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_explicit.h 31 32 @brief Code for explicit computation of 4-index 2-electron 33 integrals. 34 35 @author: Elias Rudberg <em>responsible</em> 36 */ 37 38 #ifndef INTEGRALS_2EL_EXPLICIT_HEADER 39 #define INTEGRALS_2EL_EXPLICIT_HEADER 40 41 42 #include "basisinfo.h" 43 44 ergo_real do_2e_integral(int mu, 45 int nu, 46 int la, 47 int si, 48 const BasisInfoStruct & basisInfo, 49 const IntegralInfo & integralInfo); 50 51 ergo_real do_2e_integral_general(int mu, 52 int nu, 53 int la, 54 int si, 55 const BasisInfoStruct & basisInfo_mu, 56 const BasisInfoStruct & basisInfo_nu, 57 const BasisInfoStruct & basisInfo_la, 58 const BasisInfoStruct & basisInfo_si, 59 const IntegralInfo & integralInfo); 60 61 int compute_2e_matrix_list_explicit(const BasisInfoStruct & basisInfo, 62 const IntegralInfo & integralInfo, 63 ergo_real** resultList, 64 ergo_real** densList, 65 int noOfMatrices, 66 ergo_real threshold); 67 68 int compute_2e_matrix_simple(const BasisInfoStruct & basisInfo, 69 const IntegralInfo & integralInfo, 70 ergo_real hf_weight, 71 ergo_real* result, 72 const ergo_real* dens); 73 74 75 #endif /* INTEGRALS_2EL_EXPLICIT_HEADER */ 76