full brillouin zone + # SPIN-UP CHANNEL ONLY. Check with BSE WFs + energies = energies.eigenvalues[0,self.lattice.kpoints_indexes] elif isinstance(energies,YamboQPDB): #expand the quasiparticle energies to the bull brillouin zone @@ -494,7 +495,7 @@ def arpes_intensity_interpolated(self,energies_db,path,excitons,lpratio=5,f=None nelect = 0 # Why? # DFT Eigenvalues FBZ - energies = energies_db.eigenvalues[self.lattice.kpoints_indexes] + energies = energies_db.eigenvalues[0,self.lattice.kpoints_indexes] #SPIN-UP # Rho FBZ rho = self.calculate_rho(excitons) if f: rho = f(rho) @@ -517,7 +518,7 @@ def arpes_intensity_interpolated(self,energies_db,path,excitons,lpratio=5,f=None #get DFT or GW eigenvalues if isinstance(energies_db,(YamboSaveDB,YamboElectronsDB)): - ibz_energies = energies_db.eigenvalues[:,self.start_band:self.mband] + ibz_energies = energies_db.eigenvalues[0,:,self.start_band:self.mband] #spin-up elif isinstance(energies_db,YamboQPDB): # Check this works !!!! ibz_energies = energies_db.eigenvalues_qp else: @@ -802,14 +803,26 @@ def interpolate(self,energies,path,excitons,lpratio=5,f=None,size=1,verbose=True time_rev = True weights = self.get_exciton_weights(excitons) + print('weights.shape') + print(weights.shape) weights = weights[:,self.start_band:self.mband] + print('self.start_band') + print(self.start_band) + print('self.mband') + print(self.mband) if f: weights = f(weights) size *= 1.0/np.max(weights) ibz_nkpoints = max(lattice.kpoints_indexes)+1 kpoints = lattice.red_kpoints #map from bz -> ibz: - ibz_weights = np.zeros([ibz_nkpoints,self.nbands]) + # bug here? it is self.mband, but why? + ibz_weights = np.zeros([ibz_nkpoints,self.mband-self.start_band]) + print('ibz_weights.shape') + print(ibz_weights.shape) + print(self.nbands) + print(self.mband) + #exit() ibz_kpoints = np.zeros([ibz_nkpoints,3]) for idx_bz,idx_ibz in enumerate(lattice.kpoints_indexes): ibz_weights[idx_ibz,:] = weights[idx_bz,:] @@ -817,9 +830,10 @@ def interpolate(self,energies,path,excitons,lpratio=5,f=None,size=1,verbose=True #get eigenvalues along the path if isinstance(energies,(YamboSaveDB,YamboElectronsDB)): - ibz_energies = energies.eigenvalues[:,self.start_band:self.mband] + #ibz_energies = energies.eigenvalues[:,self.start_band:self.mband] Old version + ibz_energies = energies.eigenvalues[0,:,self.start_band:self.mband] # SPIN-UP channel elif isinstance(energies,YamboQPDB): - ibz_energies = energies.eigenvalues_qp + ibz_energies = energies.eigenvalues_qp # to be done for spin-UP channel else: raise ValueError("Energies argument must be an instance of YamboSaveDB," "YamboElectronsDB or YamboQPDB. Got %s"%(type(energies))) diff --git a/yambopy/dbs/savedb.py b/yambopy/dbs/savedb.py index 65b40b3b..86c682e6 100644 --- a/yambopy/dbs/savedb.py +++ b/yambopy/dbs/savedb.py @@ -76,10 +76,12 @@ def from_db_file(cls,folder='.',filename='ns.db1'): flatten = lambda l: [item for sublist in l for item in sublist] atomic_numbers = flatten([[tmp_an[n]]*na for n,na in enumerate(natoms_a)]) atomic_positions = np.vstack([[tmp_apos[n,ia] for ia in range(na)] for n,na in enumerate(natoms_a) ]) - + # I change the shape of eigenvalues + # From now on is [spin_index, kpoint_index, band_index] + # This must be change all along the code args = dict( atomic_numbers = atomic_numbers, car_atomic_positions = atomic_positions, - eigenvalues = database.variables['EIGENVALUES'][0,:]*ha2ev, + eigenvalues = database.variables['EIGENVALUES'][:,:]*ha2ev, sym_car = database.variables['SYMMETRY'][:], kpts_iku = database.variables['K-POINTS'][:].T, lat = database.variables['LATTICE_VECTORS'][:].T, From a4882b514797717dd30a683460327ada19aa0a23 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Thu, 24 Mar 2022 17:31:26 +0100 Subject: [PATCH 284/497] Added check for need of UseQindxB if expanding elph from command line --- command_line/gkkp.py | 46 +++++++++++++++++++++++++++++--------------- 1 file changed, 30 insertions(+), 16 deletions(-) diff --git a/command_line/gkkp.py b/command_line/gkkp.py index 0b8f0680..e9ca081d 100644 --- a/command_line/gkkp.py +++ b/command_line/gkkp.py @@ -34,6 +34,27 @@ def generate_gkkp(database,qe_save,elph_save,y_dir,expand,scheduler): """ Read gkkp from dfpt calculation """ + + def run_ypp_ph(UseQindxB=False): + """ + Run ypp_ph and do checks + """ + yph = YamboIn.from_runlevel('-gkkp',executable=ypp_ph,filename=filnm2,folder=database) + if expand: + if Nq!=Nk: yph.arguments.append('gkkp_db') + yph.arguments.append('GkkpExpand') + if UseQindxB: yph.arguments.append('UseQindxB') + print(' expanding gkkp in the full BZ') + yph['DBsPATH'] = "./elph_dir" + if os.path.isfile('%s/s.dbph_bare_000001'%elph_save): + print(' reading also bare gkkp') + yph.arguments.append('GkkpReadBare') + yph.write('%s/%s'%(database,filnm2)) + + yppph_run = scheduler() + yppph_run.add_command('cd %s ; %s -F %s; cd -'%(database,ypp_ph,filnm2)) + yppph_run.run() + # Generate SAVE folder if nscf_path is given if qe_save != "": generate_save.generate_save(database,qe_save,y_dir,scheduler,noinit=True) @@ -67,22 +88,15 @@ def generate_gkkp(database,qe_save,elph_save,y_dir,expand,scheduler): else: yamboph_run.add_command('cd %s ; %s -F %s ; cd -'%(database,yambo_ph,filnm1)) yamboph_run.run() - yph = YamboIn.from_runlevel('-gkkp',executable=ypp_ph,filename=filnm2,folder=database) - if expand: - if Nq!=Nk: yph.arguments.append('gkkp_db') - yph.arguments.append('GkkpExpand') - print(' expanding gkkp in the full BZ') - yph['DBsPATH'] = "./elph_dir" - if os.path.isfile('%s/s.dbph_bare_000001'%elph_save): - print(' reading also bare gkkp') - yph.arguments.append('GkkpReadBare') - yph.write('%s/%s'%(database,filnm2)) - - yppph_run = scheduler() - yppph_run.add_command('cd %s ; %s -F %s; cd -'%(database,ypp_ph,filnm2)) - yppph_run.run() - if ( not os.path.isfile('%s/SAVE/ndb.elph_gkkp'%database) ) and ( not os.path.isfile('%s/SAVE/ndb.elph_gkkp_expanded'%database) ): - print('[ERROR] ndb.elph_gkkp databases not created. Check the logs.') + # Run ypp_ph + run_ypp_ph() + + dbs_are_not_there = ( not os.path.isfile('%s/SAVE/ndb.elph_gkkp'%database) ) and / + ( not os.path.isfile('%s/SAVE/ndb.elph_gkkp_expanded'%database) ) + if dbs_are_not_there: + print("[WARNING] First attempt didn't work. Retrying with UseQindxB") + run_ypp_ph(UseQindxB=True) + if dbs_are_not_there: print('[ERROR] ndb.elph_gkkp databases not created. Check the logs.') if __name__ == "__main__": parser = argparse.ArgumentParser(description='Generate SAVE folder including gkkp databases') From 32d8da534758ee2ea79a9d5e9240744cbf01aa88 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Thu, 24 Mar 2022 21:30:53 +0100 Subject: [PATCH 285/497] magnon function first work --- yambopy/dbs/excitondb.py | 104 +++++++++++++++++++++++++++++++++++++++ 1 file changed, 104 insertions(+) diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index 3d181a65..9affd2d9 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -62,6 +62,7 @@ def __init__(self,lattice,eigenvalues,l_residual,r_residual,table=None,eigenvect #optional self.table = table self.eigenvectors = eigenvectors + #self.spin_pol = spin_pol @classmethod def from_db_file(cls,lattice,filename='ndb.BS_diago_Q01',folder='.'): @@ -296,6 +297,75 @@ def exciton_bs(self,energies,path,excitons=(0,),debug=False): return np.array(band_kpoints), energies, weights + def magnon_bs(self,energies,path,excitons=(0,),debug=False): + """ + Calculate exciton band-structure + + Arguments: + energies -> can be an instance of YamboSaveDB or YamboQBDB + path -> path in reduced coordinates in which to plot the band structure + exciton -> exciton index to plot + """ + if self.eigenvectors is None: + raise ValueError('This database does not contain Excitonic states,' + 'please re-run the yambo BSE calculation with the WRbsWF option in the input file.') + if isinstance(excitons, int): + excitons = (excitons,) + #get full kmesh + kpoints = self.lattice.red_kpoints + path = np.array(path) + + rep = list(range(-1,2)) + kpoints_rep, kpoints_idx_rep = replicate_red_kmesh(kpoints,repx=rep,repy=rep,repz=rep) + band_indexes = get_path(kpoints_rep,path) + band_kpoints = kpoints_rep[band_indexes] + band_indexes = kpoints_idx_rep[band_indexes] + + if debug: + for i,k in zip(band_indexes,band_kpoints): + x,y,z = k + plt.text(x,y,i) + plt.scatter(kpoints_rep[:,0],kpoints_rep[:,1]) + plt.plot(path[:,0],path[:,1],c='r') + plt.scatter(band_kpoints[:,0],band_kpoints[:,1]) + plt.show() + exit() + print('self.nvbands') + print(self.nvbands) + print('self.ncbands') + print(self.ncbands) + exit() + #get eigenvalues along the path + if isinstance(energies,(YamboSaveDB,YamboElectronsDB)): + #expand eigenvalues to the full brillouin zone + # SPIN-UP Valence + energies_v = energies.eigenvalues[0,self.lattice.kpoints_indexes,:self.nvbands] + energies_c = energies.eigenvalues[1,self.lattice.kpoints_indexes,self.nvbands:(self.nvbands+self.ncbands)] + + + elif isinstance(energies,YamboQPDB): + #expand the quasiparticle energies to the bull brillouin zone + pad_energies = energies.eigenvalues_qp[self.lattice.kpoints_indexes] + min_band = energies.min_band + nkpoints, nbands = pad_energies.shape + energies = np.zeros([nkpoints,energies.max_band]) + energies[:,min_band-1:] = pad_energies + else: + raise ValueError("Energies argument must be an instance of YamboSaveDB," + "YamboElectronsDB or YamboQPDB. Got %s"%(type(energies))) + + weights = self.get_exciton_weights(excitons) + #print(energies.shape) + #exit() + energies = energies[band_indexes] + weights = weights[band_indexes] + + #make top valence band to be zero + energies -= max(energies[:,max(self.unique_vbands)]) + + return np.array(band_kpoints), energies, weights + + def arpes_intensity(self,energies_db,path,excitons,ax): #,size=1,space='bands',f=None,debug=False): later on size=1 # luego lo ponemos como input variable n_excitons = len(excitons) @@ -772,6 +842,40 @@ def get_exciton_bs(self,energies_db,path,excitons,size=1,space='bands',f=None,de ybs = YambopyBandStructure(plot_energies, bands_kpoints, weights=plot_weights, kpath=path, size=size) return ybs + def get_magnon_bs(self,energies_db,path,excitons,size=1,space='bands',f=None,debug=False): + """ + Get a YambopyBandstructure object with the exciton band-structure + + Arguments: + ax -> axis extance of matplotlib to add the plot to + lattice -> Lattice database + energies_db -> Energies database, can be either a SaveDB or QPDB + path -> Path in the brillouin zone + """ + from qepy.lattice import Path + if not isinstance(path,Path): + raise ValueError('Path argument must be a instance of Path. Got %s instead'%type(path)) + + if space == 'bands': + bands_kpoints, energies, weights = self.magnon_bs(energies_db, path.kpoints, excitons, debug) + nkpoints = len(bands_kpoints) + plot_energies = energies[:,self.start_band:self.mband] + plot_weights = weights[:,self.start_band:self.mband] + else: + raise NotImplementedError('TODO') + eh_size = len(self.unique_vbands)*len(self.unique_cbands) + nkpoints = len(bands_kpoints) + plot_energies = np.zeros([nkpoints,eh_size]) + plot_weights = np.zeros([nkpoints,eh_size]) + for eh,(v,c) in enumerate(product(self.unique_vbands,self.unique_cbands)): + plot_energies[:,eh] = energies[:,c]-energies[:,v] + plot_weights[:,eh] = weights[:,c] + + if f: plot_weights = f(plot_weights) + size *= 1.0/np.max(plot_weights) + ybs = YambopyBandStructure(plot_energies, bands_kpoints, weights=plot_weights, kpath=path, size=size) + return ybs + def plot_exciton_bs_ax(self,ax,energies_db,path,excitons,size=1,space='bands',f=None,debug=None): ybs = self.get_exciton_bs(energies_db,path,excitons,size=size,space=space,f=f,debug=debug) return ybs.plot_ax(ax) From d98dd031616cdd94a7eaec2f5c15d8103e981272 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Fri, 25 Mar 2022 00:11:53 +0100 Subject: [PATCH 286/497] fix bugs in pwxml. add atomic-projected bands with spin polaraztion. Still to do some fix in plot_eigen_ax --- qepy/projwfcxml.py | 128 ++++++++++++++++++++++----------------------- qepy/pwxml.py | 62 +++++++++++----------- 2 files changed, 94 insertions(+), 96 deletions(-) diff --git a/qepy/projwfcxml.py b/qepy/projwfcxml.py index ccdcf80e..cc596a29 100644 --- a/qepy/projwfcxml.py +++ b/qepy/projwfcxml.py @@ -11,6 +11,7 @@ from .auxiliary import * RytoeV = 13.605698066 +HatoeV = 2.0*RytoeV class ProjwfcXML(object): """ @@ -44,7 +45,7 @@ def __init__(self,prefix,output_filename='projwfc.log',path='.',qe_version='6.1' # Read the number of BANDS self.nbands = int(self.datafile_xml.find("HEADER/NUMBER_OF_BANDS").text) #get fermi - self.fermi = float(self.datafile_xml.find("HEADER/FERMI_ENERGY").text)*RytoeV + self.fermi = float(self.datafile_xml.find("HEADER/FERMI_ENERGY").text)*HatoeV # Is the conversion OK?? #get number of projections self.nproj = int(self.datafile_xml.find("HEADER/NUMBER_OF_ATOMIC_WFC").text) #get weights of kpoints projections @@ -57,7 +58,7 @@ def __init__(self,prefix,output_filename='projwfc.log',path='.',qe_version='6.1' #kpoints_lines = self.datafile_xml.find("K-POINTS").text.strip().split('\n') #kpoints_float = [ list(map(float, kline.split())) for kline in kpoints_lines ] #self.kpoints = np.array(kpoints_float) - + print('FERMI ENERGY %lf' % self.fermi) self.kpoints = self.get_kpoints() # Read Eigenvalues @@ -151,7 +152,6 @@ def plot_eigen(self, ax, size=20, cmap=None, cmap2=None,color='r', color_2='b',p # Fix here #get kpoint_dists - print(self.kpoints) kpoints_dists = calculate_distances(self.kpoints[:self.nkpoints]) #make labels @@ -190,8 +190,6 @@ def plot_eigen(self, ax, size=20, cmap=None, cmap2=None,color='r', color_2='b',p cax = ax.scatter(kpoints_dists,eig,s=size[:,ib],c=w_rel[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1,rasterized=True,zorder=2) else: #cax = ax.scatter(kpoints_dists,eig2,s=size,c=w_rel2[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1,rasterized=True,zorder=2) - print(len(kpoints_dists)) - print(len(eig1)) cax = ax.scatter(kpoints_dists,eig1,s=size,c='r',label=label_1,rasterized=True,zorder=2) cax = ax.scatter(kpoints_dists,eig2,s=size,c='b',label=label_1,rasterized=True,zorder=2) @@ -210,31 +208,29 @@ def plot_eigen(self, ax, size=20, cmap=None, cmap2=None,color='r', color_2='b',p # cax = ax.scatter(kpoints_dists,eig1,s=size,c=w_rel1[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1) # cax = ax.scatter(kpoints_dists,eig2,s=size,c=w_rel2[:,ib],cmap=color_map2,vmin=0,vmax=1,edgecolors='none',label=label_2) + + # Bands with changing size else: -# if self.spin_components == 1: - #plot bands for a varying size - print('spin non-polarized') - w_proj = self.get_weights(selected_orbitals=selected_orbitals) - for ib in range(bandmin,bandmax): - eig = self.eigen[:,ib] - self.fermi + y_offset - cax = ax.scatter(kpoints_dists,eig,s=w_proj[:,ib]*size,c=color,edgecolors='none',alpha=alpha,label=label_1,rasterized=True,zorder=2) - #cax = ax.scatter(kpoints_dists,eig,s=1.0,c=color,edgecolors='none',alpha=alpha,label=label_1,rasterized=True,zorder=2) -# -# if self.spin_components == 2: -# #plot bands for a varying size -# w_proj1, w_proj2 = self.get_weights(selected_orbitals=selected_orbitals) -# for ib in range(bandmin,bandmax): -# eig1 = self.eigen1[:,ib] - self.fermi -# eig2 = self.eigen2[:,ib] - self.fermi -# cax = ax.scatter(kpoints_dists,eig1,s=w_proj1[:,ib]*size,c=color ,edgecolors='none',alpha=alpha,label=label_1) -# cax = ax.scatter(kpoints_dists,eig2,s=w_proj2[:,ib]*size,c=color_2,edgecolors='none',alpha=alpha,label=label_2) + if self.spin_components == 1 or self.spin_components == 4: + w_proj = self.get_weights(selected_orbitals=selected_orbitals) + for ib in range(bandmin,bandmax): + eig = self.eigen[:,ib] + y_offset + cax = ax.scatter(kpoints_dists,eig,s=w_proj[:,ib]*size,c=color,edgecolors='none',alpha=alpha,label=label_1,rasterized=True,zorder=2) + #cax = ax.scatter(kpoints_dists,eig,s=1.0,c=color,edgecolors='none',alpha=alpha,label=label_1,rasterized=True,zorder=2) + + elif self.spin_components == 2: + w_proj1, w_proj2 = self.get_weights(selected_orbitals=selected_orbitals) + for ib in range(bandmin,bandmax): + eig1, eig2 = self.eigen1[:,ib], self.eigen2[:,ib] + cax = ax.scatter(kpoints_dists,eig1,s=w_proj1[:,ib]*size,c=color ,edgecolors='none',alpha=alpha,label=label_1) + cax = ax.scatter(kpoints_dists,eig2,s=w_proj2[:,ib]*size,c=color_2,edgecolors='none',alpha=alpha,label=label_2) ax.set_xlim(0, max(kpoints_dists)) return cax def get_weights(self,selected_orbitals=[],bandmin=0,bandmax=None): if bandmax is None: - bandmax = self.nbands + bandmax = self.nbands if self.spin_components == 1: @@ -358,10 +354,11 @@ def write_proj(self,filename='proj'): def get_proj(self): """ Return projections """ + print('Return projections') datafile_xml = self.datafile_xml - proj = zeros([self.nkpoints,self.nproj,self.nbands],dtype=complex) if self.spin_components == 1 or self.spin_components == 4: + proj = zeros([self.nkpoints,self.nproj,self.nbands],dtype=complex) # version 6.1 if self.qe_version == '6.1': @@ -386,58 +383,57 @@ def get_proj(self): z = float(c.split()[0]) + 1.0j*float(c.split()[1]) atom_aux.append(z) proj[ik,ip] = atom_aux - + self.proj = np.array(proj) - # Spin polarized - if self.spin_components == 2: - return proj - if self.spin_components == 2: + # Spin polarized + elif self.spin_components == 2: + print('return spin polarized projections') - if self.qe_version == '6.1': - proj1 = zeros([self.nkpoints,self.nproj,self.nbands],dtype=complex) - proj2 = zeros([self.nkpoints,self.nproj,self.nbands],dtype=complex) + if self.qe_version == '6.1': + proj1 = zeros([self.nkpoints,self.nproj,self.nbands],dtype=complex) + proj2 = zeros([self.nkpoints,self.nproj,self.nbands],dtype=complex) - for ik in range(self.nkpoints): - for ip in range(self.nproj): - projlist1 = self.datafile_xml.find("PROJECTIONS/K-POINT.%d/SPIN.1/ATMWFC.%d" % (ik+1,ip+1) ).text.splitlines()[1:-1] - projlist2 = self.datafile_xml.find("PROJECTIONS/K-POINT.%d/SPIN.2/ATMWFC.%d" % (ik+1,ip+1) ).text.splitlines()[1:-1] - proj1[ik,ip] = [ (lambda x,y: complex(float(x),float(y)))(*c.split(',')) for c in projlist1 ] - proj2[ik,ip] = [ (lambda x,y: complex(float(x),float(y)))(*c.split(',')) for c in projlist2 ] + for ik in range(self.nkpoints): + for ip in range(self.nproj): + projlist1 = self.datafile_xml.find("PROJECTIONS/K-POINT.%d/SPIN.1/ATMWFC.%d" % (ik+1,ip+1) ).text.splitlines()[1:-1] + projlist2 = self.datafile_xml.find("PROJECTIONS/K-POINT.%d/SPIN.2/ATMWFC.%d" % (ik+1,ip+1) ).text.splitlines()[1:-1] + proj1[ik,ip] = [ (lambda x,y: complex(float(x),float(y)))(*c.split(',')) for c in projlist1 ] + proj2[ik,ip] = [ (lambda x,y: complex(float(x),float(y)))(*c.split(',')) for c in projlist2 ] - self.proj1 = np.array(proj1) - self.proj2 = np.array(proj2) + self.proj1 = np.array(proj1) + self.proj2 = np.array(proj2) - return proj1, proj2 + return proj1, proj2 # Two independent spinors - elif self.qe_version == '6.7' or self.qe_version=='7.0': - data_atomic_wfc = self.datafile_xml.findall("EIGENSTATES/PROJS/ATOMIC_WFC") - proj1 = zeros([self.nkpoints,self.nproj,self.nbands],dtype=complex) - proj2 = zeros([self.nkpoints,self.nproj,self.nbands],dtype=complex) - - for ik in range(self.nkpoints): - for ip in range(self.nproj): - i_data1 = ik*self.nproj + ip - i_data2 = (ik+self.nkpoints)*self.nproj + ip - projlist1 = data_atomic_wfc[i_data1].text.splitlines()[1:-1] - projlist2 = data_atomic_wfc[i_data2].text.splitlines()[1:-1] - atom_aux1, atom_aux2 = [], [] - for c in projlist1: - z = float(c.split()[0]) + 1.0j*float(c.split()[1]) - atom_aux1.append(z) - for c in projlist2: - z = float(c.split()[0]) + 1.0j*float(c.split()[1]) - atom_aux2.append(z) - proj1[ik,ip] = atom_aux1 - proj2[ik,ip] = atom_aux2 - - self.proj1 = np.array(proj1) - self.proj2 = np.array(proj2) - - return proj1, proj2 + elif self.qe_version == '6.7' or self.qe_version=='7.0': + data_atomic_wfc = self.datafile_xml.findall("EIGENSTATES/PROJS/ATOMIC_WFC") + proj1 = zeros([self.nkpoints,self.nproj,self.nbands],dtype=complex) + proj2 = zeros([self.nkpoints,self.nproj,self.nbands],dtype=complex) + + for ik in range(self.nkpoints): + for ip in range(self.nproj): + i_data1 = ik*self.nproj + ip + i_data2 = (ik+self.nkpoints)*self.nproj + ip + projlist1 = data_atomic_wfc[i_data1].text.splitlines()[1:-1] + projlist2 = data_atomic_wfc[i_data2].text.splitlines()[1:-1] + atom_aux1, atom_aux2 = [], [] + for c in projlist1: + z = float(c.split()[0]) + 1.0j*float(c.split()[1]) + atom_aux1.append(z) + for c in projlist2: + z = float(c.split()[0]) + 1.0j*float(c.split()[1]) + atom_aux2.append(z) + proj1[ik,ip] = atom_aux1 + proj2[ik,ip] = atom_aux2 + + self.proj1 = np.array(proj1) + self.proj2 = np.array(proj2) + + return proj1, proj2 #def get_overlaps(self): diff --git a/qepy/pwxml.py b/qepy/pwxml.py index cc4f0e0c..0805c1e1 100644 --- a/qepy/pwxml.py +++ b/qepy/pwxml.py @@ -15,6 +15,7 @@ HatoeV = 27.2107 class PwXML(): + # This class reads up to version 6.7 """ Class to read data from a Quantum espresso XML file """ _eig_xml = 'eigenval.xml' @@ -112,6 +113,10 @@ def read_datafile(self,filename): for i in range(self.nkpoints): k_aux = self.datafile_xml.findall('BRILLOUIN_ZONE/K-POINT.