update

graphcore-research · Oct 25, 2023 · 939ec97 · 939ec97
1 parent 96cd133
commit 939ec97
Showing 1 changed file with 2 additions and 1 deletion.
diff --git a/pyscf_ipu/nanoDFT/sparse_symmetric_intor_ERI.py b/pyscf_ipu/nanoDFT/sparse_symmetric_intor_ERI.py
@@ -393,10 +393,11 @@ def foreach_symmetry(sym, vals):
 
     start = time.time()
 
+    mol = pyscf.gto.Mole(atom="".join(f"C 0 {1.54*j} {1.54*i};" for i in range(natm) for j in range(natm)), basis=args.basis) 
     #mol = pyscf.gto.Mole(atom="".join(f"C 0 {1.54*j} {1.54*i};" for i in range(natm) for j in range(natm))) # sto-3g by default
     # mol = pyscf.gto.Mole(atom="".join(f"C 0 {1.54*j} {1.54*i};" for i in range(1) for j in range(2)), basis="sto3g") 
     #mol = pyscf.gto.Mole(atom="".join(f"C 0 {1.54*j} {1.54*i};" for i in range(natm) for j in range(natm)), basis="sto3g") 
-    mol = pyscf.gto.Mole(atom="".join(f"C 0 {1.54*j} {1.54*i};" for i in range(1) for j in range(2)), basis=args.basis) 
+    # mol = pyscf.gto.Mole(atom="".join(f"C 0 {1.54*j} {1.54*i};" for i in range(1) for j in range(2)), basis=args.basis) 
     #mol = pyscf.gto.Mole(atom="".join(f"C 0 {1.54*j} {1.54*i};" for i in range(1) for j in range(1)), basis="def2-TZVPPD") 
     #mol = pyscf.gto.Mole(atom="".join(f"C 0 {1.54*j} {1.54*i};" for i in range(1) for j in range(2)), basis="6-31G*") 
     # mol = pyscf.gto.Mole(atom="".join(f"C 0 {1.54*i} {1.54*i};" for i in range(natm)))