DFT-EFE
 
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Defaults.h
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1/******************************************************************************
2 * Copyright (c) 2021. *
3 * The Regents of the University of Michigan and DFT-EFE developers. *
4 * *
5 * This file is part of the DFT-EFE code. *
6 * *
7 * DFT-EFE is free software: you can redistribute it and/or modify *
8 * it under the terms of the Lesser GNU General Public License as *
9 * published by the Free Software Foundation, either version 3 of *
10 * the License, or (at your option) any later version. *
11 * *
12 * DFT-EFE is distributed in the hope that it will be useful, but *
13 * WITHOUT ANY WARRANTY; without even the implied warranty *
14 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. *
15 * See the Lesser GNU General Public License for more details. *
16 * *
17 * You should have received a copy of the GNU Lesser General Public *
18 * License at the top level of DFT-EFE distribution. If not, see *
19 * <https://www.gnu.org/licenses/>. *
20 ******************************************************************************/
21
22/*
23 * @author Avirup Sircar
24 */
25
26#ifndef dftefeSphericalDataDefaults_h
27#define dftefeSphericalDataDefaults_h
28
29#include <utils/TypeConfig.h>
30#include <map>
31#include <vector>
32
33namespace dftefe
34{
35 namespace atoms
36 {
38 {
39 public:
40 //
41 // The polar angle tolerance
42 //
43 static const double POL_ANG_TOL;
44
45 //
46 // The tolerance in the derivative calcuation of the
47 // smooth cutoff function ananlytically
48 //
49 static const double CUTOFF_TOL;
50
51 //
52 // Tolerance to see if an atom is close to quadrature point for
53 // cases where derivative at theatom is not defined
54 //
55 static const double RADIUS_TOL;
56
57 //
58 // The spherical data are defined for a 3 dimensional case only for now.
59 //
60 static const size_type DEFAULT_DIM;
61
62 }; // end of class SphericalDataDefaults
63
65 {
66 public:
67 //
68 // lookup maps for upf file
69 //
70 static const std::map<std::string, std::string> UPF_PARENT_PATH_LOOKUP;
71
72 static const std::vector<std::string> METADATANAMES;
73
74 }; // end of class AtomSphDataPSPDefaults
75
76 } // end of namespace atoms
77} // end of namespace dftefe
78#endif // dftefeSphericalDataDefaults_h
Definition: Defaults.h:65
static const std::map< std::string, std::string > UPF_PARENT_PATH_LOOKUP
Definition: Defaults.h:70
static const std::vector< std::string > METADATANAMES
Definition: Defaults.h:72
Definition: Defaults.h:38
static const double POL_ANG_TOL
Setting all the SphericalDataDefaults.
Definition: Defaults.h:43
static const size_type DEFAULT_DIM
Definition: Defaults.h:60
static const double RADIUS_TOL
Definition: Defaults.h:55
static const double CUTOFF_TOL
Definition: Defaults.h:49
dealii includes
Definition: AtomFieldDataSpherical.cpp:31
unsigned int size_type
Definition: TypeConfig.h:8