ergo
grid_hicu.h
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1 /* Ergo, version 3.7, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2018 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * This program is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
37 #ifndef _GRID_HICU_H_
38 #define _GRID_HICU_H_ 1
39 
40 #include "grid_matrix.h"
41 #include "sparse_matrix.h"
42 
43 int hicu_grid_generate(const char* grid_file_name,
44  const BasisInfoStruct& bis,
45  ergo_real maxError,
46  ergo_real boxSize,
47  ergo_real startBoxSizeDebug,
48  int use_error_per_volume,
49  int do_double_checking,
50  int compare_to_refined,
51  int use_energy_criterion,
52  int use_energy_criterion_only,
53  int do_variation_checking,
54  const Dft::Matrix* dmat,
55  Dft::SparsePattern* pattern,
56  int nThreads,
57  bool generateSparsePatternOnly);
58 
60  ergo_real maxError,
61  ergo_real boxSize,
62  ergo_real startBoxSizeDebug,
63  Dft::SparsePattern& pattern);
64 
65 #endif /* _GRID_HICU_H_ */
static char * grid_file_name
Definition: grid_reader.cc:127
void grid_generate_sparse_pattern(const BasisInfoStruct &bis, ergo_real maxError, ergo_real boxSize, ergo_real startBoxSizeDebug, Dft::SparsePattern &pattern)
Definition: grid_hicu.cc:2814
double ergo_real
Definition: realtype.h:69
Declares a sparse matrix optimized for the XC code.
Definition: grid_matrix.h:44
int hicu_grid_generate(const char *grid_file_name, const BasisInfoStruct &bis, ergo_real maxError, ergo_real boxSize, ergo_real startBoxSizeDebug, int use_error_per_volume, int do_double_checking, int compare_to_refined, int use_energy_criterion, int use_energy_criterion_only, int do_variation_checking, const Dft::Matrix *dmat, Dft::SparsePattern *pattern, int nThreads, bool generateSparsePatternOnly)
Definition: grid_hicu.cc:2687
Definition: basisinfo.h:112
Generic matrix interface.