예제 #1
0
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)
예제 #2
0
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)
예제 #3
0
파일: __init__.py 프로젝트: pyscf/pyscf 
def ROKS(mol, xc='LDA,VWN'):
    if not mol.symmetry or mol.groupname == 'C1':
        return roks.ROKS(mol, xc)
    else:
        return rks_symm.ROKS(mol, xc)