Changeset 44fce5
- Timestamp:
- Feb 7, 2011, 10:43:41 AM (14 years ago)
- Branches:
- Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable
- Children:
- 963321a
- Parents:
- 61d69a4
- git-author:
- Frederik Heber <heber@…> (02/04/11 12:43:30)
- git-committer:
- Frederik Heber <heber@…> (02/07/11 10:43:41)
- Location:
- src/Parser
- Files:
-
- 1 added
- 6 edited
Legend:
- Unmodified
- Added
- Removed
-
src/Parser/Makefile.am
r61d69a4 r44fce5 13 13 MpqcParser.cpp \ 14 14 MpqcParser_Parameters.cpp \ 15 MpqcParser_Parameters_initBasis.cpp \ 15 16 PcpParser.cpp \ 16 17 PdbAtomInfoContainer.cpp \ -
src/Parser/MpqcParser.cpp
r61d69a4 r44fce5 123 123 *file << "\tsavestate = " << params.getString(MpqcParser_Parameters::savestateParam) << endl; 124 124 *file << "\tdo_gradient = " << params.getString(MpqcParser_Parameters::do_gradientParam) << endl; 125 if (params.getBool(MpqcParser_Parameters:: HessianParam)) {125 if (params.getBool(MpqcParser_Parameters::hessianParam)) { 126 126 *file << "\tfreq<MolecularFrequencies>: (" << endl; 127 127 *file << "\t\tmolecule=$:molecule" << endl; -
src/Parser/MpqcParser_Parameters.cpp
r61d69a4 r44fce5 45 45 TheoryNames[MBPT2_R12]="MBPT2_R12"; 46 46 47 { 48 // TODO: throw exception instead of eLog() 49 std::pair<TheoryLookupType::iterator, bool> inserter; 50 for (TheoryNamesType::iterator iter = TheoryNames.begin(); 51 iter != TheoryNames.end(); 52 ++iter) { 53 inserter = TheoryLookup.insert( make_pair(iter->second, iter->first) ); 54 if (!inserter.second) 55 DoeLog(0) && (eLog() << Verbose(0) 56 << "MpqcParser_Parameters::MpqcParser_Parameters() - Theory name already present: " 57 << (inserter.first)->second << " and " << iter->first << "!" 58 << std::endl); 59 } 60 } 61 47 62 // add all integration names 48 63 IntegrationNames[IntegralCints] = "IntegralCints"; 64 { 65 // TODO: throw exception instead of eLog() 66 std::pair<IntegrationLookupType::iterator, bool> inserter; 67 for (IntegrationNamesType::iterator iter = IntegrationNames.begin(); 68 iter != IntegrationNames.end(); 69 ++iter) { 70 inserter = IntegrationLookup.insert( make_pair(iter->second, iter->first) ); 71 if (!inserter.second) 72 DoeLog(0) && (eLog() << Verbose(0) 73 << "MpqcParser_Parameters::MpqcParser_Parameters() - Integration name already present: " 74 << (inserter.first)->second << " and " << iter->first << "!" 75 << std::endl); 76 } 77 } 49 78 50 79 // have names for all parmaters 51 ParamNames[ HessianParam] = "Hessian";80 ParamNames[hessianParam] = "Hessian"; 52 81 ParamNames[savestateParam] = "savestate"; 53 82 ParamNames[do_gradientParam] = "do_gradient"; … … 61 90 ParamNames[theoryParam] = "theory"; 62 91 92 { 93 // TODO: throw exception instead of eLog() 94 std::pair<ParamLookupType::iterator, bool> inserter; 95 for (ParamNamesType::iterator iter = ParamNames.begin(); 96 iter != ParamNames.end(); 97 ++iter) { 98 inserter = ParamLookup.insert( make_pair(iter->second, iter->first) ); 99 if (!inserter.second) 100 DoeLog(0) && (eLog() << Verbose(0) 101 << "MpqcParser_Parameters::MpqcParser_Parameters() - parameter name already present: " 102 << (inserter.first)->second << " and " << iter->first << "!" 