Source code for pyscf.pbc.df.rsdf_jk

#!/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.
#
# Author: Hong-Zhou Ye <hzyechem@gmail.com>
#

import numpy



def density_fit(mf, auxbasis=None, mesh=None, with_df=None):
    '''Generate density-fitting SCF object

    Args:
        auxbasis : str or basis dict
            Same format to the input attribute mol.basis.  If auxbasis is
            None, auxiliary basis based on AO basis (if possible) or
            even-tempered Gaussian basis will be used.
        mesh : tuple
            number of grids in each direction
        with_df : DF object
    '''
    from pyscf.pbc.df import rsdf
    if with_df is None:
        if getattr(mf, 'kpts', None) is not None:
            kpts = mf.kpts
        else:
            kpts = numpy.reshape(mf.kpt, (1,3))

        kpts = getattr(kpts, 'kpts', kpts)
        with_df = rsdf.RSDF(mf.cell, kpts)
        with_df.max_memory = mf.max_memory
        with_df.stdout = mf.stdout
        with_df.verbose = mf.verbose
        with_df.auxbasis = auxbasis
        if mesh is not None:
            with_df.mesh = mesh

    mf = mf.copy()
    mf.with_df = with_df
    mf._eri = None
    return mf