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/* Ergo, version 3.8.2, a program for linear scaling electronic structure
* calculations.
* Copyright (C) 2023 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:
* Ergo: An open-source program for linear-scaling electronic structure
* calculations,
* Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
* Kruchinina,
* SoftwareX 7, 107 (2018),
* <http://dx.doi.org/10.1016/j.softx.2018.03.005>
*
* For further information about Ergo, see <http://www.ergoscf.org>.
*/
/** @file hermite_conversion_explicit.cc
@brief Code for explicitly computing the matrix for conversion
between integrals computed for Hermite Gaussians and Cartesian
Gaussians, for given nmax and exponent values.
@author: Elias Rudberg <em>responsible</em>
*/
#include <stdio.h>
#include <stdlib.h>
#include <memory.h>
#include <cmath>
#include "hermite_conversion_symb.h"
#include "mat_gblas.h"
int
get_hermite_conversion_matrix(const monomial_info_struct* monomial_info,
int nmax,
int inverseFlag,
ergo_real exponent,
ergo_real* result)
{
int noOfMonomials = monomial_info->no_of_monomials_list[nmax];
std::vector<symb_matrix_element> result_symb(noOfMonomials*noOfMonomials);
get_hermite_conversion_matrix_symb(monomial_info,
nmax,
inverseFlag,
&result_symb[0]);
for(int i = 0; i < noOfMonomials*noOfMonomials; i++)
{
ergo_real factor = template_blas_pow(exponent, (ergo_real)(result_symb[i].ia));
result[i] = result_symb[i].coeff * factor;
}
return 0;
}
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