示例#1
0
文件： ddpcm.py 项目： wmizukami/pyscf 
def ddpcm_for_casscf(mc, solvent_obj=None, dm=None):
    if solvent_obj is None:
        if isinstance(getattr(mc._scf, 'with_solvent', None), DDPCM):
            solvent_obj = mc._scf.with_solvent
        else:
            solvent_obj = DDPCM(mc.mol)
    return _attach_solvent._for_casscf(mc, solvent_obj, dm)
示例#2
0
def pe_for_casscf(mc, solvent_obj, dm=None):
    if not isinstance(solvent_obj, PolEmbed):
        solvent_obj = PolEmbed(mc.mol, solvent_obj)
    return _attach_solvent._for_casscf(mc, solvent_obj, dm)