ergo
integrals_2el_util_funcs.h
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1/* Ergo, version 3.8.2, a program for linear scaling electronic structure
2 * calculations.
3 * Copyright (C) 2023 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4 * and Anastasia Kruchinina.
5 *
6 * This program is free software: you can redistribute it and/or modify
7 * it under the terms of the GNU General Public License as published by
8 * the Free Software Foundation, either version 3 of the License, or
9 * (at your option) any later version.
10 *
11 * This program is distributed in the hope that it will be useful,
12 * but WITHOUT ANY WARRANTY; without even the implied warranty of
13 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14 * GNU General Public License for more details.
15 *
16 * You should have received a copy of the GNU General Public License
17 * along with this program. If not, see <http://www.gnu.org/licenses/>.
18 *
19 * Primary academic reference:
20 * Ergo: An open-source program for linear-scaling electronic structure
21 * calculations,
22 * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23 * Kruchinina,
24 * SoftwareX 7, 107 (2018),
25 * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26 *
27 * For further information about Ergo, see <http://www.ergoscf.org>.
28 */
29
37
38#include "simple_sparse_mat.h"
39
40void do_summedIntegralList_contribs_std(const i_j_val_struct* conv_mat_1_sp, int conv_mat_1_sp_nnz,
41 const i_j_val_struct* conv_mat_2_sp, int conv_mat_2_sp_nnz,
42 int noOfMonomials_1, int noOfMonomials_2,
43 const ergo_real* primitiveIntegralList,
44 int noOfBasisFuncPairs_1, int noOfBasisFuncPairs_2,
45 ergo_real* summedIntegralList);
46
47void do_summedIntegralList_contribs_self(const i_j_val_struct* conv_mat_1_sp, int conv_mat_1_sp_nnz,
48 const i_j_val_struct* conv_mat_2_sp, int conv_mat_2_sp_nnz,
49 int noOfMonomials_1, int noOfMonomials_2,
50 const ergo_real* primitiveIntegralList,
51 int noOfBasisFuncPairs_1, int noOfBasisFuncPairs_2,
52 ergo_real* summedIntegralList);
void do_summedIntegralList_contribs_std(const i_j_val_struct *conv_mat_1_sp, int conv_mat_1_sp_nnz, const i_j_val_struct *conv_mat_2_sp, int conv_mat_2_sp_nnz, int noOfMonomials_1, int noOfMonomials_2, const ergo_real *primitiveIntegralList, int noOfBasisFuncPairs_1, int noOfBasisFuncPairs_2, ergo_real *summedIntegralList)
Definition integrals_2el_util_funcs.cc:81
void do_summedIntegralList_contribs_self(const i_j_val_struct *conv_mat_1_sp, int conv_mat_1_sp_nnz, const i_j_val_struct *conv_mat_2_sp, int conv_mat_2_sp_nnz, int noOfMonomials_1, int noOfMonomials_2, const ergo_real *primitiveIntegralList, int noOfBasisFuncPairs_1, int noOfBasisFuncPairs_2, ergo_real *summedIntegralList)
Definition integrals_2el_util_funcs.cc:339
double ergo_real
Definition realtype.h:69
Simple sparse matrix implementation.
Definition simple_sparse_mat.h:42