103 << std::endl); 104 } 105 } 106 63 107 initParameters(); 64 108 } … … 66 110 void MpqcParser_Parameters::initParameters() 67 111 { 68 appendParameter( HessianParam, bool(false));112 appendParameter(hessianParam, bool(false)); 69 113 appendParameter(savestateParam, bool(false)); 70 114 appendParameter(do_gradientParam, bool(true)); … … 85 129 { 86 130 std::ostringstream output; 87 output << "Hessian=" << mpqc_params.getString(MpqcParser_Parameters:: HessianParam) << ";";131 output << "Hessian=" << mpqc_params.getString(MpqcParser_Parameters::hessianParam) << ";"; 88 132 output << "savestate=" << mpqc_params.getString(MpqcParser_Parameters::savestateParam) << ";"; 89 133 output << "do_gradient=" << mpqc_params.getString(MpqcParser_Parameters::do_gradientParam) << ";"; … … 100 144 } 101 145 102 // TODO: These should throw exceptions such that invalid user entry can be detected.103 146 std::istream & operator >> (std::istream& ist, MpqcParser_Parameters ¶ms) 104 147 { … … 106 149 tokenizer; 107 150 boost::char_separator<char> semicolonsep(";"); 108 boost::char_separator<char> equalitysep(" =");151 boost::char_separator<char> equalitysep(" ="); 109 152 std::string line; 110 double tmp;111 153 std::getline( ist, line ); 112 154 //DoLog(0) && (Log() << Verbose(0) << "INFO: full line of parameters is '" << line << "'" << std::endl); … … 121 163 tokenizer::iterator tok_valueiter = tok_paramiter; 122 164 tokenizer::iterator tok_checkiter = ++tok_valueiter; 165 // TODO: throw exception instead of ASSERT 123 166 ASSERT(tok_valueiter == params.end(), 124 167 "operator<< on MpqcParser_Parameters - missing value before ';'!"); … … 126 169 ASSERT(tok_checkiter == params.end(), 127 170 "operator<< on MpqcParser_Parameters - still tokens before ';'!"); 128 DoLog(0) && (Log() << Verbose(0) << "INFO: Token pair is " << *tok_paramiter << "," << *tok_valueiter << std::endl); 171 DoLog(0) && (Log() << Verbose(0) 172 << "INFO: Token pair is " << *tok_paramiter << "," << *tok_valueiter << std::endl); 129 173 std::stringstream value(*tok_valueiter); 130 174 131 value >> tmp; 132 // if ((MpqcParser_Parameters::params.count(*tok_paramiter) != 0) 133 // && (tmp != MpqcParser_Parameters::noset_value)) { 134 // switch (MpqcParser_Parameters::params[*tok_paramiter]) { 135 // case (MpqcParser_Parameters::param_seed): 136 // params.seed = tmp; 137 // break; 138 // default: 139 // std::cerr << "This is weird, we cannot get here!" << std::endl; 140 // } 141 // DoLog(1) && (Log() << Verbose(1) << "ACCEPT: Value for token " << *tok_paramiter << " set." << std::endl); 142 // } else { 143 // DoLog(1) && (Log() << Verbose(1) << "REJECT: Value for token " << *tok_paramiter << " not specified." << std::endl); 144 // } 175 // TODO: throw exception instead of DoeLog() 176 if ((params.haveParam(*tok_paramiter))) { 177 params.setter(params.getParam(*tok_paramiter), value); 178 } else { 179 DoeLog(0) && (eLog() << Verbose(0) 180 << *tok_paramiter << " is not a valid parameter name!" << std::endl); 181 } 145 182 } else { 146 183 ist.setstate(std::ios::eofbit); … … 151 188 152 189 153 /** Sets whether hessian is desired or not 154 * \param hessian statement 190 /** Sets a desired value in the params from a string. 