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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_1el_potential.h
@brief Code for 1-electron integrals, computation of
electron-nuclear potential energy matrix V.
@author: Elias Rudberg <em>responsible</em>
*/
#ifndef INTEGRALS_1EL_POTENTIAL
#define INTEGRALS_1EL_POTENTIAL
#include "basisinfo.h"
#include "basis_func_pair_list_1el.h"
#include "csr_matrix.h"
ergo_real simplePrimVintegral_list(const DistributionSpecStruct* list,
int nPrims,
const Atom & atom,
const IntegralInfo & integralInfo);
int compute_V_matrix_full(const BasisInfoStruct& basisInfo,
const IntegralInfo& integralInfo,
int nAtoms,
const Atom* atomList,
ergo_real threshold,
ergo_real* result);
int compute_V_and_gradient_linear(const BasisInfoStruct& basisInfo,
const IntegralInfo& integralInfo,
const Molecule& molecule,
ergo_real threshold,
ergo_real boxSize,
const basis_func_index_pair_struct_1el* basisFuncIndexPairList,
ergo_real* V_list,
int noOfBasisFuncIndexPairs,
bool compute_gradient_also,
const ergo_real* D_list, // List of corresponding density matrix elemets; used for compute_gradient_also case, NULL otherwise
ergo_real* result_gradient_list, // list of result gradient values; used for compute_gradient_also case, NULL otherwise
ergo_real & result_nuclearRepulsionEnergy
);
int compute_V_hierarchical(const BasisInfoStruct& basisInfo,
const IntegralInfo& integralInfo,
const Molecule& molecule,
ergo_real threshold,
ergo_real boxSize,
const basis_func_index_pair_struct_1el* basisFuncIndexPairList,
int noOfBasisFuncIndexPairs,
csr_matrix_struct* V_CSR,
ergo_real & result_nuclearRepulsionEnergy
);
#endif
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