def solver(mol, singlet=True, symm=None):
if symm is None:
symm = mol.symmetry
if symm:
if singlet:
return direct_spin0_symm.FCISolver(mol)
else:
return direct_spin1_symm.FCISolver(mol)
else:
if singlet:
return direct_spin0.FCISolver(mol)
else:
return direct_spin1.FCISolver(mol)
def solver(mol=None, singlet=False, symm=None):
if mol and symm is None:
symm = mol.symmetry
if symm:
if singlet:
return direct_spin0_symm.FCISolver(mol)
else:
return direct_spin1_symm.FCISolver(mol)
else:
if singlet:
# The code for singlet direct_spin0 sometimes gets error of
# "State not singlet x.xxxxxxe-06" due to numerical issues.
# Calling direct_spin1 is slightly slower but more robust than
# direct_spin0 especially when combining to energy penalty method
# (:func:`fix_spin_`)
return direct_spin0.FCISolver(mol)
else:
return direct_spin1.FCISolver(mol)