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 00037 #ifndef INTEGRALS_2EL_J_HEADER 00038 #define INTEGRALS_2EL_J_HEADER 00039 00040 00041 #include "basisinfo.h" 00042 #include "integrals_2el.h" 00043 #include "basis_func_pair_list.h" 00044 00045 00046 int 00047 compute_J_by_boxes(const BasisInfoStruct & basisInfo, 00048 const IntegralInfo & integralInfo, 00049 const JK::Params& J_K_params, 00050 ergo_real* J, 00051 const ergo_real* dens); 00052 00053 int 00054 compute_J_by_boxes_nosymm(const BasisInfoStruct & basisInfo, 00055 const IntegralInfo & integralInfo, 00056 const JK::Params& J_K_params, 00057 ergo_real* J, 00058 const ergo_real* dens); 00059 00060 int 00061 compute_J_by_boxes_linear(const BasisInfoStruct & basisInfo, 00062 const IntegralInfo & integralInfo, 00063 const JK::Params& J_K_params, 00064 const basis_func_index_pair_struct* basisFuncIndexPairList, 00065 int basisFuncIndexPairCount, 00066 const ergo_real* D_list, 00067 ergo_real* result_J_list, 00068 int noOfBasisFuncIndexPairs); 00069 00070 00071 #endif