Source code for pyscf.df.grad.uhf

#!/usr/bin/env python
#
# This code was copied from the data generation program of Tencent Alchemy
# project (https://github.com/tencent-alchemy).
#
#
# #
# # Copyright 2019 Tencent America LLC. 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: Qiming Sun <osirpt.sun@gmail.com>
# #


from pyscf import lib
from pyscf.lib import logger
from pyscf.grad import uhf as uhf_grad
from pyscf.df.grad import rhf as df_rhf_grad


[docs]class Gradients(uhf_grad.Gradients): '''Unrestricted density-fitting Hartree-Fock gradients''' def __init__(self, mf): # Whether to include the response of DF auxiliary basis when computing # nuclear gradients of J/K matrices self.auxbasis_response = True uhf_grad.Gradients.__init__(self, mf) get_jk = df_rhf_grad.get_jk
[docs] def get_j(self, mol=None, dm=None, hermi=0): return self.get_jk(mol, dm, with_k=False)[0]
[docs] def get_k(self, mol=None, dm=None, hermi=0): return self.get_jk(mol, dm, with_j=False)[1]
[docs] def get_veff(self, mol=None, dm=None): vj, vk = self.get_jk(mol, dm) vhf = vj[0]+vj[1] - vk if self.auxbasis_response: e1_aux = vj.aux - vk.aux logger.debug1(self, 'sum(auxbasis response) %s', e1_aux.sum(axis=0)) vhf = lib.tag_array(vhf, aux=e1_aux) return vhf
[docs] def extra_force(self, atom_id, envs): if self.auxbasis_response: return envs['vhf'].aux[atom_id] else: return 0
Grad = Gradients if __name__ == '__main__': from pyscf import gto from pyscf import scf mol = gto.Mole() mol.atom = [ ['O' , (0. , 0. , 0.)], [1 , (0. , -0.757 , 0.587)], [1 , (0. , 0.757 , 0.587)] ] mol.basis = '631g' mol.spin = 2 mol.build() mf = scf.UHF(mol).density_fit() mf.conv_tol = 1e-14 e0 = mf.scf() g = Gradients(mf).set(auxbasis_response=False).kernel() print(lib.finger(g) - -0.19670644982746546) g = Gradients(mf).kernel() print(lib.finger(g) - -0.19660674423263175) # O 0.0000000000 -0.0000000000 0.1236878122 # H -0.0000000000 0.0970412174 -0.0618439061 # H 0.0000000000 -0.0970412174 -0.0618439061 mfs = mf.as_scanner() e1 = mfs([['O' , (0. , 0. , 0.001)], [1 , (0. , -0.757 , 0.587)], [1 , (0. , 0.757 , 0.587)] ]) e2 = mfs([['O' , (0. , 0. ,-0.001)], [1 , (0. , -0.757 , 0.587)], [1 , (0. , 0.757 , 0.587)] ]) print((e1-e2)/0.002*lib.param.BOHR)