Esempio n. 1
0
def GKS(mol, xc='LDA,VWN'):
    if not mol.symmetry or mol.groupname == 'C1':
        return gks.GKS(mol, xc)
    else:
        return gks_symm.GKS(mol, xc)
Esempio n. 2
0
def GKS(mol, *args):
    if not mol.symmetry or mol.groupname is 'C1':
        return gks.GKS(mol, *args)
    else:
        return gks_symm.GKS(mol, *args)