ergo
|
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 DENSITY_PROJECTION 00029 #define DENSITY_PROJECTION 00030 00031 #include "basisinfo.h" 00032 #include "matrix_typedefs.h" 00033 00034 00055 int load_density_and_project_full(const char *densityFileName, 00056 int noOfDensityMatrices, 00057 const IntegralInfo* integralInfo, 00058 const BasisInfoStruct & basisInfo, 00059 ergo_real** densityMatrixList, 00060 int do_purification, 00061 const int* noOfElectronsList, 00062 ergo_real electronic_temperature); 00063 00064 00110 int 00111 load_density_and_project_sparse(const char *densityFileName, 00112 int noOfDensityMatrices, 00113 const IntegralInfo* integralInfo, 00114 const BasisInfoStruct & basisInfo, 00115 symmMatrix & S_symm, 00116 symmMatrix** densityMatrixList, 00117 const int* noOfElectronsList, 00118 mat::SizesAndBlocks matrix_size_block_info, 00119 std::vector<int> const & matrixPermutationVec, 00120 ergo_real sparse_threshold, 00121 triangMatrix & invCholFactor, 00122 ergo_real invCholFactor_euclnorm, 00123 ergo_real gap_expected_lower_bound, 00124 ergo_real purification_eigvalue_err_limit, 00125 ergo_real purification_subspace_err_limit, 00126 mat::normType const purification_truncation_norm, 00127 int purification_maxmul, 00128 int purification_create_m_files, 00129 int use_diagonalization, 00130 int use_diag_on_error, 00131 int purification_ignore_failure, 00132 int purification_use_rand_perturbation_for_alleigsint, 00133 ergo_real electronic_temperature); 00134 00135 00136 00137 00138 #endif /* DENSITY_PROJECTION */