ergo
integrals_2el_util_funcs.h
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1 /* Ergo, version 3.4, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2014 Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek.
4  *
5  * This program is free software: you can redistribute it and/or modify
6  * it under the terms of the GNU General Public License as published by
7  * the Free Software Foundation, either version 3 of the License, or
8  * (at your option) any later version.
9  *
10  * This program is distributed in the hope that it will be useful,
11  * but WITHOUT ANY WARRANTY; without even the implied warranty of
12  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13  * GNU General Public License for more details.
14  *
15  * You should have received a copy of the GNU General Public License
16  * along with this program. If not, see <http://www.gnu.org/licenses/>.
17  *
18  * Primary academic reference:
19  * Kohn−Sham Density Functional Theory Electronic Structure Calculations
20  * with Linearly Scaling Computational Time and Memory Usage,
21  * Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek,
22  * J. Chem. Theory Comput. 7, 340 (2011),
23  * <http://dx.doi.org/10.1021/ct100611z>
24  *
25  * For further information about Ergo, see <http://www.ergoscf.org>.
26  */
27 #include "simple_sparse_mat.h"
28 
29 void do_summedIntegralList_contribs_std(const i_j_val_struct* conv_mat_1_sp, int conv_mat_1_sp_nnz,
30  const i_j_val_struct* conv_mat_2_sp, int conv_mat_2_sp_nnz,
31  int noOfMonomials_1, int noOfMonomials_2,
32  const ergo_real* primitiveIntegralList,
33  int noOfBasisFuncPairs_1, int noOfBasisFuncPairs_2,
34  ergo_real* summedIntegralList);
35 
36 void do_summedIntegralList_contribs_self(const i_j_val_struct* conv_mat_1_sp, int conv_mat_1_sp_nnz,
37  const i_j_val_struct* conv_mat_2_sp, int conv_mat_2_sp_nnz,
38  int noOfMonomials_1, int noOfMonomials_2,
39  const ergo_real* primitiveIntegralList,
40  int noOfBasisFuncPairs_1, int noOfBasisFuncPairs_2,
41  ergo_real* summedIntegralList);
double ergo_real
Definition: realtype.h:53
Definition: simple_sparse_mat.h:32
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:70
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:328