00001 /* Ergo, version 3.7, a program for linear scaling electronic structure 00002 * calculations. 00003 * Copyright (C) 2018 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, 00004 * and Anastasia Kruchinina. 00005 * 00006 * This program is free software: you can redistribute it and/or modify 00007 * it under the terms of the GNU General Public License as published by 00008 * the Free Software Foundation, either version 3 of the License, or 00009 * (at your option) any later version. 00010 * 00011 * This program is distributed in the hope that it will be useful, 00012 * but WITHOUT ANY WARRANTY; without even the implied warranty of 00013 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 00014 * GNU General Public License for more details. 00015 * 00016 * You should have received a copy of the GNU General Public License 00017 * along with this program. If not, see <http://www.gnu.org/licenses/>. 00018 * 00019 * Primary academic reference: 00020 * Ergo: An open-source program for linear-scaling electronic structure 00021 * calculations, 00022 * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia 00023 * Kruchinina, 00024 * SoftwareX 7, 107 (2018), 00025 * <http://dx.doi.org/10.1016/j.softx.2018.03.005> 00026 * 00027 * For further information about Ergo, see <http://www.ergoscf.org>. 00028 */ 00029 00038 #include "simple_sparse_mat.h" 00039 00040 void do_summedIntegralList_contribs_std(const i_j_val_struct* conv_mat_1_sp, int conv_mat_1_sp_nnz, 00041 const i_j_val_struct* conv_mat_2_sp, int conv_mat_2_sp_nnz, 00042 int noOfMonomials_1, int noOfMonomials_2, 00043 const ergo_real* primitiveIntegralList, 00044 int noOfBasisFuncPairs_1, int noOfBasisFuncPairs_2, 00045 ergo_real* summedIntegralList); 00046 00047 void do_summedIntegralList_contribs_self(const i_j_val_struct* conv_mat_1_sp, int conv_mat_1_sp_nnz, 00048 const i_j_val_struct* conv_mat_2_sp, int conv_mat_2_sp_nnz, 00049 int noOfMonomials_1, int noOfMonomials_2, 00050 const ergo_real* primitiveIntegralList, 00051 int noOfBasisFuncPairs_1, int noOfBasisFuncPairs_2, 00052 ergo_real* summedIntegralList);