Python _for_post_scfの例

コード例 #1

ファイル: ddpcm.py プロジェクト: wmizukami/pyscf

def ddpcm_for_post_scf(method, solvent_obj=None, dm=None):
    if solvent_obj is None:
        if isinstance(getattr(method._scf, 'with_solvent', None), DDPCM):
            solvent_obj = method._scf.with_solvent
        else:
            solvent_obj = DDPCM(method.mol)
    return _attach_solvent._for_post_scf(method, solvent_obj, dm)

コード例 #2

def pe_for_post_scf(method, solvent_obj, dm=None):
    if not isinstance(solvent_obj, PolEmbed):
        solvent_obj = PolEmbed(method.mol, solvent_obj)
    return _attach_solvent._for_post_scf(method, solvent_obj, dm)