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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_params.h
@brief Code organizing various settings related to grids used for
numerical integration.
@author: Pawel Salek <em>responsible</em>
*/
#if !defined(_GRID_PARAMS_H_)
#define _GRID_PARAMS_H_ 1
#include "grid_atomic.h"
namespace Dft {
/** A structure describing the HiCu grid settings. */
struct HiCuGridParams {
ergo_real maxError;
ergo_real box_size;
ergo_real start_box_size_debug;
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;
};
/** A structure describing the grid settings. */
struct GridParams {
/** All the dimensions of the smallest box must be below this
threshold. The time goes quickly up as a function of box
size. Tweak it with an uttermost caution. */
ergo_real boxSize;
ergo_real radint;
int angmin;
int angmax;
typedef enum { GC2, LMG, TURBO } RadialScheme;
typedef enum { TYPE_STANDARD, TYPE_HICU } GridType;
RadialScheme radialGridScheme;
GridType gridType;
bool cubicBoxes; /**< whether cubic grid boxes should be enforced.
Not needed apart from testing. */
/* The following are HiCu grid parameters. */
HiCuGridParams hicuParams;
explicit GridParams(ergo_real r_ = 1e-9, int a1 = 6, int a2 = 30,
ergo_real bs = 5.0, bool cubic = false,
ergo_real hicume = 1e-7,
ergo_real hicubs = 1.5, ergo_real hicusbsd = 0,
int hicuerrpervol = 0,
int hicudodoublecheck = 1,
int hicuctr = 0, int hicuuec = 0,int hicuueco = 0,
int hicudovarcheck = 0)
: boxSize(bs), radint(r_), angmin(a1), angmax(a2), radialGridScheme(LMG),
gridType(TYPE_STANDARD), cubicBoxes(cubic)
{
hicuParams.maxError = hicume;
hicuParams.box_size = hicubs;
hicuParams.start_box_size_debug = hicusbsd;
hicuParams.use_error_per_volume = hicuerrpervol;
hicuParams.do_double_checking = hicudodoublecheck;
hicuParams.compare_to_refined = hicuctr;
hicuParams.use_energy_criterion = hicuuec;
hicuParams.use_energy_criterion_only = hicuueco;
hicuParams.do_variation_checking = hicudovarcheck;
}
};
}
#endif /* _GRID_PARAMS_H_ */
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