integrals_2el_layer.h

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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  * Kohn−Sham 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

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