Lines Matching refs:pmol

60     pmol = reference_mol(mol, minao)
69         s2 = numpy.asarray(pmol.pbc_intor('int1e_ovlp', hermi=1, kpts=kpts))
70         s12 = numpy.asarray(pbcgto.cell.intor_cross('int1e_ovlp', mol, pmol, kpts=kpts))
75         s2 = pmol.intor_symmetric('int1e_ovlp')
77         s12 = gto.mole.intor_cross('int1e_ovlp', mol, pmol)
113     pmol = mol.copy()
114     atoms = [atom for atom in gto.format_atom(pmol.atom, unit=1)]
116     pmol.atom = [atom for atom in atoms if not is_ghost_atom(atom[0])]
117     if len(pmol.atom) != len(atoms):
121     if getattr(pmol, 'rcut', None) is not None:
122         pmol.rcut = None
123     pmol.build(False, False, basis=minao)
124     return pmol
138     pmol = reference_mol(mol)
152         return scf.hf.mulliken_pop(pmol, dm, s_iao, verbose)
156         return scf.uhf.mulliken_pop(pmol, dm, s_iao, verbose)