1 /* Ergo, version 3.8, a program for linear scaling electronic structure
2 * calculations.
3 * Copyright (C) 2019 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
30 /** @file grid_params.h
31
32 @brief Code organizing various settings related to grids used for
33 numerical integration.
34
35 @author: Pawel Salek <em>responsible</em>
36 */
37
38 #if !defined(_GRID_PARAMS_H_)
39 #define _GRID_PARAMS_H_ 1
40
41 #include "grid_atomic.h"
42
43 namespace Dft {
44
45 /** A structure describing the HiCu grid settings. */
46 struct HiCuGridParams {
47 ergo_real maxError;
48 ergo_real box_size;
49 ergo_real start_box_size_debug;
50 int use_error_per_volume;
51 int do_double_checking;
52 int compare_to_refined;
53 int use_energy_criterion;
54 int use_energy_criterion_only;
55 int do_variation_checking;
56 };
57
58 /** A structure describing the grid settings. */
59 struct GridParams {
60 /** All the dimensions of the smallest box must be below this
61 threshold. The time goes quickly up as a function of box
62 size. Tweak it with an uttermost caution. */
63 ergo_real boxSize;
64 ergo_real radint;
65 int angmin;
66 int angmax;
67 typedef enum { GC2, LMG, TURBO } RadialScheme;
68 typedef enum { TYPE_STANDARD, TYPE_HICU } GridType;
69 RadialScheme radialGridScheme;
70 GridType gridType;
71 bool cubicBoxes; /**< whether cubic grid boxes should be enforced.
72 Not needed apart from testing. */
73 /* The following are HiCu grid parameters. */
74 HiCuGridParams hicuParams;
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)
boxSizeGridParams83 : boxSize(bs), radint(r_), angmin(a1), angmax(a2), radialGridScheme(LMG),
84 gridType(TYPE_STANDARD), cubicBoxes(cubic)
85 {
86 hicuParams.maxError = hicume;
87 hicuParams.box_size = hicubs;
88 hicuParams.start_box_size_debug = hicusbsd;
89 hicuParams.use_error_per_volume = hicuerrpervol;
90 hicuParams.do_double_checking = hicudodoublecheck;
91 hicuParams.compare_to_refined = hicuctr;
92 hicuParams.use_energy_criterion = hicuuec;
93 hicuParams.use_energy_criterion_only = hicuueco;
94 hicuParams.do_variation_checking = hicudovarcheck;
95 }
96 };
97
98 }
99 #endif /* _GRID_PARAMS_H_ */
100