Python _for_scf Examples

Example #1

File: ddpcm.py Project: wmizukami/pyscf

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)

Example #2

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)

Example #3

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)