191 * 192 * This is due to strict typing of C++ very ugly and boost::any does not make 193 * it any better because it offers to functions to use values directly from 194 * stringstream. Probably, because value is unknown to is as well and hence 195 * the author could not implement it beautifully, so he dropped it altogether. 196 * Grrr .... 197 * 198 * @param _param param to set 199 * @param _desired stringstream containing value as next argument 200 * @return true - type ok, false - unknown type in params. 155 201 */ 156 void MpqcParser_Parameters::setHessian(bool _hessian) 157 { 158 try { 159 params[HessianParam] = _hessian; 160 } catch(const boost::bad_any_cast &) { 161 DoeLog(0) && (eLog() << Verbose(0) 162 << "MpqcParser_Parameters::setHessian() - could not set boolean!" << std::endl); 163 } 164 } 165 166 /** Sets the desired level of solving theory to use 167 * \param _theory shorthand of the theory 168 */ 202 bool MpqcParser_Parameters::setter(enum Parameters _param, std::stringstream& _desired) { 203 if (_param == integrationParam) { 204 std::string tmp; 205 _desired >> tmp; 206 params[_param] = IntegrationLookup[tmp]; 207 } else if(_param == theoryParam) { 208 std::string tmp; 209 _desired >> tmp; 210 params[_param] = TheoryLookup[tmp]; 211 } else if (params[_param].type() == typeid(std::string)) { 212 std::string tmp; 213 _desired >> tmp; 214 params[_param] = tmp; 215 } else if (params[_param].type() == typeid(int)) { 216 int tmp; 217 _desired >> tmp; 218 params[_param] = tmp; 219 } else if (params[_param].type() == typeid(double)) { 220 double tmp; 221 _desired >> tmp; 222 params[_param] = tmp; 223 } else if (params[_param].type() == typeid(bool)) { 224 std::string tmp; 225 _desired >> tmp; 226 if (tmp == "yes") { 227 params[_param] = bool(true); 228 } else if (tmp == "no") { 229 params[_param] = bool(false); 230 } else { 231 DoeLog(0) && (eLog() << Verbose(0) 232 << "MpqcParser_Parameters::setter() - unknown boolean key " 233 << tmp << "!" << std::endl); 234 } 235 } else { 236 DoeLog(0) && (eLog() << Verbose(0) 237 << "MpqcParser_Parameters::setter() - unknown type!" << std::endl); 238 return false; 239 } 240 return true; 241 } 242 243 169 244 void MpqcParser_Parameters::setTheory(enum Theory _theory) 170 245 { 246 // TODO: throw exception instead of eLog() 171 247 try { 172 248 params[theoryParam] = _theory; 173 249 } catch(const boost::bad_any_cast &) { 174 250 DoeLog(0) && (eLog() << Verbose(0) 175 << "MpqcParser_Parameters::setHessian() - could not set boolean!" << std::endl); 176 } 251 << "MpqcParser_Parameters::setTheory() - could not set boolean!" << std::endl); 252 } 253 } 254 255 void MpqcParser_Parameters::setIntegration(enum MpqcParser_Parameters::IntegrationMethod _integration){ 256 // TODO: throw exception instead of eLog() 257 try { 258 params[integrationParam] = _integration; 259 } catch(const boost::bad_any_cast &) { 260 DoeLog(0) && (eLog() << Verbose(0) 261 << "MpqcParser_Parameters::setIntegration() - could not set boolean!" << std::endl); 262 } 263 } 264 265 bool MpqcParser_Parameters::haveParam(std::string _name) const 266 { 267 return ParamLookup.count(_name) != 0; 268 } 269 270 enum MpqcParser_Parameters::Parameters MpqcParser_Parameters::getParam(std::string _name) 271 { 272 return ParamLookup[_name]; 177 273 } 178 274 … … 180 276 { 181 277 enum IntegrationMethod value; 