ergo
lebedev_laikov.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 
28 #if !defined(_LEBEDEV_LAIKOV_H_)
29 #define _LEBEDEV_LAIKOV_H_ 1
30 
37 #include "realtype.h"
38 
39 typedef ergo_real real;
40 
41 #if defined(__cplusplus)
42 extern "C" {
43 #endif
44 
56 int ll_npoint(int lvalue);
57 
58 
61 int ll_order(int npoint);
62 
75 int ll_sphere(int N, real *X, real *Y, real *Z, real *W);
76 
77 #if defined(__cplusplus)
78 }
79 #endif
80 
81 #endif /* _LEBEDEV_LAIKOV_H_ */
double ergo_real
Definition: realtype.h:53
int ll_order(int npoint)
ll_order returns order of the smallest angular grid that has at least that many grid points as specif...
Definition: lebedev_laikov.cc:115
int ll_sphere(int N, real *X, real *Y, real *Z, real *W)
ll_sphere fills in arrays X, Y, Z and W with the cartesian coordinates and weights of the grid points...
Definition: lebedev_laikov.cc:314
int ll_npoint(int lvalue)
ll_npoint returns number of angular grid points for given L-angular polynomial integration accuracy...
Definition: lebedev_laikov.cc:48
ergo_real real
Definition: cubature_rules.h:33
ergo_real real
Definition: lebedev_laikov.h:39