[1bef07] | 1 | /*
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| 2 | * Project: MoleCuilder
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| 3 | * Description: creates and alters molecular systems
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[0aa122] | 4 | * Copyright (C) 2010-2012 University of Bonn. All rights reserved.
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[94d5ac6] | 5 | *
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| 6 | *
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| 7 | * This file is part of MoleCuilder.
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| 8 | *
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| 9 | * MoleCuilder is free software: you can redistribute it and/or modify
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| 10 | * it under the terms of the GNU General Public License as published by
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| 11 | * the Free Software Foundation, either version 2 of the License, or
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| 12 | * (at your option) any later version.
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| 13 | *
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| 14 | * MoleCuilder is distributed in the hope that it will be useful,
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| 15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 17 | * GNU General Public License for more details.
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| 18 | *
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| 19 | * You should have received a copy of the GNU General Public License
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| 20 | * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
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[1bef07] | 21 | */
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| 22 |
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| 23 | /*
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| 24 | * Psi3Parser_Parameters.cpp
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| 25 | *
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| 26 | * Created on: Feb 3, 2011
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| 27 | * Author: heber
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| 28 | */
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| 29 |
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| 30 | // include config.h
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| 31 | #ifdef HAVE_CONFIG_H
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| 32 | #include <config.h>
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| 33 | #endif
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| 34 |
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| 35 | #include "CodePatterns/MemDebug.hpp"
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| 36 |
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[7f570c] | 37 | #include <string>
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| 38 |
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| 39 | #include "CodePatterns/Assert.hpp"
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[1bef07] | 40 | #include "CodePatterns/Log.hpp"
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| 41 |
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| 42 | #include "Psi3Parser.hpp"
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| 43 |
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| 44 | #include "Psi3Parser_Parameters.hpp"
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| 45 |
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[118f1e] | 46 | #include "Parameters/Parameter.hpp"
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[1bef07] | 47 |
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[118f1e] | 48 | // TODO: Value<bool>::getAsString() must be defined inline otherwise we get multiple definition of virtual thunk compilation errors
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[1bef07] | 49 | template <>
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[e45c1d] | 50 | inline const std::string Value<bool>::getAsString() const throw(ParameterValueException)
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[1bef07] | 51 | {
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[e45c1d] | 52 | if(!ValueSet)
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| 53 | throw ParameterValueException();
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[1bef07] | 54 | if (value)
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| 55 | return std::string("yes");
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| 56 | else
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| 57 | return std::string("no");
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| 58 | }
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| 59 |
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[118f1e] | 60 | // TODO: Value<bool>::setAsString must be defined inline otherwise we get multiple definition of virtual thunk compilation errors
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[1bef07] | 61 | template <>
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[e45c1d] | 62 | inline void Value<bool>::setAsString(const std::string _value) throw(ParameterException)
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[1bef07] | 63 | {
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| 64 | if (_value == std::string("yes")) {
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[118f1e] | 65 | set(true);
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[1bef07] | 66 | } else if (_value == std::string("no")) {
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[118f1e] | 67 | set(false);
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[1bef07] | 68 | } else {
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[e45c1d] | 69 | throw ParameterValueException();
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[1bef07] | 70 | }
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| 71 | }
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| 72 |
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| 73 |
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| 74 | Psi3Parser_Parameters::Psi3Parser_Parameters()
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| 75 | {
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| 76 | Init();
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| 77 | }
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| 78 |
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| 79 | void Psi3Parser_Parameters::Init()
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| 80 | {
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| 81 | // add all known basis
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| 82 | //initBasis();
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| 83 |
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| 84 | // add all parameter names
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| 85 | {
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| 86 | ParamNames.clear();
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| 87 | ParamNames.resize(unknownParam);
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| 88 | ParamNames[labelParam] = "label";
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| 89 | ParamNames[jobtypeParam] = "jobtype";
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| 90 | ParamNames[wavefunctionParam] = "wfn";
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| 91 | ParamNames[maxiterParam] = "maxiter";
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| 92 | ParamNames[referenceParam] = "reference";
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| 93 | ParamNames[basisParam] = "basis";
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| 94 | ParamNames[freeze_coreParam] = "freeze_core";
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| 95 | ParamNames[unitsParam] = "units";
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| 96 | ParamNames[dertypeParam] = "dertype";
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| 97 | ParamNames[originParam] = "origin";
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[a67cf0] | 98 | ParamNames[multiplicityParam] = "multp";
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[1bef07] | 99 | ParamNames[chargeParam] = "charge";
