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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 exponent_list.h
@brief ExponentList class for keeping track of a set of unique
exponents in Gaussian functions, together with a max coefficient
value for each exponent.
@author: Elias Rudberg <em>responsible</em>
*/
#ifndef EXPONENT_LIST_HEADER
#define EXPONENT_LIST_HEADER
#include "realtype.h"
#include "basisinfo.h"
const int MAX_NO_OF_UNIQUE_EXPONENTS = 222;
const ergo_real CONST_EXPONENT_DIFF_TOLERANCE = 0.0001;
typedef struct
{
ergo_real exponent;
ergo_real maxAbsCoeff;
} unique_exponent_struct;
class ExponentList
{
public:
int noOfExponents;
unique_exponent_struct list[MAX_NO_OF_UNIQUE_EXPONENTS];
int get_list_of_available_exponents(const BasisInfoStruct & basisInfo);
};
#endif
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