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_layer.h 31 32 @brief Functions for computing dense Coulomb and HF exchange 33 matrices. 34 35 @author: Elias Rudberg <em>responsible</em> 36 */ 37 38 #ifndef INTEGRALS_2EL_LAYER_HEADER 39 #define INTEGRALS_2EL_LAYER_HEADER 40 41 #include "integral_info.h" 42 #include "basisinfo.h" 43 #include "integrals_2el.h" 44 45 int compute_2e_matrix_exchange(const BasisInfoStruct & basisInfo, 46 const IntegralInfo & integralInfo, 47 const JK::ExchWeights & CAM_params, 48 ergo_real* K, 49 ergo_real* dens, 50 ergo_real threshold); 51 52 int compute_2e_matrix_coulomb(const BasisInfoStruct & basisInfo, 53 const IntegralInfo & integralInfo, 54 ergo_real* J, 55 ergo_real* dens, 56 const JK::Params& J_K_params); 57 58 #endif 59