ergo
grid_stream.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
32#if !defined(_GRID_STREAM_H_)
33#define _GRID_STREAM_H_ 1
34
35#include "sparse_matrix.h"
36#include "grid_params.h"
37
38class ErgoGridStream;
39
41 const GridGenMolInfo& molInfo);
42
44 Dft::SparsePattern *pattern);
45
46unsigned grid_stream_generate(ErgoGridStream *stream, const char *fname,
47 int noOfThreads);
48
50
51#endif /* _GRID_STREAM_H_ */
52
Ergo-specific GridStream implementation.
Definition: grid_stream.cc:973
GridGenMolInfo is an abstract class providing information about the molecule so that the grid generat...
Definition: grid_interface.h:45
Code organizing various settings related to grids used for numerical integration.
void grid_stream_free(ErgoGridStream *stream)
Definition: grid_stream.cc:1064
unsigned grid_stream_generate(ErgoGridStream *stream, const char *fname, int noOfThreads)
Generate grid for given molecule.
Definition: grid_stream.cc:1033
ErgoGridStream * grid_stream_new(const struct Dft::GridParams &ggs, const GridGenMolInfo &molInfo)
Creates the grid object.
Definition: grid_stream.cc:999
void grid_stream_set_sparse_pattern(ErgoGridStream *stream, Dft::SparsePattern *pattern)
Definition: grid_stream.cc:1020
Declares a sparse matrix optimized for the XC code.
A structure describing the grid settings.
Definition: grid_params.h:59