#!/usr/bin/env python
# Copyright 2021-2024 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.
#
# Author: Xing Zhang <zhangxing.nju@gmail.com>
#
import ctypes
import numpy as np
from pyscf import __config__
from pyscf import lib
from pyscf.lib import logger
from pyscf.grad import rhf as mol_rhf
from pyscf.grad.rhf import _write
from pyscf.pbc.gto.pseudo import pp_int
from pyscf.pbc.lib.kpts_helper import gamma_point
SCREEN_VHF_DM_CONTRA = getattr(__config__, 'pbc_rhf_grad_screen_vhf_dm_contract', True)
libpbc = lib.load_library('libpbc')
[docs]
def grad_elec(mf_grad, mo_energy=None, mo_coeff=None, mo_occ=None,
atmlst=None, kpt=np.zeros(3)):
mf = mf_grad.base
mol = mf_grad.mol
if mo_energy is None: mo_energy = mf.mo_energy
if mo_occ is None: mo_occ = mf.mo_occ
if mo_coeff is None: mo_coeff = mf.mo_coeff
log = logger.Logger(mf_grad.stdout, mf_grad.verbose)
s1 = mf_grad.get_ovlp(mol, kpt)
dm0 = mf.make_rdm1(mo_coeff, mo_occ)
t0 = (logger.process_clock(), logger.perf_counter())
log.debug('Computing Gradients of NR-HF Coulomb repulsion')
vhf = mf_grad.get_veff(mol, dm0, kpt)
log.timer('gradients of 2e part', *t0)
dme0 = mf_grad.make_rdm1e(mo_energy, mo_coeff, mo_occ)
if atmlst is None:
atmlst = range(mol.natm)
de = 0
if gamma_point(kpt):
de = mf.with_df.vpploc_part1_nuc_grad(dm0, kpts=kpt.reshape(-1,3))
de += pp_int.vpploc_part2_nuc_grad(mol, dm0)
de += pp_int.vppnl_nuc_grad(mol, dm0)
h1ao = -mol.pbc_intor('int1e_ipkin', kpt=kpt)
if getattr(mf.with_df, 'vpplocG_part1', None) is None:
h1ao += -mf.with_df.get_vpploc_part1_ip1(kpts=kpt.reshape(-1,3))
de += _contract_vhf_dm(mf_grad, np.add(h1ao, vhf), dm0) * 2
de += _contract_vhf_dm(mf_grad, s1, dme0) * -2
h1ao = s1 = vhf = dm0 = dme0 = None
de = de[atmlst]
else:
raise NotImplementedError
for k, ia in enumerate(atmlst):
de[k] += mf_grad.extra_force(ia, locals())
if log.verbose >= logger.DEBUG:
log.debug('gradients of electronic part')
_write(log, mol, de, atmlst)
return de
def _contract_vhf_dm(mf_grad, vhf, dm, comp=3, atmlst=None,
screen=SCREEN_VHF_DM_CONTRA):
from pyscf.gto.mole import ao_loc_nr, ATOM_OF
from pyscf.pbc.gto import build_neighbor_list_for_shlpairs, free_neighbor_list
t0 = (logger.process_clock(), logger.perf_counter())
mol = mf_grad.mol
natm = mol.natm
nbas = mol.nbas
shls_slice = np.asarray([0,nbas,0,nbas], order="C", dtype=np.int32)
ao_loc = np.asarray(ao_loc_nr(mol), order="C", dtype=np.int32)
shls_atm = np.asarray(mol._bas[:,ATOM_OF].copy(), order="C", dtype=np.int32)
de = np.zeros((natm,comp), order="C")
vhf = np.asarray(vhf, order="C")
dm = np.asarray(dm, order="C")
if screen:
neighbor_list = build_neighbor_list_for_shlpairs(mol)
else:
neighbor_list = lib.c_null_ptr()
func = getattr(libpbc, "contract_vhf_dm", None)
try:
func(de.ctypes.data_as(ctypes.c_void_p),
vhf.ctypes.data_as(ctypes.c_void_p),
dm.ctypes.data_as(ctypes.c_void_p),
ctypes.byref(neighbor_list),
shls_slice.ctypes.data_as(ctypes.c_void_p),
ao_loc.ctypes.data_as(ctypes.c_void_p),
shls_atm.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(comp), ctypes.c_int(natm),
ctypes.c_int(nbas))
except RuntimeError:
raise
free_neighbor_list(neighbor_list)
if atmlst is not None:
de = de[atmlst]
logger.timer(mf_grad, '_contract_vhf_dm', *t0)
return de
[docs]
def get_ovlp(cell, kpt=np.zeros(3)):
return -cell.pbc_intor('int1e_ipovlp', kpt=kpt)
[docs]
def get_veff(mf_grad, mol, dm, kpt=np.zeros(3)):
mf = mf_grad.base
mydf = mf.with_df
xc_code = getattr(mf, 'xc', None)
kpts = kpt.reshape(-1,3)
return -mydf.get_veff_ip1(dm, xc_code=xc_code, kpts=kpts)
[docs]
def grad_nuc(cell, atmlst=None, ew_eta=None, ew_cut=None):
from pyscf.pbc.gto import ewald_methods
t0 = (logger.process_clock(), logger.perf_counter())
grad = ewald_methods.ewald_nuc_grad(cell, ew_eta, ew_cut)
if atmlst is not None:
grad = grad[atmlst]
logger.timer(cell, 'nuclear gradient', *t0)
return grad
[docs]
class GradientsBase(mol_rhf.GradientsBase):
'''Base class for Gamma-point nuclear gradient'''
[docs]
def grad_nuc(self, mol=None, atmlst=None):
if mol is None: mol = self.mol
return grad_nuc(mol, atmlst)
[docs]
def get_ovlp(self, mol=None, kpt=np.zeros(3)):
if mol is None:
mol = self.mol
return get_ovlp(mol, kpt)
[docs]
class Gradients(GradientsBase):
'''Non-relativistic Gamma-point restricted Hartree-Fock gradients'''
[docs]
def get_veff(self, mol=None, dm=None, kpt=np.zeros(3)):
if mol is None: mol = self.mol
if dm is None: dm = self.base.make_rdm1()
return get_veff(self, mol, dm, kpt)
make_rdm1e = mol_rhf.Gradients.make_rdm1e
grad_elec = grad_elec
