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 DENSFROMFGENERALHEADER 00029 #define DENSFROMFGENERALHEADER 00030 00031 #include "realtype.h" 00032 #include "matrix_typedefs.h" 00033 00034 int get_dens_from_fock_general(int n, 00035 int noOfOccupiedOrbs, 00036 int use_diagonalization, 00037 int use_diag_if_puri_fail, 00038 ergo_real electronicTemperature, 00039 symmMatrix & resultDens, 00040 ergo_real factor, 00041 symmMatrix & Finput, 00042 intervalType & homoInterval_Finput, 00044 intervalType & lumoInterval_Finput, 00046 symmMatrix & overlapMatrix, 00047 triangMatrix const & invCholFactor, 00048 ergo_real invCholFactor_euclnorm, 00049 ergo_real gap_expected_lower_bound, 00050 mat::SizesAndBlocks const & matrixSizesAndBlocks, 00051 symmMatrix & F_ort_prev, 00054 intervalType & homoInterval_F_ort_prev, 00057 intervalType & lumoInterval_F_ort_prev, 00060 ergo_real eigvalueErrorLimit, 00061 ergo_real subspaceErrorLimit, 00063 mat::normType const truncationNormPurification, 00064 int maxMul, 00065 int create_m_files, 00066 int ignore_purification_failure, 00067 int use_rand_perturbation_for_alleigsint, 00068 std::string stats_prefix, 00069 std::map<std::string, double> & puri_stats, 00070 int do_sparsity_investigation, 00071 int sparsity_plots_resolution_m, 00072 int do_comparison_to_simple_purification, 00073 generalVector * eigVecLUMO = 0, 00074 generalVector * eigVecHOMO = 0 00075 ); 00076 00077 #endif