ergo
cubature_rules.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 #ifndef DFT_CUBATURE_RULES_HEADER
29 #define DFT_CUBATURE_RULES_HEADER
30 
31 #include "realtype.h"
32 
33 typedef ergo_real real;
34 
35 const int NO_OF_DIMENSIONS = 3; /* Must be 3, really. */
36 
37 struct BoxStruct_{
38  real min[NO_OF_DIMENSIONS]; /* xmin, ymin, zmin */
39  real max[NO_OF_DIMENSIONS]; /* xmax, ymax, zmax */
40 };
41 typedef struct BoxStruct_ BoxStruct;
42 
43 
44 int
45 use_cubature_rule(int maxlen,
46  real (*coor)[3],
47  real *weight,
48  BoxStruct* box,
49  int ruleNumber);
50 
51 #endif