Python _for_tdscfの例

コード例 #1

def pe_for_tdscf(method, solvent_obj, dm=None):
    scf_solvent = getattr(method._scf, 'with_solvent', None)
    assert scf_solvent is None or isinstance(scf_solvent, PolEmbed)

    if not isinstance(solvent_obj, PolEmbed):
        solvent_obj = PolEmbed(method.mol, solvent_obj)
    return _attach_solvent._for_tdscf(method, solvent_obj, dm)

コード例 #2

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

def ddpcm_for_tdscf(method, solvent_obj=None, dm=None):
    scf_solvent = getattr(method._scf, 'with_solvent', None)
    assert scf_solvent is None or isinstance(scf_solvent, DDPCM)

    if solvent_obj is None:
        solvent_obj = DDPCM(method.mol)
    return _attach_solvent._for_tdscf(method, solvent_obj, dm)