ergo
lebedev_laikov.h
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1/* Ergo, version 3.8.2, a program for linear scaling electronic structure
2 * calculations.
3 * Copyright (C) 2023 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
41typedef ergo_real real;
42
43#if defined(__cplusplus)
44extern "C" {
45#endif
46
58int ll_npoint(int lvalue);
59
60
63int ll_order(int npoint);
64
77int 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_ */
ergo_real real
Definition test.cc:46
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
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_npoint(int lvalue)
ll_npoint returns number of angular grid points for given L-angular polynomial integration accuracy.
Definition lebedev_laikov.cc:51
Definition of the main floating-point datatype used; the ergo_real type.
double ergo_real
Definition realtype.h:69