ergo
grid_params.h
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1 /* Ergo, version 3.7, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2018 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * This program is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
38 #if !defined(_GRID_PARAMS_H_)
39 #define _GRID_PARAMS_H_ 1
40 
41 #include "grid_atomic.h"
42 
43 namespace Dft {
44 
56 };
57 
59 struct GridParams {
65  int angmin;
66  int angmax;
67  typedef enum { GC2, LMG, TURBO } RadialScheme;
68  typedef enum { TYPE_STANDARD, TYPE_HICU } GridType;
71  bool cubicBoxes;
73  /* The following are HiCu grid parameters. */
75 explicit GridParams(ergo_real r_ = 1e-9, int a1 = 6, int a2 = 30,
76  ergo_real bs = 5.0, bool cubic = false,
77  ergo_real hicume = 1e-7,
78  ergo_real hicubs = 1.5, ergo_real hicusbsd = 0,
79  int hicuerrpervol = 0,
80  int hicudodoublecheck = 1,
81  int hicuctr = 0, int hicuuec = 0,int hicuueco = 0,
82  int hicudovarcheck = 0)
83 : boxSize(bs), radint(r_), angmin(a1), angmax(a2), radialGridScheme(LMG),
85  {
86  hicuParams.maxError = hicume;
87  hicuParams.box_size = hicubs;
89  hicuParams.use_error_per_volume = hicuerrpervol;
90  hicuParams.do_double_checking = hicudodoublecheck;
94  hicuParams.do_variation_checking = hicudovarcheck;
95  }
96 };
97 
98 }
99 #endif /* _GRID_PARAMS_H_ */
double ergo_real
Definition: realtype.h:69
int compare_to_refined
Definition: grid_params.h:52
A structure describing the grid settings.
Definition: grid_params.h:59
bool cubicBoxes
whether cubic grid boxes should be enforced.
Definition: grid_params.h:71
RadialScheme radialGridScheme
Definition: grid_params.h:69
Definition: grid_params.h:68
ergo_real boxSize
All the dimensions of the smallest box must be below this threshold.
Definition: grid_params.h:63
RadialScheme
Definition: grid_params.h:67
GridType gridType
Definition: grid_params.h:70
GridType
Definition: grid_params.h:68
Definition: grid_params.h:68
ergo_real start_box_size_debug
Definition: grid_params.h:49
Implements shared parts of the grid generation code.
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)
Definition: grid_params.h:75
HiCuGridParams hicuParams
Definition: grid_params.h:74
int use_energy_criterion
Definition: grid_params.h:53
int do_variation_checking
Definition: grid_params.h:55
int do_double_checking
Definition: grid_params.h:51
int angmin
Definition: grid_params.h:65
int use_error_per_volume
Definition: grid_params.h:50
Definition: grid_params.h:67
ergo_real maxError
Definition: grid_params.h:47
int angmax
Definition: grid_params.h:66
RadialScheme describes the radial grid.
Definition: grid_atomic.h:50
ergo_real radint
Definition: grid_params.h:64
int use_energy_criterion_only
Definition: grid_params.h:54
Definition: grid_params.h:67
ergo_real box_size
Definition: grid_params.h:48
Definition: grid_params.h:67
A structure describing the HiCu grid settings.
Definition: grid_params.h:46
Definition: grid_matrix.h:42