%d'%(i+1))[0].get('XYZ') self.kpoints.append([float(x) for x in k_aux.strip().split()]) + + #get fermi + self.fermi = float(self.datafile_xml.find("BAND_STRUCTURE_INFO/FERMI_ENERGY").text)*HatoeV + print('FERMI ENERGY %lf' % self.fermi) #get eigenvalues @@ -120,9 +125,9 @@ def read_datafile(self,filename): eigen = [] for ik in range(self.nkpoints): for EIGENVALUES in ET.parse( "%s/%s.save/K%05d/%s" % (self.path,self.prefix,(ik + 1),self._eig_xml) ).getroot().findall("EIGENVALUES"): - eigen.append(list(map(float, EIGENVALUES.text.split()))) - self.eigen = eigen - self.eigen1 = eigen + eigen.append(list(map(float,EIGENVALUES.text.split())*HatoeV)) + self.eigen = eigen - self.fermi + self.eigen1 = eigen - self.fermi #get eigenvalues of spin up & down @@ -130,13 +135,13 @@ def read_datafile(self,filename): eigen1, eigen2 = [], [] for ik in range(self.nkpoints): for EIGENVALUES1 in ET.parse( "%s/%s.save/K%05d/%s" % (self.path,self.prefix,(ik + 1),self._eig1_xml) ).getroot().findall("EIGENVALUES"): - eigen1.append(list(map(float, EIGENVALUES1.text.split()))) + eigen1.append(list(map(float, EIGENVALUES1.text.split())*HatoeV)) for EIGENVALUES2 in ET.parse( "%s/%s.save/K%05d/%s" % (self.path,self.prefix,(ik + 1),self._eig2_xml) ).getroot().findall("EIGENVALUES"): - eigen2.append(list(map(float, EIGENVALUES2.text.split()))) + eigen2.append(list(map(float, EIGENVALUES2.text.split())*HatoeV)) - self.eigen = eigen1 - self.eigen1 = eigen1 - self.eigen2 = eigen2 + self.eigen = eigen1 - self.fermi + self.eigen1 = eigen1 - self.fermi + self.eigen2 = eigen2 - self.fermi #get occupations of spin up & down if self.lsda: @@ -149,9 +154,6 @@ def read_datafile(self,filename): self.occupation1 = occ1 self.occupation2 = occ2 - - #get fermi - self.fermi = float(self.datafile_xml.find("BAND_STRUCTURE_INFO/FERMI_ENERGY").text) #get Bravais Lattice self.bravais_lattice = str(self.datafile_xml.find("CELL/BRAVAIS_LATTICE").text) @@ -246,20 +248,22 @@ def read_datafile_schema(self,filename): kpoint = [float(x) for x in kstates[i].findall('k_point')[0].text.strip().split()] self.kpoints.append( kpoint ) + #get fermi + # it depends on the occupations + if self.occ_type == 'fixed': + self.fermi = float(self.datafile_xml.find("output/band_structure/highestOccupiedLevel").text)*HatoeV + print('fermi %lf' % self.fermi) + else: + self.fermi = float(self.datafile_xml.find("output/band_structure/fermi_energy").text)*HatoeV + print('fermi %lf' % self.fermi) + #get eigenvalues self.eigen1 = [] for k in range(self.nkpoints): eigen = [float(x) for x in kstates[k].findall('eigenvalues')[0].text.strip().split()] self.eigen1.append( eigen ) - self.eigen1 = np.array(self.eigen1) + self.eigen1 = np.array(self.eigen1)*HatoeV - self.fermi - #get fermi - # it depends on the occupations - if self.occ_type == 'fixed': - self.fermi = float(self.datafile_xml.find("output/band_structure/highestOccupiedLevel").text) - else: - self.fermi = float(self.datafile_xml.find("output/band_structure/fermi_energy").text) - #get Bravais lattice self.ibrav = self.datafile_xml.findall("output/atomic_structure")[0].get('bravais_index') @@ -329,7 +333,6 @@ def plot_eigen_ax(self,ax,path_kpoints=[],xlim=(),ylim=(),color='r',**kwargs): ls = kwargs.pop('ls','solid') lw = kwargs.pop('lw',1) y_offset = kwargs.pop('y_offset',0.0) - print(y_offset) #get kpoint_dists kpoints_dists = calculate_distances(self.kpoints) ticks, labels = list(zip(*path_kpoints)) @@ -348,18 +351,17 @@ def plot_eigen_ax(self,ax,path_kpoints=[],xlim=(),ylim=(),color='r',**kwargs): eigen1 = np.array(self.eigen1) for ib in range(self.nbands_up): - ax.plot(kpoints_dists,eigen1[:,ib]*HatoeV - self.fermi*HatoeV, '%s-'%color, lw=2, zorder=1) - ax.plot(kpoints_dists,eigen1[:,ib+self.nbands_up]*HatoeV - - self.fermi*HatoeV+y_offset, 'b-', lw=2, zorder=1) + #ax.plot(kpoints_dists,eigen1[:,ib] - self.fermi, '%s-'%color, lw=2, zorder=1) + #ax.plot(kpoints_dists,eigen1[:,ib+self.nbands_up] - self.fermi + y_offset, 'b-', lw=2, zorder=1) + ax.plot(kpoints_dists,eigen1[:,ib] + y_offset, '%s-'%color, lw=2, zorder=1) # spin-up + ax.plot(kpoints_dists,eigen1[:,ib+self.nbands_up] + y_offset, 'b-', lw=2, zorder=1) # spin-down # Case: Non spin polarization else: eigen1 = np.array(self.eigen1) for ib in range(self.nbands): - ax.plot(kpoints_dists,eigen1[:,ib]*HatoeV - - self.fermi*HatoeV+y_offset, - color=color, linestyle=ls ,zorder =1) + ax.plot(kpoints_dists,eigen1[:,ib] + y_offset, color=color, linestyle=ls ,zorder =1) #plot options if xlim: ax.set_xlim(xlim) @@ -405,7 +407,7 @@ def plot_eigen_spin_ax(self,ax,path_kpoints=[],xlim=(),ylim=(),spin_proj=None): eigen1 = np.array(self.eigen1) for ib in range(self.nbands): x = kpoints_dists - y = eigen1[:,ib]*HatoeV - self.fermi*HatoeV + y = eigen1[:,ib] - self.fermi color_spin = self.spin_proj[:,ib] + 0.5 # I renormalize 0 => down; 1 => up ax.scatter(x,y,s=100,c=color_spin,cmap=color_map,vmin=0.0,vmax=1.0,edgecolors='none') @@ -450,7 +452,7 @@ def plot_eigen_occ_ax(self,ax,path_kpoints=[],xlim=(),ylim=(),color='r'): eigen1 = np.array(self.eigen1) occ1 = np.array(self.occupation1) for ib in range(self.nbands): - plt.scatter(kpoints_dists,eigen1[:,ib]*HatoeV - self.fermi*HatoeV, s=10*occ1[:,ib],c=color) + plt.scatter(kpoints_dists,eigen1[:,ib] - self.fermi, s=10*occ1[:,ib],c=color) #plot spin-polarized bands if self.lsda: @@ -458,7 +460,7 @@ def plot_eigen_occ_ax(self,ax,path_kpoints=[],xlim=(),ylim=(),color='r'): eigen2 = np.array(self.eigen2) occ2 = np.array(self.occupation1) for ib in range(self.nbands): - plt.scatter(kpoints_dists,eigen2[:,ib]*HatoeV - self.fermi*HatoeV, s=10*occ2[:,ib],c='b') + plt.scatter(kpoints_dists,eigen2[:,ib] - self.fermi, s=10*occ2[:,ib],c='b') #plot options @@ -482,7 +484,7 @@ def write_eigen(self,fmt='gnuplot'): f = open('%s.dat'%self.prefix,'w') for ib in range(self.nbands): for ik in range(self.nkpoints): - f.write("%.1lf %.4lf \n " % (ik,self.eigen1[ik][ib]*HatoeV) ) + f.write("%.1lf %.4lf \n " % (ik,self.eigen1[ik][ib]) ) f.write("\n") f.close() else: From 4fff73e30a0aafdfcf4bbc65c3ac72e6a8e849e9 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Fri, 25 Mar 2022 10:22:59 +0100 Subject: [PATCH 287/497] projwfcxml class debugged --- qepy/projwfcxml.py | 57 ++++++++++++++++------------------------------ 1 file changed, 19 insertions(+), 38 deletions(-) diff --git a/qepy/projwfcxml.py b/qepy/projwfcxml.py index cc596a29..7610f552 100644 --- a/qepy/projwfcxml.py +++ b/qepy/projwfcxml.py @@ -25,6 +25,8 @@ class ProjwfcXML(object): def __init__(self,prefix,output_filename='projwfc.log',path='.',qe_version='6.1'): """ Initialize the structure with the path where the atomic_proj.xml is + The zero energy is fixed at the Fermi energy + Check conversion of Fermi energy (Ry to eV or Ha to eV) """ self.qe_version = qe_version self.prefix = prefix @@ -45,7 +47,7 @@ def __init__(self,prefix,output_filename='projwfc.log',path='.',qe_version='6.1' # Read the number of BANDS self.nbands = int(self.datafile_xml.find("HEADER/NUMBER_OF_BANDS").text) #get fermi - self.fermi = float(self.datafile_xml.find("HEADER/FERMI_ENERGY").text)*HatoeV # Is the conversion OK?? + self.fermi = float(self.datafile_xml.find("HEADER/FERMI_ENERGY").text)*RytoeV # Is the conversion OK?? #get number of projections self.nproj = int(self.datafile_xml.find("HEADER/NUMBER_OF_ATOMIC_WFC").text) #get weights of kpoints projections @@ -131,7 +133,7 @@ def plot_eigen(self, ax, size=20, cmap=None, cmap2=None,color='r', color_2='b',p """ from numpy import arange # Careful with the path variable! I am changing this variable to path_kpoints - # Check we are not breaking the code some where + # Check we are not breaking the code some where else import matplotlib.pyplot as plt import matplotlib as mpl if path_kpoints: @@ -165,58 +167,37 @@ def plot_eigen(self, ax, size=20, cmap=None, cmap2=None,color='r', color_2='b',p ax.axvline(kpoints_dists[t],c='k',lw=2) ax.axhline(0,c='k') + # Plot bands for fixed size in a colormap if selected_orbitals_2: # No spin or full spinor if self.spin_components == 1 or self.spin_components == 4: - #get weights of second set of orbitals w_rel = self.get_relative_weight(selected_orbitals=selected_orbitals, selected_orbitals_2=selected_orbitals_2) - #plot bands for fixed size for ib in range(bandmin,bandmax): - eig = self.eigen[:,ib] - self.fermi + y_offset + eig = self.eigen[:,ib] + y_offset if size_projection==True: cax = ax.scatter(kpoints_dists,eig,s=size[:,ib],c=w_rel[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1,rasterized=True,zorder=2) else: cax = ax.scatter(kpoints_dists,eig,s=size,c=w_rel[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1,rasterized=True,zorder=2) - #plt.plot(kpoints_dists,eig,'r-')#,s=size,c=w_rel[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1,rasterized=True,zorder=2) - # Spin polarized + # Spin polarized no SOC if self.spin_components == 2: w_rel1, w_rel2 = self.get_relative_weight(selected_orbitals=selected_orbitals, selected_orbitals_2=selected_orbitals_2) - #plot bands for fixed size for ib in range(bandmin,bandmax): - eig1 = self.eigen1[:,ib] - self.fermi + y_offset - eig2 = self.eigen2[:,ib] - self.fermi + y_offset + eig1 = self.eigen1[:,ib] + y_offset + eig2 = self.eigen2[:,ib] + y_offset if size_projection==True: cax = ax.scatter(kpoints_dists,eig,s=size[:,ib],c=w_rel[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1,rasterized=True,zorder=2) else: - #cax = ax.scatter(kpoints_dists,eig2,s=size,c=w_rel2[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1,rasterized=True,zorder=2) - - cax = ax.scatter(kpoints_dists,eig1,s=size,c='r',label=label_1,rasterized=True,zorder=2) - cax = ax.scatter(kpoints_dists,eig2,s=size,c='b',label=label_1,rasterized=True,zorder=2) - -# if self.spin_components == 2: -# #get weights of second set of orbitals -# w_rel1, w_rel2 = self.get_relative_weight(selected_orbitals=selected_orbitals, selected_orbitals_2=selected_orbitals_2) -# #plot bands for fixed size -# for ib in range(bandmin,bandmax): -# eig1 = self.eigen1[:,ib] - self.fermi -# eig2 = self.eigen2[:,ib] - self.fermi -# if size_projection==True: -# cax = ax.scatter(kpoints_dists,eig1,s=size[:,ib],c=w_rel1[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1) -# cax = ax.scatter(kpoints_dists,eig2,s=size[:,ib],c=w_rel2[:,ib],cmap=color_map2,vmin=0,vmax=1,edgecolors='none',label=label_2) -# else: -# cax = ax.scatter(kpoints_dists,eig1,s=size,c=w_rel1[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1) -# cax = ax.scatter(kpoints_dists,eig2,s=size,c=w_rel2[:,ib],cmap=color_map2,vmin=0,vmax=1,edgecolors='none',label=label_2) - - - # Bands with changing size + cax = ax.scatter(kpoints_dists,eig1,s=size,c=w_rel1[:,ib],cmap=color_map,vmin=0,vmax=1,edgecolors='none',label=label_1,rasterized=True,zorder=2) + cax2= ax.scatter(kpoints_dists,eig2,s=size,c=w_rel2[:,ib],cmap=color_map2,vmin=0,vmax=1,edgecolors='none',label=label_1,rasterized=True,zorder=2) + + # Plot bands with changing size and a fixed color else: if self.spin_components == 1 or self.spin_components == 4: w_proj = self.get_weights(selected_orbitals=selected_orbitals) for ib in range(bandmin,bandmax): eig = self.eigen[:,ib] + y_offset cax = ax.scatter(kpoints_dists,eig,s=w_proj[:,ib]*size,c=color,edgecolors='none',alpha=alpha,label=label_1,rasterized=True,zorder=2) - #cax = ax.scatter(kpoints_dists,eig,s=1.0,c=color,edgecolors='none',alpha=alpha,label=label_1,rasterized=True,zorder=2) elif self.spin_components == 2: w_proj1, w_proj2 = self.get_weights(selected_orbitals=selected_orbitals) @@ -312,14 +293,14 @@ def get_eigen(self): if self.qe_version == '6.7' or self.qe_version=='7.0': eigen = [ list( map(float, word.text.split())) for word in self.datafile_xml.findall("EIGENSTATES/E") ] - self.eigen = np.array(eigen)*RytoeV + self.eigen = np.array(eigen)*RytoeV - self.fermi return self.eigen if self.qe_version == '6.1': for ik in range(self.nkpoints): eigen.append( list(map(float, self.datafile_xml.find("EIGENVALUES/K-POINT.%d/EIG"%(ik+1)).text.split()))) # version before 6.7 - self.eigen = np.array(eigen)*RytoeV + self.eigen = np.array(eigen)*RytoeV - self.fermi return self.eigen #exit() #eigen.append( list(map(float, self.datafile_xml.find("EIGENSTATES/E"%(ik+1)).text.split()))) # version 6.7 @@ -332,16 +313,16 @@ def get_eigen(self): if self.qe_version == '6.7' or self.qe_version=='7.0': eigen_prov = [ list( map(float, word.text.split())) for word in self.datafile_xml.findall("EIGENSTATES/E") ] eigen_aux = np.array(eigen_prov)*RytoeV - self.eigen1 = eigen_aux[ 0: self.nkpoints,:] - self.eigen2 = eigen_aux[self.nkpoints:2*self.nkpoints,:] + self.eigen1 = eigen_aux[ 0: self.nkpoints,:] - self.fermi + self.eigen2 = eigen_aux[self.nkpoints:2*self.nkpoints,:] - self.fermi return self.eigen1, self.eigen2 if self.qe_version == '6.1': for ik in range(self.nkpoints): eigen1.append( list(map(float, self.datafile_xml.find("EIGENVALUES/K-POINT.%d/EIG.1"%(ik+1)).text.split() ))) eigen2.append( list(map(float, self.datafile_xml.find("EIGENVALUES/K-POINT.%d/EIG.2"%(ik+1)).text.split() ))) - self.eigen1 = np.array(eigen1)*RytoeV - self.eigen2 = np.array(eigen2)*RytoeV + self.eigen1 = np.array(eigen1)*RytoeV - self.fermi + self.eigen2 = np.array(eigen2)*RytoeV - self.fermi return self.eigen1, self.eigen2 From 7c6fe85cecfda2b315612ef2ab0d640856e9c120 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Fri, 25 Mar 2022 22:26:55 +0100 Subject: [PATCH 288/497] cleaning comments --- qepy/pwxml.py | 8 +------- 1 file changed, 1 insertion(+), 7 deletions(-) diff --git a/qepy/pwxml.py b/qepy/pwxml.py index 0805c1e1..3f8d57b8 100644 --- a/qepy/pwxml.py +++ b/qepy/pwxml.py @@ -116,7 +116,6 @@ def read_datafile(self,filename): #get fermi self.fermi = float(self.datafile_xml.find("BAND_STRUCTURE_INFO/FERMI_ENERGY").text)*HatoeV - print('FERMI ENERGY %lf' % self.fermi) #get eigenvalues @@ -248,14 +247,11 @@ def read_datafile_schema(self,filename): kpoint = [float(x) for x in kstates[i].findall('k_point')[0].text.strip().split()] self.kpoints.append( kpoint ) - #get fermi - # it depends on the occupations + #get fermi (it depends on the occupations) if self.occ_type == 'fixed': self.fermi = float(self.datafile_xml.find("output/band_structure/highestOccupiedLevel").text)*HatoeV - print('fermi %lf' % self.fermi) else: self.fermi = float(self.datafile_xml.find("output/band_structure/fermi_energy").text)*HatoeV - print('fermi %lf' % self.fermi) #get eigenvalues self.eigen1 = [] @@ -351,8 +347,6 @@ def plot_eigen_ax(self,ax,path_kpoints=[],xlim=(),ylim=(),color='r',**kwargs): eigen1 = np.array(self.eigen1) for ib in range(self.nbands_up): - #ax.plot(kpoints_dists,eigen1[:,ib] - self.fermi, '%s-'%color, lw=2, zorder=1) - #ax.plot(kpoints_dists,eigen1[:,ib+self.nbands_up] - self.fermi + y_offset, 'b-', lw=2, zorder=1) ax.plot(kpoints_dists,eigen1[:,ib] + y_offset, '%s-'%color, lw=2, zorder=1) # spin-up ax.plot(kpoints_dists,eigen1[:,ib+self.nbands_up] + y_offset, 'b-', lw=2, zorder=1) # spin-down From 7aaaad098e96eda056b6bc8f7396e204ba460a52 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Fri, 25 Mar 2022 22:41:43 +0100 Subject: [PATCH 289/497] cleaning comments --- qepy/projwfcxml.py | 12 +----------- 1 file changed, 1 insertion(+), 11 deletions(-) diff --git a/qepy/projwfcxml.py b/qepy/projwfcxml.py index 7610f552..586a91a6 100644 --- a/qepy/projwfcxml.py +++ b/qepy/projwfcxml.py @@ -60,7 +60,6 @@ def __init__(self,prefix,output_filename='projwfc.log',path='.',qe_version='6.1' #kpoints_lines = self.datafile_xml.find("K-POINTS").text.strip().split('\n') #kpoints_float = [ list(map(float, kline.split())) for kline in kpoints_lines ] #self.kpoints = np.array(kpoints_float) - print('FERMI ENERGY %lf' % self.fermi) self.kpoints = self.get_kpoints() # Read Eigenvalues @@ -132,8 +131,6 @@ def plot_eigen(self, ax, size=20, cmap=None, cmap2=None,color='r', color_2='b',p selection of the orbitals... """ from numpy import arange - # Careful with the path variable! I am changing this variable to path_kpoints - # Check we are not breaking the code some where else import matplotlib.pyplot as plt import matplotlib as mpl if path_kpoints: @@ -302,10 +299,6 @@ def get_eigen(self): eigen.append( list(map(float, self.datafile_xml.find("EIGENVALUES/K-POINT.%d/EIG"%(ik+1)).text.split()))) # version before 6.7 self.eigen = np.array(eigen)*RytoeV - self.fermi return self.eigen - #exit() - #eigen.append( list(map(float, self.datafile_xml.find("EIGENSTATES/E"%(ik+1)).text.split()))) # version 6.7 - #exit() - #exit() # Spin polarized if self.spin_components == 2: @@ -389,7 +382,7 @@ def get_proj(self): return proj1, proj2 - # Two independent spinors + # Two independent spinors elif self.qe_version == '6.7' or self.qe_version=='7.0': data_atomic_wfc = self.datafile_xml.findall("EIGENSTATES/PROJS/ATOMIC_WFC") proj1 = zeros([self.nkpoints,self.nproj,self.nbands],dtype=complex) @@ -416,9 +409,6 @@ def get_proj(self): return proj1, proj2 - #def get_overlaps(self): - - def __str__(self): s = "nbands: %d\n"%self.nbands s += "nkpoints: %d\n"%self.nkpoints From b95987679e4af3d156e592ab67abdba74f41b5c5 Mon Sep 17 00:00:00 2001 From: "fpalearii@corvina.fisica.unimo.it" Date: Mon, 28 Mar 2022 16:09:31 +0200 Subject: [PATCH 290/497] Additional check in SAVE+gkkp generation --- command_line/gkkp.py | 17 +++++++++++------ 1 file changed, 11 insertions(+), 6 deletions(-) diff --git a/command_line/gkkp.py b/command_line/gkkp.py index e9ca081d..8a2794ca 100644 --- a/command_line/gkkp.py +++ b/command_line/gkkp.py @@ -54,7 +54,14 @@ def run_ypp_ph(UseQindxB=False): yppph_run = scheduler() yppph_run.add_command('cd %s ; %s -F %s; cd -'%(database,ypp_ph,filnm2)) yppph_run.run() - + + def dbs_are_not_there(): + """ + Check if elph databases were produced succesfully + """ + return ( not os.path.isfile('%s/SAVE/ndb.elph_gkkp'%database) ) and \ + ( not os.path.isfile('%s/SAVE/ndb.elph_gkkp_expanded'%database) ) + # Generate SAVE folder if nscf_path is given if qe_save != "": generate_save.generate_save(database,qe_save,y_dir,scheduler,noinit=True) @@ -90,13 +97,11 @@ def run_ypp_ph(UseQindxB=False): # Run ypp_ph run_ypp_ph() - - dbs_are_not_there = ( not os.path.isfile('%s/SAVE/ndb.elph_gkkp'%database) ) and / - ( not os.path.isfile('%s/SAVE/ndb.elph_gkkp_expanded'%database) ) - if dbs_are_not_there: + + if dbs_are_not_there(): print("[WARNING] First attempt didn't work. Retrying with UseQindxB") run_ypp_ph(UseQindxB=True) - if dbs_are_not_there: print('[ERROR] ndb.elph_gkkp databases not created. Check the logs.') + if dbs_are_not_there(): print('[ERROR] ndb.elph_gkkp databases not created. Check the logs.') if __name__ == "__main__": parser = argparse.ArgumentParser(description='Generate SAVE folder including gkkp databases') From a8e0a6f90416252a9638d18cc4156e24f55af52c Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Tue, 29 Mar 2022 12:00:33 +0200 Subject: [PATCH 291/497] Slight fixes to elphonDB --- yambopy/dbs/elphondb.py | 23 +++++++++++++---------- 1 file changed, 13 insertions(+), 10 deletions(-) diff --git a/yambopy/dbs/elphondb.py b/yambopy/dbs/elphondb.py index 5822ef6c..cbddcd9d 100644 --- a/yambopy/dbs/elphondb.py +++ b/yambopy/dbs/elphondb.py @@ -29,8 +29,10 @@ class YamboElectronPhononDB(): :: yph.ph_energies #Phonon energies (eV) :: yph.ph_eigenvectors #Phonon modes :: yph.gkkp #El-ph matrix elements (by default normalised with ph. energies): - :: yph.gkkp_bare :: yph.gkkp_sq #Couplings (square) + + Additional variables (Experimental stuff) + :: yph.gkkp_bare :: yph.gkkp_bare_sq :: yph.gkkp_mixed #Coupling (mixed bare-dressed) @@ -256,7 +258,7 @@ def plot_elph(self,data,plt_show=False,plt_cbar=False,**kwargs): if plt_show: plt.show() else: print("Plot ready.\nYou can customise adding savefig, title, labels, text, show, etc...") - def __str__(self): + def __str__(self,verbose=False): try: self.ph_energies except AttributeError: self.read_frequencies() @@ -272,12 +274,13 @@ def __str__(self): if self.nfrags == self.nqpoints: s+= 'fragments: %d\n'%self.nfrags else: s+= 'fragments: %d [WARNING] nfrags < nqpoints\n'%self.nfrags if self.are_bare_there: s+= 'bare couplings are present\n' - s+= '-----------------------------------\n' - for iq in range(self.nfrags): - s+= 'nqpoint %d\n'%iq - for n,mode in enumerate(self.ph_eigenvectors[iq]): - s+= 'mode %d freq: %lf meV\n'%(n,self.ph_energies[iq,n]*1000.) - for a in range(self.natoms): - s += ("%12.8lf "*3+'\n')%tuple(mode[a].real) - s+= '-----------------------------------\n' + if verbose: + s+= '-----------------------------------\n' + for iq in range(self.nfrags): + s+= 'nqpoint %d\n'%iq + for n,mode in enumerate(self.ph_eigenvectors[iq]): + s+= 'mode %d freq: %lf meV\n'%(n,self.ph_energies[iq,n]*1000.) + for a in range(self.natoms): + s += ("%12.8lf "*3+'\n')%tuple(mode[a].real) + s+= '-----------------------------------\n' return s From 5751d8ddc92f67e1dea3dc126de5c310bcfd2fc4 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Tue, 29 Mar 2022 15:28:59 +0200 Subject: [PATCH 292/497] Changes do dipolesdb --- yambopy/dbs/dipolesdb.py | 55 +++++++++++++++++++++++++++++++++++++--- 1 file changed, 52 insertions(+), 3 deletions(-) diff --git a/yambopy/dbs/dipolesdb.py b/yambopy/dbs/dipolesdb.py index fedaefc9..44d6630a 100644 --- a/yambopy/dbs/dipolesdb.py +++ b/yambopy/dbs/dipolesdb.py @@ -6,15 +6,19 @@ from yambopy import * from math import sqrt from time import time +import matplotlib.pyplot as plt from yambopy.tools.string import marquee from yambopy.tools.funcs import abs2, lorentzian, gaussian +from yambopy.plot.plotting import add_fig_kwargs,BZ_hexagon,shifted_grids_2D class YamboDipolesDB(): """ Class to read the dipoles databases from the ``ndb.dip*`` files - Can be used to for exapmle plot the imaginary part of the dielectric - function which corresponds to the optical absorption + Can be used to plot, for example, the imaginary part of the dielectric + function which corresponds to the optical absorption, or directly the matrix elements in kspace. + + Dipole matrix elements are stored in self.dipoles with indices [k,r_i,c,v]. """ def __init__(self,lattice,save='SAVE',filename='ndb.dip_iR_and_P',dip_type='iR',field_dir=[1,0,0],field_dir3=[0,0,1]): self.lattice = lattice @@ -200,10 +204,55 @@ def expandDipoles(self,dipoles=None,field_dir=[1,0,0],field_dir3=[0,0,1]): def plot(self,ax,kpoint=0,dir=0,func=abs2): return ax.matshow(func(self.dipoles[kpoint,dir])) + + @add_fig_kwargs + def plot_dipoles(self,data,plt_show=False,plt_cbar=False,**kwargs): + """ + 2D scatterplot in the k-BZ of the quantity A_{k}(ik,idir,ic,iv). + TODO: this is the same function as plot_elph in elphondb. They should be merged. + + Any real quantity which is a function of only the k-grid may be supplied. + The indices ik,idir,ic,iv are user-specified. + + - if plt_show plot is shown + - if plt_cbar colorbar is shown + - kwargs example: marker='H', s=300, cmap='viridis', etc. + + NB: So far requires a 2D system. + Can be improved to plot BZ planes at constant k_z for 3D systems. + """ + kpts = self.lattice.car_kpoints + rlat = self.lattice.rlat + + # Input check + if len(data)!=len(kpts): + raise ValueError('Something wrong in data dimensions (%d data vs %d kpts)'%(len(data),len(kpts))) + + # Global plot stuff + self.fig, self.ax = plt.subplots(1, 1) + self.ax.add_patch(BZ_hexagon(rlat)) + + if plt_cbar: + if 'cmap' in kwargs.keys(): color_map = plt.get_cmap(kwargs['cmap']) + else: color_map = plt.get_cmap('viridis') + lim = 1.05*np.linalg.norm(rlat[0]) + self.ax.set_xlim(-lim,lim) + self.ax.set_ylim(-lim,lim) + + # Reproduce plot also in adjacent BZs + BZs = shifted_grids_2D(kpts,rlat) + for kpts_s in BZs: plot=self.ax.scatter(kpts_s[:,0],kpts_s[:,1],c=data,**kwargs) + + if plt_cbar: self.fig.colorbar(plot) + + plt.gca().set_aspect('equal') + + if plt_show: plt.show() + else: print("Plot ready.