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/* Ergo, version 3.5, a program for linear scaling electronic structure
* calculations.
* Copyright (C) 2016 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
* and Anastasia Kruchinina.
*
* This program is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
*
* This program is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with this program. If not, see <http://www.gnu.org/licenses/>.
*
* Primary academic reference:
* KohnâSham Density Functional Theory Electronic Structure Calculations
* with Linearly Scaling Computational Time and Memory Usage,
* Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek,
* J. Chem. Theory Comput. 7, 340 (2011),
* <http://dx.doi.org/10.1021/ct100611z>
*
* For further information about Ergo, see <http://www.ergoscf.org>.
*/
#if !defined(_LEBEDEV_LAIKOV_H_)
#define _LEBEDEV_LAIKOV_H_ 1
/** @file lebedev_laikov.h Headers of lebedev_laikov.c.
Based on V.I. Lebedev, and D.N. Laikov "A quadrature formula for
the sphere of the 131st algebraic order of accuracy" Doklady
Mathematics, Vol. 59, No. 3, 1999, pp. 477-481.
*/
#include "realtype.h"
typedef ergo_real real;
#if defined(__cplusplus)
extern "C" {
#endif
/**
** ll_npoint returns number of angular grid points for given L-angular
** polynomial integration accuracy.
**
** @param lvalue : grid complete through this value of angular momentum
** quantum number l.
**
** @return value : number of points in sought Lebedev-Laikov grid.
**
*/
int ll_npoint(int lvalue);
/** ll_order returns order of the smallest angular grid that has at
least that many grid points as specified. */
int ll_order(int npoint);
/** ll_sphere fills in arrays X, Y, Z and W with the cartesian
coordinates and weights of the grid points.
@param N one of the possible values returned by ll_npoint().
@param X x cartesian coordinates of the grid points.
@param Y y cartesian coordinates of the grid points.
@param Z z cartesian coordinates of the grid points.
@param W associated weights.
@return number of actually generated points (0 for unknown value
of N).
*/
int ll_sphere(int N, real *X, real *Y, real *Z, real *W);
#if defined(__cplusplus)
}
#endif
#endif /* _LEBEDEV_LAIKOV_H_ */
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