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.chkfile import load
from pyscf.lib.chkfile import dump, save
from pyscf.lib.chkfile import load_mol, save_mol


[docs]def load_mcscf(chkfile): return load_mol(chkfile), load(chkfile, 'mcscf')
[docs]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 ci_vector is None: ci_vector = mc.ci if h5py.is_hdf5(chkfile): fh5 = h5py.File(chkfile, 'a') if key in fh5: del(fh5[key]) else: fh5 = h5py.File(chkfile, 'w') if 'mol' not in fh5: fh5['mol'] = mc.mol.dumps() elif overwrite_mol: del(fh5['mol']) fh5['mol'] = mc.mol.dumps() fh5[key+'/mo_coeff'] = mo_coeff def store(subkey, val): if val is not None: fh5[key+'/'+subkey] = val store('e_tot', e_tot) store('e_cas', e_cas) store('ci', ci_vector) store('ncore', ncore) store('ncas', ncas) store('mo_occ', mo_occ) store('mo_energy', mo_energy) store('casdm1', casdm1) fh5.close()