\nYou can customise adding savefig, title, labels, text, show, etc...") def ip_eps2(self,electrons,pol=1,ntot_dip=-1,GWshift=0.,broad=0.1,broadtype='l',nbnds=[-1,-1],emin=0.,emax=10.,esteps=500): """ - Compute independent-particle absorption (by Fulvio Paleari) + Compute independent-particle absorption electrons -> electrons YamboElectronsDB GWshift -> rigid GW shift in eV From 68e29f212acf48a6368689d82e17ae6cdefdab76 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Tue, 29 Mar 2022 16:26:43 +0200 Subject: [PATCH 293/497] Changed string format for electronsdb and elphondb --- yambopy/dbs/electronsdb.py | 14 ++++++++------ yambopy/dbs/elphondb.py | 32 ++++++++++++++++++-------------- 2 files changed, 26 insertions(+), 20 deletions(-) diff --git a/yambopy/dbs/electronsdb.py b/yambopy/dbs/electronsdb.py index 4d46d28a..70a9f292 100644 --- a/yambopy/dbs/electronsdb.py +++ b/yambopy/dbs/electronsdb.py @@ -5,6 +5,7 @@ # from netCDF4 import Dataset import numpy as np +from yambopy.tools.string import marquee from itertools import product import collections ha2ev = 27.211396132 @@ -307,9 +308,10 @@ def occupation_minus_ne(ef): return self.efermi def __str__(self): - s = "" - s += "spin_degen: %d\n"%self.spin_degen - s += "nelectrons: %d\n"%self.nelectrons - s += "nbands: %d\n"%self.nbands - s += "nkpoints: %d"%self.nkpoints - return s + lines = []; app = lines.append + app(marquee(self.__class__.__name__)) + app("spin_degen: %d"%self.spin_degen) + app("nelectrons: %d"%self.nelectrons) + app("nbands: %d"%self.nbands) + app("nkpoints: %d"%self.nkpoints) + return "\n".join(lines) diff --git a/yambopy/dbs/elphondb.py b/yambopy/dbs/elphondb.py index cbddcd9d..ed4fc24f 100644 --- a/yambopy/dbs/elphondb.py +++ b/yambopy/dbs/elphondb.py @@ -7,6 +7,7 @@ from netCDF4 import Dataset from math import sqrt import numpy as np +from yambopy.tools.string import marquee import os import matplotlib.pyplot as plt from mpl_toolkits.mplot3d import Axes3D @@ -265,22 +266,25 @@ def __str__(self,verbose=False): try: self.ph_eigenvectors except AttributeError: self.read_eigenmodes() + + lines = []; app = lines.append + app(marquee(self.__class__.__name__)) - s = 'nqpoints: %d\n'%self.nqpoints - s+= 'nkpoints: %d\n'%self.nkpoints - s+= 'nmodes: %d\n'%self.nmodes - s+= 'natoms: %d\n'%self.natoms - s+= 'nbands: %d\n'%self.nbands - if self.nfrags == self.nqpoints: s+= 'fragments: %d\n'%self.nfrags - else: s+= 'fragments: %d [WARNING] nfrags < nqpoints\n'%self.nfrags - if self.are_bare_there: s+= 'bare couplings are present\n' + app('nqpoints: %d'%self.nqpoints) + app('nkpoints: %d'%self.nkpoints) + app('nmodes: %d'%self.nmodes) + app('natoms: %d'%self.natoms) + app('nbands: %d'%self.nbands) + if self.nfrags == self.nqpoints: app('fragments: %d'%self.nfrags) + else: app('fragments: %d [WARNING] nfrags < nqpoints'%self.nfrags) + if self.are_bare_there: app('bare couplings are present') if verbose: - s+= '-----------------------------------\n' + app('-----------------------------------') for iq in range(self.nfrags): - s+= 'nqpoint %d\n'%iq + app('nqpoint %d'%iq) for n,mode in enumerate(self.ph_eigenvectors[iq]): - s+= 'mode %d freq: %lf meV\n'%(n,self.ph_energies[iq,n]*1000.) + app('mode %d freq: %lf meV'%(n,self.ph_energies[iq,n]*1000.)) for a in range(self.natoms): - s += ("%12.8lf "*3+'\n')%tuple(mode[a].real) - s+= '-----------------------------------\n' - return s + app(("%12.8lf "*3)%tuple(mode[a].real)) + app('-----------------------------------') + return "\n".join(lines) From a41d9ac396aed8feb83f75526dff1b54c509a2e6 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Tue, 29 Mar 2022 17:10:41 +0200 Subject: [PATCH 294/497] Fixed bug in IP absorption plot of dipolesdb --- command_line/gkkp.py | 2 +- yambopy/dbs/dipolesdb.py | 41 ++++++++++++++++++++-------------------- 2 files changed, 22 insertions(+), 21 deletions(-) diff --git a/command_line/gkkp.py b/command_line/gkkp.py index e9ca081d..0e5d4ed4 100644 --- a/command_line/gkkp.py +++ b/command_line/gkkp.py @@ -91,7 +91,7 @@ def run_ypp_ph(UseQindxB=False): # Run ypp_ph run_ypp_ph() - dbs_are_not_there = ( not os.path.isfile('%s/SAVE/ndb.elph_gkkp'%database) ) and / + dbs_are_not_there = ( not os.path.isfile('%s/SAVE/ndb.elph_gkkp'%database) ) and \ ( not os.path.isfile('%s/SAVE/ndb.elph_gkkp_expanded'%database) ) if dbs_are_not_there: print("[WARNING] First attempt didn't work. Retrying with UseQindxB") diff --git a/yambopy/dbs/dipolesdb.py b/yambopy/dbs/dipolesdb.py index 44d6630a..081ce98f 100644 --- a/yambopy/dbs/dipolesdb.py +++ b/yambopy/dbs/dipolesdb.py @@ -8,7 +8,7 @@ from time import time import matplotlib.pyplot as plt from yambopy.tools.string import marquee -from yambopy.tools.funcs import abs2, lorentzian, gaussian +from yambopy.tools.funcs import abs2,lorentzian, gaussian from yambopy.plot.plotting import add_fig_kwargs,BZ_hexagon,shifted_grids_2D class YamboDipolesDB(): @@ -256,7 +256,7 @@ def ip_eps2(self,electrons,pol=1,ntot_dip=-1,GWshift=0.,broad=0.1,broadtype='l', electrons -> electrons YamboElectronsDB GWshift -> rigid GW shift in eV - broad -> broadening of peaks + broad -> broadening of peaks in eV broadtype -> 'l' is lorentzian, 'g' is gaussian nbnds -> number of [valence, conduction] bands included starting from Fermi level. Default means all are included emin,emax,esteps -> frequency range for the plot @@ -264,11 +264,11 @@ def ip_eps2(self,electrons,pol=1,ntot_dip=-1,GWshift=0.,broad=0.1,broadtype='l', #get eigenvalues and weights of electrons eiv = electrons.eigenvalues - print(eiv.shape) + #print(eiv.shape) weights = electrons.weights nv = electrons.nbandsv nc = electrons.nbandsc - + #get dipoles dipoles = self.dipoles @@ -298,25 +298,26 @@ def ip_eps2(self,electrons,pol=1,ntot_dip=-1,GWshift=0.,broad=0.1,broadtype='l', na = np.newaxis #calculate epsilon - for c,v in product(list(range(nv,lc)),list(range(iv,nv))): - #get electron-hole energy and dipoles - ecv = eiv[:,c]-eiv[:,v] - dip2 = abs2(dipoles[:,pol,c-nv,v]) - - #make dimensions match - dip2a = dip2[na,:] - ecva = ecv[na,:] - freqa = freq[:,na] - wa = weights[na,:] + for c,v in product(range(nv,lc),range(iv,nv)): + + #get electron-hole energy and dipoles + ecv = eiv[:,c]-eiv[:,v] + dip2 = np.abs(dipoles[:,pol,c,v])**2. + + #make dimensions match + dip2a = dip2[na,:] + ecva = ecv[na,:] + freqa = freq[:,na] + wa = weights[na,:] - #calculate the lorentzians - broadw = broadening(freqa,ecva,broad) + #calculate the lorentzians + broadw = broadening(freqa,ecva,broad) - #scale broadening with dipoles and weights - epsk = wa*dip2a*broadw + #scale broadening with dipoles and weights + epsk = wa*dip2a*broadw - #integrate over kpoints - eps2 += np.sum(epsk,axis=1) + #integrate over kpoints + eps2 += np.sum(epsk,axis=1) return freq, eps2 From 34f9765531052f861baed3bdec8b250e30176c34 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Wed, 30 Mar 2022 11:44:20 +0200 Subject: [PATCH 295/497] removing comments --- yambopy/dbs/excitondb.py | 6 ++---- 1 file changed, 2 insertions(+), 4 deletions(-) diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index 9affd2d9..5bddd811 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -1,4 +1,4 @@ -# Copyright (c) 2018, Henrique Miranda +# Copyrigh (c) 2018, Henrique Miranda # All rights reserved. # # This file is part of the yambopy project @@ -274,7 +274,7 @@ def exciton_bs(self,energies,path,excitons=(0,),debug=False): #expand eigenvalues to the full brillouin zone # SPIN-UP CHANNEL ONLY. Check with BSE WFs energies = energies.eigenvalues[0,self.lattice.kpoints_indexes] - + elif isinstance(energies,YamboQPDB): #expand the quasiparticle energies to the bull brillouin zone pad_energies = energies.eigenvalues_qp[self.lattice.kpoints_indexes] @@ -287,8 +287,6 @@ def exciton_bs(self,energies,path,excitons=(0,),debug=False): "YamboElectronsDB or YamboQPDB. Got %s"%(type(energies))) weights = self.get_exciton_weights(excitons) - #print(energies.shape) - #exit() energies = energies[band_indexes] weights = weights[band_indexes] From 44fda643739dad10b5c51d6003e1a0ecd51d6461 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Wed, 30 Mar 2022 11:52:37 +0200 Subject: [PATCH 296/497] need a fix here --- qepy/projwfcxml.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/qepy/projwfcxml.py b/qepy/projwfcxml.py index 586a91a6..d605076f 100644 --- a/qepy/projwfcxml.py +++ b/qepy/projwfcxml.py @@ -240,8 +240,11 @@ def get_relative_weight(self,selected_orbitals=[],selected_orbitals_2=[],bandmin w_rel = zeros([self.nkpoints,self.nbands]) for ik in range(self.nkpoints): for ib in range(bandmin,bandmax): + #print(self.proj.shape) a = sum(abs(self.proj[ik,selected_orbitals,ib])**2) b = sum(abs(self.proj[ik,selected_orbitals_2,ib])**2) + #print(a,b) + #exit() w_rel[ik,ib] = a/(a+b) return w_rel From f3a62814cacfc87defc411a3e4c326d779ee4d2f Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Wed, 30 Mar 2022 12:43:29 +0200 Subject: [PATCH 297/497] bug in flattening list --- qepy/projwfcxml.py | 23 ++++++++++++----------- 1 file changed, 12 insertions(+), 11 deletions(-) diff --git a/qepy/projwfcxml.py b/qepy/projwfcxml.py index d605076f..8173b70b 100644 --- a/qepy/projwfcxml.py +++ b/qepy/projwfcxml.py @@ -9,6 +9,7 @@ from numpy import array, zeros from .lattice import Path, calculate_distances from .auxiliary import * +from itertools import chain RytoeV = 13.605698066 HatoeV = 2.0*RytoeV @@ -148,7 +149,7 @@ def plot_eigen(self, ax, size=20, cmap=None, cmap2=None,color='r', color_2='b',p color_map2 = plt.get_cmap(cmap2) else: color_map2 = plt.get_cmap('rainbow') - + print # Fix here #get kpoint_dists kpoints_dists = calculate_distances(self.kpoints[:self.nkpoints]) @@ -240,11 +241,10 @@ def get_relative_weight(self,selected_orbitals=[],selected_orbitals_2=[],bandmin w_rel = zeros([self.nkpoints,self.nbands]) for ik in range(self.nkpoints): for ib in range(bandmin,bandmax): - #print(self.proj.shape) - a = sum(abs(self.proj[ik,selected_orbitals,ib])**2) - b = sum(abs(self.proj[ik,selected_orbitals_2,ib])**2) - #print(a,b) - #exit() + # Function chain is used to flat the list (potential bug if + # we have a list inside another list + a = sum(list(chain.from_iterable(abs(self.proj[ik,selected_orbitals ,ib])**2))) + b = sum(list(chain.from_iterable(abs(self.proj[ik,selected_orbitals_2,ib])**2))) w_rel[ik,ib] = a/(a+b) return w_rel @@ -255,11 +255,13 @@ def get_relative_weight(self,selected_orbitals=[],selected_orbitals_2=[],bandmin w_rel2 = zeros([self.nkpoints,self.nbands]) for ik in range(self.nkpoints): for ib in range(bandmin,bandmax): - a1 = sum(abs(self.proj1[ik,selected_orbitals,ib])**2) - b1 = sum(abs(self.proj1[ik,selected_orbitals_2,ib])**2) + # Function chain is used to flat the list (potential bug if + # we have a list inside another list + a1 = sum(list(chain.from_iterable(abs(self.proj1[ik,selected_orbitals ,ib])**2))) + b1 = sum(list(chain.from_iterable(abs(self.proj1[ik,selected_orbitals_2,ib])**2))) w_rel1[ik,ib] = a1/(a1+b1) - a2 = sum(abs(self.proj2[ik,selected_orbitals,ib])**2) - b2 = sum(abs(self.proj2[ik,selected_orbitals_2,ib])**2) + a2 = sum(list(chain.from_iterable(abs(self.proj2[ik,selected_orbitals ,ib])**2))) + b2 = sum(list(chain.from_iterable(abs(self.proj2[ik,selected_orbitals_2,ib])**2))) w_rel2[ik,ib] = a2/(a2+b2) return w_rel1, w_rel2 @@ -331,7 +333,6 @@ def write_proj(self,filename='proj'): def get_proj(self): """ Return projections """ - print('Return projections') datafile_xml = self.datafile_xml if self.spin_components == 1 or self.spin_components == 4: From de7ab242f4c99109924d03964e93ebb645bf88da Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Wed, 30 Mar 2022 16:20:04 +0200 Subject: [PATCH 298/497] bug in projections of one orbital --- qepy/projwfcxml.py | 19 +++++++++++++++++-- 1 file changed, 17 insertions(+), 2 deletions(-) diff --git a/qepy/projwfcxml.py b/qepy/projwfcxml.py index 8173b70b..f78b56fc 100644 --- a/qepy/projwfcxml.py +++ b/qepy/projwfcxml.py @@ -225,10 +225,25 @@ def get_weights(self,selected_orbitals=[],bandmin=0,bandmax=None): # Selection of the bands w_proj1 = zeros([self.nkpoints,self.nbands]) w_proj2 = zeros([self.nkpoints,self.nbands]) + #print(selected_orbitals) + #print(len(selected_orbitals)) + #exit() for ik in range(self.nkpoints): for ib in range(bandmin,bandmax): - w_proj1[ik,ib] = sum(abs(self.proj1[ik,selected_orbitals,ib])**2) - w_proj2[ik,ib] = sum(abs(self.proj2[ik,selected_orbitals,ib])**2) + if len(selected_orbitals) == 1: + #print('if') + #print(self.proj1[ik,selected_orbitals,ib]) + w_proj1[ik,ib] = abs(self.proj1[ik,selected_orbitals,ib])**2 + w_proj2[ik,ib] = abs(self.proj2[ik,selected_orbitals,ib])**2 + #exit() + else: + #print(self.proj1[ik,selected_orbitals,ib]) + w_proj1[ik,ib] = sum(abs(self.proj1[ik,selected_orbitals,ib])**2) + w_proj2[ik,ib] = sum(abs(self.proj2[ik,selected_orbitals,ib])**2) + #w_proj1[ik,ib] = sum( list(chain.from_iterable(abs(self.proj1[ik,selected_orbitals,ib])**2))) + #w_proj2[ik,ib] = sum( list(chain.from_iterable(abs(self.proj2[ik,selected_orbitals,ib])**2))) + # print('else') + # print(self.proj1[ik,selected_orbitals,ib]) return w_proj1, w_proj2 def get_relative_weight(self,selected_orbitals=[],selected_orbitals_2=[],bandmin=0,bandmax=None): From db398e3324c8f127fdb2f3d9a97c4414146e66cb Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Wed, 30 Mar 2022 19:46:48 +0200 Subject: [PATCH 299/497] Finished database tutorials and preparation for gpl release --- CONFIGURE_sketch | 37 ------ README.md | 2 +- materials/__init__.py | 2 - materials/hbn_test.py | 84 ------------- materials/snse_bulk.py | 111 ------------------ setup.py | 1 - .../{tutorial.md => calculation_tutorial.md} | 18 +-- tutorial/databases/bz_plot.py | 99 ++++++++++++++++ tutorial/databases/dipoles_plot.py | 64 ++++++++++ tutorial/databases/elph_plot.py | 63 ++++++++++ tutorial/databases/exc_abs_plot.py | 57 +++++++++ tutorial/databases/exc_kspace_plot.py | 89 ++++++++++++++ tutorial/databases/exc_read.py | 48 ++++++++ tutorial/databases_tutorial.md | 19 +++ tutorial/{bn => run_calculations}/.gitignore | 0 tutorial/{bn => run_calculations}/bse_bn.py | 6 +- .../{bn => run_calculations}/bse_conv_bn.py | 2 +- .../{bn => run_calculations}/bse_cutoff_bn.py | 2 +- tutorial/{bn => run_calculations}/clean.sh | 0 tutorial/{bn => run_calculations}/gs_bn.py | 12 +- tutorial/{bn => run_calculations}/gw_bn.py | 0 .../{bn => run_calculations}/gw_bse_bn.py | 4 +- .../{bn => run_calculations}/gw_conv_bn.py | 0 tutorial/{bn => run_calculations}/ip_bn.py | 0 .../{bn => run_calculations}/plot-bse-conv.py | 0 tutorial/{bn => run_calculations}/plot-bse.py | 0 .../plot-excitondb.py | 16 +-- .../{bn => run_calculations}/plot-gw-conv.py | 0 tutorial/{bn => run_calculations}/plot-qp.py | 0 .../pseudos/B.pbe-mt_fhi.UPF | 0 .../pseudos/N.pbe-mt_fhi.UPF | 0 .../{bn => run_calculations}/run-scheduler.py | 0 tutorial/supercell_tutorial.md | 6 + whypy/README.md | 11 -- whypy/io/inputs/inputs_qe.py | 0 whypy/io/inputs/inputs_yambo.py | 0 whypy/io/io_DRIVER.py | 0 whypy/io/io_NETCDF.py | 0 whypy/io/io_XML.py | 0 whypy/objects/bz.py | 0 whypy/objects/electrons.py | 0 whypy/objects/elph.py | 0 whypy/objects/excitons.py | 0 whypy/objects/green.py | 0 whypy/objects/phonons.py | 0 whypy/objects/quasiparticles.py | 0 whypy/objects/rt.py | 0 whypy/objects/save.py | 0 whypy/plot/plot_DRIVER.py | 0 whypy/plot/plot_bands.py | 7 -- whypy/plot/plot_real_and_reciprocal_space.py | 7 -- whypy/plot/plot_spectra.py | 6 - whypy/rt_time_step.txt | 40 ------- whypy/schedulers/schedulers_DRIVER.py | 0 yambopy/dbs/excitondb.py | 64 +++++++--- 55 files changed, 516 insertions(+), 361 deletions(-) delete mode 100644 CONFIGURE_sketch delete mode 100644 materials/__init__.py delete mode 100644 materials/hbn_test.py delete mode 100644 materials/snse_bulk.py rename tutorial/{tutorial.md => calculation_tutorial.md} (73%) create mode 100644 tutorial/databases/bz_plot.py create mode 100644 tutorial/databases/dipoles_plot.py create mode 100644 tutorial/databases/elph_plot.py create mode 100644 tutorial/databases/exc_abs_plot.py create mode 100644 tutorial/databases/exc_kspace_plot.py create mode 100644 tutorial/databases/exc_read.py create mode 100644 tutorial/databases_tutorial.md rename tutorial/{bn => run_calculations}/.gitignore (100%) rename tutorial/{bn => run_calculations}/bse_bn.py (95%) rename tutorial/{bn => run_calculations}/bse_conv_bn.py (98%) rename tutorial/{bn => run_calculations}/bse_cutoff_bn.py (98%) rename tutorial/{bn => run_calculations}/clean.sh (100%) rename tutorial/{bn => run_calculations}/gs_bn.py (95%) rename tutorial/{bn => run_calculations}/gw_bn.py (100%) rename tutorial/{bn => run_calculations}/gw_bse_bn.py (95%) rename tutorial/{bn => run_calculations}/gw_conv_bn.py (100%) rename tutorial/{bn => run_calculations}/ip_bn.py (100%) rename tutorial/{bn => run_calculations}/plot-bse-conv.py (100%) rename tutorial/{bn => run_calculations}/plot-bse.py (100%) rename tutorial/{bn => run_calculations}/plot-excitondb.py (86%) rename tutorial/{bn => run_calculations}/plot-gw-conv.py (100%) rename tutorial/{bn => run_calculations}/plot-qp.py (100%) rename tutorial/{bn => run_calculations}/pseudos/B.pbe-mt_fhi.UPF (100%) rename tutorial/{bn => run_calculations}/pseudos/N.pbe-mt_fhi.UPF (100%) rename tutorial/{bn => run_calculations}/run-scheduler.py (100%) create mode 100644 tutorial/supercell_tutorial.md delete mode 100644 whypy/README.md delete mode 100644 whypy/io/inputs/inputs_qe.py delete mode 100644 whypy/io/inputs/inputs_yambo.py delete mode 100644 whypy/io/io_DRIVER.py delete mode 100644 whypy/io/io_NETCDF.py delete mode 100644 whypy/io/io_XML.py delete mode 100644 whypy/objects/bz.py delete mode 100644 whypy/objects/electrons.py delete mode 100644 whypy/objects/elph.py delete mode 100644 whypy/objects/excitons.py delete mode 100644 whypy/objects/green.py delete mode 100644 whypy/objects/phonons.py delete mode 100644 whypy/objects/quasiparticles.py delete mode 100644 whypy/objects/rt.py delete mode 100644 whypy/objects/save.py delete mode 100644 whypy/plot/plot_DRIVER.py delete mode 100644 whypy/plot/plot_bands.py delete mode 100644 whypy/plot/plot_real_and_reciprocal_space.py delete mode 100644 whypy/plot/plot_spectra.py delete mode 100644 whypy/rt_time_step.txt delete mode 100644 whypy/schedulers/schedulers_DRIVER.py diff --git a/CONFIGURE_sketch b/CONFIGURE_sketch deleted file mode 100644 index b987c1bf..00000000 --- a/CONFIGURE_sketch +++ /dev/null @@ -1,37 +0,0 @@ -What we need to install: - - conda with python>=3.5 - - numpy, matplotlib, netcdf4 - - abipy (optional) - - yambopy - ------------------------------------------ - -if python-version<3.5: - exit - -cases: #This affects mostly conda, not much else. - system_is_linux - system_is_macOS - -if not conda: - install conda - -if not numpy: - conda install numpy - -if not scipy: - conda install scipy - -if not matplotlib: - conda install matplotlib - -if not netcdf4: - conda install netcdf4 - -if abipy==true and not abipy: - call install_abipy_with_conda() - -install yambopy - -def install_abipy_with_conda(): - [it's a bit complex but on https://abinit.github.io/abipy/installation.html they provide a guide for doing it] diff --git a/README.md b/README.md index ddf25929..e6645577 100644 --- a/README.md +++ b/README.md @@ -46,7 +46,7 @@ Authors ------ - [Henrique Pereira Coutada Miranda](http://henriquemiranda.github.io/) - [Alejandro Molina Sanchez](http://alexmoratalla.github.io/) -- Fulvio Paleari +- [Fulvio Paleari](http://palful.github.io) - Alexandre Morlet The code is at an ongoing stage of development, help us by sending bug reports, patches and suggestions! diff --git a/materials/__init__.py b/materials/__init__.py deleted file mode 100644 index 1d4cbe6f..00000000 --- a/materials/__init__.py +++ /dev/null @@ -1,2 +0,0 @@ -from materials.hbn_test import * -from materials.snse_bulk import* diff --git a/materials/hbn_test.py b/materials/hbn_test.py deleted file mode 100644 index 0bdbc218..00000000 --- a/materials/hbn_test.py +++ /dev/null @@ -1,84 +0,0 @@ -from qepy import * -from yambopy import * - -class hBN_1l_test(): - """ - Input files for hBN monolayer for testing purposes (i.e., UNCONVERGED) - - """ - - def __init__(self,prefix='bn_TEST',pseudo_path='./pseudos'): - - self.prefix = prefix - self.pseudos = pseudo_path - - self.scfin = self.scf() - self.nscfin = self.nscf() - self.ipin = self.ip() - - def get_inputfile(self): - """ Define a Quantum espresso input file for boron nitride - """ - layer_separation = 12 - qe = PwIn() - qe.set_atoms([['N',[0.0,0.0,0.5]], - ['B',[1/3,2/3,0.5]]]) - qe.atypes = {'B': [10.811, "B.pbe-mt_fhi.UPF"], - 'N': [14.0067,"N.pbe-mt_fhi.UPF"]} - - qe.control['prefix'] = "'%s'"%self.prefix - qe.control['verbosity'] = "'high'" - qe.control['wf_collect'] = '.true.' - qe.control['pseudo_dir'] = "'%s'"%self.pseudos - qe.system['celldm(1)'] = 4.7 - qe.system['celldm(3)'] = layer_separation/qe.system['celldm(1)'] - qe.system['ecutwfc'] = 60 - qe.system['occupations'] = "'fixed'" - qe.system['nat'] = 2 - qe.system['ntyp'] = 2 - qe.system['ibrav'] = 4 - qe.kpoints = [9, 9, 1] - qe.electrons['conv_thr'] = 1e-10 - return qe - - #scf - def scf(self): - qe = self.get_inputfile() - qe.control['calculation'] = "'scf'" - qe.kpoints = [9,9,1] - return qe - - #nscf - def nscf(self): - qe = self.get_inputfile() - qe.control['calculation'] = "'nscf'" - qe.electrons['diago_full_acc'] = ".true." - qe.electrons['conv_thr'] = 1e-8 - qe.system['nbnd'] = 70 - qe.system['force_symmorphic'] = ".true." - qe.kpoints = [18,18,1] - return qe - - #ip - def ip(self): - yip = YamboIn() - yip.arguments.append('chi') - yip.arguments.append('dipoles') - yip.arguments.append('optics') - yip['QpntsRXd']=[1,1] - yip['DipBands']=[1,70] - yip['NElectro']=8 - yip['DmRngeXd']=[[0.1,0.1],'eV'] - yip['ETStpsXd']=500 - yip['FFTGvecs']=[30,'Ry'] - yip['BndsRnXd']=[1,70] - yip['EnRngeXd']=[[0.,10.],'eV'] - yip['LongDrXd']=[1.0,0.0,0.0] - yip['Chimod']="IP" - return yip - - def __str__(self): - s = "" - s += "material: hBN monolayer for TESTING purposes\n" - s += "input files available: qe-scf, qe-nscf, yambo-ip" - return s diff --git a/materials/snse_bulk.py b/materials/snse_bulk.py deleted file mode 100644 index fdb3ac7d..00000000 --- a/materials/snse_bulk.py +++ /dev/null @@ -1,111 +0,0 @@ -from qepy import * -from yambopy import * - -class SnSe_bulk(): - """ - Input files for SnSe bulk - - Notes: - - Pseudopotentials from pseudo dojo - (PBE, norm-conserving, full relativistic, standard accuracy) - - Atomic positions at EXPERIMENTAL coordinates [Sint & al., Act. Cryst. B (2016)] - - Pcmn lattice axes orientation