ergo
grid_stream.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 
30 #if !defined(_GRID_STREAM_H_)
31 #define _GRID_STREAM_H_ 1
32 
33 #include "sparse_matrix.h"
34 #include "grid_params.h"
35 
36 class ErgoGridStream;
37 
39  const GridGenMolInfo& molInfo);
40 
42  Dft::SparsePattern *pattern);
43 
44 unsigned grid_stream_generate(ErgoGridStream *stream, const char *fname,
45  int noOfThreads);
46 
47 void grid_stream_free(ErgoGridStream *stream);
48 
49 #endif /* _GRID_STREAM_H_ */
50 
ErgoGridStream * grid_stream_new(const struct Dft::GridParams &ggs, const GridGenMolInfo &molInfo)
Creates the grid object.
Definition: grid_stream.cc:985
unsigned grid_stream_generate(ErgoGridStream *stream, const char *fname, int noOfThreads)
Generate grid for given molecule.
Definition: grid_stream.cc:1019
A structure describing the grid settings.
Definition: grid_params.h:49
Declares a sparse matrix optimized for the XC code.
void grid_stream_free(ErgoGridStream *stream)
Definition: grid_stream.cc:1050
Ergo-specific GridStream implementation.
Definition: grid_stream.cc:959
GridGenMolInfo is an abstract class providing information about the molecule so that the grid generat...
Definition: grid_interface.h:43
void grid_stream_set_sparse_pattern(ErgoGridStream *stream, Dft::SparsePattern *pattern)
Definition: grid_stream.cc:1006