ergo
densfromf_general.h
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1 /* Ergo, version 3.2, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2012 Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek.
4  *
5  * This program is free software: you can redistribute it and/or modify
6  * it under the terms of the GNU General Public License as published by
7  * the Free Software Foundation, either version 3 of the License, or
8  * (at your option) any later version.
9  *
10  * This program is distributed in the hope that it will be useful,
11  * but WITHOUT ANY WARRANTY; without even the implied warranty of
12  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13  * GNU General Public License for more details.
14  *
15  * You should have received a copy of the GNU General Public License
16  * along with this program. If not, see <http://www.gnu.org/licenses/>.
17  *
18  * Primary academic reference:
19  * Kohn−Sham Density Functional Theory Electronic Structure Calculations
20  * with Linearly Scaling Computational Time and Memory Usage,
21  * Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek,
22  * J. Chem. Theory Comput. 7, 340 (2011),
23  * <http://dx.doi.org/10.1021/ct100611z>
24  *
25  * For further information about Ergo, see <http://www.ergoscf.org>.
26  */
27 
28 #ifndef DENSFROMFGENERALHEADER
29 #define DENSFROMFGENERALHEADER
30 
31 #include "realtype.h"
32 #include "matrix_typedefs.h"
33 
35  int noOfOccupiedOrbs,
36  int use_diagonalization,
37  int use_diag_if_puri_fail,
38  ergo_real electronicTemperature,
39  symmMatrix & resultDens,
40  ergo_real factor,
41  symmMatrix & Finput,
42  intervalType & homoInterval_Finput,
44  intervalType & lumoInterval_Finput,
46  symmMatrix & overlapMatrix,
47  triangMatrix const & invCholFactor,
48  ergo_real invCholFactor_euclnorm,
49  ergo_real gap_expected_lower_bound,
50  mat::SizesAndBlocks const & matrixSizesAndBlocks,
51  symmMatrix & F_ort_prev,
54  intervalType & homoInterval_F_ort_prev,
57  intervalType & lumoInterval_F_ort_prev,
60  ergo_real eigvalueErrorLimit,
61  ergo_real subspaceErrorLimit,
63  mat::normType const truncationNormPurification,
64  int maxMul,
65  int create_m_files,
66  int ignore_purification_failure,
67  int use_rand_perturbation_for_alleigsint,
68  std::string stats_prefix,
69  std::map<std::string, double> & puri_stats,
70  int do_sparsity_investigation,
71  int sparsity_plots_resolution_m,
72  int do_comparison_to_simple_purification,
73  generalVector * eigVecLUMO = 0,
74  generalVector * eigVecHOMO = 0
75  );
76 
77 #endif