#!/usr/bin/env python
# Copyright 2014-2023 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 numpy as np
from pyscf import __config__
from pyscf import lib
from pyscf.lib import logger
from pyscf.pbc.dft import krkspu, krks_ksymm
from pyscf.pbc.lib import kpts as libkpts
[docs]
def get_veff(ks, cell=None, dm=None, dm_last=0, vhf_last=0, hermi=1,
kpts=None, kpts_band=None):
"""
Coulomb + XC functional + Hubbard U terms.
.. note::
This is a replica of pyscf.dft.rks.get_veff with kpts added.
This function will change the ks object.
Args:
ks : an instance of :class:`RKS`
XC functional are controlled by ks.xc attribute. Attribute
ks.grids might be initialized.
dm : ndarray or list of ndarrays
A density matrix or a list of density matrices
Returns:
Veff : ``(nkpts, nao, nao)`` or ``(*, nkpts, nao, nao)`` ndarray
Veff = J + Vxc + V_U.
"""
if cell is None: cell = ks.cell
if dm is None: dm = ks.make_rdm1()
if kpts is None: kpts = ks.kpts
# J + V_xc
vxc = krks_ksymm.get_veff(ks, cell, dm, dm_last=dm_last, vhf_last=vhf_last,
hermi=hermi, kpts=kpts, kpts_band=kpts_band)
return krkspu._add_Vhubbard(vxc, ks, dm, kpts)
[docs]
@lib.with_doc(krkspu.KRKSpU.__doc__)
class KsymAdaptedKRKSpU(krks_ksymm.KRKS):
get_veff = get_veff
energy_elec = krkspu.energy_elec
to_hf = lib.invalid_method('to_hf')
@lib.with_doc(krkspu.KRKSpU.__init__.__doc__)
def __init__(self, cell, kpts=libkpts.KPoints(), xc='LDA,VWN',
exxdiv=getattr(__config__, 'pbc_scf_SCF_exxdiv', 'ewald'),
U_idx=[], U_val=[], C_ao_lo='minao', minao_ref='MINAO', **kwargs):
krkspu.KRKSpU.__init__(self, cell, kpts=kpts, xc=xc, exxdiv=exxdiv,
U_idx=U_idx, U_val=U_val, C_ao_lo=C_ao_lo,
minao_ref=minao_ref, **kwargs)
KRKSpU = KsymAdaptedKRKSpU
