ergo
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00001 /* Ergo, version 3.2, a program for linear scaling electronic structure 00002 * calculations. 00003 * Copyright (C) 2012 Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek. 00004 * 00005 * This program is free software: you can redistribute it and/or modify 00006 * it under the terms of the GNU General Public License as published by 00007 * the Free Software Foundation, either version 3 of the License, or 00008 * (at your option) any later version. 00009 * 00010 * This program is distributed in the hope that it will be useful, 00011 * but WITHOUT ANY WARRANTY; without even the implied warranty of 00012 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 00013 * GNU General Public License for more details. 00014 * 00015 * You should have received a copy of the GNU General Public License 00016 * along with this program. If not, see <http://www.gnu.org/licenses/>. 00017 * 00018 * Primary academic reference: 00019 * KohnâSham Density Functional Theory Electronic Structure Calculations 00020 * with Linearly Scaling Computational Time and Memory Usage, 00021 * Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek, 00022 * J. Chem. Theory Comput. 7, 340 (2011), 00023 * <http://dx.doi.org/10.1021/ct100611z> 00024 * 00025 * For further information about Ergo, see <http://www.ergoscf.org>. 00026 */ 00027 00028 #if !defined(_GRID_PARAMS_H_) 00029 #define _GRID_PARAMS_H_ 1 00030 00031 #include "grid_atomic.h" 00032 00033 namespace Dft { 00034 00036 struct HiCuGridParams { 00037 ergo_real maxError; 00038 ergo_real box_size; 00039 ergo_real start_box_size_debug; 00040 int use_error_per_volume; 00041 int do_double_checking; 00042 int compare_to_refined; 00043 int use_energy_criterion; 00044 int use_energy_criterion_only; 00045 int do_variation_checking; 00046 }; 00047 00049 struct GridParams { 00053 ergo_real boxSize; 00054 ergo_real radint; 00055 int angmin; 00056 int angmax; 00057 typedef enum { GC2, LMG, TURBO } RadialScheme; 00058 typedef enum { TYPE_STANDARD, TYPE_HICU } GridType; 00059 RadialScheme radialGridScheme; 00060 GridType gridType; 00061 bool cubicBoxes; 00063 /* The following are HiCu grid parameters. */ 00064 HiCuGridParams hicuParams; 00065 explicit GridParams(ergo_real r_ = 1e-9, int a1 = 6, int a2 = 30, 00066 ergo_real bs = 5.0, bool cubic = false, 00067 ergo_real hicume = 1e-7, 00068 ergo_real hicubs = 1.5, ergo_real hicusbsd = 0, 00069 int hicuerrpervol = 0, 00070 int hicudodoublecheck = 1, 00071 int hicuctr = 0, int hicuuec = 0,int hicuueco = 0, 00072 int hicudovarcheck = 0) 00073 : boxSize(bs), radint(r_), angmin(a1), angmax(a2), radialGridScheme(LMG), 00074 gridType(TYPE_STANDARD), cubicBoxes(cubic) 00075 { 00076 hicuParams.maxError = hicume; 00077 hicuParams.box_size = hicubs; 00078 hicuParams.start_box_size_debug = hicusbsd; 00079 hicuParams.use_error_per_volume = hicuerrpervol; 00080 hicuParams.do_double_checking = hicudodoublecheck; 00081 hicuParams.compare_to_refined = hicuctr; 00082 hicuParams.use_energy_criterion = hicuuec; 00083 hicuParams.use_energy_criterion_only = hicuueco; 00084 hicuParams.do_variation_checking = hicudovarcheck; 00085 } 00086 }; 00087 00088 } 00089 #endif /* _GRID_PARAMS_H_ */