source: src/Parser/PcpParser.hpp@ 2fd80b5

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Last change on this file since 2fd80b5 was 650ca8c, checked in by Frederik Heber <heber@…>, 15 years ago

FIX: PcpParser had wrong default values for testsuite cases, number orbitals are wrong, no defaults for NULL strings.

  • Variables in paths are all NULL as default, this has to be caught on output and default values given.
  • some default values were not consistent with testsuite cases (Simple_configuration/2).
  • PcpParser::save() - removed some commented-out sections.
  • new function PcpParser::CalculateOrbitals() - transfered from class molecule, acting now on vector<atom *>.
  • BUGFIX: PcpParser::OutputAtoms() - wrong index for ZtoCountMap used.
  • Property mode set to 100644
File size: 2.6 KB
Line 
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
11#include <iostream>
12#include "Parser/FormatParser.hpp"
13
14/**
15 * Parser for PCP config files.
16 */
17class PcpParser : public FormatParser {
18public:
19 PcpParser();
20 ~PcpParser();
21 void load(std::istream* file);
22 void save(std::ostream* file);
23
24 bool operator==(const PcpParser& b) const;
25
26private:
27
28 void ParseThermostats(class ConfigFileBuffer * const fb);
29 void OutputAtoms(ostream *file, vector<atom *> &allatoms, map<int, int> &ZtoIndexMap);
30 void OutputElements(ostream *file, vector<atom *> &allatoms, map<int, int> &ZtoIndexMap);
31 void CalculateOrbitals(vector<atom *> &allatoms);
32
33 struct StructParallelization {
34 int ProcPEGamma;
35 int ProcPEPsi;
36 } Parallelization;
37
38 /*
39 * Contains all the paths and names
40 */
41 struct StructPaths {
42 char *databasepath;
43 char *configpath;
44 char *configname;
45 char *mainname;
46 char *defaultpath;
47 char *pseudopotpath;
48 } Paths;
49
50 /*
51 * Contains all Do/Don't switches
52 */
53 struct StructSwitches {
54 int DoConstrainedMD;
55 int DoOutVis;
56 int DoOutMes;
57 int DoOutNICS;
58 int DoOutOrbitals;
59 int DoOutCurrent;
60 int DoFullCurrent;
61 int DoPerturbation;
62 int DoWannier;
63 } Switches;
64
65 /*
66 * Contains parameters regarding localization of orbitals or magnetic perturbation
67 */
68 struct StructLocalizedOrbitals {
69 int CommonWannier;
70 double SawtoothStart;
71 int VectorPlane;
72 double VectorCut;
73 int UseAddGramSch;
74 int Seed;
75 double EpsWannier;
76 } LocalizedOrbitals;
77
78 /*
79 * Contains all step count and other epsilon threshold parameters
80 */
81 struct StructStepCounts {
82 int MaxMinStopStep;
83 int InitMaxMinStopStep;
84
85 int OutVisStep;
86 int OutSrcStep;
87 int MaxPsiStep;
88
89 int MaxOuterStep;
90
91 int MaxMinStep;
92 double RelEpsTotalEnergy;
93 double RelEpsKineticEnergy;
94 int MaxMinGapStopStep;
95 int MaxInitMinStep;
96 double InitRelEpsTotalEnergy;
97 double InitRelEpsKineticEnergy;
98 int InitMaxMinGapStopStep;
99 } StepCounts;
100
101 /*
102 * Contains all parameters specific to the plane wave basis set
103 */
104 struct StructPlaneWaveSpecifics {
105 int PsiType;
106 int MaxPsiDouble;
107 int PsiMaxNoUp;
108 int PsiMaxNoDown;
109 double ECut;
110 int MaxLevel;
111 int RiemannTensor;
112 int LevRFactor;
113 int RiemannLevel;
114 int Lev0Factor;
115 int RTActualUse;
116 int AddPsis;
117 double RCut;
118 } PlaneWaveSpecifics;
119
120 bool FastParsing;
121
122 double Deltat;
123 int IsAngstroem;
124 int RelativeCoord;
125 int StructOpt;
126 int MaxTypes;
127 string basis;
128};
129
130#endif /* PCPPARSER_HPP_ */
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