def RKS(mol, xc='LDA,VWN'): if mol.spin == 0: if not mol.symmetry or mol.groupname == 'C1': return rks.RKS(mol, xc) else: return rks_symm.RKS(mol, xc) else: return ROKS(mol, xc)
def RKS(mol, xc='LDA,VWN'): if mol.nelectron == 1: return uks.UKS(mol) elif not mol.symmetry or mol.groupname == 'C1': if mol.spin > 0: return roks.ROKS(mol, xc) else: return rks.RKS(mol, xc) else: if mol.spin > 0: return rks_symm.ROKS(mol, xc) else: return rks_symm.RKS(mol, xc)
def RKS(mol, *args): if mol.nelectron == 1: return uks.UKS(mol) elif not mol.symmetry or mol.groupname is 'C1': if mol.spin > 0: return roks.ROKS(mol, *args) else: return rks.RKS(mol, *args) else: if mol.spin > 0: return rks_symm.ROKS(mol, *args) else: return rks_symm.RKS(mol, *args)