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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 grid_hicu.h
@brief Hierarchical Cubature (HiCu) grid generation.
@author: Elias Rudberg <em>responsible</em>
*/
#ifndef _GRID_HICU_H_
#define _GRID_HICU_H_ 1
#include "grid_matrix.h"
#include "sparse_matrix.h"
int hicu_grid_generate(const char* grid_file_name,
const BasisInfoStruct& bis,
ergo_real maxError,
ergo_real boxSize,
ergo_real startBoxSizeDebug,
int use_error_per_volume,
int do_double_checking,
int compare_to_refined,
int use_energy_criterion,
int use_energy_criterion_only,
int do_variation_checking,
const Dft::Matrix* dmat,
Dft::SparsePattern* pattern,
int nThreads,
bool generateSparsePatternOnly);
void grid_generate_sparse_pattern(const BasisInfoStruct& bis,
ergo_real maxError,
ergo_real boxSize,
ergo_real startBoxSizeDebug,
Dft::SparsePattern& pattern);
#endif /* _GRID_HICU_H_ */
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