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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_general.h
@brief General functionality related to computation of integrals
involving Gaussian basis functions.
@author: Elias Rudberg <em>responsible</em>
*/
#ifndef INTEGRALS_GENERAL_HEADER
#define INTEGRALS_GENERAL_HEADER
#include "integral_info.h"
#include "basisinfo.h"
#ifndef BASIS_FUNC_POLY_MAX_DEGREE
#error The constant BASIS_FUNC_POLY_MAX_DEGREE must be defined.
#endif
#if BASIS_FUNC_POLY_MAX_DEGREE<6
const int POLY_PRODUCT_MAX_DISTRS = 10000;
#else
const int POLY_PRODUCT_MAX_DISTRS = 20000;
#endif
typedef struct{
ergo_real a0;
ergo_real a1;
} polydeg1struct;
int get_product_simple_prims(const DistributionSpecStruct& primA,
const DistributionSpecStruct& primB,
DistributionSpecStruct resultList[],
int maxCount,
ergo_real threshold);
int get_product_simple_primitives(const BasisInfoStruct & basisInfoA, int iA,
const BasisInfoStruct & basisInfoB, int iB,
DistributionSpecStruct resultList[],
int maxCount,
ergo_real threshold);
ergo_real compute_integral_of_simple_prim(const DistributionSpecStruct & distr);
int multiply_polynomials(ergo_real result[],
polydeg1struct* polydeg1,
int dim,
ergo_real a[]);
ergo_real get_largest_simple_integral(const BasisInfoStruct & basisInfo);
ergo_real get_max_basis_func_abs_value(const BasisInfoStruct & basisInfo);
int get_basis_func_extent_list(const BasisInfoStruct & basisInfo,
ergo_real* basisFuncExtentList,
ergo_real maxAbsValue);
#endif
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