is used - - Spin-orbit is omitted [but can be easily added] - """ - - def __init__(self,prefix='snse_nosoc',pseudo_path='./pseudos'): - - self.prefix = prefix - self.pseudos = pseudo_path - - self.scf = scf() - self.nscf = nscf() - self.ip = ip() - - def get_inputfile(self): - """ Define a Quantum espresso input file for tin selenide - """ - qe = PwIn() - qe.set_atoms([['Sn',[0.89703,0.75,0.88151]], - ['Sn',[0.39703,0.25,0.61849]], - ['Sn',[0.10297,0.25,0.11849]], - ['Sn',[0.60297,0.75,0.38151]], - ['Se',[0.51796,0.75,0.14477]], - ['Se',[0.01796,0.25,0.35523]], - ['Se',[0.48204,0.25,0.85523]], - ['Se',[0.98204,0.75,0.64477]]]) - qe.atypes = {'Sn': [118.71, "Sn.pbe_nc_fr_standard_dojo.upf"], - 'Se': [78.96,"Se.pbe_nc_fr_standard_dojo.upf"]} - - qe.control['prefix'] = "'%s'"%self.prefix - qe.control['verbosity'] = "'high'" - qe.control['wf_collect'] = '.true.' - qe.control['pseudo_dir'] = "'%s'"%self.pseudos - qe.system['celldm(1)'] = 8.3936904098 - qe.system['celldm(2)'] = 0.9345325604 - qe.system['celldm(3)'] = 2.5877570777 - qe.system['ecutwfc'] = 80 - qe.system['occupations'] = "'fixed'" - qe.system['vdw_corr']= "'grimme-d2'" - qe.system['nat'] = 8 - qe.system['ntyp'] = 2 - qe.system['ibrav'] = 8 - qe.electrons['conv_thr'] = 1e-8 - - qe.kpoints = [9,9,3] - return qe - - #scf - def scf(self): - qe = self.get_inputfile() - qe.control['calculation'] = "'scf'" - qe.kpoints = [9,9,3] - return qe - - #nscf - def nscf(self): - qe = self.get_inputfile() - qe.control['calculation'] = "'nscf'" - qe.electrons['diago_full_acc'] = ".true." - qe.electrons['conv_thr'] = 1e-8 - qe.system['nbnd'] = 70 - qe.system['force_symmorphic'] = ".true." - qe.kpoints = [18,18,6] - return qe - - #ip - def ip(self): - yip = YamboIn() - yip.arguments.append('chi') - yip.arguments.append('dipoles') - yip.arguments.append('optics') - yip['DIP_ROLEs']= "'k c v'" - yip['DIP_CPU'] = "'32 1 2'" - yip['X_ROLEs']= "'q g k c v'" - yip['X_CPU'] = "'1 1 32 1 2'" - yip['QpntsRXd']=[1,1] - yip['DipBands']=[50,70] - yip['DmRngeXd']=[[0.05,0.05],'eV'] - yip['ETStpsXd']=2000 - yip['FFTGvecs']=[30,'Ry'] - yip['BndsRnXd']=[50,70] - yip['EnRngeXd']=[[0.,3.],'eV'] - yip['LongDrXd']=[0.61237,0.61237,0.5] #Pump with laser direction at 30 degs with normal to the sample - - # \ | ##################### - # \ | # sqrt(6)/4 ^ - # \| # |__ > - ############## # - ### SAMPLE ### # SAMPLE PLANE xy - ############## ##################### - - yip['Chimod']="'IP'" - yip['XfnQP_E']=[0.368058,1.,1.] #This matches the fundamental GW gap with that of Shi and Kioupakis - #yip['XfnQP_E']=[0.47732,1.,1.] #This matches the minimum direct GW gap with that of Shi and Kioupakis - return yip - - def __str__(self): - s = "" - s += "material: SnSe bulk\n" - s += "input files available: qe-scf, qe-nscf, yambo-ip" - return s diff --git a/setup.py b/setup.py index b68bf15a..40525a3f 100644 --- a/setup.py +++ b/setup.py @@ -12,7 +12,6 @@ 'yambopy.common', 'yambopy.gkkp', 'qepy', - 'materials', 'schedulerpy', 'yamboparser', 'command_line'] diff --git a/tutorial/tutorial.md b/tutorial/calculation_tutorial.md similarity index 73% rename from tutorial/tutorial.md rename to tutorial/calculation_tutorial.md index 4e4e114d..dc7443b1 100644 --- a/tutorial/tutorial.md +++ b/tutorial/calculation_tutorial.md @@ -1,4 +1,4 @@ -Tutorial +Tutorial on managing calculations ======== Here you find a basic tutorial to get you started on using yambopy. @@ -8,7 +8,7 @@ The idea of yambopy is to call qe and yambo to generate the base input files, re Boron Nitride GW+BSE ============== -0. Calculate the Ground state properties of boron nitride using Quantum espresso (gs_bn.py) +0. Calculate the Ground state properties of boron nitride using Quantum espresso (gs\_bn.py) - Relax unit cell - Self-consistent cycle - Non self-consistent cycle @@ -19,32 +19,32 @@ Boron Nitride GW+BSE - Run p2y - Run Yambo -2. GW calculation for boron nitride (gw_bn.py, plot-qp.py) +2. GW calculation for boron nitride (gw\_bn.py, plot-qp.py) - Set the variables for a yambo input file using python - Run the calculation -3. Convergence of GW calculation for boron nitride (gw_conv_bn.py, plot-gw-conv.py) +3. Convergence of GW calculation for boron nitride (gw\_conv\_bn.py, plot-gw-conv.py) - Set a python dictionary with different values for the variables to converge - Run multiple calculations - Plot the results -4. IP calculation for boron nitride (ip_bn.py) +4. IP calculation for boron nitride (ip\_bn.py) - Set the variables for a yambo input file using python - Run the calculation -5. BSE calculation for boron nitride (bse_bn.py, plot-bse.py, plot-excitondb.py) +5. BSE calculation for boron nitride (bse\_bn.py, plot-bse.py, plot-excitondb.py) - Set the variables for a yambo input file using python - Run the calculation -6. Convergence of BSE calculation for boron nitride (bse_conv_bn.py, bse_cutoff.py, plot-bse-conv.py) +6. Convergence of BSE calculation for boron nitride (bse\_conv\_bn.py, bse\_cutoff.py, plot-bse-conv.py) - Set a python dictionary with different values for the variables to converge - Run multiple calculations - Plot the results -7. GW+BSE calculation for boron nitride (gw_bse_bn.py) +7. GW+BSE calculation for boron nitride (gw\_bse\_bn.py) - Run full GW+BSE calculation using yambo -8. TO BE DONE: BSE parallelisation and job submission for boron nitride (gw_par_bn.py, plot-par.py) +8. TO BE DONE: BSE parallelisation and job submission for boron nitride (gw\_par\_bn.py, plot-par.py) - Submit job to HPC cluster - Manage parallelisation - Plot CPU and memory usage diff --git a/tutorial/databases/bz_plot.py b/tutorial/databases/bz_plot.py new file mode 100644 index 00000000..13d28053 --- /dev/null +++ b/tutorial/databases/bz_plot.py @@ -0,0 +1,99 @@ +""" +Tutorial for YamboLatticeDB. + +We show a specific functionality, namely kpoint reading and expansion. + +EDIT the path below to point to the yambo SAVE folder. +""" +save_path='BSE_saves/YAMBO_saves' +from yambopy import * +from yambopy.plot.plotting import BZ_hexagon +import numpy as np +import matplotlib.pyplot as plt + +if __name__ == "__main__": + """ + Main part of the script + """ + Cartesian_Plot = True + Crystal_Plot = False + Symmetry_Plot = False + i_k = 8 #Custom kpoint index in the IBZ. To be expanded in the full BZ. + + # # + # Start Yambopy part # + # # + + # Create "lattice" object by reading the ns.db1 database inside the yambo SAVE + ylat = YamboLatticeDB.from_db_file(filename=save_path+'/SAVE/ns.db1') + print(ylat) + + # Read it again without expansion of the kpts from IBZ to BZ + ylat_noexp = YamboLatticeDB.from_db_file(filename=save_path+'/SAVE/ns.db1',Expand=False) + + # Apply symmetries: we select one point in the IBZ and manually expand it by applying + # all symmetries in Cartesian coordinates + kpt = ylat_noexp.car_kpoints[i_k] + klist = np.array([ np.matmul(symmetry, kpt) for symmetry in ylat_noexp.sym_car ]) + + # # + # End Yambopy part. After this is just plotting with matplotlib. # + # # + + if Cartesian_Plot: + # Do a 2D scatterplot of the kpoints in Cartesian coordinates + fig = plt.figure(figsize=(9,9)) + ax = plt.gca() + ax.set_title('Cartesian coordinates') + + ## Add BZ borders + ax.add_patch(BZ_hexagon(ylat.rlat,color='black',linewidth=1.)) + + ## Plot with "nice" layout + ax.set_aspect('equal') + ax.scatter(ylat.car_kpoints[:,0],ylat.car_kpoints[:,1],marker='H',s=200,color='teal',\ + linewidth=0.5,edgecolors='black',label='expanded') + ax.scatter(ylat_noexp.car_kpoints[:,0],ylat_noexp.car_kpoints[:,1],marker='h',s=100,color='orange',\ + linewidth=0.5,edgecolors='black',label='unexpanded') + + ## Explicitly show kpt indices + for i_k,kpt in enumerate(ylat.car_kpoints): + kx,ky = kpt[0],kpt[1] + ax.annotate(i_k, (kx,ky), color='teal', xytext=(kx+0.003,ky+0.005)) + for i_k,kpt in enumerate(ylat_noexp.car_kpoints): + kx,ky = kpt[0],kpt[1] + ax.annotate(i_k, (kx,ky), color='orange', xytext=(kx-0.005,ky+0.005)) + + plt.legend() + plt.show() + + if Crystal_Plot: + # Do a 2D scatterplot of the kpoints in crystal coordinates + fig = plt.figure(figsize=(9,9)) + ax = plt.gca() + ax.set_title('Crystal coordinates') + + ax.set_aspect('equal') + ax.scatter(ylat.red_kpoints[:,0],ylat.red_kpoints[:,1],marker='H',s=200,color='teal',\ + linewidth=0.5,edgecolors='black',label='expanded') + ax.scatter(ylat_noexp.red_kpoints[:,0],ylat_noexp.red_kpoints[:,1],marker='h',s=100,color='orange',\ + linewidth=0.5,edgecolors='black',label='unexpanded') + + plt.legend() + plt.show() + + if Symmetry_Plot: + # Plot star of kpt + fig = plt.figure(figsize=(9,9)) + ax = plt.gca() + ax.set_title('Kpoint expansion') + ax.add_patch(BZ_hexagon(ylat.rlat,color='black',linewidth=1.)) + ax.set_aspect('equal') + ax.scatter(ylat.car_kpoints[:,0],ylat.car_kpoints[:,1],marker='H',s=200,color='teal',\ + linewidth=0.5,edgecolors='black',label='expanded') + + ax.scatter(klist[:,0],klist[:,1],marker='h',s=100,color='orange',\ + linewidth=0.5,edgecolors='black',label='Custom kpoint') + + plt.legend() + plt.show() diff --git a/tutorial/databases/dipoles_plot.py b/tutorial/databases/dipoles_plot.py new file mode 100644 index 00000000..1d942e52 --- /dev/null +++ b/tutorial/databases/dipoles_plot.py @@ -0,0 +1,64 @@ +""" +Tutorial for YamboElectronPhononDB. + +Electron-phonon matrix element reading and plotting + +EDIT the path below to point to the yambo SAVE folder. +""" +save_path='BSE_saves/YAMBO_saves' +dipoles_path='BSE_saves/BSE_databases' +from yambopy import * +import numpy as np +import matplotlib.pyplot as plt + +if __name__ == "__main__": + + Kspace_Plot = True + Absorption_Plot = False + + # Customly chosen matrix elements + i_c, i_v = [4,3] # 3-> top valence, 4-> bottom conduction + i_x, i_y = [0,1] # Cartesian direction: 0 -> x, 1 -> y, 2 -> z + + # # + # Start Yambopy part # + # # + + # Create "lattice" object by reading the ns.db1 database inside the yambo SAVE + ylat = YamboLatticeDB.from_db_file(filename=save_path+'/SAVE/ns.db1') + + # Read dipole matrix elements + ydip = YamboDipolesDB(ylat,save=dipoles_path,filename='ndb.dipoles') + print(ydip) + + # Read electron energies + yel = YamboElectronsDB(ylat,save=save_path+'/SAVE') + print(yel) + + # Plot dipoles in k-space + dip_of_k = np.abs(ydip.dipoles[:,i_x,i_c,i_v])+np.abs(ydip.dipoles[:,i_y,i_c,i_v]) + ydip.plot_dipoles(dip_of_k,s=100,plt_cbar=False,marker='H',cmap='viridis') + + # Get independent-particles absorption spectrum + w, eps2 = ydip.ip_eps2(yel,ntot_dip=10,broad=0.01,emin=0.,emax=7.,esteps=1000) + + # # + # End Yambopy part. # + # # + + if Kspace_Plot: + # Plot is customisable as needed using matplotlib + ydip.ax.set_title('|d(k)| (a.u.)') + ydip.ax.set_xlabel('k_x') + ydip.ax.set_ylabel('k_y') + plt.show() + + if Absorption_Plot: + # Plot is customisable as needed using matplotlib + plt.title('IP absorption spectrum') + plt.xlim(0,7) + plt.xlabel('Energy (eV)') + plt.ylim(0,np.max(eps2)*1.1) + plt.plot(w,eps2,color='blue') + plt.show() + diff --git a/tutorial/databases/elph_plot.py b/tutorial/databases/elph_plot.py new file mode 100644 index 00000000..b0345e4c --- /dev/null +++ b/tutorial/databases/elph_plot.py @@ -0,0 +1,63 @@ +""" +Tutorial for YamboElectronPhononDB. + +Electron-phonon matrix element reading and plotting + +EDIT the path below to point to the yambo SAVE folder. +""" +save_path='ELPH_saves/YAMBO_saves' +from yambopy import * +import numpy as np +import matplotlib.pyplot as plt + +if __name__ == "__main__": + """ + Main part of the script + """ + Kspace_Plot = True + Qspace_Plot = False + + # Customly chosen matrix elements + i_n, i_m = [3,4] #i_n =3 -> valence band, i_n = 4 -> conduction band in 2D-hBN + i_nu = 3 # LA phonon mode in 2D-hBN at K (ZO mode at Gamma); LO, TO modes are i_nu=4,5 + i_q = 143 # This is the K-point in the hexagonal BZ + i_k = 143 + + # # + # Start Yambopy part # + # # + + # Create "lattice" object by reading the ns.db1 database inside the yambo SAVE + ylat = YamboLatticeDB.from_db_file(filename=save_path+'/SAVE/ns.db1') + + # Create "elphon" object by reading the ndb.elph_gkkp* databases inside the yambo SAVE + yelph = YamboElectronPhononDB(ylat,folder_gkkp=save_path+'/SAVE',save=save_path+'/SAVE') + print(yelph) + + # Print info on how to use this class + print(yelph.__doc__) + + # We select a specific Q-point to plot |g(K)| in kspace + g_of_k = np.abs(yelph.gkkp[i_q,:,i_nu,i_n,i_m]) + yelph.plot_elph(g_of_k,s=100,plt_cbar=False,marker='H',cmap='viridis') + + # We select a specific K-point to plot |g(Q)| in qspace + g_of_q = np.abs(yelph.gkkp[:,i_k,i_nu,i_n,i_m]) + yelph.plot_elph(g_of_q,s=100,plt_cbar=False,marker='H',cmap='viridis') + + # # + # End Yambopy part. # + # # + + # Plots are customisable as needed using matplotlib + if Kspace_Plot: + yelph.ax.set_title('|g(k)| (Hartree)') + yelph.ax.set_xlabel('k_x') + yelph.ax.set_ylabel('k_y') + plt.show() + + if Qspace_Plot: + yelph.ax.set_title('|g(q)| (Hartree)') + yelph.ax.set_xlabel('q_x') + yelph.ax.set_ylabel('q_y') + plt.show() diff --git a/tutorial/databases/exc_abs_plot.py b/tutorial/databases/exc_abs_plot.py new file mode 100644 index 00000000..baa020af --- /dev/null +++ b/tutorial/databases/exc_abs_plot.py @@ -0,0 +1,57 @@ +""" +Tutorial for YamboExcitonDB. + +Plotting BSE optical spectra + +EDIT the path below to point to the yambo SAVE folder. +""" +save_path='BSE_saves/YAMBO_saves' +bse_path ='BSE_saves/BSE_databases' +from yambopy import * +import numpy as np +import matplotlib.pyplot as plt + +if __name__ == "__main__": + + Absorption_Plot = True + + # Customly chosen Q-point + iQ=1 # 1-> Gamma point, i.e., optical absorption limit + + # # + # Start Yambopy part # + # # + + # Create "lattice" object by reading the ns.db1 database inside the yambo SAVE + ylat = YamboLatticeDB.from_db_file(filename=save_path+'/SAVE/ns.db1') + + # Read exciton data at Q=iQ + yexc = YamboExcitonDB.from_db_file(ylat,filename=bse_path+'/ndb.BS_diago_Q%d'%iQ) + + # + # Spectrum of the dielectric function (optical absorption at q=0) + # + # In order to customise your plot, try to test with different values of: + # + # * emin, emax, estep + # * broad + # * nexcitons + # * iQ + # + if Absorption_Plot: + fig = plt.figure() + ax = fig.add_subplot(1,1,1) + ax.set_xlim(0,7) + + w, chi = yexc.plot_chi_ax(ax,nexcitons='all',emin=0,emax=7,estep=0.005,broad=0.04) + + ax.set_ylim(0,np.max(chi.imag)*1.1) + plt.show() + + # In order to get the eps(w) data we use the function get_chi + w, eps = yexc.get_chi(emin=0,nexcitons='all',emax=7,estep=0.005,broad=0.04) + print('Epsilon array: ',eps.shape, eps.dtype) + + # # + # End Yambopy part # + # # diff --git a/tutorial/databases/exc_kspace_plot.py b/tutorial/databases/exc_kspace_plot.py new file mode 100644 index 00000000..4eee3a2e --- /dev/null +++ b/tutorial/databases/exc_kspace_plot.py @@ -0,0 +1,89 @@ +""" +Tutorial for YamboExcitonDB. + +Plotting exciton wavefunction components in the BZ + +EDIT the path below to point to the yambo SAVE folder. +""" +save_path='BSE_saves/YAMBO_saves' +bse_path ='BSE_saves/BSE_databases' +from yambopy import * +from qepy import * +import numpy as np +import matplotlib.pyplot as plt + +if __name__ == "__main__": + + Kspace_Plot = False + Bands_Plot = False + Bands_Plot_Interpolate = True + + # Customly chosen Q-point + iQ=0 # 0-> Gamma point, i.e., optical absorption limit + # States to be merged together (because they are degenerate) + # + # You may try the following states: + # + # [1,2], [3,4], [5], [6,7] + # + states = [1,2] + + # # + # Start Yambopy part # + # # + + # Create "lattice" object by reading the ns.db1 database inside the yambo SAVE + ylat = YamboLatticeDB.from_db_file(filename=save_path+'/SAVE/ns.db1') + + # Read exciton data at Q=iQ + yexc = YamboExcitonDB.from_db_file(ylat,filename=bse_path+'/ndb.BS_diago_Q1') + + # Plot of exciton weights in k-space + if Kspace_Plot: + fig = plt.figure(figsize=(6,6)) + ax = fig.add_axes( [ 0.15, 0.15, 0.80, 0.80 ]) + yexc.plot_exciton_2D_ax(ax,states,mode='hexagon',limfactor=0.8,scale= 320) + plt.show() + + # Plot on top of the band structure + + ## [1.] Define path in crystal coordinates using class Path + + npoints = 20 + path = Path([ [[ 0.0, 0.0, 0.0],'$\Gamma$'], + [[ 0.5, 0.0, 0.0],'M'], + [[1./3.,1./3., 0.0],'K'], + [[ 0.0, 0.0, 0.0],'$\Gamma$']], + [int(npoints*2),int(npoints),int(sqrt(5)*npoints)] ) + + ## [2.] Read electron energies + yel = YamboSaveDB.from_db_file(folder=save_path+'/SAVE') + + + ## [3.A] Plot without interpolating the values + if Bands_Plot: + fig = plt.figure(figsize=(4,6)) + ax = fig.add_axes( [ 0.15, 0.15, 0.80, 0.80 ]) + + exc_on_bands = yexc.get_exciton_bs(yel,path,states,size=1.0) + exc_on_bands.plot_ax(ax,color_bands='grey',c_weights='red') + + ax.set_ylim(-7.5,12.) + plt.show() + + ## [3.B] Interpolate the values + if Bands_Plot_Interpolate: + fig = plt.figure(figsize=(4,6)) + ax = fig.add_axes( [ 0.15, 0.15, 0.80, 0.80 ]) + + # In case of problems with the interpolation, try to increase lpratio + exc_on_bands = yexc.interpolate(yel,path,states,lpratio=10,f=None,size=0.5,verbose=True) + exc_on_bands.plot_ax(ax,color_bands='grey',c_weights='red',alpha_weights=0.5) + + ax.set_ylim(-7.5,12.) + plt.show() + + # # + # End Yambopy part # + # # + diff --git a/tutorial/databases/exc_read.py b/tutorial/databases/exc_read.py new file mode 100644 index 00000000..c60f6db5 --- /dev/null +++ b/tutorial/databases/exc_read.py @@ -0,0 +1,48 @@ +""" +Tutorial for YamboExcitonDB. + +Reading excitonic quantities from ndb.BS_diago_Q1 + +EDIT the path below to point to the yambo SAVE folder. +""" +save_path='BSE_saves/YAMBO_saves' +bse_path ='BSE_saves/BSE_databases' +from yambopy import * +import numpy as np +import matplotlib.pyplot as plt + +if __name__ == "__main__": + + #Customly chosen Q-point + iQ=0 # 0-> Gamma point, i.e., optical absorption limit + + # # + # Start Yambopy part # + # # + + # Create "lattice" object by reading the ns.db1 database inside the yambo SAVE + ylat = YamboLatticeDB.from_db_file(filename=save_path+'/SAVE/ns.db1') + + # Read exciton data at Q=iQ + yexc = YamboExcitonDB.from_db_file(ylat,filename=bse_path+'/ndb.BS_diago_Q1') + print(yexc) + + # Eigenvalues (exciton energies) and intensities (residuals squared) + print('\nEquivalent of ypp -e s -b 1: ') + energies = yexc.eigenvalues.real + intensities = yexc.get_intensities().real + for i_exc in range(10): print(i_exc+1,' %2.4f'%energies[i_exc],' %2.4f'%intensities[i_exc]) + print('...\n ') + + # Eigenvectors (exciton wave functions) + print('Eigenvector shape (number of excitons, number of transitions): ') + print(yexc.eigenvectors.shape,'\n ') + + # Table (from transition basis to single particle basis) + print('Transition index t = (kvc) -> Single-particle indices k, v, c ') + for it, t in enumerate(yexc.table[:10]): print(it, ' -> ', t[0],t[1],t[2]) + print('...') + + # # + # Start Yambopy part # + # # diff --git a/tutorial/databases_tutorial.md b/tutorial/databases_tutorial.md new file mode 100644 index 00000000..75fea7ce --- /dev/null +++ b/tutorial/databases_tutorial.md @@ -0,0 +1,19 @@ +Database Tutorial +======== + +Here you find a basic postprocessing tutorial for quantum espresso and yambo databases. + +Inside the directory there are several scripts showing some of the functionalities of these classes. The examples provided are not exhaustive and you can explore the code in yambopy/dbs (or write to the yambo forum) to investigate about all the features. + +In particular we treat the following classes: +1. bz\_plot.py: YamboLatticeDB (managing lattice information inside ns.db1) +2. elph\_plot.py: YamboElectronPhononDB (managing el-phon matrix elements from ndb.elph\_gkkp\*) +3. dipoles\_plot.py YamboDipolesDB (managing dipole el-light matrix elements from ndb.dipoles) +4. exc\_read.py, exc\_kspace\_plot.py, exc\_abs\_plot.py: YamboExcitonDB (managing exciton data from ndb.BS\_diagoQ\*) + +# Download databases +The scripts provided are self-explanatory. In order to run them on a simple system, you can download the relative databases for monolayer hBN (12x12x1 k-grid and q-grid) at the url URL on the yambo wiki. + +INSTRUCTIONS for downloading. + + diff --git a/tutorial/bn/.gitignore b/tutorial/run_calculations/.gitignore similarity index 100% rename from tutorial/bn/.gitignore rename to tutorial/run_calculations/.gitignore diff --git a/tutorial/bn/bse_bn.py b/tutorial/run_calculations/bse_bn.py similarity index 95% rename from tutorial/bn/bse_bn.py rename to tutorial/run_calculations/bse_bn.py index 8ea7c674..e0d16e8b 100644 --- a/tutorial/bn/bse_bn.py +++ b/tutorial/run_calculations/bse_bn.py @@ -65,7 +65,7 @@ def create_save(): #initialize the double grid print("creating double grid") - yppin = YamboIn.from_runlevel('%s -m',filename='ypp.in',executable=ypp,folder='database') + yppin = YamboIn.from_runlevel('-m',filename='ypp.in',executable=ypp,folder='database') yppin['DbGd_DB1_paths'] = ["../database_double"] yppin.arguments.append('SkipCheck') @@ -88,7 +88,7 @@ def run(nthreads=1,cut=False): shell.clean() #create the yambo input file - y = YamboIn.from_runlevel('%s -r -b -o b -k sex -y d -V all'%yambo,folder='bse') + y = YamboIn.from_runlevel('-r -d s -o b -k sex -y d -V all',executable=yambo,folder='bse') if cut: y['CUTGeo'] = 'box z' @@ -96,7 +96,7 @@ def run(nthreads=1,cut=False): y['FFTGvecs'] = [30,'Ry'] y['NGsBlkXs'] = [1,'Ry'] - y['BndsRnXs'] = [1,80] + y['BndsRnXs'] = [1,70] y['BSEBands'] = [3,6] y['BEnSteps'] = 500 y['BEnRange'] = [[0.0,10.0],'eV'] diff --git a/tutorial/bn/bse_conv_bn.py b/tutorial/run_calculations/bse_conv_bn.py similarity index 98% rename from tutorial/bn/bse_conv_bn.py rename to tutorial/run_calculations/bse_conv_bn.py index 9c07af58..68aa20b7 100644 --- a/tutorial/bn/bse_conv_bn.py +++ b/tutorial/run_calculations/bse_conv_bn.py @@ -49,7 +49,7 @@ def bse_convergence(what='screening',threads=1,nohup=False): else: nohup = '' #create the yambo input file - y = YamboIn.from_runlevel('%s -b -o b -k sex -y d -V all'%yambo,folder=folder) + y = YamboIn.from_runlevel('-X s -o b -k sex -y d -V all',executable=yambo,folder=folder) #default variables y['BSEBands'] = [4,5] diff --git a/tutorial/bn/bse_cutoff_bn.py b/tutorial/run_calculations/bse_cutoff_bn.py similarity index 98% rename from tutorial/bn/bse_cutoff_bn.py rename to tutorial/run_calculations/bse_cutoff_bn.py index 6e433217..9756619d 100644 --- a/tutorial/bn/bse_cutoff_bn.py +++ b/tutorial/run_calculations/bse_cutoff_bn.py @@ -122,7 +122,7 @@ def run_job(layer_separation,nthreads=1,work_folder='bse_cutoff',cut=False): #wait for execution # 3. calculate the absorption spectra - y = YamboIn.from_runlevel('%s -r -b -o b -k sex -y d -V all'%yambo,executable=yambo,folder=root_folder) + y = YamboIn.from_runlevel('%s -r -X s -o b -k sex -y d -V all'%yambo,executable=yambo,folder=root_folder) if cut: y['CUTGeo'] = 'box z' diff --git a/tutorial/bn/clean.sh b/tutorial/run_calculations/clean.sh similarity index 100% rename from tutorial/bn/clean.sh rename to tutorial/run_calculations/clean.sh diff --git a/tutorial/bn/gs_bn.py b/tutorial/run_calculations/gs_bn.py similarity index 95% rename from tutorial/bn/gs_bn.py rename to tutorial/run_calculations/gs_bn.py index b2a480ac..c449d362 100644 --- a/tutorial/bn/gs_bn.py +++ b/tutorial/run_calculations/gs_bn.py @@ -13,7 +13,6 @@ kpoints_nscf = [6,6,1] kpoints_double = [24,24,1] qpoints = [3,3,1] -pw_dir = './work/fpaleari/my_compilations/q-e-qe-6.1.0/bin' layer_separation = 12 pw = 'pw.x' ph = 'ph.x' @@ -28,8 +27,7 @@ [[0.0, 0.0, 0.0],'$\Gamma$']], [int(npoints*2),int(npoints),int(sqrt(5)*npoints)]) # scheduler -#scheduler = Scheduler.factory(scheduler="bash") -scheduler = Scheduler.factory() +scheduler = Scheduler.factory # create the input files def get_inputfile(): @@ -158,11 +156,11 @@ def run_projection(show=True): projwfc.write(folder='bands') projwfc.run(folder='bands') #read xml file - projection = ProjwfcXML(prefix='bn',path='bands',qe_version='6.7') + projection = ProjwfcXML(prefix='bn',path='bands') n_atom = range(16) b_atom = range(16,32) ax = plt.subplot(1,1,1) - cax = projection.plot_eigen(ax,path_kpoints=p,selected_orbitals=b_atom,selected_orbitals_2=n_atom,size=40,cmap='seismic') + cax = projection.plot_eigen(ax,path=p,selected_orbitals=b_atom,selected_orbitals_2=n_atom,size=40,cmap='seismic') plt.colorbar(cax) if show: plt.show() @@ -214,14 +212,14 @@ def run_bands(nthreads=1): if args.scf: print("running scf:") - qe_run = scheduler + qe_run = scheduler() qe_run.add_command("cd scf; mpirun -np %d %s -inp %s.scf > scf.log"%(nthreads,pw,prefix)) #scf qe_run.run() print("done!") if args.nscf: print("running nscf:") - qe_run = scheduler + qe_run = scheduler() qe_run.add_command("cp -r scf/%s.save nscf/"%prefix) #nscf qe_run.add_command("cd nscf; mpirun -np %d %s -nk %d -inp %s.nscf > nscf.log"%(nthreads,pw,nthreads,prefix)) #nscf qe_run.run() diff --git a/tutorial/bn/gw_bn.py b/tutorial/run_calculations/gw_bn.py similarity index 100% rename from tutorial/bn/gw_bn.py rename to tutorial/run_calculations/gw_bn.py diff --git a/tutorial/bn/gw_bse_bn.py b/tutorial/run_calculations/gw_bse_bn.py similarity index 95% rename from tutorial/bn/gw_bse_bn.py rename to tutorial/run_calculations/gw_bse_bn.py index 12b03f5c..c9a0ae8e 100644 --- a/tutorial/bn/gw_bse_bn.py +++ b/tutorial/run_calculations/gw_bse_bn.py @@ -40,7 +40,7 @@ def run(nthreads=1,cut=False): """ run gw+bse calculation using yambo """ - y = YamboIn.from_runlevel('%s -d -g n -V all'%yambo,folder=folder) + y = YamboIn.from_runlevel('%s -X f -g n -V all'%yambo,folder=folder) if cut: y['CUTGeo'] = 'box z' @@ -64,7 +64,7 @@ def run(nthreads=1,cut=False): # #create the bse input file - y = YamboIn.from_runlevel('%s -b -o b -k sex -y d -V all'%yambo,folder=folder) + y = YamboIn.from_runlevel('%s -X s -o b -k sex -y d -V all'%yambo,folder=folder) if cut: y['CUTGeo'] = 'box z' diff --git a/tutorial/bn/gw_conv_bn.py b/tutorial/run_calculations/gw_conv_bn.py similarity index 100% rename from tutorial/bn/gw_conv_bn.py rename to tutorial/run_calculations/gw_conv_bn.py diff --git a/tutorial/bn/ip_bn.py b/tutorial/run_calculations/ip_bn.py similarity index 100% rename from tutorial/bn/ip_bn.py rename to tutorial/run_calculations/ip_bn.py diff --git a/tutorial/bn/plot-bse-conv.py b/tutorial/run_calculations/plot-bse-conv.py similarity index 100% rename from tutorial/bn/plot-bse-conv.py rename to tutorial/run_calculations/plot-bse-conv.py diff --git a/tutorial/bn/plot-bse.py b/tutorial/run_calculations/plot-bse.py similarity index 100% rename from tutorial/bn/plot-bse.py rename to tutorial/run_calculations/plot-bse.py diff --git a/tutorial/bn/plot-excitondb.py b/tutorial/run_calculations/plot-excitondb.py similarity index 86% rename from tutorial/bn/plot-excitondb.py rename to tutorial/run_calculations/plot-excitondb.py index 5345c239..e5ce159f 100644 --- a/tutorial/bn/plot-excitondb.py +++ b/tutorial/run_calculations/plot-excitondb.py @@ -60,21 +60,9 @@ # 3. Plot exciton weights in a 2D map of the BZ -from matplotlib.patches import Polygon - fig = plt.figure(figsize=(4,4)) ax = fig.add_axes( [ 0.15, 0.15, 0.80, 0.80 ]) -lattice = lat.rlat - -x1 = 1./3*lattice[0][:2]+1./3*lattice[1][:2] -x2 =-1./3*lattice[0][:2]+2./3*lattice[1][:2] -x3 =-2./3*lattice[0][:2]+1./3*lattice[1][:2] -x4 = -x1 -x5 = -x2 -x6 = -x3 -hexagon = [x1,x2,x3,x4,x5,x6] - -yexc.plot_exciton_2D_ax(ax,states,mode='hexagon',limfactor=0.8,scale= 80) -ax.add_patch(Polygon(hexagon,closed=True,fill=False,color='w',lw=1.0)) + +yexc.plot_exciton_2D_ax(ax,states,mode='hexagon',limfactor=0.8,scale= 600) plt.show() diff --git a/tutorial/bn/plot-gw-conv.py b/tutorial/run_calculations/plot-gw-conv.py similarity index 100% rename from tutorial/bn/plot-gw-conv.py rename to tutorial/run_calculations/plot-gw-conv.py diff --git a/tutorial/bn/plot-qp.py b/tutorial/run_calculations/plot-qp.py similarity index 100% rename from tutorial/bn/plot-qp.py rename to tutorial/run_calculations/plot-qp.py diff --git a/tutorial/bn/pseudos/B.pbe-mt_fhi.UPF b/tutorial/run_calculations/pseudos/B.pbe-mt_fhi.UPF similarity index 100% rename from tutorial/bn/pseudos/B.pbe-mt_fhi.UPF rename to tutorial/run_calculations/pseudos/B.pbe-mt_fhi.UPF diff --git a/tutorial/bn/pseudos/N.pbe-mt_fhi.UPF b/tutorial/run_calculations/pseudos/N.pbe-mt_fhi.UPF similarity index 100% rename from tutorial/bn/pseudos/N.pbe-mt_fhi.UPF rename to tutorial/run_calculations/pseudos/N.pbe-mt_fhi.UPF diff --git a/tutorial/bn/run-scheduler.py b/tutorial/run_calculations/run-scheduler.py similarity index 100% rename from tutorial/bn/run-scheduler.py rename to tutorial/run_calculations/run-scheduler.py diff --git a/tutorial/supercell_tutorial.md b/tutorial/supercell_tutorial.md new file mode 100644 index 00000000..42fd11ef --- /dev/null +++ b/tutorial/supercell_tutorial.md @@ -0,0 +1,6 @@ +Tutorial +======== + +Pre-processing tutorial on how to generate non-diagonal supercells and displace them along phonon modes. + +Check the scripts inside the directory to start. diff --git a/whypy/README.md b/whypy/README.md deleted file mode 100644 index 7b9b51a0..00000000 --- a/whypy/README.md +++ /dev/null @@ -1,11 +0,0 @@ -##Development plan: - -- Switch to a new structure in which objects are exposed (in the style of the yambo code), with separation of io, plot, data, job, etc from the individual classes. - -- "Job" objects could be scf, nscf, phonons, bse, screening, gw, etc. Distinction between QE and Yambo is hidden in io and data. - -- "Data" objects could be kpoints, band structure, BZ data, spectral function, excitons, electrons, QPs, etc. - -- Including database structure to keep track and organise calculations automatically - -- First step: the plot directory, containing all plotting scripts and a plotting driver. These will replace the plotting function within the various classes of yambopy/dbs and qepy, which will be removed in time. diff --git a/whypy/io/inputs/inputs_qe.py b/whypy/io/inputs/inputs_qe.py deleted file mode 100644 index e69de29b..00000000 diff --git a/whypy/io/inputs/inputs_yambo.py b/whypy/io/inputs/inputs_yambo.py deleted file mode 100644 index e69de29b..00000000 diff --git a/whypy/io/io_DRIVER.py b/whypy/io/io_DRIVER.py deleted file mode 100644 index e69de29b..00000000 diff --git a/whypy/io/io_NETCDF.py b/whypy/io/io_NETCDF.py deleted file mode 100644 index e69de29b..00000000 diff --git a/whypy/io/io_XML.py b/whypy/io/io_XML.py deleted file mode 100644 index e69de29b..00000000 diff --git a/whypy/objects/bz.py b/whypy/objects/bz.py deleted file mode 100644 index e69de29b..00000000 diff --git a/whypy/objects/electrons.py b/whypy/objects/electrons.py deleted file mode 100644 index e69de29b..00000000 diff --git a/whypy/objects/elph.py b/whypy/objects/elph.py deleted file mode 100644 index e69de29b..00000000 diff --git a/whypy/objects/excitons.py b/whypy/objects/excitons.py deleted file mode 100644 index e69de29b..00000000 diff --git a/whypy/objects/green.py b/whypy/objects/green.py deleted file mode 100644 index e69de29b..00000000 diff --git a/whypy/objects/phonons.py b/whypy/objects/phonons.py deleted file mode 100644 index e69de29b..00000000 diff --git a/whypy/objects/quasiparticles.py b/whypy/objects/quasiparticles.py deleted file mode 100644 index e69de29b..00000000 diff --git a/whypy/objects/rt.py b/whypy/objects/rt.py deleted file mode 100644 index e69de29b..00000000 diff --git a/whypy/objects/save.py b/whypy/objects/save.py deleted file mode 100644 index e69de29b..00000000 diff --git a/whypy/plot/plot_DRIVER.py b/whypy/plot/plot_DRIVER.py deleted file mode 100644 index e69de29b..00000000 diff --git a/whypy/plot/plot_bands.py b/whypy/plot/plot_bands.py deleted file mode 100644 index 8fa51803..00000000 --- a/whypy/plot/plot_bands.py +++ /dev/null @@ -1,7 +0,0 @@ -# -# Plot DFT-QE bands -# Plot GW bands + interpolated GW bands -# Plot exciton bands + interpolated exciton bands + weights on top of exciton bands -# Data structures like Path to be transferred here -# - diff --git a/whypy/plot/plot_real_and_reciprocal_space.py b/whypy/plot/plot_real_and_reciprocal_space.py deleted file mode 100644 index 7564ddf4..00000000 --- a/whypy/plot/plot_real_and_reciprocal_space.py +++ /dev/null @@ -1,7 +0,0 @@ -# -# -# Plot excitons in BZ -# Plot GKKP in BZ -# Eventually plot quantities in real space -# -# diff --git a/whypy/plot/plot_spectra.py b/whypy/plot/plot_spectra.py deleted file mode 100644 index fb2b1965..00000000 --- a/whypy/plot/plot_spectra.py +++ /dev/null @@ -1,6 +0,0 @@ -# -# Plot absorption from IP and BSE -# Plot spectral function from Green's function objects -# Plot screening -# - diff --git a/whypy/rt_time_step.txt b/whypy/rt_time_step.txt deleted file mode 100644 index 4e368b97..00000000 --- a/whypy/rt_time_step.txt +++ /dev/null @@ -1,40 +0,0 @@ -Goal: whypy must find the optimal rt time step for a simulation - -Observations: -- If t_step is too large, it will give nan -- t_step must be converged - -What should happen: whypy receives an rt input, checks the length of the laser pulse, sets up a simulation time a bit above this length, then selects a variety of possible time steps and runs the simulations. It reads the results and compares the polarizations: when no new changes happen between two successive time steps, then it will take the larger one of the two as the converged one. - -What we need: -- Minimal input from the user -> -- Reading rt input and setting up inputs for the simulations -> - PROBLEM: no indication of maximum or minimum time steps - PROBLEM: need to understand how to set simulation length from laser pulse - PROBLEM: not clear if simulation length close to laser pulse duration will be enough -- Creating folder structures for the simulations with automatic naming convention -> -- Running simulations in groups of two and comparing every time -> -- Keep track of which simulations are already done (e.g. recover/restart system) -> -- Reading netcdf outputs for polarizations -> - PROBLEM: account for nan case -- Perform analysis also with log file (comparison up to some tolerance) - PROBLEM: how to compare? Standard deviation of subsegments of total length is a start but not enough - -Hidden variables in input: -- plotting or not -- setting tolerance by hand -- setting maximum and minimum t_steps by hand - -Optional: -- Add live plotting of polarisations as an integrated option for each simulation ID - -WHAT I'M DOING RIGHT NOW: -- Setting up test calculations with yambo_rt (TD-IP) on my machine -- Familiarising with input and output types - -ROBE DA CHIEDERE A DAVIDE: -[1] Come settare time step e durate simulazioni iniziali -[2] Contenuto dei file o-DATA.polarization -[3] Contenuto dei database ndb.RT_OBSERVABLES_Time_X_fs nella variabile di polarization -[4] Forma dell'impulso laser (durata e frequenza) -[5] Come aggiungere uno scissor diff --git a/whypy/schedulers/schedulers_DRIVER.py b/whypy/schedulers/schedulers_DRIVER.py deleted file mode 100644 index e69de29b..00000000 diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index 56156a8f..44f66901 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -8,7 +8,7 @@ from yambopy import * from cmath import polar from yambopy.units import * -from yambopy.plot.plotting import add_fig_kwargs +from yambopy.plot.plotting import add_fig_kwargs,BZ_hexagon from yambopy.lattice import replicate_red_kmesh, calculate_distances, get_path from yambopy.tools.funcs import gaussian, lorentzian @@ -50,27 +50,36 @@ def __str__(self): class YamboExcitonDB(YamboSaveDB): """ Read the excitonic states database from yambo + + Exciton eigenvectors are arranged as eigenvectors[i_exc, i_kvc] + Transitions are unpacked in table[ i_k, i_v, i_c, i_s_c, i_s_v ] (last two are spin indices) """ - def __init__(self,lattice,eigenvalues,l_residual,r_residual,table=None,eigenvectors=None): + def __init__(self,lattice,Qpt,eigenvalues,l_residual,r_residual,car_qpoint=None,q_cutoff=None,table=None,eigenvectors=None): if not isinstance(lattice,YamboLatticeDB): raise ValueError('Invalid type for lattice argument. It must be YamboLatticeDB') - #print(lattice) + + self.Qpt = Qpt self.lattice = lattice self.eigenvalues = eigenvalues self.l_residual = l_residual self.r_residual = r_residual #optional + self.car_qpoint = car_qpoint + self.q_cutoff = q_cutoff self.table = table self.eigenvectors = eigenvectors @classmethod - def from_db_file(cls,lattice,filename='ndb.BS_diago_Q01',folder='.'): + def from_db_file(cls,lattice,filename='ndb.BS_diago_Q1',folder='.'): """ initialize this class from a file """ path_filename = os.path.join(folder,filename) if not os.path.isfile(path_filename): raise FileNotFoundError("File %s not found in YamboExcitonDB"%path_filename) + # Qpoint + Qpt = filename.split("Q",1)[1] + with Dataset(path_filename) as database: if 'BS_left_Residuals' in list(database.variables.keys()): #residuals @@ -84,6 +93,11 @@ def from_db_file(cls,lattice,filename='ndb.BS_diago_Q01',folder='.'): l_residual = rel+iml*I r_residual = rer+imr*I + car_qpoint = None + if 'Q-point' in list(database.variables.keys()): + # Finite momentum + car_qpoint = database.variables['Q-point'][:]/lattice.alat + #energies eig = database.variables['BS_Energies'][:]*ha2ev eigenvalues = eig[:,0]+eig[:,1]*I @@ -99,8 +113,17 @@ def from_db_file(cls,lattice,filename='ndb.BS_diago_Q01',folder='.'): table = table eigenvectors = eigenvectors + + # Check if Coulomb cutoff is present + path_cutoff = os.path.join(path_filename.split('ndb',1)[0],'ndb.cutoff') + q_cutoff = None + if os.path.isfile(path_cutoff): + with Dataset(path_cutoff) as database: + bare_qpg = database.variables['CUT_BARE_QPG'][:] + bare_qpg = bare_qpg[:,:,0]+bare_qpg[:,:,1]*I + q_cutoff = np.abs(bare_qpg[0,int(Qpt)-1]) - return cls(lattice,eigenvalues,l_residual,r_residual,table=table,eigenvectors=eigenvectors) + return cls(lattice,Qpt,eigenvalues,l_residual,r_residual,q_cutoff=q_cutoff,car_qpoint=car_qpoint,table=table,eigenvectors=eigenvectors) @property def unique_vbands(self): @@ -694,10 +717,12 @@ def plot_exciton_2D_ax(self,ax,excitons,f=None,mode='hexagon',limfactor=0.8,**kw ax.imshow(weights_bz_sum,interpolation=interp_method) title = kwargs.pop('title',str(excitons)) + ax.set_title(title) ax.set_aspect('equal') ax.set_xticks([]) ax.set_yticks([]) + ax.add_patch(BZ_hexagon(self.lattice.rlat)) return ax @add_fig_kwargs @@ -1018,8 +1043,7 @@ def get_amplitudes_phases(self,excitons=(0,),repx=list(range(1)),repy=list(range return car_kpoints, amplitudes[kindx], np.angle(phases)[kindx] - def get_chi(self,dipoles=None,dir=0,emin=0,emax=10,estep=0.01,broad=0.1,q0norm=1e-5, - nexcitons='all',spin_degen=2,verbose=0,**kwargs): + def get_chi(self,dipoles=None,dir=0,emin=0,emax=10,estep=0.01,broad=0.1,q0norm=1e-5, nexcitons='all',spin_degen=2,verbose=0,**kwargs): """ Calculate the dielectric response function using excitonic states """ @@ -1078,14 +1102,18 @@ def get_chi(self,dipoles=None,dir=0,emin=0,emax=10,estep=0.01,broad=0.1,q0norm=1 r = EL1[s]*EL2[s] chi += r*G1 + r*G2 - #multiply facto + #dimensional factors + if not self.Qpt=='1': q0norm = 2*np.pi*np.linalg.norm(self.car_qpoint) + if self.q_cutoff is not None: q0norm = self.q_cutoff + d3k_factor = self.lattice.rlat_vol/self.lattice.nkpoints - cofactor = spin_degen/(2*np.pi)**3 * d3k_factor * (4*np.pi) - chi = chi*cofactor/q0norm**2 + cofactor = ha2ev*spin_degen/(2*np.pi)**3 * d3k_factor * (4*np.pi) / q0norm**2 + + chi = 1. + chi*cofactor #We are actually computing the epsilon, not the chi. return w,chi - def plot_chi_ax(self,ax,reim='im',n_brightest=5,**kwargs): + def plot_chi_ax(self,ax,reim='im',n_brightest=-1,**kwargs): """Plot chi on a matplotlib axes""" w,chi = self.get_chi(**kwargs) #cleanup kwargs variables @@ -1097,15 +1125,16 @@ def plot_chi_ax(self,ax,reim='im',n_brightest=5,**kwargs): ax.set_ylabel('$Im(\chi(\omega))$') ax.set_xlabel('Energy (eV)') #plot vertical bar on the brightest excitons - exc_e,exc_i = self.get_sorted() - for i,idx in exc_i[:n_brightest]: - exciton_energy,idx = exc_e[idx] - ax.axvline(exciton_energy,c='k') - ax.text(exciton_energy,0.1,idx,rotation=90) + if n_brightest>-1: + exc_e,exc_i = self.get_sorted() + for i,idx in exc_i[:n_brightest]: + exciton_energy,idx = exc_e[idx] + ax.axvline(exciton_energy,c='k') + ax.text(exciton_energy,0.1,idx,rotation=90) return w,chi @add_fig_kwargs - def plot_chi(self,n_brightest=5,**kwargs): + def plot_chi(self,n_brightest=-1,**kwargs): """Produce a figure with chi""" import matplotlib.pyplot as plt fig = plt.figure() @@ -1121,6 +1150,7 @@ def save_chi(self,filename,**kwargs): def get_string(self,mark="="): lines = []; app = lines.append app( marquee(self.__class__.__name__,mark=mark) ) + app( "BSE solved at Q: %s"%self.Qpt ) app( "number of excitons: %d"%self.nexcitons ) if self.table is not None: app( "number of transitions: %d"%self.ntransitions ) From 48f6246b8d792377b0c8b882d68b91b57e1d410e Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Wed, 30 Mar 2022 20:30:34 +0200 Subject: [PATCH 300/497] Updated README --- README.md | 28 ++++++++++++++++------------ 1 file changed, 16 insertions(+), 12 deletions(-) diff --git a/README.md b/README.md index e6645577..26cce485 100644 --- a/README.md +++ b/README.md @@ -6,12 +6,13 @@ Do pre/post-processing, data analysis and plotting for yambo and quantum espress Yambo official website: http://www.yambo-code.org/ -Yambo Github page: https://github.com/yambo-code/yambo +Yambo Github page [download yambo & yambopy]: https://github.com/yambo-code/yambo + Documentation ------------- -You can read the documentation in: -http://yambopy.readthedocs.org/en/latest/ +You can find explained tutorials and a partial +documentation on the Yambo wiki page: http://www.yambo-code.org/wiki Features -------- @@ -19,14 +20,7 @@ Features - Collect and manipulate the output data for analysis - Automatic submissions of calculations (e.g., convergence workflows) - Plot the results using matplotlib -- Test suite -- Tutorial - -Tests ------- -- Generate input files and compare to reference -- Generate input files, run the calculations using Quantum Espresso and Yambo -- Plot the results using matplotlib +- Tutorials Requirements ------------ @@ -35,18 +29,28 @@ Requirements - scipy: https://www.scipy.org/ - matplotlib: http://matplotlib.org/ - netCDF4: http://unidata.github.io/netcdf4-python/ +- pyyaml: https://pyyaml.org/ - Quantum Espresso (optional): http://www.quantum-espresso.org/ - Abipy (optional): https://abinit.github.io/abipy/ TODO ---- - Enhance modularisation (task-oriented instead of goal-oriented) to support wider developments. +- Full documentation & tutorials +- Test suite +- Keep developing new features Authors ------ -- [Henrique Pereira Coutada Miranda](http://henriquemiranda.github.io/) +Yambopy was started and mostly developed by [Henrique Pereira Coutada Miranda](http://henriquemiranda.github.io/). + +Current developers and maintainers: - [Alejandro Molina Sanchez](http://alexmoratalla.github.io/) - [Fulvio Paleari](http://palful.github.io) + +Collaborators include(d) - Alexandre Morlet +- Davide Romanin +- You if you want to share your scripts! The code is at an ongoing stage of development, help us by sending bug reports, patches and suggestions! From 4ddf4746ac0983fb3df6f47eb4d5d8ccb9dad647 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Wed, 30 Mar 2022 22:33:06 +0200 Subject: [PATCH 301/497] fixing bug in range --- qepy/projwfcxml.py | 38 ++++++++++---------------------------- 1 file changed, 10 insertions(+), 28 deletions(-) diff --git a/qepy/projwfcxml.py b/qepy/projwfcxml.py index f78b56fc..a4e8e114 100644 --- a/qepy/projwfcxml.py +++ b/qepy/projwfcxml.py @@ -202,7 +202,7 @@ def plot_eigen(self, ax, size=20, cmap=None, cmap2=None,color='r', color_2='b',p for ib in range(bandmin,bandmax): eig1, eig2 = self.eigen1[:,ib], self.eigen2[:,ib] cax = ax.scatter(kpoints_dists,eig1,s=w_proj1[:,ib]*size,c=color ,edgecolors='none',alpha=alpha,label=label_1) - cax = ax.scatter(kpoints_dists,eig2,s=w_proj2[:,ib]*size,c=color_2,edgecolors='none',alpha=alpha,label=label_2) + cax2= ax.scatter(kpoints_dists,eig2,s=w_proj2[:,ib]*size,c=color_2,edgecolors='none',alpha=alpha,label=label_2) ax.set_xlim(0, max(kpoints_dists)) return cax @@ -225,25 +225,11 @@ def get_weights(self,selected_orbitals=[],bandmin=0,bandmax=None): # Selection of the bands w_proj1 = zeros([self.nkpoints,self.nbands]) w_proj2 = zeros([self.nkpoints,self.nbands]) - #print(selected_orbitals) - #print(len(selected_orbitals)) - #exit() + for ik in range(self.nkpoints): for ib in range(bandmin,bandmax): - if len(selected_orbitals) == 1: - #print('if') - #print(self.proj1[ik,selected_orbitals,ib]) - w_proj1[ik,ib] = abs(self.proj1[ik,selected_orbitals,ib])**2 - w_proj2[ik,ib] = abs(self.proj2[ik,selected_orbitals,ib])**2 - #exit() - else: - #print(self.proj1[ik,selected_orbitals,ib]) - w_proj1[ik,ib] = sum(abs(self.proj1[ik,selected_orbitals,ib])**2) - w_proj2[ik,ib] = sum(abs(self.proj2[ik,selected_orbitals,ib])**2) - #w_proj1[ik,ib] = sum( list(chain.from_iterable(abs(self.proj1[ik,selected_orbitals,ib])**2))) - #w_proj2[ik,ib] = sum( list(chain.from_iterable(abs(self.proj2[ik,selected_orbitals,ib])**2))) - # print('else') - # print(self.proj1[ik,selected_orbitals,ib]) + w_proj1[ik,ib] = sum(abs(self.proj1[ik,selected_orbitals,ib])**2) + w_proj2[ik,ib] = sum(abs(self.proj2[ik,selected_orbitals,ib])**2) return