def ROKS(mol, xc='LDA,VWN'):
if mol.nelectron == 1:
return uks.UKS(mol)
elif not mol.symmetry or mol.groupname == 'C1':
return roks.ROKS(mol, xc)
else:
return rks_symm.ROKS(mol, xc)
def ROKS(mol, *args):
if mol.nelectron == 1:
return uks.UKS(mol)
elif not mol.symmetry or mol.groupname is 'C1':
return roks.ROKS(mol, *args)
else:
return rks_symm.ROKS(mol, *args)
def UKS(mol, xc='LDA,VWN'):
if not mol.symmetry or mol.groupname == 'C1':
return uks.UKS(mol, xc)
else:
return uks_symm.UKS(mol, xc)
def UKS(mol, *args):
if not mol.symmetry or mol.groupname is 'C1':
return uks.UKS(mol, *args)
else:
return uks_symm.UKS(mol, *args)
