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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 integrals_2el_repeating.h
@brief Functionality for keeping track of certain kinds of
integrals that are computed repeatedly, saving the computed values
instead of recomputing them.
@author: Elias Rudberg <em>responsible</em>
*/
#ifndef INTEGRALS_2EL_REPEATING
#define INTEGRALS_2EL_REPEATING
#include "basisinfo.h"
class IntegratorCase
{
public:
IntegratorCase(int Nmax_in,
int noOfMonomials,
ergo_real exponent_in,
const ergo_real* newList);
~IntegratorCase();
int Nmax;
ergo_real exponent;
ergo_real* list;
};
class IntegratorWithMemory
{
public:
explicit IntegratorWithMemory(const IntegralInfo* b);
~IntegratorWithMemory();
ergo_real do_2e_integral(const DistributionSpecStruct* psi);
private:
const IntegralInfo* integralInfo;
int noOfCases;
IntegratorCase** caseList;
};
#endif
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