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_K_HEADER 00038 #define INTEGRALS_2EL_K_HEADER 00039 00040 #include "basisinfo.h" 00041 #include "integrals_2el.h" 00042 #include "csr_matrix.h" 00043 00044 int 00045 compute_K_by_boxes(const BasisInfoStruct & basisInfo, 00046 const IntegralInfo & integralInfo, 00047 const JK::ExchWeights & CAM_params_in, 00048 const JK::Params& J_K_params, 00049 csr_matrix_struct* K_CSR, 00050 csr_matrix_struct* densCSR, 00051 int symmetryFlag); 00052 00053 int 00054 compute_K_by_boxes_dense(const BasisInfoStruct & basisInfo, 00055 const IntegralInfo & integralInfo, 00056 const JK::ExchWeights & CAM_params_in, 00057 const JK::Params& J_K_params, 00058 ergo_real* K_dense, 00059 const ergo_real* D_dense, 00060 int symmetryFlag); 00061 00062 #endif