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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_1el_single.cc
@brief Functionality for computing a single 1-electron integral,
for a given primitive Gaussian distribution and a given point
charge.
@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_1el_single.h"
#include "pi.h"
#include "boysfunction.h"
#include "integrals_hermite.h"
static ergo_real
do_1e_repulsion_integral_using_symb_info_h(const DistributionSpecStruct & psi,
ergo_real pointCharge,
const ergo_real* pointChargeCoords,
const IntegralInfo & integralInfo)
{
// Let the distr be 1 and the pointcharge 2
ergo_real alpha1 = psi.exponent;
// alpha2 is ~ infinity
ergo_real alpha0 = alpha1;
// alpham is ~ infinity
// g is 1 (not needed)
int n1 = 0;
int n2 = 0;
for(int i = 0; i < 3; i++)
n1 += psi.monomialInts[i];
int n1x = psi.monomialInts[0];
int n1y = psi.monomialInts[1];
int n1z = psi.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 = pointChargeCoords[0] - psi.centerCoords[0];
ergo_real dx1 = pointChargeCoords[1] - psi.centerCoords[1];
ergo_real dx2 = pointChargeCoords[2] - psi.centerCoords[2];
ergo_real resultPreFactor = 2 * pi / alpha1;
ergo_real primitiveIntegralList_h[noOfMonomials_1*noOfMonomials_2];
ergo_real primitiveIntegralList_2[noOfMonomials_1*noOfMonomials_2];
const JK::ExchWeights CAM_params_not_used;
get_related_integrals_hermite(integralInfo,
CAM_params_not_used,
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_2);
int monomialIndex = integralInfo.monomial_info.monomial_index_list[n1x][n1y][n1z];
ergo_real result = psi.coeff * pointCharge * primitiveIntegralList_2[monomialIndex];
return result;
}
/* This routine is supposed to compute derivatives of integrals w.r.t. changes in the pointCharge coordinates. */
std::vector<ergo_real> do_1e_repulsion_integral_derivatives_using_symb_info(const DistributionSpecStruct* psi,
ergo_real pointCharge,
const ergo_real* pointChargeCoords,
const IntegralInfo & integralInfo) {
// Let the distr be 1 and the pointcharge 2
ergo_real alpha1 = psi->exponent;
// alpha2 is ~ infinity
ergo_real alpha0 = alpha1;
// alpham is ~ infinity
// g is 1 (not needed)
int n1 = 0;
int n2 = 1;
for(int i = 0; i < 3; i++)
n1 += psi->monomialInts[i];
int n1x = psi->monomialInts[0];
int n1y = psi->monomialInts[1];
int n1z = psi->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 = pointChargeCoords[0] - psi->centerCoords[0];
ergo_real dx1 = pointChargeCoords[1] - psi->centerCoords[1];
ergo_real dx2 = pointChargeCoords[2] - psi->centerCoords[2];
ergo_real resultPreFactor = 2 * pi / alpha1;
ergo_real primitiveIntegralList_h[noOfMonomials_1*noOfMonomials_2];
const JK::ExchWeights CAM_params_not_used;
get_related_integrals_hermite(integralInfo,
CAM_params_not_used,
n1, noOfMonomials_1,
n2, noOfMonomials_2,
dx0,
dx1,
dx2,
alpha0,
resultPreFactor,
primitiveIntegralList_h);
int n1b = n1;
int n2b = 0;
ergo_real primitiveIntegralList_h_components[3][noOfMonomials_1];
int monomialIndex_x = integralInfo.monomial_info.monomial_index_list[1][0][0];
int monomialIndex_y = integralInfo.monomial_info.monomial_index_list[0][1][0];
int monomialIndex_z = integralInfo.monomial_info.monomial_index_list[0][0][1];
for(int i = 0; i < noOfMonomials_1; i++) {
primitiveIntegralList_h_components[0][i] = primitiveIntegralList_h[i*noOfMonomials_2+monomialIndex_x];
primitiveIntegralList_h_components[1][i] = primitiveIntegralList_h[i*noOfMonomials_2+monomialIndex_y];
primitiveIntegralList_h_components[2][i] = primitiveIntegralList_h[i*noOfMonomials_2+monomialIndex_z];
}
ergo_real primitiveIntegralList_2_components[3][noOfMonomials_1];
for(int i = 0; i < 3; i++)
integralInfo.multiply_by_hermite_conversion_matrix_from_right(n1b, n2b, 1.0/alpha1, primitiveIntegralList_h_components[i], primitiveIntegralList_2_components[i]);
int monomialIndex = integralInfo.monomial_info.monomial_index_list[n1x][n1y][n1z];
ergo_real result_x = psi->coeff * pointCharge * primitiveIntegralList_2_components[0][monomialIndex];
ergo_real result_y = psi->coeff * pointCharge * primitiveIntegralList_2_components[1][monomialIndex];
ergo_real result_z = psi->coeff * pointCharge * primitiveIntegralList_2_components[2][monomialIndex];
std::vector<ergo_real> v(3);
v[0] = result_x;
v[1] = result_y;
v[2] = result_z;
return v;
}
ergo_real
do_1e_repulsion_integral_using_symb_info(const DistributionSpecStruct & psi,
ergo_real pointCharge,
const ergo_real* pointChargeCoords,
const IntegralInfo & integralInfo)
{
return do_1e_repulsion_integral_using_symb_info_h(psi,
pointCharge,
pointChargeCoords,
integralInfo);
}
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