ergo
lebedev_laikov.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 
30 #if !defined(_LEBEDEV_LAIKOV_H_)
31 #define _LEBEDEV_LAIKOV_H_ 1
32 
39 #include "realtype.h"
40 
41 typedef ergo_real real;
42 
43 #if defined(__cplusplus)
44 extern "C" {
45 #endif
46 
58 int ll_npoint(int lvalue);
59 
60 
63 int ll_order(int npoint);
64 
77 int ll_sphere(int N, real *X, real *Y, real *Z, real *W);
78 
79 #if defined(__cplusplus)
80 }
81 #endif
82 
83 #endif /* _LEBEDEV_LAIKOV_H_ */
double ergo_real
Definition: realtype.h:69
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:118
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:317
ergo_real real
Definition: test.cc:46
Definition of the main floating-point datatype used; the ergo_real type.
int ll_npoint(int lvalue)
ll_npoint returns number of angular grid points for given L-angular polynomial integration accuracy...
Definition: lebedev_laikov.cc:51
ergo_real real
Definition: lebedev_laikov.h:41