ergo
grid_hicu.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 _GRID_HICU_H_
29 #define _GRID_HICU_H_ 1
30 
31 #include "grid_matrix.h"
32 #include "sparse_matrix.h"
33 
34 int hicu_grid_generate(const char* grid_file_name,
35  const BasisInfoStruct& bis,
36  ergo_real maxError,
37  ergo_real boxSize,
38  ergo_real startBoxSizeDebug,
39  int use_error_per_volume,
40  int do_double_checking,
41  int compare_to_refined,
42  int use_energy_criterion,
43  int use_energy_criterion_only,
44  int do_variation_checking,
45  const Dft::Matrix* dmat,
46  Dft::SparsePattern* pattern,
47  int nThreads,
48  bool generateSparsePatternOnly);
49 
51  ergo_real maxError,
52  ergo_real boxSize,
53  ergo_real startBoxSizeDebug,
54  Dft::SparsePattern& pattern);
55 
56 #endif /* _GRID_HICU_H_ */
static char * grid_file_name
Definition: grid_reader.cc:117
void grid_generate_sparse_pattern(const BasisInfoStruct &bis, ergo_real maxError, ergo_real boxSize, ergo_real startBoxSizeDebug, Dft::SparsePattern &pattern)
Definition: grid_hicu.cc:2806
double ergo_real
Definition: realtype.h:53
Declares a sparse matrix optimized for the XC code.
Generic matrix interface.
Definition: grid_matrix.h:35
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:2679
Definition: basisinfo.h:111