Python HF1e Beispiele

Beispiel #1

Datei: __init__.py Projekt: pyscf/pyscf

def DHF(mol, *args):
    if mol.nelectron == 1:
        return dhf.HF1e(mol)
    elif dhf.zquatev and mol.spin == 0:
        return dhf.RDHF(mol, *args)
    else:
        return dhf.DHF(mol, *args)

Beispiel #2

def DHF(mol, *args):
    '''This is a wrap function to decide which Dirac-Hartree-Fock class to use.\n
    ''' + dhf.UHF.__doc__
    if mol.nelectron == 1:
        return dhf.HF1e(mol)
    else:
        return dhf.UHF(mol, *args)

Beispiel #3

def DHF(mol, *args):
    if mol.nelectron == 1:
        return dhf.HF1e(mol)
    else:
        return dhf.UHF(mol, *args)