278 // TODO: throw exception instead of eLog() 182 279 try { 183 280 value = boost::any_cast<enum IntegrationMethod>(params[integrationParam]); … … 193 290 { 194 291 enum Theory value; 292 // TODO: throw exception instead of eLog() 195 293 try { 196 294 value = boost::any_cast<enum Theory>(params[theoryParam]); … … 210 308 bool test; 211 309 switch (_param) { 212 case HessianParam:310 case hessianParam: 213 311 case savestateParam: 214 312 case do_gradientParam: … … 220 318 break; 221 319 case integrationParam: 320 // TODO: throw exception instead of eLog() 222 321 try { 223 322 Iindex = boost::any_cast<enum IntegrationMethod>(params[_param]); … … 230 329 break; 231 330 case theoryParam: 331 // TODO: throw exception instead of eLog() 232 332 try { 233 333 Tindex = boost::any_cast<enum Theory>(params[_param]); … … 240 340 break; 241 341 default: 342 // TODO: throw exception instead of eLog() 242 343 try { 243 344 value = boost::any_cast<std::string>(params[_param]); … … 258 359 switch (_param) { 259 360 default: 361 // TODO: throw exception instead of eLog() 260 362 try { 261 363 value = boost::any_cast<int>(params[_param]); … … 271 373 272 374 double MpqcParser_Parameters::getDouble(enum Parameters _param) 273 375 { 274 376 double value; 377 // TODO: throw exception instead of eLog() 275 378 try { 276 379 value = boost::any_cast<double>(params[_param]); … … 286 389 { 287 390 bool value; 391 // TODO: throw exception instead of eLog() 288 392 try { 289 393 value = boost::any_cast<bool>(params[_param]); … … 310 414 } 311 415 312 void MpqcParser_Parameters::initBasis()313 {314 // list is obtained via the following shell script315 //for basis in ~/install/share/mpqc/3.0.0-alpha/basis/*.kv; do316 // grep ": \"" $basis | awk -F":" '{print "\tBasisList["$2"].push_back(\""$1"\");"}' | tr -d \ ;317 //done318 319 BasisList["3-21G"].push_back("hydrogen");320 BasisList["3-21G"].push_back("helium");321 BasisList["3-21G"].push_back("lithium");322 BasisList["3-21G"].push_back("beryllium");323 BasisList["3-21G"].push_back("boron");324 BasisList["3-21G"].push_back("carbon");325 BasisList["3-21G"].push_back("nitrogen");326 BasisList["3-21G"].push_back("oxygen");327 BasisList["3-21G"].push_back("fluorine");328 BasisList["3-21G"].push_back("neon");329 BasisList["3-21G"].push_back("sodium");330 BasisList["3-21G"].push_back("magnesium");331 BasisList["3-21G"].push_back("aluminum");332 BasisList["3-21G"].push_back("silicon");333 BasisList["3-21G"].push_back("phosphorus");334 BasisList["3-21G"].push_back("sulfur");335 BasisList["3-21G"].push_back("chlorine");336 BasisList["3-21G"].push_back("argon");337 BasisList["3-21G"].push_back("potassium");338 BasisList["3-21G"].push_back("calcium");339 BasisList["3-21G"].push_back("scandium");340 BasisList["3-21G"].push_back("titanium");341 BasisList["3-21G"].push_back("vanadium");342 BasisList["3-21G"].push_back("chromium");343 BasisList["3-21G"].push_back("manganese");344 BasisList["3-21G"].push_back("iron");345 BasisList["3-21G"].push_back("cobalt");346 BasisList["3-21G"].push_back("nickel");347 BasisList["3-21G"].push_back("copper");348 BasisList["3-21G"].push_back("zinc");349 BasisList["3-21G"].push_back("gallium");350 BasisList["3-21G"].push_back("germanium");351 