Source code for pyscf.mcscf.chkfile

#!/usr/bin/env python
# Copyright 2014-2020 The PySCF Developers. All Rights Reserved.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
#     http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
# Contributor(s):
# - Wirawan Purwanto
# - Qiming Sun <osirpt.sun@gmail.com>
#
#

import h5py
from pyscf.lib import H5FileWrap
from pyscf.lib.chkfile import load, load_mol, dump
from pyscf.mcscf.addons import StateAverageMixFCISolver




def load_mcscf(chkfile):
    return load_mol(chkfile), load(chkfile, "mcscf")





def dump_mcscf(
    mc,
    chkfile=None,
    key="mcscf",
    e_tot=None,
    mo_coeff=None,
    ncore=None,
    ncas=None,
    mo_occ=None,
    mo_energy=None,
    e_cas=None,
    ci_vector=None,
    casdm1=None,
    overwrite_mol=True,
):
    """Save CASCI/CASSCF calculation results or intermediates in chkfile."""
    if chkfile is None:
        chkfile = mc.chkfile
    if ncore is None:
        ncore = mc.ncore
    if ncas is None:
        ncas = mc.ncas
    if e_tot is None:
        e_tot = mc.e_tot
    if e_cas is None:
        e_cas = mc.e_cas
    if mo_coeff is None:
        mo_coeff = mc.mo_coeff
    if mo_occ is None:
        mo_occ = mc.mo_occ
    if mo_energy is None:
        mo_energy = mc.mo_energy
    # if ci_vector is None: ci_vector = mc.ci

    if h5py.is_hdf5(chkfile):
        mode = "a"
    else:
        mode = "w"

    mixed_ci = (
        isinstance(mc.fcisolver, StateAverageMixFCISolver) and ci_vector is not None
    )

    with H5FileWrap(chkfile, mode) as fh5:
        if mode == "a":
            if key in fh5:
                del fh5[key]

        if "mol" not in fh5:
            fh5["mol"] = mc.mol.dumps()
        elif overwrite_mol:
            del fh5["mol"]
            fh5["mol"] = mc.mol.dumps()

        def store(subkey, val):
            if val is not None:
                fh5[key + "/" + subkey] = val

        store("mo_coeff", mo_coeff)
        store("e_tot", e_tot)
        store("e_cas", e_cas)
        store("ncore", ncore)
        store("ncas", ncas)
        store("mo_occ", mo_occ)
        store("mo_energy", mo_energy)
        store("casdm1", casdm1)

        if not mixed_ci:
            store("ci", ci_vector)

    if mixed_ci:
        dump(chkfile, "mcscf/ci", ci_vector)