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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_explicit.h
@brief Code for explicit computation of 4-index 2-electron
integrals.
@author: Elias Rudberg <em>responsible</em>
*/
#ifndef INTEGRALS_2EL_EXPLICIT_HEADER
#define INTEGRALS_2EL_EXPLICIT_HEADER
#include "basisinfo.h"
ergo_real do_2e_integral(int mu,
int nu,
int la,
int si,
const BasisInfoStruct & basisInfo,
const IntegralInfo & integralInfo);
ergo_real do_2e_integral_general(int mu,
int nu,
int la,
int si,
const BasisInfoStruct & basisInfo_mu,
const BasisInfoStruct & basisInfo_nu,
const BasisInfoStruct & basisInfo_la,
const BasisInfoStruct & basisInfo_si,
const IntegralInfo & integralInfo);
int compute_2e_matrix_list_explicit(const BasisInfoStruct & basisInfo,
const IntegralInfo & integralInfo,
ergo_real** resultList,
ergo_real** densList,
int noOfMatrices,
ergo_real threshold);
int compute_2e_matrix_simple(const BasisInfoStruct & basisInfo,
const IntegralInfo & integralInfo,
ergo_real hf_weight,
ergo_real* result,
const ergo_real* dens);
#endif /* INTEGRALS_2EL_EXPLICIT_HEADER */
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