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/* Ergo, version 3.8, a program for linear scaling electronic structure
* calculations.
* Copyright (C) 2019 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 integrals_2el_single.cc
@brief Functionality for computing a single 2-electron integral,
for two given primitive Gaussian distributions.
@author: Elias Rudberg <em>responsible</em>
*/
#include <stdlib.h>
#include <math.h>
#include <stdio.h>
#include <errno.h>
#include <memory.h>
#include <time.h>
#include <stdarg.h>
#include "integrals_2el_single.h"
#include "pi.h"
#include "boysfunction.h"
#include "integrals_hermite.h"
static ergo_real
do_2e_integral_using_symb_info_h(const JK::ExchWeights & CAM_params,
const DistributionSpecStruct* psi1,
const DistributionSpecStruct* psi2,
const IntegralInfo & integralInfo)
{
const ergo_real twoTimesPiToPow5half = 2 * std::pow(pi, 2.5);
ergo_real alpha1 = psi1->exponent;
ergo_real alpha2 = psi2->exponent;
ergo_real alphasum = alpha1 + alpha2;
ergo_real alphaproduct = alpha1 * alpha2;
ergo_real alpha0 = alphaproduct / alphasum;
int n1 = 0;
int n2 = 0;
for(int i = 0; i < 3; i++)
{
n1 += psi1->monomialInts[i];
n2 += psi2->monomialInts[i];
}
int n1x = psi1->monomialInts[0];
int n1y = psi1->monomialInts[1];
int n1z = psi1->monomialInts[2];
int n2x = psi2->monomialInts[0];
int n2y = psi2->monomialInts[1];
int n2z = psi2->monomialInts[2];
int noOfMonomials_1 = integralInfo.monomial_info.no_of_monomials_list[n1];
int noOfMonomials_2 = integralInfo.monomial_info.no_of_monomials_list[n2];
ergo_real dx0 = psi2->centerCoords[0] - psi1->centerCoords[0];
ergo_real dx1 = psi2->centerCoords[1] - psi1->centerCoords[1];
ergo_real dx2 = psi2->centerCoords[2] - psi1->centerCoords[2];
ergo_real resultPreFactor = twoTimesPiToPow5half / (alphaproduct*template_blas_sqrt(alphasum));
ergo_real primitiveIntegralList_h[noOfMonomials_1*noOfMonomials_2];
ergo_real primitiveIntegralList_tmp[noOfMonomials_1*noOfMonomials_2];
ergo_real primitiveIntegralList[noOfMonomials_1*noOfMonomials_2];
get_related_integrals_hermite(integralInfo,
CAM_params,
n1, noOfMonomials_1,
n2, noOfMonomials_2,
dx0,
dx1,
dx2,
alpha0,
resultPreFactor,
primitiveIntegralList_h);
integralInfo.multiply_by_hermite_conversion_matrix_from_right(n1,
n2,
1.0/alpha1,
primitiveIntegralList_h,
primitiveIntegralList_tmp);
integralInfo.multiply_by_hermite_conversion_matrix_from_left(n1,
n2,
1.0/alpha2,
primitiveIntegralList_tmp,
primitiveIntegralList);
int monomialIndex1 = integralInfo.monomial_info.monomial_index_list[n1x][n1y][n1z];
int monomialIndex2 = integralInfo.monomial_info.monomial_index_list[n2x][n2y][n2z];
ergo_real result = psi1->coeff * psi2->coeff * primitiveIntegralList[monomialIndex1*noOfMonomials_2+monomialIndex2];
return result;
}
ergo_real
do_2e_integral_using_symb_info(const JK::ExchWeights & CAM_params,
const DistributionSpecStruct* psi1,
const DistributionSpecStruct* psi2,
const IntegralInfo & integralInfo)
{
return do_2e_integral_using_symb_info_h(CAM_params, psi1, psi2, integralInfo);
}
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