ergo
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00001 /* Ergo, version 3.2, a program for linear scaling electronic structure 00002 * calculations. 00003 * Copyright (C) 2012 Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek. 00004 * 00005 * This program is free software: you can redistribute it and/or modify 00006 * it under the terms of the GNU General Public License as published by 00007 * the Free Software Foundation, either version 3 of the License, or 00008 * (at your option) any later version. 00009 * 00010 * This program is distributed in the hope that it will be useful, 00011 * but WITHOUT ANY WARRANTY; without even the implied warranty of 00012 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 00013 * GNU General Public License for more details. 00014 * 00015 * You should have received a copy of the GNU General Public License 00016 * along with this program. If not, see <http://www.gnu.org/licenses/>. 00017 * 00018 * Primary academic reference: 00019 * KohnâSham Density Functional Theory Electronic Structure Calculations 00020 * with Linearly Scaling Computational Time and Memory Usage, 00021 * Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek, 00022 * J. Chem. Theory Comput. 7, 340 (2011), 00023 * <http://dx.doi.org/10.1021/ct100611z> 00024 * 00025 * For further information about Ergo, see <http://www.ergoscf.org>. 00026 */ 00027 00028 #ifndef INTEGRALS_2EL_LAYER_HEADER 00029 #define INTEGRALS_2EL_LAYER_HEADER 00030 00031 #include "integral_info.h" 00032 #include "basisinfo.h" 00033 #include "integrals_2el.h" 00034 #include "densityfitting.h" 00035 00036 00037 int compute_2e_matrix_list(const BasisInfoStruct & basisInfo, 00038 const IntegralInfo* integralInfo, 00039 const JK::ExchWeights & CAM_params, 00040 ergo_real** resultList, 00041 ergo_real** densList, 00042 int noOfMatrices, 00043 const JK::Params& J_K_params); 00044 00045 int compute_2e_matrix_list_difden(const BasisInfoStruct & basisInfo, 00046 const IntegralInfo* integralInfo, 00047 const JK::ExchWeights & CAM_params, 00048 ergo_real** resultList, 00049 ergo_real** densList, 00050 int noOfMatrices, 00051 const JK::Params& J_K_params); 00052 00053 int compute_2e_matrix_exchange(const BasisInfoStruct & basisInfo, 00054 const IntegralInfo* integralInfo, 00055 const JK::ExchWeights & CAM_params, 00056 ergo_real* K, 00057 ergo_real* dens, 00058 ergo_real threshold); 00059 00060 int compute_2e_matrices_exchange(const BasisInfoStruct & basisInfo, 00061 const IntegralInfo* integralInfo, 00062 const JK::ExchWeights & CAM_params, 00063 int noOfMatrices, 00064 ergo_real** K_list, 00065 ergo_real** D_list, 00066 ergo_real threshold); 00067 00068 int compute_2e_matrix_coulomb(const BasisInfoStruct & basisInfo, 00069 const BasisInfoStruct & basisInfoDensFit, 00070 const IntegralInfo* integralInfo, 00071 ergo_real* J, 00072 ergo_real* dens, 00073 const JK::Params& J_K_params, 00074 DensfitData* U_inverse); 00075 00076 00077 00078 #endif