source: src/Parser/PcpParser.hpp@ c1db05

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Last change on this file since c1db05 was 56f73b, checked in by Frederik Heber <heber@…>, 14 years ago

Added config.h also to all header files, code check test ascertain this in the future.

  • as we want to use config.h to pass stuff such as MEMDEBUG, NDEBUG, LOG_OBSERVER, we have to make sure that it is present in each and every file.
  • split up CodeChecks/testsuite.at: each test has its own .at file.
  • Property mode set to 100644
File size: 3.1 KB
RevLine 
[43dad6]1/*
2 * PcpParser.hpp
3 *
4 * Created on: 12.06.2010
5 * Author: heber
6 */
7
8#ifndef PCPPARSER_HPP_
9#define PCPPARSER_HPP_
10
[56f73b]11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16
[986ed3]17#include <iosfwd>
[650ca8c]18#include "Parser/FormatParser.hpp"
[43dad6]19
20/**
21 * Parser for PCP config files.
22 */
23class PcpParser : public FormatParser {
24public:
25 PcpParser();
26 ~PcpParser();
27 void load(std::istream* file);
[73916f]28 void save(std::ostream* file, const std::vector<atom *> &atoms);
[43dad6]29
[1b2d30]30 bool operator==(const PcpParser& b) const;
31
[43dad6]32private:
33
34 void ParseThermostats(class ConfigFileBuffer * const fb);
[73916f]35 void OutputAtoms(ostream *file, const std::vector<atom *> &allatoms, map<int, int> &ZtoIndexMap);
36 void OutputElements(ostream *file, const std::vector<atom *> &allatoms, map<int, int> &ZtoIndexMap);
37 void CalculateOrbitals(const std::vector<atom *> &allatoms);
[43dad6]38
[97b825]39 class StructParallelization {
40 public:
41 StructParallelization();
42 ~StructParallelization();
43
[43dad6]44 int ProcPEGamma;
45 int ProcPEPsi;
46 } Parallelization;
47
48 /*
49 * Contains all the paths and names
50 */
[97b825]51 class StructPaths {
52 public:
53 StructPaths();
54 ~StructPaths();
55
[43dad6]56 char *databasepath;
57 char *configname;
58 char *mainname;
59 char *defaultpath;
60 char *pseudopotpath;
61 } Paths;
62
63 /*
64 * Contains all Do/Don't switches
65 */
[97b825]66 class StructSwitches {
67 public:
68 StructSwitches();
69 ~StructSwitches();
70
[43dad6]71 int DoConstrainedMD;
72 int DoOutVis;
73 int DoOutMes;
74 int DoOutNICS;
75 int DoOutOrbitals;
76 int DoOutCurrent;
77 int DoFullCurrent;
78 int DoPerturbation;
79 int DoWannier;
80 } Switches;
81
82 /*
83 * Contains parameters regarding localization of orbitals or magnetic perturbation
84 */
[97b825]85 class StructLocalizedOrbitals {
86 public:
87 StructLocalizedOrbitals();
88 ~StructLocalizedOrbitals();
89
[43dad6]90 int CommonWannier;
91 double SawtoothStart;
92 int VectorPlane;
93 double VectorCut;
94 int UseAddGramSch;
95 int Seed;
96 double EpsWannier;
97 } LocalizedOrbitals;
98
99 /*
100 * Contains all step count and other epsilon threshold parameters
101 */
[97b825]102 class StructStepCounts {
103 public:
104 StructStepCounts();
105 ~StructStepCounts();
106
[43dad6]107 int MaxMinStopStep;
108 int InitMaxMinStopStep;
109
110 int OutVisStep;
111 int OutSrcStep;
112 int MaxPsiStep;
113
114 int MaxOuterStep;
115
116 int MaxMinStep;
117 double RelEpsTotalEnergy;
118 double RelEpsKineticEnergy;
119 int MaxMinGapStopStep;
120 int MaxInitMinStep;
121 double InitRelEpsTotalEnergy;
122 double InitRelEpsKineticEnergy;
123 int InitMaxMinGapStopStep;
124 } StepCounts;
125
126 /*
127 * Contains all parameters specific to the plane wave basis set
128 */
[97b825]129 class StructPlaneWaveSpecifics {
130 public:
131 StructPlaneWaveSpecifics();
132 ~StructPlaneWaveSpecifics();
133
[43dad6]134 int PsiType;
135 int MaxPsiDouble;
136 int PsiMaxNoUp;
137 int PsiMaxNoDown;
138 double ECut;
139 int MaxLevel;
140 int RiemannTensor;
141 int LevRFactor;
142 int RiemannLevel;
143 int Lev0Factor;
144 int RTActualUse;
145 int AddPsis;
146 double RCut;
147 } PlaneWaveSpecifics;
148
149 bool FastParsing;
150
151 double Deltat;
152 int IsAngstroem;
153 int RelativeCoord;
154 int StructOpt;
155 int MaxTypes;
156 string basis;
157};
158
159#endif /* PCPPARSER_HPP_ */
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