w_proj1, w_proj2 def get_relative_weight(self,selected_orbitals=[],selected_orbitals_2=[],bandmin=0,bandmax=None): @@ -256,10 +242,8 @@ def get_relative_weight(self,selected_orbitals=[],selected_orbitals_2=[],bandmin w_rel = zeros([self.nkpoints,self.nbands]) for ik in range(self.nkpoints): for ib in range(bandmin,bandmax): - # Function chain is used to flat the list (potential bug if - # we have a list inside another list - a = sum(list(chain.from_iterable(abs(self.proj[ik,selected_orbitals ,ib])**2))) - b = sum(list(chain.from_iterable(abs(self.proj[ik,selected_orbitals_2,ib])**2))) + a = sum(abs(self.proj[ik,selected_orbitals ,ib])**2) + b = sum(abs(self.proj[ik,selected_orbitals_2,ib])**2) w_rel[ik,ib] = a/(a+b) return w_rel @@ -270,13 +254,11 @@ def get_relative_weight(self,selected_orbitals=[],selected_orbitals_2=[],bandmin w_rel2 = zeros([self.nkpoints,self.nbands]) for ik in range(self.nkpoints): for ib in range(bandmin,bandmax): - # Function chain is used to flat the list (potential bug if - # we have a list inside another list - a1 = sum(list(chain.from_iterable(abs(self.proj1[ik,selected_orbitals ,ib])**2))) - b1 = sum(list(chain.from_iterable(abs(self.proj1[ik,selected_orbitals_2,ib])**2))) + a1 = sum(abs(self.proj1[ik,selected_orbitals ,ib])**2) + b1 = sum(abs(self.proj1[ik,selected_orbitals_2,ib])**2) w_rel1[ik,ib] = a1/(a1+b1) - a2 = sum(list(chain.from_iterable(abs(self.proj2[ik,selected_orbitals ,ib])**2))) - b2 = sum(list(chain.from_iterable(abs(self.proj2[ik,selected_orbitals_2,ib])**2))) + a2 = sum(abs(self.proj2[ik,selected_orbitals ,ib])**2) + b2 = sum(abs(self.proj2[ik,selected_orbitals_2,ib])**2) w_rel2[ik,ib] = a2/(a2+b2) return w_rel1, w_rel2 From 8f764ca8b9f061edf8a56e6c4592e331ec320c1b Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Thu, 31 Mar 2022 10:25:51 +0200 Subject: [PATCH 302/497] Preparations to merge in master branch --- tutorial/databases_qepy/tmp_file | 0 tutorial/databases_qepy_tutorial.md | 15 +++++++++++++++ .../{databases => databases_yambopy}/bz_plot.py | 0 .../dipoles_plot.py | 0 .../{databases => databases_yambopy}/elph_plot.py | 0 .../exc_abs_plot.py | 0 .../exc_kspace_plot.py | 0 .../{databases => databases_yambopy}/exc_read.py | 0 ..._tutorial.md => databases_yambopy_tutorial.md} | 4 ++-- 9 files changed, 17 insertions(+), 2 deletions(-) create mode 100644 tutorial/databases_qepy/tmp_file create mode 100644 tutorial/databases_qepy_tutorial.md rename tutorial/{databases => databases_yambopy}/bz_plot.py (100%) rename tutorial/{databases => databases_yambopy}/dipoles_plot.py (100%) rename tutorial/{databases => databases_yambopy}/elph_plot.py (100%) rename tutorial/{databases => databases_yambopy}/exc_abs_plot.py (100%) rename tutorial/{databases => databases_yambopy}/exc_kspace_plot.py (100%) rename tutorial/{databases => databases_yambopy}/exc_read.py (100%) rename tutorial/{databases_tutorial.md => databases_yambopy_tutorial.md} (90%) diff --git a/tutorial/databases_qepy/tmp_file b/tutorial/databases_qepy/tmp_file new file mode 100644 index 00000000..e69de29b diff --git a/tutorial/databases_qepy_tutorial.md b/tutorial/databases_qepy_tutorial.md new file mode 100644 index 00000000..aa99d71f --- /dev/null +++ b/tutorial/databases_qepy_tutorial.md @@ -0,0 +1,15 @@ +Database Tutorial - Qepy +======== + +Here you find a basic postprocessing tutorial for quantum espresso databases. + +Inside the directory there are several scripts showing some of the functionalities of these classes. The examples provided are not exhaustive and you can explore the code in qepy/\* (or write to the yambo forum) to investigate about all the features. + +In particular we treat the following classes: +Scripts and classes DESCRIPTION. + +# Download databases + +INSTRUCTIONS for downloading. + + diff --git a/tutorial/databases/bz_plot.py b/tutorial/databases_yambopy/bz_plot.py similarity index 100% rename from tutorial/databases/bz_plot.py rename to tutorial/databases_yambopy/bz_plot.py diff --git a/tutorial/databases/dipoles_plot.py b/tutorial/databases_yambopy/dipoles_plot.py similarity index 100% rename from tutorial/databases/dipoles_plot.py rename to tutorial/databases_yambopy/dipoles_plot.py diff --git a/tutorial/databases/elph_plot.py b/tutorial/databases_yambopy/elph_plot.py similarity index 100% rename from tutorial/databases/elph_plot.py rename to tutorial/databases_yambopy/elph_plot.py diff --git a/tutorial/databases/exc_abs_plot.py b/tutorial/databases_yambopy/exc_abs_plot.py similarity index 100% rename from tutorial/databases/exc_abs_plot.py rename to tutorial/databases_yambopy/exc_abs_plot.py diff --git a/tutorial/databases/exc_kspace_plot.py b/tutorial/databases_yambopy/exc_kspace_plot.py similarity index 100% rename from tutorial/databases/exc_kspace_plot.py rename to tutorial/databases_yambopy/exc_kspace_plot.py diff --git a/tutorial/databases/exc_read.py b/tutorial/databases_yambopy/exc_read.py similarity index 100% rename from tutorial/databases/exc_read.py rename to tutorial/databases_yambopy/exc_read.py diff --git a/tutorial/databases_tutorial.md b/tutorial/databases_yambopy_tutorial.md similarity index 90% rename from tutorial/databases_tutorial.md rename to tutorial/databases_yambopy_tutorial.md index 75fea7ce..508ac57e 100644 --- a/tutorial/databases_tutorial.md +++ b/tutorial/databases_yambopy_tutorial.md @@ -1,7 +1,7 @@ -Database Tutorial +Database Tutorial - Yambopy ======== -Here you find a basic postprocessing tutorial for quantum espresso and yambo databases. +Here you find a basic postprocessing tutorial for yambo databases. Inside the directory there are several scripts showing some of the functionalities of these classes. The examples provided are not exhaustive and you can explore the code in yambopy/dbs (or write to the yambo forum) to investigate about all the features. From d77bb86f0731acdbc4e57736807019f66c09b688 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Thu, 31 Mar 2022 11:12:27 +0200 Subject: [PATCH 303/497] scripts tuotrial qepy and qp-gw --- .../bn-semiconductor/plot-qe-bands.py | 22 + .../bn-semiconductor/plot-qe-orbitals.py | 45 + .../databases_qepy/bn-semiconductor/qe-pp.py | 34 + tutorial/databases_qepy/gw-bands/plot-qp.py | 70 + .../iron-metal/Fe.rel-pbe-n-nc.UPF | 4316 +++++++++++++++++ .../databases_qepy/iron-metal/flow-iron.py | 99 + .../iron-metal/plot-qe-bands.py | 21 + .../iron-metal/plot-qe-orbitals-colormap.py | 50 + .../iron-metal/plot-qe-orbitals-size.py | 39 + .../iron-metal/plot-qe-orbitals.py | 56 + 10 files changed, 4752 insertions(+) create mode 100644 tutorial/databases_qepy/bn-semiconductor/plot-qe-bands.py create mode 100644 tutorial/databases_qepy/bn-semiconductor/plot-qe-orbitals.py create mode 100644 tutorial/databases_qepy/bn-semiconductor/qe-pp.py create mode 100644 tutorial/databases_qepy/gw-bands/plot-qp.py create mode 100644 tutorial/databases_qepy/iron-metal/Fe.rel-pbe-n-nc.UPF create mode 100644 tutorial/databases_qepy/iron-metal/flow-iron.py create mode 100644 tutorial/databases_qepy/iron-metal/plot-qe-bands.py create mode 100644 tutorial/databases_qepy/iron-metal/plot-qe-orbitals-colormap.py create mode 100644 tutorial/databases_qepy/iron-metal/plot-qe-orbitals-size.py create mode 100644 tutorial/databases_qepy/iron-metal/plot-qe-orbitals.py diff --git a/tutorial/databases_qepy/bn-semiconductor/plot-qe-bands.py b/tutorial/databases_qepy/bn-semiconductor/plot-qe-bands.py new file mode 100644 index 00000000..0abf3952 --- /dev/null +++ b/tutorial/databases_qepy/bn-semiconductor/plot-qe-bands.py @@ -0,0 +1,22 @@ +from __future__ import print_function, division +import sys +import argparse +from qepy import * +from schedulerpy import * +from math import sqrt + +# k-points map +npoints = 50 +path_kpoints = Path([ [[0.0, 0.0, 0.0],'$\Gamma$'], + [[0.5, 0.0, 0.0],'M'], + [[1./3,1./3,0.0],'K'], + [[0.0, 0.0, 0.0],'$\Gamma$']], [int(npoints*2),int(npoints),int(sqrt(5)*npoints)]) + +atom_1 = [range(16)] +atom_2 = [range(16,32)] + +# Class PwXML. QE database reading +xml = PwXML(prefix='bn',path='bands') + +# Class PwXML. QE database reading +xml.plot_eigen(path_kpoints) diff --git a/tutorial/databases_qepy/bn-semiconductor/plot-qe-orbitals.py b/tutorial/databases_qepy/bn-semiconductor/plot-qe-orbitals.py new file mode 100644 index 00000000..1c0bbd2f --- /dev/null +++ b/tutorial/databases_qepy/bn-semiconductor/plot-qe-orbitals.py @@ -0,0 +1,45 @@ +from __future__ import print_function, division +import sys +import argparse +from qepy import * +from schedulerpy import * +from math import sqrt + +# Matplotlib options +import matplotlib.pyplot as plt +fig = plt.figure(figsize=(5,7)) +ax = fig.add_axes( [ 0.12, 0.10, 0.70, 0.80 ]) + +# k-points map +npoints = 50 +path_kpoints = Path([ [[0.0, 0.0, 0.0],'$\Gamma$'], + [[0.5, 0.0, 0.0],'M'], + [[1./3,1./3,0.0],'K'], + [[0.0, 0.0, 0.0],'$\Gamma$']], [int(npoints*2),int(npoints),int(sqrt(5)*npoints)]) + +atom_1 = list(range(16)) +atom_2 = list(range(16,32)) + +# Class Projwfc +# Class to run projwfc.x and create +# atomic_proj.xml (comment if already done) +''' +proj = ProjwfcIn(prefix='bn') +proj.run(folder='bands') +''' + +# Class ProjwfcXML +# Atom-projected band structure +band = ProjwfcXML(prefix='bn',path='bands',qe_version='7.0') +band.plot_eigen(ax,path_kpoints=path_kpoints,cmap='viridis',selected_orbitals=atom_1,selected_orbitals_2=atom_2) + +# Plot colormap +# +import matplotlib as mpl +cmap=plt.get_cmap('viridis') +bx = fig.add_axes( [ 0.88, 0.10, 0.05, 0.80 ]) +norm = mpl.colors.Normalize(vmin=0.,vmax=1.) +cb1 = mpl.colorbar.ColorbarBase(bx, cmap=cmap, norm=norm,orientation='vertical',ticks=[0,1]) +cb1.set_ticklabels(['B', 'N']) + +plt.show() diff --git a/tutorial/databases_qepy/bn-semiconductor/qe-pp.py b/tutorial/databases_qepy/bn-semiconductor/qe-pp.py new file mode 100644 index 00000000..0b8975f0 --- /dev/null +++ b/tutorial/databases_qepy/bn-semiconductor/qe-pp.py @@ -0,0 +1,34 @@ +from __future__ import print_function, division +import sys +import argparse +from qepy import * +from schedulerpy import * +from math import sqrt + +# k-points map +npoints = 50 +path_kpoints = Path([ [[0.0, 0.0, 0.0],'$\Gamma$'], + [[0.5, 0.0, 0.0],'M'], + [[1./3,1./3,0.0],'K'], + [[0.0, 0.0, 0.0],'$\Gamma$']], [int(npoints*2),int(npoints),int(sqrt(5)*npoints)]) + +atom_1 = [range(16)] +atom_2 = [range(16,32)] + +# Xml database reading +xml = PwXML(prefix='bn',path='bands') +xml.plot_eigen(path_kpoints) + +#proj = ProjwfcIn(prefix='pw') #,folder='bands/t0') +#proj.run(folder='bands/t0') + +# Atom-projected band structure + +#import matplotlib.pyplot as plt +#fig = plt.figure(figsize=(5,7)) +#ax = fig.add_axes( [ 0.10, 0.10, 0.70, 0.80 ]) + +#band = ProjwfcXML(prefix='pw',path='bands/t0',qe_version='6.7') +#band.plot_eigen(ax,path_kpoints=path_kpoints,selected_orbitals=atom_1,selected_orbitals_2=atom_2) +#plt.show() + diff --git a/tutorial/databases_qepy/gw-bands/plot-qp.py b/tutorial/databases_qepy/gw-bands/plot-qp.py new file mode 100644 index 00000000..40376499 --- /dev/null +++ b/tutorial/databases_qepy/gw-bands/plot-qp.py @@ -0,0 +1,70 @@ +# +# Author: Alejandro Molina-Sanchez +# +# Example of YamboQPDB Class +# +from qepy import * +from yambopy import * +import matplotlib.pyplot as plt + + +# Define path in reduced coordinates using Class Path +npoints = 10 +path = Path([ [[ 0.0, 0.0, 0.0],'$\Gamma$'], + [[ 0.5, 0.0, 0.0],'M'], + [[1./3.,1./3., 0.0],'K'], + [[ 0.0, 0.0, 0.0],'$\Gamma$']], [int(npoints*2),int(npoints),int(sqrt(5)*npoints)] ) + +# Read Lattice information from SAVE +lat = YamboSaveDB.from_db_file(folder='SAVE',filename='ns.db1') +# Read QP database +ydb = YamboQPDB.from_db(filename='ndb.QP',folder='qp-gw') + + +# 1. Find scissor operator for valence and conduction bands + +fig = plt.figure(figsize=(6,4)) +ax = fig.add_axes( [ 0.20, 0.20, 0.70, 0.70 ]) +ax.set_xlabel('$E_{KS}$') +ax.set_ylabel('$E_{GW}$') + +n_top_vb = 4 +ydb.plot_scissor_ax(ax,n_top_vb) + +plt.show() + +# 2. Plot of KS and QP eigenvalues NOT interpolated along the path +n_top_vb = 3 +ks_bs_0, qp_bs_0 = ydb.get_bs_path(lat,path) + +fig = plt.figure(figsize=(4,5)) +ax = fig.add_axes( [ 0.20, 0.20, 0.70, 0.70 ]) + +ks_bs_0.plot_ax(ax,legend=True,color_bands='r',label='KS') +qp_bs_0.plot_ax(ax,legend=True,color_bands='b',label='QP-GW') + +plt.show() + +# 3. Interpolation of KS and QP eigenvalues + +ks_bs, qp_bs = ydb.interpolate(lat,path,what='QP+KS',lpratio=20) + +fig = plt.figure(figsize=(4,5)) +ax = fig.add_axes( [ 0.20, 0.20, 0.70, 0.70 ]) + +ks_bs.plot_ax(ax,legend=True,color_bands='r',label='KS') +qp_bs.plot_ax(ax,legend=True,color_bands='b',label='QP-GW') + +plt.show() + +# 4. Comparison of not-interpolaed and interpolated eigenvalues + +fig = plt.figure(figsize=(4,5)) +ax = fig.add_axes( [ 0.20, 0.20, 0.70, 0.70 ]) + +ks_bs_0.plot_ax(ax,legend=True,color_bands='r',label='KS') +qp_bs_0.plot_ax(ax,legend=True,color_bands='b',label='QP-GW') +ks_bs.plot_ax(ax,legend=True,color_bands='g',label='KS') +qp_bs.plot_ax(ax,legend=True,color_bands='k',label='QP-GW') + +plt.show() diff --git a/tutorial/databases_qepy/iron-metal/Fe.rel-pbe-n-nc.UPF b/tutorial/databases_qepy/iron-metal/Fe.rel-pbe-n-nc.UPF new file mode 100644 index 00000000..69731ef9 --- /dev/null +++ b/tutorial/databases_qepy/iron-metal/Fe.rel-pbe-n-nc.UPF @@ -0,0 +1,4316 @@ + + + Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 10042M + Author: TM + Generation date: 22Mar2013 + Pseudopotential type: NC + Element: Fe + Functional: PBE + + Suggested minimum cutoff for wavefunctions: 0. Ry + Suggested minimum cutoff for charge density: 0. Ry + The Pseudo was generated with a Fully-Relativistic Calculation + L component and cutoff radius for Local Potential: 0 2.2000 + Pseudopotential contains additional information for spin-orbit calculations. + + Valence configuration: + nl pn l occ Rcut Rcut US E pseu + 4P 2 1 0.00 2.400 2.400 -0.099505 + 4P 2 1 0.00 2.400 2.400 -0.096322 + 3D 3 2 4.00 2.200 2.200 -0.556123 + 3D 3 2 2.00 2.200 2.200 -0.544966 + 4S 1 0 2.00 2.650 2.650 -0.388695 + Generation configuration: + 4P 2 1 0.00 2.400 2.400 -0.099507 + 4P 2 1 0.00 2.400 2.400 -0.096322 + 3D 3 2 4.00 2.200 2.200 -0.556123 + 3D 3 2 2.00 2.200 2.200 -0.544965 + 4S 1 0 2.00 2.200 2.200 -0.388694 + + Pseudization used: troullier-martins + + &input + title='Fe', + zed=26., + rel=2, + config='[Ar] 4s2.0 3d6. 4p0', + iswitch=3, + dft='PBE' + / + &inputp + pseudotype=2, + file_pseudopw='Fe.rel-pbe-n-nc.UPF', + author='TM', + lloc=0, + nlcc=.true., + tm=.true. + / +3 +4P 2 1 0.00 0.00 2.40 2.40 0.0 +3D 3 2 6.00 0.00 2.20 2.20 0.0 +4S 1 0 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1.803963678352370E-049 4.151769389809392E-050 9.378771619432343E-051 + 2.079046497016940E-051 4.521524272472576E-052 9.645029846084442E-053 + + + + + + + + + + + + + diff --git a/tutorial/databases_qepy/iron-metal/flow-iron.py b/tutorial/databases_qepy/iron-metal/flow-iron.py new file mode 100644 index 00000000..5cfd4a4c --- /dev/null +++ b/tutorial/databases_qepy/iron-metal/flow-iron.py @@ -0,0 +1,99 @@ +from numpy import sqrt,pi, array +import argparse +import os +import shutil +from qepy.lattice import Path +from qepy.matdyn import Matdyn +from yambopy.io.factories import PwNscfTasks, PwBandsTasks, PwRelaxTasks +from yambopy.flow import YambopyFlow, PwTask, E2yTask, YamboTask +from schedulerpy import Scheduler +from yambopy import yambopyenv + +#sch = Scheduler.factory(scheduler="slurm",ntasks=8,walltime="10:00:00") +sch = Scheduler.factory(scheduler="bash") +#sch.add_module("qe/6.1") + +pseudo_dir = '.' + +from_bohr_to_ang = 0.529177249 + +kpoints, nscf_kpoints = [8,8,8], [4,4,4] +shiftk = [1,1,1] +nscf_bands, path_bands = 10, 10 +ecut = 45 + +npoints = 50 +path_kpoints = Path([ [[0.0, 0.0, 0.0 ],'G'], + [[0.0, 0.0, 1.0 ],'H'], + [[1./2,0.0,1./2.],'N'], + [[0.0, 0.0, 0.0 ],'G'], + [[1./2, 1./2, 1./2 ],'P'], + [[1./2,0.0,1./2. ],'N']], [npoints,npoints,npoints,npoints,npoints]) + +lattice = dict(ibrav=3,celldm1=5.42) + +atypes = dict(Fe=[55.845 ,"Fe.rel-pbe-n-nc.UPF"]) + +atoms = [['Fe' , [ 0.0000000000 , 0.0000000000 , 0.0 ]]] + +occ = dict(occupations='smearing', degauss=0.05) +elec = dict(mixing_mode='local-TF',mixing_beta=0.3) +ion = dict(ion_dynamics='damp') +ce = dict(cell_dynamics='sd') + +material = dict(lattice=lattice,atypes=atypes,atoms=atoms,occupations=occ,electrons=elec,ions=ion,cell=ce) + +# Relax Class +qe_atoms_task, qe_cell_task, qe_scf_task = PwRelaxTasks(material,kpoints,ecut,scf_conv_thr=1.e-8,cell_dofree='all',starting_magnetization=[2],spin="polarized",pseudo_dir=pseudo_dir) + +# Bands Class +qe_bands_scf, qe_bands_bands = PwBandsTasks(material,kpoints,ecut,path_bands,path_kpoints,scf_conv_thr=1.e-8,starting_magnetization=[2],spin="polarized",pseudo_dir=pseudo_dir) +qe_bands_scf.pwinput.set_kpoints(kpoints,shiftk) + +# Nscf Class +qe_nscf_scf, qe_nscf_nscf, p2y_task = PwNscfTasks(material,kpoints,ecut,nscf_bands,nscf_kpoints,scf_conv_thr=1.e-8,starting_magnetization=[2],spin="polarized",pseudo_dir=pseudo_dir) + +def relax(): + # Scheduler + qe_atoms_task.scheduler_setup(sch) + qe_cell_task.scheduler_setup(sch) + qe_scf_task.scheduler_setup(sch) + + relax_flow = YambopyFlow.from_tasks('relax',[qe_atoms_task,qe_cell_task,qe_scf_task]) + relax_flow.create(agressive=True) + relax_flow.run() + +def bands(): + + # Scheduler + qe_bands_scf.scheduler_setup(sch) + qe_bands_bands.scheduler_setup(sch) + + bands_flow = YambopyFlow.from_tasks('bands',[qe_bands_scf,qe_bands_bands]) + bands_flow.create(agressive=True) + bands_flow.run() + +def nscf(): + + # Scheduler + qe_nscf_scf.scheduler_setup(sch) + qe_nscf_nscf.scheduler_setup(sch) + p2y_task.scheduler_setup(sch) + + nscf_flow = YambopyFlow.from_tasks('nscf3',[qe_nscf_scf,qe_nscf_nscf,p2y_task]) + nscf_flow.create(agressive=True) + nscf_flow.run() + +if __name__ == "__main__": + parser = argparse.ArgumentParser(description='Choose Yambopy Task.') + parser.add_argument('-r' ,'--relax', action="store_true", help='Structural relaxation Task') + parser.add_argument('-b' ,'--bands', action="store_true", help='Scf and Bands calculation Task') + parser.add_argument('-n' ,'--nscf', action="store_true", help='Scf, Nscf and p2y calculation Task') + args = parser.parse_args() + +if args.relax: + relax() +if args.bands: + bands() +if args.nscf: + nscf() diff --git a/tutorial/databases_qepy/iron-metal/plot-qe-bands.py b/tutorial/databases_qepy/iron-metal/plot-qe-bands.py new file mode 100644 index 00000000..4066df9e --- /dev/null +++ b/tutorial/databases_qepy/iron-metal/plot-qe-bands.py @@ -0,0 +1,21 @@ +from __future__ import print_function, division +import sys +import argparse +from qepy import * +from schedulerpy import * +from math import sqrt + +# k-points map +npoints = 50 +path_kpoints = Path([ [[0.0, 0.0, 0.0 ],'G'], + [[0.0, 0.0, 1.0 ],'H'], + [[1./2,0.0,1./2.],'N'], + [[0.0, 0.0, 0.0 ],'G'], + [[1./2, 1./2, 1./2 ],'P'], + [[1./2,0.0,1./2. ],'N']], [npoints,npoints,npoints,npoints,npoints]) + +# Class PwXML. QE database reading +xml = PwXML(prefix='pw',path='bands/t0') + +# Class PwXML. QE database reading +xml.plot_eigen(path_kpoints) diff --git a/tutorial/databases_qepy/iron-metal/plot-qe-orbitals-colormap.py b/tutorial/databases_qepy/iron-metal/plot-qe-orbitals-colormap.py new file mode 100644 index 00000000..0c404105 --- /dev/null +++ b/tutorial/databases_qepy/iron-metal/plot-qe-orbitals-colormap.py @@ -0,0 +1,50 @@ +from __future__ import print_function, division +import sys +import argparse +from qepy import * +from schedulerpy import * +from math import sqrt + +# Matplotlib options +import matplotlib.pyplot as plt +fig = plt.figure(figsize=(5,7)) +ax = fig.add_axes( [ 0.12, 0.10, 0.70, 0.80 ]) + +# k-points map +npoints = 50 +path_kpoints = Path([ [[0.0, 0.0, 0.0 ],'G'], + [[0.0, 0.0, 1.0 ],'H'], + [[1./2,0.0,1./2.],'N'], + [[0.0, 0.0, 0.0 ],'G'], + [[1./2, 1./2, 1./2 ],'P'], + [[1./2,0.0,1./2. ],'N']], [npoints,npoints,npoints,npoints,npoints]) + +atom_s = [8] +atom_p = [0,1,2] +atom_d = [3,4,5,6,7] + +# Class Projwfc +# Class to run projwfc.x and create +# atomic_proj.xml (comment if already done) +#proj = ProjwfcIn(prefix='pw') +#proj.run(folder='bands/t0') + +# Class ProjwfcXML +# Atom-projected band structure. Colormap +band = ProjwfcXML(prefix='pw',path='bands/t0',qe_version='7.0') +band.plot_eigen(ax,path_kpoints=path_kpoints,cmap='viridis',cmap2='rainbow',selected_orbitals=atom_p,selected_orbitals_2=atom_d) + +# Plot colormap +# +import matplotlib as mpl +cmap =plt.get_cmap('viridis') +cmap2=plt.get_cmap('rainbow') +bx = fig.add_axes( [ 0.84, 0.10, 0.03, 0.80 ]) +cx = fig.add_axes( [ 0.93, 0.10, 0.03, 0.80 ]) +norm = mpl.colors.Normalize(vmin=0.,vmax=1.) +cb1 = mpl.colorbar.ColorbarBase(bx, cmap=cmap, norm=norm,orientation='vertical',ticks=[0,1]) +cb1.set_ticklabels(['d', 'p']) +cb2 = mpl.colorbar.ColorbarBase(cx, cmap=cmap2, norm=norm,orientation='vertical',ticks=[0,1]) +cb2.set_ticklabels(['d', 'p']) + +plt.show() diff --git a/tutorial/databases_qepy/iron-metal/plot-qe-orbitals-size.py b/tutorial/databases_qepy/iron-metal/plot-qe-orbitals-size.py new file mode 100644 index 00000000..b131d818 --- /dev/null +++ b/tutorial/databases_qepy/iron-metal/plot-qe-orbitals-size.py @@ -0,0 +1,39 @@ +from __future__ import print_function, division +import sys +import argparse +from qepy import * +from schedulerpy import * +from math import sqrt + +# Matplotlib options +import matplotlib.pyplot as plt +fig = plt.figure(figsize=(5,7)) +ax = fig.add_axes( [ 0.12, 0.10, 0.70, 0.80 ]) + +# k-points map +npoints = 50 +path_kpoints = Path([ [[0.0, 0.0, 0.0 ],'G'], + [[0.0, 0.0, 1.0 ],'H'], + [[1./2,0.0,1./2.],'N'], + [[0.0, 0.0, 0.0 ],'G'], + [[1./2, 1./2, 1./2 ],'P'], + [[1./2,0.0,1./2. ],'N']], [npoints,npoints,npoints,npoints,npoints]) + +atom_s = [8] +atom_p = [0,1,2] +atom_d = [3,4,5,6,7] + +# Class Projwfc +# Class to run projwfc.x and create +# atomic_proj.xml (comment if already done) +#proj = ProjwfcIn(prefix='pw') +#proj.run(folder='bands/t0') + +# Class ProjwfcXML +# Atom-projected band structure. Size +band = ProjwfcXML(prefix='pw',path='bands/t0',qe_version='7.0') +band.plot_eigen(ax,path_kpoints=path_kpoints,selected_orbitals=atom_s,color='red',color_2='blue') +band.plot_eigen(ax,path_kpoints=path_kpoints,selected_orbitals=atom_p,color='green',color_2='orange') +band.plot_eigen(ax,path_kpoints=path_kpoints,selected_orbitals=atom_d,color='pink',color_2='black') + +plt.show() diff --git a/tutorial/databases_qepy/iron-metal/plot-qe-orbitals.py b/tutorial/databases_qepy/iron-metal/plot-qe-orbitals.py new file mode 100644 index 00000000..da0b2021 --- /dev/null +++ b/tutorial/databases_qepy/iron-metal/plot-qe-orbitals.py @@ -0,0 +1,56 @@ +from __future__ import print_function, division +import sys +import argparse +from qepy import * +from schedulerpy import * +from math import sqrt + +# Matplotlib options +import matplotlib.pyplot as plt +fig = plt.figure(figsize=(5,7)) +ax = fig.add_axes( [ 0.12, 0.10, 0.70, 0.80 ]) + +# k-points map +npoints = 50 +path_kpoints = Path([ [[0.0, 0.0, 0.0 ],'G'], + [[0.0, 0.0, 1.0 ],'H'], + [[1./2,0.0,1./2.],'N'], + [[0.0, 0.0, 0.0 ],'G'], + [[1./2, 1./2, 1./2 ],'P'], + [[1./2,0.0,1./2. ],'N']], [npoints,npoints,npoints,npoints,npoints]) + +atom_s = [8] +atom_p = [0,1,2] +atom_d = [3,4,5,6,7] + +# Class Projwfc +# Class to run projwfc.x and create +# atomic_proj.xml (comment if already done) +#proj = ProjwfcIn(prefix='pw') +#proj.run(folder='bands/t0') + +# Class ProjwfcXML +# Atom-projected band structure. Size +#band = ProjwfcXML(prefix='pw',path='bands/t0',qe_version='7.0') +#band.plot_eigen(ax,path_kpoints=path_kpoints,selected_orbitals=atom_s,color='red',color_2='blue') +#band.plot_eigen(ax,path_kpoints=path_kpoints,selected_orbitals=atom_p,color='green',color_2='orange') +#band.plot_eigen(ax,path_kpoints=path_kpoints,selected_orbitals=atom_d,color='pink',color_2='black') + +# Atom-projected band structure. Colormap +band = ProjwfcXML(prefix='pw',path='bands/t0',qe_version='7.0') +band.plot_eigen(ax,path_kpoints=path_kpoints,cmap='viridis',cmap2='rainbow',selected_orbitals=atom_p,selected_orbitals_2=atom_d) + +# Plot colormap +# +import matplotlib as mpl +cmap =plt.get_cmap('viridis') +cmap2=plt.get_cmap('rainbow') +bx = fig.add_axes( [ 0.84, 0.10, 0.03, 0.80 ]) +cx = fig.add_axes( [ 0.93, 0.10, 0.03, 0.80 ]) +norm = mpl.colors.Normalize(vmin=0.,vmax=1.) +cb1 = mpl.colorbar.ColorbarBase(bx, cmap=cmap, norm=norm,orientation='vertical',ticks=[0,1]) +cb1.set_ticklabels(['d', 'p']) +cb2 = mpl.colorbar.ColorbarBase(cx, cmap=cmap2, norm=norm,orientation='vertical',ticks=[0,1]) +cb2.set_ticklabels(['d', 'p']) + +plt.show() From 5466ef98a51cb8839db127b66b5d7db8d43e6bfc Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Thu, 31 Mar 2022 11:31:28 +0200 Subject: [PATCH 304/497] Removed outdated files --- yambopy/dbs/OLD_elphondb.py | 225 ---------------------------- yambopy/dbs/OLD_rtdb.py | 282 ------------------------------------ 2 files changed, 507 deletions(-) delete mode 100644 yambopy/dbs/OLD_elphondb.py delete mode 100644 yambopy/dbs/OLD_rtdb.py diff --git a/yambopy/dbs/OLD_elphondb.py b/yambopy/dbs/OLD_elphondb.py deleted file mode 100644 index 1d6ba021..00000000 --- a/yambopy/dbs/OLD_elphondb.py +++ /dev/null @@ -1,225 +0,0 @@ -# Copyright (c) 2018, Henrique Miranda -# All rights reserved. -# -# This file is part of the yambopy project -# -from yambopy import * -from netCDF4 import Dataset -from math import sqrt -import numpy as np -from cmath import exp -from yambopy.units import ha2ev, ev2cm1, I - -class YamboElectronPhononDB(): - """ - Python class to read the electron-phonon matrix elements from yambo - """ - def __init__(self,lattice,filename='ndb.elph_gkkp',folder_gkkp='SAVE',save='SAVE',only_freqs=False): - self.lattice = lattice - - self.save = save - self.filename = "%s/%s"%(folder_gkkp,filename) - self.ph_eigenvalues = None - - self.car_kpoints = lattice.car_kpoints - self.red_kpoints = lattice.red_kpoints - self.rlat = lattice.rlat - #read dimensions of electron phonon parameters - try: - database = Dataset(self.filename) - except: - raise FileNotFoundError("error opening %s in YamboElectronPhononDB"%self.filename) - - self.qpoints = database.variables['PH_Q'][:].T - self.car_qpoints = np.array([ q/self.lattice.alat for q in self.qpoints ]) - - self.nmodes, self.nqpoints, self.nkpoints, self.nbands = database.variables['PARS'][:4].astype(int) - self.natoms = self.nmodes/3 - database.close() - - # I wouldn't open any DB GKKP file in the initizialiaction - #self.readDB_n_np(ib1=2,ib2=3,ik1=3) - #self.readDB() - - def get_elphon(self,dir=0): - if self.gkkp is None: - self.get_elphon_databases() - - kpts, nks, nss = self.expand_kpts() - gkkp = self.gkkp - - return gkkp, kpts - - def readDB(self,only_freqs=False): - """ - Load all the gkkp databases to memory - """ - - self.ph_eigenvalues = np.zeros([self.nqpoints,self.nmodes]) - self.ph_eigenvectors = np.zeros([self.nqpoints,self.nmodes,self.nmodes/3,3],dtype=np.complex64) - if not only_freqs: - self.gkkp = np.zeros([self.nqpoints,self.nkpoints,self.nmodes,self.nbands,self.nbands],dtype=np.complex64) - - for nq in range(self.nqpoints): - filename = '%s_fragment_%d'%(self.filename,nq+1) - - database = Dataset(filename) - - self.ph_eigenvalues[nq] = np.sqrt(database.variables['PH_FREQS%d'%(nq+1)][:]) - - p_re = database.variables['POLARIZATION_VECTORS_REAL'][:].T - p_im = database.variables['POLARIZATION_VECTORS_IMAG'][:].T - self.ph_eigenvectors[nq] = p_re + p_im*I - - if not only_freqs: - gkkp = database.variables['ELPH_GKKP_Q%d'%(nq+1)][:] - self.gkkp[nq] = (gkkp[:,0,:,:] + I*gkkp[:,1,:,:]).reshape([self.nkpoints,self.nmodes,self.nbands,self.nbands]) - - database.close() - - if not only_freqs: - return self.gkkp - - def readDB_n_np(self,ib1=1,ib2=1,ik1=1): - # Read gkkps for a given n,n' and k - # The structure of the gkkps in Yambo is - # GKKP(q)[k,complex,nmodes,nbands*nbands] - - iband = (ib1-1)*self.nbands + (ib2-1) - if iband < 0: raise ValueError("error in iband. ib1 and ib2 cannot be zero") - - self.gkkp_n_np_kn = np.zeros([self.nqpoints,self.nmodes],dtype=np.complex64) - - print('The transition from band n = %d to band n\'= %d has yambo index %d' % (ib1, ib2, iband) ) - - for nq in range(self.nqpoints): - filename = '%s_fragment_%d'%(self.filename,nq+1) - - database = Dataset(filename) - - #self.ph_eigenvalues[nq] = np.sqrt(database.variables['PH_FREQS%d'%(nq+1)][:]) - - #p_re = database.variables['POLARIZATION_VECTORS_REAL'][:].T - #p_im = database.variables['POLARIZATION_VECTORS_IMAG'][:].T - #self.ph_eigenvectors[nq] = p_re + p_im*I - - #if not only_freqs: - self.gkkp_n_np_kn[nq] = database.variables['ELPH_GKKP_Q%d'%(nq+1)][ik1-1,0,:,iband] + I* database.variables['ELPH_GKKP_Q%d'%(nq+1)][ik1-1,1,:,iband] - #self.gkkp_n_np_kn[nq] = (gkkp[:,0,:,:] + I*gkkp[:,1,:,:]).reshape([self.nkpoints,self.nmodes,self.nbands,self.nbands]) - - database.close() - - return self.gkkp_n_np_kn - - def plot_map(self,fig,ib1=1,ib2=1,ik1=1,all_phonons=True,cmap='viridis',size=60,lim=0.15): - """ - Alejandro Molina-Sanchez - Plot the gkkp in a scatter plot (1st version developed by A. Molina-Sanchez) - Options: - cmap : colormap. Default viridis - log_scale : Logarithmic scale for the intensity (True or False) Do we put that? - set_maximum : All plots are normalized - Further development: Option for the colorbar - - """ - import matplotlib.pyplot as plt - import matplotlib.colors as colors - #size=20,marker='H',set_origin=0.0,lim=0.2,cmap='viridis',log_scale=False,set_maximum=1.0 - - # GKKP(k+q)[n,n',k] - data=self.readDB_n_np(ib1,ib2,ik1) - - - color_map = plt.get_cmap(cmap) - - kx_aux, ky_aux = self.car_qpoints[:,0], self.car_qpoints[:,1] - - kx = concatenate([kx_aux,kx_aux+self.rlat[0,0],kx_aux-self.rlat[0,0],kx_aux+self.rlat[1,0],kx_aux-self.rlat[1,0],kx_aux+self.rlat[0,0]-self.rlat[1,0],kx_aux-self.rlat[0,0]+self.rlat[1,0]]) - ky = concatenate([ky_aux,ky_aux+self.rlat[0,1],ky_aux-self.rlat[0,1],ky_aux+self.rlat[1,1],ky_aux-self.rlat[1,1],ky_aux+self.rlat[0,1]-self.rlat[1,1],ky_aux-self.rlat[0,1]+self.rlat[1,1]]) - - """ - all_phonons options - True: Sum over all phonon modes - False: Plot all gkkp from each phonon mode - """ - if all_phonons: - gkkp_aux = zeros([self.nqpoints]) - ax = fig.add_subplot(111) - ax.set_aspect('equal') - ax.axes.get_xaxis().set_visible(False) - ax.axes.get_yaxis().set_visible(False) - ax.set_xlim(-lim,lim) - ax.set_ylim(-lim,lim) - for ip in range(self.nmodes): - gkkp_aux += abs(data[:,ip]) - max_gkkp = max(gkkp_aux) - gkkp = concatenate(7*[gkkp_aux/max_gkkp]) - ax.scatter( kx,ky,s=size,marker='H',c=gkkp,cmap=color_map) - else: - for ip in range(self.nmodes): - square_size = 0.25 - x = 0.05 + (square_size+0.05)*(ip-ip/3*3) - y = 0.75 - (square_size+0.05)*(ip/3) - ax = fig.add_axes( [ x, y, square_size, square_size ]) - ax.set_aspect('equal') - ax.axes.get_xaxis().set_visible(False) - ax.axes.get_yaxis().set_visible(False) - ax.set_xlim(-lim,lim) - ax.set_ylim(-lim,lim) - ax.set_facecolor(color_map(0.0)) - - gkkp_aux = abs(data[:,ip]) - max_gkkp = max(gkkp_aux) - gkkp = concatenate(7*[gkkp_aux/max_gkkp]) - ax.scatter( kx,ky,s=size,marker='H',c=gkkp,cmap=color_map) - - def plot_modulus(self,ib1=1,ib2=1,ik1=1,all_phonons=True): - # GKKP(k+q)[n,n',k] - data=self.readDB_n_np(ib1,ib2,ik1) - - q_modulus = zeros(self.nqpoints) - - # Modulus of q-point - for iq in range(self.nqpoints): - q_modulus[iq] = sqrt(np.dot(self.car_qpoints[iq],self.car_qpoints[iq])) - - """ - all_phonons options - True: Sum over all phonon modes - False: Plot all gkkp from each phonon mode - """ - if all_phonons: - gkkp = zeros([self.nqpoints]) - gkkp_aux = zeros([self.nqpoints]) - for ip in range(self.nmodes): - gkkp_aux[:] += abs(data[:,ip]) - gkkp[:] = gkkp_aux[:]#/max(gkkp_aux) - else: - gkkp = zeros([self.nqpoints,self.nmodes]) - for ip in range(self.nmodes): - gkkp[:,ip] = abs(data[:,ip]) - # q_modulus : array dimension: nqpoints - # gkkp : matrix dimension: (nqpoints x nphonons) or (nqpoints) - - return q_modulus,gkkp - - def __str__(self): - if self.ph_eigenvalues is None: - self.get_elphon_databases() - s = 'nqpoints: %d\n'%self.nqpoints - s+= 'nkpoints: %d\n'%self.nkpoints - s+= 'nmodes: %d\n'%self.nmodes - s+= 'natoms: %d\n'%self.natoms - s+= 'nbands: %d\n'%self.nbands - for nq in range(self.nqpoints): - s+= 'nqpoint %d\n'%nq - for n,mode in enumerate(self.ph_eigenvectors[nq]): - s+= 'mode %d freq: %lf cm-1\n'%(n,self.ph_eigenvalues[nq][n]*ha2ev*ev2cm1) - for a in range(self.natoms): - s += ("%12.8lf "*3+'\n')%tuple(mode[a].real) - return s - -if __name__ == '__main__': - elph = ElectronPhononDB() - print(elph) - elph.get_databases() diff --git a/yambopy/dbs/OLD_rtdb.py b/yambopy/dbs/OLD_rtdb.py deleted file mode 100644 index 8c94b6d5..00000000 --- a/yambopy/dbs/OLD_rtdb.py +++ /dev/null @@ -1,282 +0,0 @@ -# Copyright (c) 2018, Henrique Miranda -# All rights reserved. -# -# This file is part of the yambopy project -# -from yambopy import * -from yambopy.plot import * -import os - -ha2ev = 27.211396132 - -def isbetween(a,b,c): - """ - Check if cartesian point c is between point a and b - """ - return np.isclose(np.linalg.norm(a-c)+np.linalg.norm(b-c)-np.linalg.norm(a-b),0,rtol=1e-05, atol=1e-06) - -class YamboRTDB(object): - """ - Open the RT databases and store it in a RTDB class - """ - def __init__(self,folder='.',calc='.',save=None,referencedb='ndb.RT_reference_components',carriersdb='ndb.RT_carriers'): - # Find path with RT data - # Yambopy's realtime scripts folder-structure - if os.path.exists('%s/%s/pulse/%s'%(folder,calc,referencedb)): - self.path = '%s/%s/pulse'%(folder,calc) - # Custom path - elif os.path.exists('%s/%s/%s'%(folder,calc,referencedb)): - self.path = '%s/%s'%(folder,calc) - else: - raise ValueError('Cannot find file %s in %s/%s'%(referencedb,folder,calc)) - - # Set save path - if save==None: - if os.path.exists('%s/SAVE'%folder): - self.save = '%s/SAVE'%folder - else: - raise ValueError('Cannot find SAVE in folder %s'%folder) - else: - if os.path.exists(save): - self.save = save - else: - raise ValueError('Cannot find SAVE in folder %s'%save) - - self.referencedb = referencedb - self.carriersdb = carriersdb - - #read save for symmetries - try: - filename = '%s/ns.db1'%self.save - database = Dataset(filename) - except: - raise ValueError( "Error reading %s database"%filename ) - self.alat = database.variables['LATTICE_PARAMETER'][:].T - self.lat = database.variables['LATTICE_VECTORS'][:].T - self.sym_car = database.variables['SYMMETRY'][:] - dimensions = database.variables['DIMENSIONS'][:] - self.time_rev = dimensions[9] - database.close() - - #read reference database - database = Dataset("%s/%s"%(self.path,referencedb)) - self.nband_min, self.nband_max, self.nkpoints = database.variables['RT_vars'][:].astype(int) - self.nbands = self.nband_max - self.nband_min + 1 - database.close() - - #get energies of bands - database = Dataset("%s/%s"%(self.path,carriersdb)) - self.eigenvalues = database.variables['RT_carriers_E_bare'][:].reshape([self.nkpoints,self.nbands])*ha2ev - - #get kpoints coordinates - self.kpts_iku = database.variables['RT_kpt'][:].T#.reshape([self.nkpoints,3]) - - database.close() - - #get a list of symmetries with time reversal - nsym = len(self.sym_car) - - #caclulate the reciprocal lattice - self.rlat = rec_lat(self.lat) - self.nsym = len(self.sym_car) - - #convert form internal yambo units to cartesian lattice units - self.kpts_car = np.array([ k/self.alat for k in self.kpts_iku ]) - #convert cartesian transformations to reduced transformations - inv = np.linalg.inv - self.sym_rlu = np.zeros([self.nsym,3,3]) - for n,s in enumerate(self.sym_car): - a = np.dot(s.T,inv(self.rlat)) - self.sym_rlu[n] = np.dot(inv(self.lat.T),a) - - #convert cartesian transformations to reciprocal transformations - self.sym_rec = np.zeros([self.nsym,3,3]) - for n,s in enumerate(self.sym_car): - self.sym_rec[n] = inv(s).T - - #read the databases - self.readDB() - - #integrate the occupations - self.integrate() - - #status - self.expanded = False - - def readDB(self): - """ - """ - - #get how many rt databases exist - files = [ filename for filename in os.listdir(self.path) if 'ndb.RT_carriers_Time' in filename] - print("Number of RT carrier files:", len(files)) - - # sorting - units = {'as':1e-18,'fs':1e-15,'ps':1e-12} - s = [] - for filename in files: - for unit in list(units.keys()): - if unit in filename: - factor = units[unit] - s.append((float(re.findall("\d+\.\d+", filename)[0])*factor,filename)) - ordered_files=sorted(s) - self.ntimes = len(ordered_files) - - #read all of them - self.RT_carriers_delta_f = np.zeros([self.ntimes,self.nkpoints,self.nbands]) - #self.RT_carriers_dE_Self_Energy = np.zeros([self.ntimes,self.nbands,self.nkpoints]) - #self.RT_carriers_dE_V_xc = np.zeros([self.ntimes,self.nbands,self.nkpoints]) - self.times = [ time for time,filename in ordered_files] - - for n,(time,filename) in enumerate(ordered_files): - - #open database for each k-point - database = Dataset("%s/%s"%(self.path,filename)) - - self.RT_carriers_delta_f[n] = database.variables['RT_carriers_delta_f'][:].reshape([self.nkpoints,self.nbands]) - - #self.RT_carriers_dE_Self_Energy[n] = database.variables['RT_carriers_dE_Self_Energy'][:].reshape([self.nkpoints,self.nbands]) - #self.RT_carriers_dE_V_xc[n] = database.variables['RT_carriers_dE_V_xc'][:].reshape([self.nbands,self.nkpoints]) - - #close database - database.close() - - def integrate(self): - self.occupations = np.zeros([self.ntimes,self.nkpoints,self.nbands]) - - for t in range(0,self.ntimes): - - #"delta_f" is df(t)-df(t0), so total occupation - self.occupations[t] = self.RT_carriers_delta_f[t] - - def get_path(self,path,kpts=None): - """ Obtain a list of indexes and kpoints that belong to the regular mesh - """ - if kpts is None: - kpts, nks, nss = self.expand_kpts() - else: - nks = list(range(len(kpts))) - - #points in cartesian coordinates - path_car = red_car(path, self.rlat) - - #find the points along the high symmetry lines - distance = 0 - bands_kpoints = [] - bands_indexes = [] - - #for all the paths - for k in range(len(path)-1): - - # store here all the points in the path - # key: has the coordinates of the kpoint rounded to 4 decimal places - # value: index of the kpoint - # distance to the starting kpoint - # the kpoint cordinate - kpoints_in_path = {} - - start_kpt = path_car[k] #start point of the path - end_kpt = path_car[k+1] #end point of the path - - #generate repetitions of the brillouin zone - for x,y,z in product(list(range(-1,2)),list(range(-1,2)),list(range(1))): - - #shift the brillouin zone - shift = red_car([np.array([x,y,z])],self.rlat)[0] - - #iterate over all the kpoints - for index, kpt in zip(nks,kpts): - - kpt_shift = kpt+shift #shift the kpoint - - #if the point is collinear we add it - if isbetween(start_kpt,end_kpt,kpt_shift): - key = tuple([round(kpt,4) for kpt in kpt_shift]) - value = [ index, np.linalg.norm(start_kpt-kpt_shift), kpt_shift ] - kpoints_in_path[key] = value - - #sort the points acoording to distance to the start of the path - kpoints_in_path = sorted(list(kpoints_in_path.values()),key=lambda i: i[1]) - - #for all the kpoints in the path - for index, disp, kpt in kpoints_in_path: - bands_kpoints.append( kpt ) - bands_indexes.append( index ) - #print ("%12.8lf "*3)%tuple(kpt), index - - self.bands_kpoints = bands_kpoints - self.bands_indexes = bands_indexes - self.bands_highsym_qpts = path_car - - print('Path generated using %d kpoints.'%len(bands_kpoints)) - - # Calculate distances - bands_distances = [0] - distance = 0 - for nk in range(1,len(bands_kpoints)): - distance += np.linalg.norm(bands_kpoints[nk]-bands_kpoints[nk-1]) - bands_distances.append(distance) - - self.bands_distances = bands_distances - - return bands_kpoints, bands_indexes, path_car - - def expand_kpts(self): - """ Take a list of qpoints and symmetry operations and return the full brillouin zone - with the corresponding index in the irreducible brillouin zone - """ - - #check if the kpoints were already exapnded - if self.expanded == True: return self.kpoints_full, self.kpoints_indexes, self.symmetry_indexes - - kpoints_indexes = [] - kpoints_full = [] - symmetry_indexes = [] - - #kpoints in the full brillouin zone organized per index - kpoints_full_i = {} - - #expand using symmetries - for nk,k in enumerate(self.kpts_car): - for ns,sym in enumerate(self.sym_car): - new_k = np.dot(sym,k) - - #check if the point is inside the bounds - k_red = car_red([new_k],self.rlat)[0] - k_bz = (k_red+atol)%1 - - #if the index in not in the dicitonary add a list - if nk not in kpoints_full_i: - kpoints_full_i[nk] = [] - - #if the vector is not in the list of this index add it - if not vec_in_list(k_bz,kpoints_full_i[nk]): - kpoints_full_i[nk].append(k_bz) - kpoints_full.append(new_k) - kpoints_indexes.append(nk) - symmetry_indexes.append(ns) - - #calculate the weights of each of the kpoints in the irreducible brillouin zone - self.full_nkpoints = len(kpoints_full) - weights = np.zeros([self.nkpoints]) - for nk in kpoints_full_i: - weights[nk] = float(len(kpoints_full_i[nk]))/self.full_nkpoints - - #set the variables - self.expanded = True - self.weights = np.array(weights) - self.kpoints_full = np.array(kpoints_full) - self.kpoints_indexes = np.array(kpoints_indexes) - self.symmetry_indexes = np.array(symmetry_indexes) - - print("%d kpoints expanded to %d"%(len(self.kpts_car),len(kpoints_full))) - - return self.kpoints_full, self.kpoints_indexes, self.symmetry_indexes - - def __str__(self): - s = "" - s += "nkpoints: %d\n"%self.nkpoints - s += "min_band: %d\n"%self.nband_min - s += "max_band: %d\n"%self.nband_max - return s - From 0d4dc7e10b3df502ac3ab60722fb8fa36e09b8b4 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Thu, 31 Mar 2022 11:34:10 +0200 Subject: [PATCH 305/497] removed temporary file --- tutorial/databases_qepy/tmp_file | 0 1 file changed, 0 insertions(+), 0 deletions(-) delete mode 100644 tutorial/databases_qepy/tmp_file diff --git a/tutorial/databases_qepy/tmp_file b/tutorial/databases_qepy/tmp_file deleted file mode 100644 index e69de29b..00000000 From 8c3670879dc7f3a6a60f77083a454877dba60058 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Thu, 31 Mar 2022 16:03:41 +0200 Subject: [PATCH 306/497] flow works directly. duplicate files removed --- .../databases_qepy/bn-semiconductor/qe-pp.py | 34 ----------- .../databases_qepy/iron-metal/flow-iron.py | 56 +++---------------- .../iron-metal/plot-qe-orbitals.py | 56 ------------------- 3 files changed, 7 insertions(+), 139 deletions(-) delete mode 100644 tutorial/databases_qepy/bn-semiconductor/qe-pp.py delete mode 100644 tutorial/databases_qepy/iron-metal/plot-qe-orbitals.py diff --git a/tutorial/databases_qepy/bn-semiconductor/qe-pp.py b/tutorial/databases_qepy/bn-semiconductor/qe-pp.py deleted file mode 100644 index 0b8975f0..00000000 --- a/tutorial/databases_qepy/bn-semiconductor/qe-pp.py +++ /dev/null @@ -1,34 +0,0 @@ -from __future__ import print_function, division -import sys -import argparse -from qepy import * -from schedulerpy import * -from math import sqrt - -# k-points map -npoints = 50 -path_kpoints = Path([ [[0.0, 0.0, 0.0],'$\Gamma$'], - [[0.5, 0.0, 0.0],'M'], - [[1./3,1./3,0.0],'K'], - [[0.0, 0.0, 0.0],'$\Gamma$']], [int(npoints*2),int(npoints),int(sqrt(5)*npoints)]) - -atom_1 = [range(16)] -atom_2 = [range(16,32)] - -# Xml database reading -xml = PwXML(prefix='bn',path='bands') -xml.plot_eigen(path_kpoints) - -#proj = ProjwfcIn(prefix='pw') #,folder='bands/t0') -#proj.run(folder='bands/t0') - -# Atom-projected band structure - -#import matplotlib.pyplot as plt -#fig = plt.figure(figsize=(5,7)) -#ax = fig.add_axes( [ 0.10, 0.10, 0.70, 0.80 ]) - -#band = ProjwfcXML(prefix='pw',path='bands/t0',qe_version='6.7') -#band.plot_eigen(ax,path_kpoints=path_kpoints,selected_orbitals=atom_1,selected_orbitals_2=atom_2) -#plt.show() - diff --git a/tutorial/databases_qepy/iron-metal/flow-iron.py b/tutorial/databases_qepy/iron-metal/flow-iron.py index 5cfd4a4c..964433fa 100644 --- a/tutorial/databases_qepy/iron-metal/flow-iron.py +++ b/tutorial/databases_qepy/iron-metal/flow-iron.py @@ -43,57 +43,15 @@ material = dict(lattice=lattice,atypes=atypes,atoms=atoms,occupations=occ,electrons=elec,ions=ion,cell=ce) -# Relax Class -qe_atoms_task, qe_cell_task, qe_scf_task = PwRelaxTasks(material,kpoints,ecut,scf_conv_thr=1.e-8,cell_dofree='all',starting_magnetization=[2],spin="polarized",pseudo_dir=pseudo_dir) - # Bands Class qe_bands_scf, qe_bands_bands = PwBandsTasks(material,kpoints,ecut,path_bands,path_kpoints,scf_conv_thr=1.e-8,starting_magnetization=[2],spin="polarized",pseudo_dir=pseudo_dir) qe_bands_scf.pwinput.set_kpoints(kpoints,shiftk) -# Nscf Class -qe_nscf_scf, qe_nscf_nscf, p2y_task = PwNscfTasks(material,kpoints,ecut,nscf_bands,nscf_kpoints,scf_conv_thr=1.e-8,starting_magnetization=[2],spin="polarized",pseudo_dir=pseudo_dir) - -def