density_projection.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 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 */

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