1 /* Ergo, version 3.8, a program for linear scaling electronic structure 2 * calculations. 3 * Copyright (C) 2019 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 30 /** @file basis_func_pair_list.h 31 32 @brief Functions for setting up lists of non-negligible basis 33 function pairs, for 2-electron integrals. 34 35 @author: Elias Rudberg <em>responsible</em> 36 */ 37 38 #ifndef BASIS_FUNC_PAIR_LIST_HEADER 39 #define BASIS_FUNC_PAIR_LIST_HEADER 40 41 #include <vector> 42 43 #include "realtype.h" 44 #include "integral_info.h" 45 #include "basisinfo.h" 46 47 typedef struct 48 { 49 int index_1; 50 int index_2; 51 } basis_func_index_pair_struct; 52 53 int 54 get_basis_func_pair_list_2el(const BasisInfoStruct & basisInfo, 55 const IntegralInfo & integralInfo, 56 ergo_real threshold, 57 ergo_real maxDensityMatrixElement, 58 std::vector<basis_func_index_pair_struct> & resultList); 59 60 61 #endif 62