ergo
grid_hicu.h
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1/* Ergo, version 3.8.2, a program for linear scaling electronic structure
2 * calculations.
3 * Copyright (C) 2023 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
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_ */
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
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
Generic matrix interface.
static char * grid_file_name
Definition grid_reader.cc:135
double ergo_real
Definition realtype.h:69
Declares a sparse matrix optimized for the XC code.
Definition basisinfo.h:112