ergo
grid_reader.h
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1 /* Ergo, version 3.2, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2012 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 /* -*-mode:c; c-style:bsd; c-basic-offset:4;indent-tabs-mode:nil; -*- */
33 #if !defined(_GRID_READER_H_)
34 #define _GRID_READER_H_ 1
35 
36 #include "sparse_pattern.h"
37 #include "grid_stream.h"
38 #include "grid_interface.h"
39 #include "grid_params.h"
40 #include "grid_matrix.h"
41 
42 class DftGridReader;
43 
45 Dft::Matrix* createGridMatrix(const Dft::SparseMatrix& mat);
46 
47 DftGridReader* grid_open_full(const struct GridGenMolInfo *mol_info,
48  const Dft::GridParams& gss,
49  Dft::SparsePattern *pattern,
50  const Dft::Matrix* dmat,
51  const BasisInfoStruct& bis);
52 
53 bool grid_is_ready();
54 
55 int grid_getchunk_blocked(DftGridReader* grid_handle, int maxlen,
56  int *nblocks, int *shlblocks,
57  real (*coor)[3], real *weight);
58 
59 #define grid_getchunk_plain(r,m,coor,w) \
60  (grid_getchunk_blocked((r),(m),NULL,NULL,(coor),(w)))
61 void grid_close(DftGridReader *rawgrid);
62 void grid_free_files();
63 void grid_set_tmpdir(const char *tmpdir);
64 
65 #endif /* !defined(_GRID_READER_H_) */
66 
67