BasisList["3-21G"].push_back("arsenic");352 BasisList["3-21G"].push_back("selenium");353 BasisList["3-21G"].push_back("bromine");354 BasisList["3-21G"].push_back("krypton");355 BasisList["3-21G*"].push_back("hydrogen");356 BasisList["3-21G*"].push_back("helium");357 BasisList["3-21G*"].push_back("lithium");358 BasisList["3-21G*"].push_back("beryllium");359 BasisList["3-21G*"].push_back("boron");360 BasisList["3-21G*"].push_back("carbon");361 BasisList["3-21G*"].push_back("nitrogen");362 BasisList["3-21G*"].push_back("oxygen");363 BasisList["3-21G*"].push_back("fluorine");364 BasisList["3-21G*"].push_back("neon");365 BasisList["3-21G*"].push_back("sodium");366 BasisList["3-21G*"].push_back("magnesium");367 BasisList["3-21G*"].push_back("aluminum");368 BasisList["3-21G*"].push_back("silicon");369 BasisList["3-21G*"].push_back("phosphorus");370 BasisList["3-21G*"].push_back("sulfur");371 BasisList["3-21G*"].push_back("chlorine");372 BasisList["3-21G*"].push_back("argon");373 BasisList["3-21++G"].push_back("hydrogen");374 BasisList["3-21++G"].push_back("helium");375 BasisList["3-21++G"].push_back("lithium");376 BasisList["3-21++G"].push_back("beryllium");377 BasisList["3-21++G"].push_back("boron");378 BasisList["3-21++G"].push_back("carbon");379 BasisList["3-21++G"].push_back("nitrogen");380 BasisList["3-21++G"].push_back("oxygen");381 BasisList["3-21++G"].push_back("fluorine");382 BasisList["3-21++G"].push_back("neon");383 BasisList["3-21++G"].push_back("sodium");384 BasisList["3-21++G"].push_back("magnesium");385 BasisList["3-21++G"].push_back("aluminum");386 BasisList["3-21++G"].push_back("silicon");387 BasisList["3-21++G"].push_back("phosphorus");388 BasisList["3-21++G"].push_back("sulfur");389 BasisList["3-21++G"].push_back("chlorine");390 BasisList["3-21++G"].push_back("argon");391 BasisList["3-21++G*"].push_back("hydrogen");392 BasisList["3-21++G*"].push_back("helium");393 BasisList["3-21++G*"].push_back("lithium");394 BasisList["3-21++G*"].push_back("beryllium");395 BasisList["3-21++G*"].push_back("boron");396 BasisList["3-21++G*"].push_back("carbon");397 BasisList["3-21++G*"].push_back("nitrogen");398 BasisList["3-21++G*"].push_back("oxygen");399 BasisList["3-21++G*"].push_back("fluorine");400 BasisList["3-21++G*"].push_back("neon");401 BasisList["3-21++G*"].push_back("sodium");402 BasisList["3-21++G*"].push_back("magnesium");403 BasisList["3-21++G*"].push_back("aluminum");404 BasisList["3-21++G*"].push_back("silicon");405 BasisList["3-21++G*"].push_back("phosphorus");406 BasisList["3-21++G*"].push_back("sulfur");407 BasisList["3-21++G*"].push_back("chlorine");408 BasisList["3-21++G*"].push_back("argon");409 BasisList["4-31G"].push_back("hydrogen");410 BasisList["4-31G"].push_back("helium");411 BasisList["4-31G"].push_back("lithium");412 BasisList["4-31G"].push_back("beryllium");413 BasisList["4-31G"].push_back("boron");414 BasisList["4-31G"].push_back("carbon");415 BasisList["4-31G"].push_back("nitrogen");416 BasisList["4-31G"].push_back("oxygen");417 BasisList["4-31G"].push_back("fluorine");418 BasisList["4-31G"].push_back("neon");419 BasisList["4-31G"].push_back("phosphorus");420 BasisList["4-31G"].push_back("sulfur");421 BasisList["4-31G"].push_back("chlorine");422 BasisList["6-311G"].push_back("hydrogen");423 