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 integrals_2el.h 31 32 @brief Parameters related to integral evaluation. 33 34 @author: Elias Rudberg <em>responsible</em> 35 */ 36 37 #ifndef INTEGRALS_2EL_HEADER 38 #define INTEGRALS_2EL_HEADER 39 40 #include "basisinfo.h" 41 42 namespace JK { 43 44 struct Params 45 { 46 int use_naive_fockmat_constr; 47 ergo_real threshold_J; 48 ergo_real threshold_K; 49 ergo_real multipole_threshold_factor; 50 int use_differential_density; 51 int use_fmm; 52 ergo_real fmm_box_size; 53 int fmm_no_of_branches; 54 ergo_real fmm_branch_splitter_extent_1; 55 ergo_real fmm_branch_splitter_extent_2; 56 ergo_real fmm_branch_splitter_extent_3; 57 ergo_real fmm_branch_splitter_extent_4; 58 ergo_real fmm_branch_splitter_extent_5; 59 ergo_real exchange_box_size; 60 int noOfThreads_J; 61 int noOfThreads_K; 62 ParamsParams63 Params() : use_naive_fockmat_constr(0), 64 threshold_J(1e-12), 65 threshold_K(1e-12), 66 multipole_threshold_factor(1), 67 use_differential_density(0), 68 use_fmm(1), 69 fmm_box_size(5.0), 70 fmm_no_of_branches(0), 71 fmm_branch_splitter_extent_1(0), 72 fmm_branch_splitter_extent_2(0), 73 fmm_branch_splitter_extent_3(0), 74 fmm_branch_splitter_extent_4(0), 75 fmm_branch_splitter_extent_5(0), 76 exchange_box_size(5.0), 77 noOfThreads_J(1), 78 noOfThreads_K(1) 79 {} 80 81 }; 82 83 } 84 85 #endif 86