def ddpcm_for_scf(mf, solvent_obj=None, dm=None): if solvent_obj is None: solvent_obj = DDPCM(mf.mol) return _attach_solvent._for_scf(mf, solvent_obj, dm)
def pe_for_scf(mf, solvent_obj, dm=None): if not isinstance(solvent_obj, PolEmbed): solvent_obj = PolEmbed(mf.mol, solvent_obj) return _attach_solvent._for_scf(mf, solvent_obj, dm)
def ddcosmo_for_scf(mf, solvent_obj=None, dm=None): if solvent_obj is None: solvent_obj = DDCOSMO(mf.mol) return _attach_solvent._for_scf(mf, solvent_obj, dm)