relax(): - # Scheduler - qe_atoms_task.scheduler_setup(sch) - qe_cell_task.scheduler_setup(sch) - qe_scf_task.scheduler_setup(sch) - - relax_flow = YambopyFlow.from_tasks('relax',[qe_atoms_task,qe_cell_task,qe_scf_task]) - relax_flow.create(agressive=True) - relax_flow.run() - -def bands(): - - # Scheduler - qe_bands_scf.scheduler_setup(sch) - qe_bands_bands.scheduler_setup(sch) - - bands_flow = YambopyFlow.from_tasks('bands',[qe_bands_scf,qe_bands_bands]) - bands_flow.create(agressive=True) - bands_flow.run() - -def nscf(): - - # Scheduler - qe_nscf_scf.scheduler_setup(sch) - qe_nscf_nscf.scheduler_setup(sch) - p2y_task.scheduler_setup(sch) - - nscf_flow = YambopyFlow.from_tasks('nscf3',[qe_nscf_scf,qe_nscf_nscf,p2y_task]) - nscf_flow.create(agressive=True) - nscf_flow.run() - -if __name__ == "__main__": - parser = argparse.ArgumentParser(description='Choose Yambopy Task.') - parser.add_argument('-r' ,'--relax', action="store_true", help='Structural relaxation Task') - parser.add_argument('-b' ,'--bands', action="store_true", help='Scf and Bands calculation Task') - parser.add_argument('-n' ,'--nscf', action="store_true", help='Scf, Nscf and p2y calculation Task') - args = parser.parse_args() +# Scheduler +qe_bands_scf.scheduler_setup(sch) +qe_bands_bands.scheduler_setup(sch) -if args.relax: - relax() -if args.bands: - bands() -if args.nscf: - nscf() +# Run Flow +bands_flow = YambopyFlow.from_tasks('bands',[qe_bands_scf,qe_bands_bands]) +bands_flow.create(agressive=True) +bands_flow.run() diff --git a/tutorial/databases_qepy/iron-metal/plot-qe-orbitals.py b/tutorial/databases_qepy/iron-metal/plot-qe-orbitals.py deleted file mode 100644 index da0b2021..00000000 --- a/tutorial/databases_qepy/iron-metal/plot-qe-orbitals.py +++ /dev/null @@ -1,56 +0,0 @@ -from __future__ import print_function, division -import sys -import argparse -from qepy import * -from schedulerpy import * -from math import sqrt - -# Matplotlib options -import matplotlib.pyplot as plt -fig = plt.figure(figsize=(5,7)) -ax = fig.add_axes( [ 0.12, 0.10, 0.70, 0.80 ]) - -# k-points map -npoints = 50 -path_kpoints = Path([ [[0.0, 0.0, 0.0 ],'G'], - [[0.0, 0.0, 1.0 ],'H'], - [[1./2,0.0,1./2.],'N'], - [[0.0, 0.0, 0.0 ],'G'], - [[1./2, 1./2, 1./2 ],'P'], - [[1./2,0.0,1./2. ],'N']], [npoints,npoints,npoints,npoints,npoints]) - -atom_s = [8] -atom_p = [0,1,2] -atom_d = [3,4,5,6,7] - -# Class Projwfc -# Class to run projwfc.x and create -# atomic_proj.xml (comment if already done) -#proj = ProjwfcIn(prefix='pw') -#proj.run(folder='bands/t0') - -# Class ProjwfcXML -# Atom-projected band structure. Size -#band = ProjwfcXML(prefix='pw',path='bands/t0',qe_version='7.0') -#band.plot_eigen(ax,path_kpoints=path_kpoints,selected_orbitals=atom_s,color='red',color_2='blue') -#band.plot_eigen(ax,path_kpoints=path_kpoints,selected_orbitals=atom_p,color='green',color_2='orange') -#band.plot_eigen(ax,path_kpoints=path_kpoints,selected_orbitals=atom_d,color='pink',color_2='black') - -# Atom-projected band structure. Colormap -band = ProjwfcXML(prefix='pw',path='bands/t0',qe_version='7.0') -band.plot_eigen(ax,path_kpoints=path_kpoints,cmap='viridis',cmap2='rainbow',selected_orbitals=atom_p,selected_orbitals_2=atom_d) - -# Plot colormap -# -import matplotlib as mpl -cmap =plt.get_cmap('viridis') -cmap2=plt.get_cmap('rainbow') -bx = fig.add_axes( [ 0.84, 0.10, 0.03, 0.80 ]) -cx = fig.add_axes( [ 0.93, 0.10, 0.03, 0.80 ]) -norm = mpl.colors.Normalize(vmin=0.,vmax=1.) -cb1 = mpl.colorbar.ColorbarBase(bx, cmap=cmap, norm=norm,orientation='vertical',ticks=[0,1]) -cb1.set_ticklabels(['d', 'p']) -cb2 = mpl.colorbar.ColorbarBase(cx, cmap=cmap2, norm=norm,orientation='vertical',ticks=[0,1]) -cb2.set_ticklabels(['d', 'p']) - -plt.show() From 8ffa7bc70f133375bce51a3383115ada3c853363 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Thu, 31 Mar 2022 16:38:26 +0200 Subject: [PATCH 307/497] fix to setup.py which was not including flows --- setup.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/setup.py b/setup.py index 40525a3f..dbcc05d2 100644 --- a/setup.py +++ b/setup.py @@ -11,7 +11,9 @@ 'yambopy.tools', 'yambopy.common', 'yambopy.gkkp', + 'yambopy.flow', 'qepy', + 'qepy.data.pseudos', 'schedulerpy', 'yamboparser', 'command_line'] @@ -22,6 +24,7 @@ "netCDF4", "matplotlib", "pyyaml", +"lxml", ] if __name__ == '__main__': @@ -30,7 +33,7 @@ description='Pre-Postprocessing and automatic workflows for Yambo (and Quantum Espresso).', author='Henrique Miranda, Alejandro Molina Sanchez, Fulvio Paleari, Alexandre Morlet', author_email='fulvio.paleari90@gmail.com', - requires=['numpy','scipy','matplotlib','netCDF4','pyyaml'], + requires=['numpy','scipy','matplotlib','netCDF4','pyyaml','lxml'], scripts=['scripts/yambopy'], packages=packages_yambopy, install_requires=install_requires, From f7f0990464b557b45db17269eabb58fbbde218f5 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Thu, 31 Mar 2022 21:11:44 +0200 Subject: [PATCH 308/497] Small change in elph_plot.py --- tutorial/databases_yambopy/elph_plot.py | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/tutorial/databases_yambopy/elph_plot.py b/tutorial/databases_yambopy/elph_plot.py index b0345e4c..f8452fe2 100644 --- a/tutorial/databases_yambopy/elph_plot.py +++ b/tutorial/databases_yambopy/elph_plot.py @@ -39,25 +39,25 @@ # We select a specific Q-point to plot |g(K)| in kspace g_of_k = np.abs(yelph.gkkp[i_q,:,i_nu,i_n,i_m]) - yelph.plot_elph(g_of_k,s=100,plt_cbar=False,marker='H',cmap='viridis') # We select a specific K-point to plot |g(Q)| in qspace g_of_q = np.abs(yelph.gkkp[:,i_k,i_nu,i_n,i_m]) - yelph.plot_elph(g_of_q,s=100,plt_cbar=False,marker='H',cmap='viridis') - - # # - # End Yambopy part. # - # # # Plots are customisable as needed using matplotlib if Kspace_Plot: + yelph.plot_elph(g_of_k,s=100,plt_cbar=False,marker='H',cmap='viridis') yelph.ax.set_title('|g(k)| (Hartree)') yelph.ax.set_xlabel('k_x') yelph.ax.set_ylabel('k_y') plt.show() if Qspace_Plot: + yelph.plot_elph(g_of_q,s=100,plt_cbar=False,marker='H',cmap='viridis') yelph.ax.set_title('|g(q)| (Hartree)') yelph.ax.set_xlabel('q_x') yelph.ax.set_ylabel('q_y') plt.show() + + # # + # End Yambopy part. # + # # From 76b9f60d8442a5ab45d851cf5e4e82974ab6dcd6 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Thu, 31 Mar 2022 21:34:19 +0200 Subject: [PATCH 309/497] cleaning class --- qepy/projwfcxml.py | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/qepy/projwfcxml.py b/qepy/projwfcxml.py index a4e8e114..35fe8813 100644 --- a/qepy/projwfcxml.py +++ b/qepy/projwfcxml.py @@ -124,9 +124,9 @@ def plot_eigen(self, ax, size=20, cmap=None, cmap2=None,color='r', color_2='b',p Options: - (a) Relative weight between two compositions. Pass a second set of orbitals + (a) Relative weight between two compositions: selected_orbitals and selected_orbitas_2 + Format >>> selected_orbitals = [0,2,4] (b) Colormap enters as a string - (c) spin = 1 (no spin) and 2 (collinear spin) Under development to include also colormap and a dictionary for the selection of the orbitals... @@ -149,12 +149,11 @@ def plot_eigen(self, ax, size=20, cmap=None, cmap2=None,color='r', color_2='b',p color_map2 = plt.get_cmap(cmap2) else: color_map2 = plt.get_cmap('rainbow') - print - # Fix here + #get kpoint_dists kpoints_dists = calculate_distances(self.kpoints[:self.nkpoints]) - #make labels + #make K-points labels ticks, labels = list(zip(*path_kpoints)) ax.set_xticks([kpoints_dists[t] for t in ticks]) ax.set_xticklabels(labels) From 05a83dd5a8e5be6e2c4cfdee7f0fb02e54e4a30b Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Thu, 31 Mar 2022 22:12:30 +0200 Subject: [PATCH 310/497] adding content qepy tutorial --- tutorial/databases_qepy_tutorial.md | 46 +++++++++++++++++++++++++++++ 1 file changed, 46 insertions(+) diff --git a/tutorial/databases_qepy_tutorial.md b/tutorial/databases_qepy_tutorial.md index aa99d71f..3ba78040 100644 --- a/tutorial/databases_qepy_tutorial.md +++ b/tutorial/databases_qepy_tutorial.md @@ -12,4 +12,50 @@ Scripts and classes DESCRIPTION. INSTRUCTIONS for downloading. +# Tutorial 1. BN (semiconductor). Band structure +============================================== + +Folder 'bn-semiconductor' + +1. Plot band structure + +python plot-qe-bands.py + +2. Plot the atomic orbital projected band structure + +python plot-qe-orbitals.py + +# Tutorial 2. Iron (metal). Band structure +============================================== + +Folder 'iron-metal' + +0. Calculate scf density and bands + +python flow-iron.py + +1. Plot band structure + +python plot-qe-bands.py + +2. Plot the atomic orbital projected band structure. The dot size is correlated +with the weight of the atomic orbitals. + +python plot-qe-orbitals-size.py + +3. Plot the atomic orbital projected band structure. We can set a colormap + related with the partial weights of two sets of atomic orbitals. + +python plot-qe-orbitals-colormap.py + +# Tutorial 3. BN (semiconductor). GW Band structure +============================================== + +1. Find stretching coefficients + +2. Plot DFT and GW band structures non-interpolated + +3. Plot DFT and GW band structures interpolated + +4. Compare non-interpolated and interpolated band structures From 6d7e036079e667dd3978ee0d4a06c7abbc128344 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Fri, 1 Apr 2022 17:40:09 +0200 Subject: [PATCH 311/497] Updated tutorial descriptions --- tutorial/databases_qepy_tutorial.md | 5 ++++- tutorial/databases_yambopy_tutorial.md | 8 ++++---- 2 files changed, 8 insertions(+), 5 deletions(-) diff --git a/tutorial/databases_qepy_tutorial.md b/tutorial/databases_qepy_tutorial.md index aa99d71f..21a6f4f8 100644 --- a/tutorial/databases_qepy_tutorial.md +++ b/tutorial/databases_qepy_tutorial.md @@ -9,7 +9,10 @@ In particular we treat the following classes: Scripts and classes DESCRIPTION. # Download databases +You can download the relevant databases for this tutorial [here](www.yambo-code.org/educational/tutorials/files/databases\_qepy.tar) from the yambo website, or by simply typing: +> wget www.yambo-code.org/educational/tutorials/files/databases\_qepy.tar -INSTRUCTIONS for downloading. +# Yambo wiki +You can find an in-depth discussion of this tutorial on the yambo wiki [here](http://www.yambo-code.org/wiki/index.php?title=Yambopy_tutorial:_band_structures). diff --git a/tutorial/databases_yambopy_tutorial.md b/tutorial/databases_yambopy_tutorial.md index 508ac57e..d45c4897 100644 --- a/tutorial/databases_yambopy_tutorial.md +++ b/tutorial/databases_yambopy_tutorial.md @@ -12,8 +12,8 @@ In particular we treat the following classes: 4. exc\_read.py, exc\_kspace\_plot.py, exc\_abs\_plot.py: YamboExcitonDB (managing exciton data from ndb.BS\_diagoQ\*) # Download databases -The scripts provided are self-explanatory. In order to run them on a simple system, you can download the relative databases for monolayer hBN (12x12x1 k-grid and q-grid) at the url URL on the yambo wiki. - -INSTRUCTIONS for downloading. - +The scripts provided are self-explanatory. In order to run them on a simple system, you can download the relative databases for monolayer hBN (12x12x1 k-grid and q-grid for electron-phonon and exciton data) [here](www.yambo-code.org/educational/tutorials/files/databases\_yambopy.tar) from the yambo website, or by simply typing: +> wget www.yambo-code.org/educational/tutorials/files/databases\_yambopy.tar +# Yambo wiki +You can find an in-depth discussion of this tutorial on the yambo wiki [here](http://www.yambo-code.org/wiki/index.php?title=Yambopy_tutorial:_Yambo_databases). From 771a822ff54ecb3c2f591972ef88920211d9fd63 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Fri, 1 Apr 2022 17:40:56 +0200 Subject: [PATCH 312/497] Updated tutorial descriptions --- tutorial/databases_qepy_tutorial.md | 5 ++++- tutorial/databases_yambopy_tutorial.md | 8 ++++---- 2 files changed, 8 insertions(+), 5 deletions(-) diff --git a/tutorial/databases_qepy_tutorial.md b/tutorial/databases_qepy_tutorial.md index aa99d71f..21a6f4f8 100644 --- a/tutorial/databases_qepy_tutorial.md +++ b/tutorial/databases_qepy_tutorial.md @@ -9,7 +9,10 @@ In particular we treat the following classes: Scripts and classes DESCRIPTION. # Download databases +You can download the relevant databases for this tutorial [here](www.yambo-code.org/educational/tutorials/files/databases\_qepy.tar) from the yambo website, or by simply typing: +> wget www.yambo-code.org/educational/tutorials/files/databases\_qepy.tar -INSTRUCTIONS for downloading. +# Yambo wiki +You can find an in-depth discussion of this tutorial on the yambo wiki [here](http://www.yambo-code.org/wiki/index.php?title=Yambopy_tutorial:_band_structures). diff --git a/tutorial/databases_yambopy_tutorial.md b/tutorial/databases_yambopy_tutorial.md index 508ac57e..d45c4897 100644 --- a/tutorial/databases_yambopy_tutorial.md +++ b/tutorial/databases_yambopy_tutorial.md @@ -12,8 +12,8 @@ In particular we treat the following classes: 4. exc\_read.py, exc\_kspace\_plot.py, exc\_abs\_plot.py: YamboExcitonDB (managing exciton data from ndb.BS\_diagoQ\*) # Download databases -The scripts provided are self-explanatory. In order to run them on a simple system, you can download the relative databases for monolayer hBN (12x12x1 k-grid and q-grid) at the url URL on the yambo wiki. - -INSTRUCTIONS for downloading. - +The scripts provided are self-explanatory. In order to run them on a simple system, you can download the relative databases for monolayer hBN (12x12x1 k-grid and q-grid for electron-phonon and exciton data) [here](www.yambo-code.org/educational/tutorials/files/databases\_yambopy.tar) from the yambo website, or by simply typing: +> wget www.yambo-code.org/educational/tutorials/files/databases\_yambopy.tar +# Yambo wiki +You can find an in-depth discussion of this tutorial on the yambo wiki [here](http://www.yambo-code.org/wiki/index.php?title=Yambopy_tutorial:_Yambo_databases). From 123d3bfea7d94e2335dfbbdcf7354ebffdc827d0 Mon Sep 17 00:00:00 2001 From: Fulvio Paleari Date: Fri, 1 Apr 2022 17:51:35 +0200 Subject: [PATCH 313/497] Imported devel-version commit 9461c7865d3c038a506fd8b00fd794c07092b9da which was wrongly made in the devel --- qepy/projwfcxml.py | 10 ++++------ 1 file changed, 4 insertions(+), 6 deletions(-) diff --git a/qepy/projwfcxml.py b/qepy/projwfcxml.py index c88090a3..35fe8813 100644 --- a/qepy/projwfcxml.py +++ b/qepy/projwfcxml.py @@ -33,7 +33,6 @@ def __init__(self,prefix,output_filename='projwfc.log',path='.',qe_version='6.1' self.prefix = prefix self.path = path self.datafile_xml = ET.parse( "%s/%s.save/%s"%(path, prefix, self._proj_file)).getroot() - print('Running projwfcxml for QE version %s' % qe_version) if self.qe_version=='6.7' or self.qe_version=='7.0': @@ -125,9 +124,9 @@ def plot_eigen(self, ax, size=20, cmap=None, cmap2=None,color='r', color_2='b',p Options: - (a) Relative weight between two compositions. Pass a second set of orbitals + (a) Relative weight between two compositions: selected_orbitals and selected_orbitas_2 + Format >>> selected_orbitals = [0,2,4] (b) Colormap enters as a string - (c) spin = 1 (no spin) and 2 (collinear spin) Under development to include also colormap and a dictionary for the selection of the orbitals... @@ -150,12 +149,11 @@ def plot_eigen(self, ax, size=20, cmap=None, cmap2=None,color='r', color_2='b',p color_map2 = plt.get_cmap(cmap2) else: color_map2 = plt.get_cmap('rainbow') - print - # Fix here + #get kpoint_dists kpoints_dists = calculate_distances(self.kpoints[:self.nkpoints]) - #make labels + #make K-points labels ticks, labels = list(zip(*path_kpoints)) ax.set_xticks([kpoints_dists[t] for t in ticks]) ax.set_xticklabels(labels) From b5e92c381b34da7f3c45b597103942cbe75e7ec0 Mon Sep 17 00:00:00 2001 From: alexmoratalla Date: Tue, 12 Apr 2022 14:34:50 +0200 Subject: [PATCH 314/497] change in excitondb --- yambopy/dbs/excitondb.py | 21 +++++++++++++++++---- yambopy/dbs/qpdb.py | 21 +++++++++++++-------- 2 files changed, 30 insertions(+), 12 deletions(-) diff --git a/yambopy/dbs/excitondb.py b/yambopy/dbs/excitondb.py index b41a32eb..d69d31c2 100644 --- a/yambopy/dbs/excitondb.py +++ b/yambopy/dbs/excitondb.py @@ -1,7 +1,7 @@ # Copyrigh (c) 2018, Henrique Miranda # All rights reserved. # -# This file is part of the yambopy project +# Thi file is part of the yambopy project # import os from itertools import product @@ -691,8 +691,6 @@ def arpes_intensity_interpolated(self,energies_db,path,excitons,lpratio=5,f=None #return exc_bands return - - def get_exciton_weights(self,excitons): """get weight of state in each band""" weights = np.zeros([self.nkpoints,self.mband]) @@ -711,7 +709,22 @@ def get_exciton_weights(self,excitons): if abs(sum_weights - 1) > 1e-3: raise ValueError('Excitonic weights does not sum to 1 but to %lf.'%sum_weights) return weights - + + def get_exciton_total_weights(self,excitons): + """get weight of state in each band""" + total_weights = np.zeros(self.nkpoints) + for exciton in excitons: + #get the eigenstate + eivec = self.eigenvectors[exciton-1] + #add weights + sum_weights = 0 + for t,kcv in enumerate(self.table): + k,c,v = kcv[0:3] + total_weights[k-1] += abs2(eivec[t]) + if abs(sum(total_weights) - 1) > 1e-3: raise ValueError('Excitonic weights does not sum to 1 but to %lf.'%sum_weights) + + return total_weights + def get_exciton_transitions(self,excitons): """get weight of state in each band""" # Double check the part of the array w_k_v_to_c diff --git a/yambopy/dbs/qpdb.py b/yambopy/dbs/qpdb.py index 0eb6d505..d4d497ff 100644 --- a/yambopy/dbs/qpdb.py +++ b/yambopy/dbs/qpdb.py @@ -173,23 +173,28 @@ def get_scissor(self,valence,verbose=1): return shift,cslope,vslope,cintercept,vintercept def plot_scissor_ax(self,ax,valence,verbose=1): + # Create option to plot correction vs ks eigenvalues """ Plot the scissor on a matplotlib axis """ shift,cslope,vslope,cintercept,vintercept=self.get_scissor(valence,verbose=verbose) #plot qps ve0,vqp,_ = self.get_filtered_qps(self.min_band,valence) - ax.scatter(ve0,vqp) + ve0 = np.array(ve0) + vqp = np.array(vqp) + ax.scatter(ve0,vqp-ve0) ce0,cqp,_ = self.get_filtered_qps(valence+1,self.max_band) - ax.scatter(ce0,cqp) + ce0 = np.array(ce0) + cqp = np.array(cqp) + ax.scatter(ce0,cqp-ce0) #plot the fits - vx = np.linspace(np.min(ve0),np.max(ve0),2) - cx = np.linspace(np.min(ce0),np.max(ce0),2) - vy = vslope*vx+vintercept - cy = cslope*cx+cintercept - ax.plot(vx,vy) - ax.plot(cx,cy) + #vx = np.linspace(np.min(ve0),np.max(ve0),2) + #cx = np.linspace(np.min(ce0),np.max(ce0),2) + #vy = vslope*vx+vintercept + #cy = cslope*cx+cintercept + #ax.plot(vx,vy) + #ax.plot(cx,cy) @add_fig_kwargs def plot_scissor(self,valence,verbose=1): From 893f1ad989173c3e7be1028c1bdcd652e340d632 Mon Sep 17 00:00:00 2001 From: Miki Bonacci Date: Tue, 12 Apr 2022 18:24:46 +0200 Subject: [PATCH 315/497] support for merging db --- scripts/merge_qp.py | 6 +----- yambopy/recipes.py | 2 +- 2 files changed, 2 insertions(+), 6 deletions(-) diff --git a/scripts/merge_qp.py b/scripts/merge_qp.py index 0346802f..2fda7366 100644 --- a/scripts/merge_qp.py +++ b/scripts/merge_qp.py @@ -124,8 +124,4 @@ def dimensions(array): output = args.output files = args.files verbose = args.verbose - merge_qp(output,files,verbose) - - - - + merge_qp(output,files,verbose) \ No newline at end of file diff --git a/yambopy/recipes.py b/yambopy/recipes.py index 96671110..703c5677 100644 --- a/yambopy/recipes.py +++ b/yambopy/recipes.py @@ -227,7 +227,7 @@ def merge_qp(output,files,verbose=False): datasets = [ Dataset(filename) for filename in filenames] QP_table, QP_kpts, QP_E_E0_Z = [], [], [] for d,filename in zip(datasets,filenames): - _, nkpoints, nqps, _, nstrings, = list(map(int,d['PARS'][:])) + _, nkpoints, nqps, _, nstrings,_ = list(map(int,d['PARS'][:])) print("filename: ", filename) if verbose: print("description:") From 635bca87ae968f5c6e2e0dcbf081d4bd16b013a3 Mon Sep 17 00:00:00 2001 From: "fpalearii@corvina.fisica.unimo.it" Date: Tue, 12 Apr 2022 18:32:40 +0200 Subject: [PATCH 316/497] small fix in gkkp.py --- command_line/gkkp.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/command_line/gkkp.py b/command_line/gkkp.py index 87ac532a..cf1f0211 100644 --- a/command_line/gkkp.py +++ b/command_line/gkkp.py @@ -103,7 +103,7 @@ def dbs_are_not_there(): if dbs_are_not_there: print("[WARNING] First attempt didn't work. Retrying with UseQindxB") run_ypp_ph(UseQindxB=True) - if dbs_are_not_there(): print('[ERROR] ndb.elph_gkkp databases not created. Check the logs.') + if dbs_are_not_there: print('[ERROR] ndb.elph_gkkp databases not created. Check the logs.') if __name__ == "__main__": parser = argparse.ArgumentParser(description='Generate SAVE folder including gkkp databases') From f896ea36ec5f8943440b3f6088bfb9eeceb9646a Mon Sep 17 00:00:00 2001 From: "fpalearii@corvina.fisica.unimo.it" Date: Tue, 12 Apr 2022 18:39:27 +0200 Subject: [PATCH 317/497] revert fix; problem with merge --- command_line/gkkp.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/command_line/gkkp.py b/command_line/gkkp.py index cf1f0211..87ac532a 100644 --- a/command_line/gkkp.py +++ b/command_line/gkkp.py @@ -103,7 +103,7 @@ def dbs_are_not_there(): if dbs_are_not_there: print("[WARNING] First attempt didn't work. Retrying with UseQindxB") run_ypp_ph(UseQindxB=True) - if dbs_are_not_there: print('[ERROR] ndb.elph_gkkp databases not created. Check the logs.') + if dbs_are_not_there(): print('[ERROR] ndb.elph_gkkp databases not created. Check the logs.') if __name__ == "__main__": parser = argparse.ArgumentParser(description='Generate SAVE folder including gkkp databases') From 061247d0b814582bbf8908cbd879d57a95ff1b48 Mon Sep 17 00:00:00 2001 From: Miki Bonacci Date: Tue, 12 Apr 2022 18:47:30 +0200 Subject: [PATCH 318/497] o --- dist/yambopy-1-py3.8.egg | Bin 0 -> 460047 bytes 1 file changed, 0 insertions(+), 0 deletions(-) create mode 100644 dist/yambopy-1-py3.8.egg diff --git a/dist/yambopy-1-py3.8.egg b/dist/yambopy-1-py3.8.egg new file mode 100644 index 0000000000000000000000000000000000000000..cde6a9218df58e84b3f4cb2300d997ff2a84b108 GIT binary patch literal 460047 zcmZ^~1CS|_c_Por z$|p}M%7B2P0ssI=z))JOY7lrlI~ouGQ1?%e{yi0wkf4*27gu0Vl=-h4wZs{DU?IfN zyC+n?4Dc|; zzbAmntcAyToVSvxXysMb5oX2-uW-?Mx^@2UXIN-Vt=_2{FOz7P`fa|Ic~Xu#gi*7F zt8U`vT4+ni+qwK&D2>5wX?QP?pIXxnKHYGN9NhQzbUI#^7#F5E@6;vhzCC-Li7f-(oQw;c6a}H{k*uoy}rL} z&5g-1-0>*g7oC1spEv#SR@p1K51~_%FJJKtL92VcFdEY)7Gu9_rNLs 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