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| 100 | ParamNames[soccParam] = "socc";
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| 101 | ParamNames[doccParam] = "docc";
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| 102 | ParamNames[subgroupParam] = "subgroup";
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| 103 | ParamNames[unique_axisParam] = "unique_axis";
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| 104 | }
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| 105 |
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| 106 | // create freeze_core parameter
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| 107 | {
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| 108 | ValidFreezeCore.clear();
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| 109 | ValidFreezeCore.resize(unknownFreezeCore);
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| 110 | ValidFreezeCore[YES]="yes";
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| 111 | ValidFreezeCore[TRUE]="true";
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| 112 | ValidFreezeCore[NO]="no";
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| 113 | ValidFreezeCore[FALSE]="false";
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| 114 | ValidFreezeCore[SMALL]="small";
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| 115 | ValidFreezeCore[LARGE]="large";
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| 116 | appendParameter(
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[118f1e] | 117 | new Parameter<std::string>(
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[1bef07] | 118 | ParamNames[freeze_coreParam],
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| 119 | ValidFreezeCore,
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| 120 | ValidFreezeCore[YES]));
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| 121 | }
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| 122 |
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| 123 | // create units parameter
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| 124 | {
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| 125 | ValidUnits.clear();
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| 126 | ValidUnits.resize(unknownUnits);
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| 127 | ValidUnits[angstrom]="angstrom";
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| 128 | ValidUnits[bohr]="bohr";
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| 129 | appendParameter(
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[118f1e] | 130 | new Parameter<std::string>(
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[1bef07] | 131 | ParamNames[unitsParam],
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| 132 | ValidUnits,
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| 133 | ValidUnits[angstrom]));
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| 134 | }
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| 135 |
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| 136 | // create dertype parameter
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| 137 | {
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| 138 | ValidDerivativeType.clear();
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| 139 | ValidDerivativeType.resize(unknownDerivativeType);
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| 140 | ValidDerivativeType[NONE]="none";
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| 141 | appendParameter(
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[118f1e] | 142 | new Parameter<std::string>(
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[1bef07] | 143 | ParamNames[dertypeParam],
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| 144 | ValidDerivativeType,
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| 145 | ValidDerivativeType[NONE]));
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| 146 | }
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| 147 |
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| 148 | // create unique_axis parameter
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| 149 | {
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| 150 | ValidUniqueAxis.clear();
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| 151 | ValidUniqueAxis.resize(unknownUniqueAxis);
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| 152 | ValidUniqueAxis[X]="x";
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| 153 | ValidUniqueAxis[Y]="y";
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| 154 | ValidUniqueAxis[Z]="z";
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| 155 | appendParameter(
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[118f1e] | 156 | new Parameter<std::string>(
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[1bef07] | 157 | ParamNames[unique_axisParam],
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| 158 | ValidUniqueAxis,
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| 159 | ValidUniqueAxis[X]));
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| 160 | }
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| 161 |
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| 162 | // create jobtype parameter
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| 163 | {
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| 164 | ValidJobtypes.clear();
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| 165 | ValidJobtypes.resize(unknownJobtype);
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| 166 | ValidJobtypes[SP]="sp";
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| 167 | ValidJobtypes[OPT]="opt";
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| 168 | ValidJobtypes[DISP]="disp";
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| 169 | ValidJobtypes[FREQ]="freq";
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| 170 | ValidJobtypes[SYMM_FREQ]="symm_freq";
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| 171 | ValidJobtypes[DBOC]="dboc";
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| 172 | ValidJobtypes[RESPONSE]="response";
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| 173 | appendParameter(
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[118f1e] | 174 | new Parameter<std::string>(
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[1bef07] | 175 | ParamNames[jobtypeParam],
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| 176 | ValidJobtypes,
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| 177 | ValidJobtypes[SP]));
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| 178 | }
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| 179 |
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| 180 | // create wavefunction parameter
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| 181 | {
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| 182 | ValidWavefunction.clear();
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| 183 | ValidWavefunction.resize(unknownWavefunction);
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| 184 | ValidWavefunction[SCF]="scf";
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| 185 | ValidWavefunction[MP2]="mp2";
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| 186 | ValidWavefunction[MP2R12]="mp2r12";
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| 187 | ValidWavefunction[CIS]="cis";
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| 188 | ValidWavefunction[DETCI]="detci";
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| 189 | ValidWavefunction[CASSCF]="casscf";
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| 190 | ValidWavefunction[RASSCF]="rasscf";
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| 191 | ValidWavefunction[CCSD]="ccsd";
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| 192 | ValidWavefunction[CCSD_T]="ccsd_t";
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| 193 | ValidWavefunction[BCCD]="bccd";
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| 194 | ValidWavefunction[BCCD_T]="bccd_t";
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| 195 | ValidWavefunction[EOM_CCSD]="eom_ccsd";
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| 196 | ValidWavefunction[ZAPTN]="zaptn";
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| 197 | appendParameter(
