densfromf_general.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 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

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