# Copyright 2014-2018 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.

import unittest
import numpy as np
import pyscf.dft
from pyscf import lib
from pyscf.pbc import gto as pbcgto
from pyscf.pbc import tools
from pyscf.pbc.dft import gen_grid
from pyscf.pbc.dft import numint
from pyscf.pbc.gto import pseudo
from pyscf.pbc.gto.pseudo import pp_int


def get_pp_loc_part2(cell, kpt=np.zeros(3)):
    coords = gen_grid.gen_uniform_grids(cell)
    aoR = numint.eval_ao(cell, coords, kpt)
    nao = cell.nao_nr()

    SI = cell.get_SI()
    G = lib.norm(cell.Gv, axis=1)
    vlocG = np.zeros((cell.natm,len(G)))
    for ia in range(cell.natm):
        Zia = cell.atom_charge(ia)
        symb = cell.atom_symbol(ia)
        if symb not in cell._pseudo:
            vlocG[ia] = 0
            continue
        pp = cell._pseudo[symb]