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