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 INTEGRAL_MATRIX_WRAPPERS_HEADER 00029 #define INTEGRAL_MATRIX_WRAPPERS_HEADER 00030 00031 #include "basisinfo.h" 00032 #include "matrix_typedefs.h" 00033 #include "integrals_2el.h" 00034 00035 00036 int 00037 compute_V_sparse(const BasisInfoStruct& basisInfo, 00038 const IntegralInfo& integralInfo, 00039 const Molecule& molecule, 00040 ergo_real threshold, 00041 ergo_real boxSize, 00042 symmMatrix & V, 00043 std::vector<int> const & permutationHML); 00044 00045 00046 int 00047 compute_overlap_matrix_sparse(const BasisInfoStruct& basisInfo, 00048 symmMatrix & S_symm, 00049 std::vector<int> const & permutationHML); 00050 00051 00052 int 00053 compute_operator_matrix_sparse_symm(const BasisInfoStruct& basisInfo, 00054 int pow_x, 00055 int pow_y, 00056 int pow_z, 00057 symmMatrix & A_symm, 00058 std::vector<int> const & permutationHML); 00059 00060 00061 int 00062 compute_J_by_boxes_sparse(const BasisInfoStruct& basisInfo, 00063 const IntegralInfo& integralInfo, 00064 const JK::Params& J_K_params, 00065 symmMatrix & J, 00066 const symmMatrix & densityMatrix_sparse, 00067 std::vector<int> const & permutationHML); 00068 00069 00070 int 00071 compute_K_by_boxes_sparse(const BasisInfoStruct& basisInfo, 00072 const IntegralInfo& integralInfo, 00073 const JK::ExchWeights & CAM_params, 00074 const JK::Params& J_K_params, 00075 symmMatrix & K, 00076 symmMatrix & densityMatrix_sparse, 00077 std::vector<int> const & permutationHML, 00078 std::vector<int> const & inversePermutationHML); 00079 00080 int 00081 compute_K_by_boxes_sparse_nosymm(const BasisInfoStruct& basisInfo, 00082 const IntegralInfo& integralInfo, 00083 const JK::ExchWeights & CAM_params, 00084 const JK::Params& J_K_params, 00085 normalMatrix & K, 00086 normalMatrix & densityMatrix_sparse, 00087 std::vector<int> const & permutationHML, 00088 std::vector<int> const & inversePermutationHML); 00089 00090 00091 #endif