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[118f1e] | 198 | new Parameter<std::string>(
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[1bef07] | 199 | ParamNames[wavefunctionParam],
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| 200 | ValidWavefunction,
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| 201 | ValidWavefunction[SCF]));
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| 202 | }
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| 203 |
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| 204 | // create reference parameter
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| 205 | {
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| 206 | ValidReference.clear();
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| 207 | ValidReference.resize(unknownReference);
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| 208 | ValidReference[RHF]="rhf";
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| 209 | ValidReference[ROHF]="rohf";
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| 210 | ValidReference[UHF]="uhf";
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| 211 | ValidReference[TWOCON]="twocon";
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| 212 | appendParameter(
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[118f1e] | 213 | new Parameter<std::string>(
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[1bef07] | 214 | ParamNames[referenceParam],
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| 215 | ValidReference,
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| 216 | ValidReference[RHF]));
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| 217 | }
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| 218 |
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| 219 | // add all continuous parameters
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| 220 | {
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[118f1e] | 221 | appendParameter(new Parameter<string>(ParamNames[labelParam], std::string("unknown job")));
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| 222 | appendParameter(new Parameter<int>(ParamNames[maxiterParam], 80));
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| 223 | appendParameter(new Parameter<string>(ParamNames[basisParam], std::string("cc-pVTZ")));
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| 224 | appendParameter(new Parameter<string>(ParamNames[originParam], std::string("(0.0\t0.0\t0.0)"))); // TODO: this should be a vector
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| 225 | appendParameter(new Parameter<int>(ParamNames[multiplicityParam], 1));
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| 226 | appendParameter(new Parameter<int>(ParamNames[chargeParam], 0));
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| 227 | appendParameter(new Parameter<string>(ParamNames[soccParam], std::string("()")));
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| 228 | appendParameter(new Parameter<string>(ParamNames[doccParam], std::string("()")));
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| 229 | appendParameter(new Parameter<string>(ParamNames[subgroupParam], std::string("")));
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[1bef07] | 230 | }
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| 231 | }
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| 232 |
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| 233 | Psi3Parser_Parameters::~Psi3Parser_Parameters()
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| 234 | {}
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| 235 |
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| 236 | /** Getter for a specific Parameter.
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| 237 | *
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| 238 | * @param param index among enum Parameters
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| 239 | * @return value of the desired Parameters
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| 240 | */
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| 241 | const std::string Psi3Parser_Parameters::getParameter(const enum Parameters param) const
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| 242 | {
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[118f1e] | 243 | return FormatParser_Parameters::getParameter(ParamNames[param])->getAsString();
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[1bef07] | 244 | }
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| 245 |
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| 246 | /** Setter for a specific Parameter.
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| 247 | *
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| 248 | * @param param index among enum Parameters
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| 249 | * @param _value value to set desired Parameter to
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| 250 | */
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| 251 | void Psi3Parser_Parameters::setParameter(const enum Parameters param, const std::string &_value)
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| 252 | {
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| 253 | const std::string &name = getParameterName(param);
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[118f1e] | 254 | FormatParser_Parameters::getParameter(name)->setAsString(_value);
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[1bef07] | 255 | }
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| 256 |
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| 257 | /** Getter for name of a specific Parameter.
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| 258 | *
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| 259 | * @param param index among enum Parameters
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| 260 | * @return name of the desired Parameter
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| 261 | */
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| 262 | const std::string &Psi3Parser_Parameters::getParameterName(const enum Parameters param) const
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| 263 | {
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| 264 | return ParamNames[param];
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| 265 | }
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| 266 |
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[c17091] | 267 | /** Getter for name of a specific Reference.
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| 268 | *
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| 269 | * @param reference index among enum Reference
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| 270 | * @return name of the desired Reference
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| 271 | */
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| 272 | const std::string &Psi3Parser_Parameters::getReferenceName(const enum Reference reference) const
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| 273 | {
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| 274 | return ValidReference[reference];
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| 275 | }
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| 276 |
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[1bef07] | 277 | /** Checks whether all elements in the world also have parameters in the basis.
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| 278 | *
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| 279 | * @return true - all elements parametrized, false - at least one element is missing.
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| 280 | */
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| 281 | bool Psi3Parser_Parameters::checkWorldElementsAgainstCurrentBasis() const
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| 282 | {
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[47d041] | 283 | ELOG(0, "Psi3Parser_Parameters::checkWorldElementsAgainstCurrentBasis() - not implemented yet.");
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[1bef07] | 284 |
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| 285 | return false;
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| 286 | }
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| 287 |
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