source: src/Parser/Psi3Parser_Parameters.hpp@ 3fb9ab

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Last change on this file since 3fb9ab was a2f5e5, checked in by Frederik Heber <heber@…>, 12 years ago

FIX: Cleaned up includes in Psi3Parser_Parameters.

  • Property mode set to 100644
File size: 6.8 KB
RevLine 
[1bef07]1/*
2 * Psi3Parser_Parameters.hpp
3 *
4 * Created on: Feb 3, 2011
5 * Author: heber
6 */
7
8#ifndef PSI3PARSER_PARAMETERS_HPP_
9#define PSI3PARSER_PARAMETERS_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include <list>
17#include <map>
18#include <vector>
19
20#include "Parser/FormatParser_Parameters.hpp"
21
22
23class Psi3Parser;
24
25class Psi3Parser_Parameters : public FormatParser_Parameters
26{
27 // Psi3Parser should be friend to access params directly for types.
28 friend class Psi3Parser;
29 // ParserPsi3UnitTest needs to be friend to check types contained in params.
30 friend class ParserPsi3UnitTest;
31
32public:
33 /** Constructor of Psi3Parser_Parameters.
34 *
35 */
36 Psi3Parser_Parameters();
37
38 /** Destructor of Psi3Parser_Parameters.
39 *
40 */
41 virtual ~Psi3Parser_Parameters();
42
43 /** Enumeration of all known Parameters to allow placing them in vectors, maps.
44 *
45 */
46 enum Parameters {
47 labelParam, //!< labelParam, name of the computation appears in output file
48 jobtypeParam, //!< jobtypeParam, type of job to perform (single point, ...)
49 wavefunctionParam,//!< wfnParam, wavefunction type
50 maxiterParam, //!< maxiterParam, maximum number of iterations
51 referenceParam, //!< referenceParam, type of self-consistent field calculation
52 basisParam, //!< basisParam, name of the basis
53 freeze_coreParam, //!< freeze_coreParam, whether to freeze core orbitals automatically or not
54 unitsParam, //!< unitsParam, unit of length
55 dertypeParam, //!< dertypeParam, type of derivative to use
56 originParam, //!< originParam, origin of the system
[a67cf0]57 multiplicityParam,//!< multipParam, multiplicity of the molecule (2S+1) in case of unrestricted calculations
[1bef07]58 chargeParam, //!< chargeParam, charge of the molecule
59 soccParam, //!< soccParam, singly occupied orbitals in each irreducible representation
60 doccParam, //!< doccParam, doubly occupied orbitals in each irreducible representation
61 subgroupParam, //!< subgroupParam, subgroup symmetry the system fulfulls
62 unique_axisParam, //!< unique_axisParam, unique_axis in case of degeneracy for the given subgroup
63 unknownParam}; //!< unknownParam, designates an unknown parameter
64
65 /** Enumeration of all known job typs.
66 *
67 */
68 enum Jobtype {
69 SP, //!< single-point energy calculation
70 OPT, //!< geometry optimization
71 DISP, //!< different displaced geometries
72 FREQ, //!< frequency calculation
73 SYMM_FREQ, //!< frequency calculation for symmetric vibrational modes only
74 DBOC, //!< Diagonal Born-Oppenheimer correction energy calculation
75 RESPONSE, //!< response properties calculation
76 unknownJobtype //!< designates an unknown job type
77 };
78
79 /** Enumeration of all known wavefunction.
80 *
81 */
82 enum Wavefunction {
83 SCF, //!< Self-Consistent Field
84 MP2, //!< Moeller-Plesset perturbation theory to second order
85 MP2R12, //!< Moeller-Plesset perturbation theory to second order with r12 functional
86 CIS, //!< Complete Inverse Space
87 DETCI, //!< Determinatal Configuration Interaction
88 CASSCF, //!< Complete Active Space Self-Consistent Field
89 RASSCF, //!< Restriced Active Space Self-Consistent Field
90 CCSD, //!< Coupled Cluster with Singles and Doubles
91 CCSD_T, //!< Coupled Cluster with Singles, Doubles, and Triples
