#!/usr/bin/env python
# Copyright 2014-2022 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.
#
# Lahh dee dah
'''
Multi-configuration pair-density functional theory
==================================================
Simple usage::
>>> from pyscf import gto, scf, mcpdft
>>> mol = gto.M(atom='N 0 0 0; N 0 0 1', basis='def2-tzvp')
>>> mf = scf.RHF(mol).run ()
>>> mc = mcpdft.CASSCF (mf, 'tPBE', 6, 6)
>>> mc.run()
'''
import copy
from pyscf.mcpdft.mcpdft import get_mcpdft_child_class
from pyscf.mcpdft.otfnal import make_hybrid_fnal as hyb
from pyscf import mcscf, gto
from pyscf.lib import logger
from pyscf.mcscf import mc1step, casci
def _sanity_check_of_mol(mc_or_mf_or_mol):
'''
Sanity check to ensure input is a mol object, not a cell object.
Raises an error for cell objects.
'''
from pyscf.pbc import gto as pbcgto
if isinstance(mc_or_mf_or_mol, (mc1step.CASSCF, casci.CASCI)):
mol = mc_or_mf_or_mol._scf.mol
elif isinstance(mc_or_mf_or_mol, gto.Mole):
mol = mc_or_mf_or_mol
else:
mol = mc_or_mf_or_mol.mol
if isinstance(mol, pbcgto.cell.Cell):
raise NotImplementedError("MCPDFT not implemented for PBC")
# NOTE: As of 02/06/2022, initializing PySCF mcscf classes with a symmetry-enabled molecule
# doesn't work.
def _MCPDFT (mc_class, mc_or_mf_or_mol, ot, ncas, nelecas, ncore=None, frozen=None,
**kwargs):
# Raise an error if mol is a cell object.
_sanity_check_of_mol(mc_or_mf_or_mol)
if isinstance (mc_or_mf_or_mol, (mc1step.CASSCF, casci.CASCI)):
mc0 = mc_or_mf_or_mol
mf_or_mol = mc_or_mf_or_mol._scf
else:
mc0 = None
mf_or_mol = mc_or_mf_or_mol
if isinstance (mf_or_mol, gto.Mole) and mf_or_mol.symmetry:
logger.warn (mf_or_mol,
'Initializing MC-SCF with a symmetry-adapted Mole object may not work!')
if frozen is not None: mc1 = mc_class (mf_or_mol, ncas, nelecas, ncore=ncore, frozen=frozen)
else: mc1 = mc_class (mf_or_mol, ncas, nelecas, ncore=ncore)
mc2 = get_mcpdft_child_class (mc1, ot, **kwargs)
if mc0 is not None:
mc2.verbose = mc0.verbose
mc2.stdout = mc0.stdout
mc2.mo_coeff = mc_or_mf_or_mol.mo_coeff.copy ()
mc2.ci = copy.deepcopy (mc_or_mf_or_mol.ci)
mc2.converged = mc0.converged
return mc2
[docs]
def CASSCFPDFT (mc_or_mf_or_mol, ot, ncas, nelecas, ncore=None, frozen=None,
**kwargs):
return _MCPDFT (mcscf.CASSCF, mc_or_mf_or_mol, ot, ncas, nelecas, ncore=ncore, frozen=frozen,
**kwargs)
[docs]
def CASCIPDFT (mc_or_mf_or_mol, ot, ncas, nelecas, ncore=None, **kwargs):
return _MCPDFT (mcscf.CASCI, mc_or_mf_or_mol, ot, ncas, nelecas, ncore=ncore,
**kwargs)
CASSCF=CASSCFPDFT
CASCI=CASCIPDFT
[docs]
class MultiStateMCPDFTSolver :
pass
# tag
# Monkeypatch for double grad folders
# TODO: more elegant solution
import os
mypath = os.path.dirname (os.path.dirname (os.path.abspath (__file__)))
mygradpath = os.path.join (mypath, 'grad')
from pyscf import grad
grad.__path__.append (mygradpath)
grad.__path__=list(set(grad.__path__))
mydfgradpath = os.path.join (os.path.join (mypath, 'df'), 'grad')
from pyscf.df import grad as df_grad
df_grad.__path__.append (mydfgradpath)
df_grad.__path__=list(set(df_grad.__path__))
mynacpath = os.path.join(mypath, "nac")
from pyscf import nac
nac.__path__.append(mynacpath)
nac.__path__ = list(set(nac.__path__))
