ergo
densfromf_sparse.h
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1 /* Ergo, version 3.3, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2013 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 DENSFROMFSPARSEHEADER
29 #define DENSFROMFSPARSEHEADER
30 
31 #include "realtype.h"
32 #include "matrix_typedefs.h"
33 
34 int get_dens_from_fock_sparse(int n,
35  int noOfOccupiedOrbs,
36  symmMatrix & resultDens,
38  ergo_real factor,
39  symmMatrix const & Finput,
41  intervalType & homoInterval_Finput,
43  intervalType & lumoInterval_Finput,
45  triangMatrix const & invCholFactor,
46  ergo_real invCholFactor_euclnorm,
47  ergo_real gap_expected_lower_bound,
48  mat::SizesAndBlocks const & matrixSizesAndBlocks,
49  symmMatrix & F_ort_prev,
52  intervalType & homoInterval_F_ort_prev,
55  intervalType & lumoInterval_F_ort_prev,
58  ergo_real eigvalueErrorLimit,
59  ergo_real subspaceErrorLimit,
60  mat::normType const truncationNormPurification,
62  int maxMul,
63  int create_m_files,
64  int ignore_purification_failure,
65  int use_rand_perturbation_for_alleigsint,
66  std::string stats_prefix,
67  std::map<std::string, double> & puri_stats,
68  int do_sparsity_investigation,
69  int sparsity_plots_resolution_m,
70  int do_comparison_to_simple_purification,
71  int do_puri_mmul_tests,
72  generalVector * eigVecLUMO = 0,
73  generalVector * eigVecHOMO = 0
74  );
75 
76 #endif
double ergo_real
Definition: realtype.h:53
Describes dimensions of matrix and its blocks on all levels.
Definition: SizesAndBlocks.h:37
Definition: Interval.h:44
int get_dens_from_fock_sparse(int n, int noOfOccupiedOrbs, symmMatrix &resultDens, ergo_real factor, symmMatrix const &Finput, intervalType &homoInterval_Finput, intervalType &lumoInterval_Finput, triangMatrix const &invCholFactor, ergo_real invCholFactor_euclnorm, ergo_real gap_expected_lower_bound, mat::SizesAndBlocks const &matrixSizesAndBlocks, symmMatrix &F_ort_prev, intervalType &homoInterval_F_ort_prev, intervalType &lumoInterval_F_ort_prev, ergo_real eigvalueErrorLimit, ergo_real subspaceErrorLimit, mat::normType const truncationNormPurification, int maxMul, int create_m_files, int ignore_purification_failure, int use_rand_perturbation_for_alleigsint, std::string stats_prefix, std::map< std::string, double > &puri_stats, int do_sparsity_investigation, int sparsity_plots_resolution_m, int do_comparison_to_simple_purification, int do_puri_mmul_tests, generalVector *eigVecLUMO=0, generalVector *eigVecHOMO=0)
Definition: densfromf_sparse.cc:152
Header file with typedefs for matrix and vector types.
normType
Definition: matInclude.h:135