ergo
densfromf_general.h
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1 /* Ergo, version 3.4, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2014 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  ergo_real & resultEntropyTerm,
42  symmMatrix & Finput,
43  intervalType & homoInterval_Finput,
45  intervalType & lumoInterval_Finput,
47  symmMatrix & overlapMatrix,
48  triangMatrix const & invCholFactor,
49  ergo_real invCholFactor_euclnorm,
50  ergo_real gap_expected_lower_bound,
51  mat::SizesAndBlocks const & matrixSizesAndBlocks,
52  symmMatrix & F_ort_prev,
55  intervalType & homoInterval_F_ort_prev,
58  intervalType & lumoInterval_F_ort_prev,
61  ergo_real eigvalueErrorLimit,
62  ergo_real subspaceErrorLimit,
64  mat::normType const truncationNormPurification,
65  int maxMul,
66  int create_m_files,
67  int ignore_purification_failure,
68  int use_rand_perturbation_for_alleigsint,
69  int use_stochastic_orbitals,
70  const std::vector< std::vector<ergo_real> > stochastic_orbitals,
71  std::string stats_prefix,
72  std::map<std::string, double> & puri_stats,
73  int do_sparsity_investigation,
74  int sparsity_plots_resolution_m,
75  int do_comparison_to_simple_purification,
76  int do_puri_mmul_tests,
77  generalVector * eigVecLUMO = 0,
78  generalVector * eigVecHOMO = 0
79  );
80 
81 #endif
double ergo_real
Definition: realtype.h:53
int get_dens_from_fock_general(int n, int noOfOccupiedOrbs, int use_diagonalization, int use_diag_if_puri_fail, ergo_real electronicTemperature, symmMatrix &resultDens, ergo_real factor, ergo_real &resultEntropyTerm, symmMatrix &Finput, intervalType &homoInterval_Finput, intervalType &lumoInterval_Finput, symmMatrix &overlapMatrix, 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, int use_stochastic_orbitals, const std::vector< std::vector< ergo_real > > stochastic_orbitals, 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_general.cc:43
Describes dimensions of matrix and its blocks on all levels.
Definition: SizesAndBlocks.h:37
Definition: Interval.h:44
Header file with typedefs for matrix and vector types.
Symmetric matrix.
Definition: MatrixBase.h:49
normType
Definition: matInclude.h:135