92 BCCD, //!< some Coupled Cluster with Singles and Doubles
93 BCCD_T, //!< some Coupled Cluster with Singles, Doubles, and Triples
94 EOM_CCSD, //!< some other Coupled Cluster with Singles and Doubles
95 ZAPTN, //!< unknown type?
96 unknownWavefunction //!< designates an unknown wavefunction
97 };
98
99 /** Enumeration of all known reference.
100 *
101 */
102 enum Reference {
103 RHF, //!< Restricted Hartree-Fock equations
104 ROHF, //!< Restricted Open Shell Hartree-Fock equations
105 UHF, //!< Unrestricted Hartree-Fock equations
106 TWOCON, //!< Special Unrestricted Hartree-Fock equations
107 unknownReference //!< designates an unknown reference
108 };
109
110 /** Enumeration of all known unique_axis values.
111 *
112 */
113 enum UniqueAxis {
114 X, //!< x axis
115 Y, //!< y axis
116 Z, //!< z axis
117 unknownUniqueAxis //!< designates an unknown unique axis
118 };
119
120 /** Enumeration of all known length units.
121 *
122 */
123 enum Units {
124 angstrom, //!< angstroem units of length
125 bohr, //!< bohr units of length
126 unknownUnits //!< designates an unknown unit
127 };
128
129 /** Enumeration of all known length dertypes.
130 *
131 */
132 enum DerivativeType {
133 NONE, //!< no derivative calculation
134 unknownDerivativeType //!< designates an unknown dertype
135 };
136
137 /** Enumeration of all known unique freeze_core values.
138 *
139 */
140 enum FreezeCore {
141 YES, //!< freeze cores automatically
142 TRUE, //!< same as YES
143 NO, //!< don't freeze cores
144 FALSE, //!< same as NO
145 SMALL, //!< for elements Na-Ar
146 LARGE, //!< for elements Na-Ar
147 unknownFreezeCore //!< designates an unknown freeze_core
148 };
149
150 // enum to string getters
151 const std::string getParameter(const enum Parameters param) const;
152 void setParameter(const enum Parameters param, const std::string &);
153 const std::string &getParameterName(const enum Parameters param) const;
[c17091]154 const std::string &getReferenceName(const enum Reference reference) const;
[1bef07]155
156private:
157 //!> vector with all available dertype in same order as enum DerivativeType.
158 std::vector<std::string> ValidDerivativeType;
159
160 //!> vector with all available unit in same order as enum Units.
161 std::vector<std::string> ValidUnits;
162
163 //!> vector with all available unique_axis in same order as enum UniqueAxis.
164 std::vector<std::string> ValidUniqueAxis;
165
166 //!> vector with all available freeze_core in same order as enum FreezeCore.
167 std::vector<std::string> ValidFreezeCore;
168
169 //!> vector with all available job types in same order as enum Jobtypes.
170 std::vector<std::string> ValidJobtypes;
171
172 //!> vector with all available wavefunction in same order as enum Wavefunction.
173 std::vector<std::string> ValidWavefunction;
174
175 //!> vector with all available reference in same order as enum Reference.
176 std::vector<std::string> ValidReference;
177
178 bool checkWorldElementsAgainstCurrentBasis() const;
179
180 /** Global initialization in cstor.
181 *
182 */
183 void Init();
184
185// /** Initializes BasisList.
186// *
187// */
188// void initBasis();
189
190 //!> vector with all parameter names in same order as enum Parameters
191 std::vector<std::string> ParamNames;
192
193 //!> typedef for the list of all available basis sets
194 typedef std::map<std::string, std::list<std::string> > BasisMapType;
195
196 //!> list of all basis along with their present element parametrization
197 BasisMapType BasisList;
198};
199
200#endif /* PSI3PARSER_PARAMETERS_HPP_ */
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