BasisList["6-311G"].push_back("helium");424 BasisList["6-311G"].push_back("lithium");425 BasisList["6-311G"].push_back("beryllium");426 BasisList["6-311G"].push_back("boron");427 BasisList["6-311G"].push_back("carbon");428 BasisList["6-311G"].push_back("nitrogen");429 BasisList["6-311G"].push_back("oxygen");430 BasisList["6-311G"].push_back("fluorine");431 BasisList["6-311G"].push_back("neon");432 BasisList["6-311G"].push_back("sodium");433 BasisList["6-311G"].push_back("magnesium");434 BasisList["6-311G"].push_back("aluminum");435 BasisList["6-311G"].push_back("silicon");436 BasisList["6-311G"].push_back("phosphorus");437 BasisList["6-311G"].push_back("sulfur");438 BasisList["6-311G"].push_back("chlorine");439 BasisList["6-311G"].push_back("argon");440 BasisList["6-311G"].push_back("potassium");441 BasisList["6-311G"].push_back("calcium");442 BasisList["6-311G"].push_back("gallium");443 BasisList["6-311G"].push_back("germanium");444 BasisList["6-311G"].push_back("arsenic");445 BasisList["6-311G"].push_back("selenium");446 BasisList["6-311G"].push_back("bromine");447 BasisList["6-311G"].push_back("krypton");448 BasisList["6-311G(2df,2pd)"].push_back("hydrogen");449 BasisList["6-311G(2df,2pd)"].push_back("helium");450 BasisList["6-311G(2df,2pd)"].push_back("lithium");451 BasisList["6-311G(2df,2pd)"].push_back("beryllium");452 BasisList["6-311G(2df,2pd)"].push_back("boron");453 BasisList["6-311G(2df,2pd)"].push_back("carbon");454 BasisList["6-311G(2df,2pd)"].push_back("nitrogen");455 BasisList["6-311G(2df,2pd)"].push_back("oxygen");456 BasisList["6-311G(2df,2pd)"].push_back("fluorine");457 BasisList["6-311G(2df,2pd)"].push_back("neon");458 BasisList["6-311G(2df,2pd)"].push_back("potassium");459 BasisList["6-311G(2df,2pd)"].push_back("calcium");460 BasisList["6-311G*"].push_back("hydrogen");461 BasisList["6-311G*"].push_back("helium");462 BasisList["6-311G*"].push_back("lithium");463 BasisList["6-311G*"].push_back("beryllium");464 BasisList["6-311G*"].push_back("boron");465 BasisList["6-311G*"].push_back("carbon");466 BasisList["6-311G*"].push_back("nitrogen");467 BasisList["6-311G*"].push_back("oxygen");468 BasisList["6-311G*"].push_back("fluorine");469 BasisList["6-311G*"].push_back("neon");470 BasisList["6-311G*"].push_back("sodium");471 BasisList["6-311G*"].push_back("magnesium");472 BasisList["6-311G*"].push_back("aluminum");473 BasisList["6-311G*"].push_back("silicon");474 BasisList["6-311G*"].push_back("phosphorus");475 BasisList["6-311G*"].push_back("sulfur");476 BasisList["6-311G*"].push_back("chlorine");477 BasisList["6-311G*"].push_back("argon");478 BasisList["6-311G*"].push_back("potassium");479 BasisList["6-311G*"].push_back("calcium");480 BasisList["6-311G*"].push_back("gallium");481 BasisList["6-311G*"].push_back("germanium");482 BasisList["6-311G*"].push_back("arsenic");483 BasisList["6-311G*"].push_back("selenium");484 BasisList["6-311G*"].push_back("bromine");485 BasisList["6-311G*"].push_back("krypton");486 BasisList["6-311G**"].push_back("hydrogen");487 BasisList["6-311G**"].push_back("helium");488 BasisList["6-311G**"].push_back("lithium");489 BasisList["6-311G**"].push_back("beryllium");490 BasisList["6-311G**"].push_back("boron");491 BasisList["6-311G**"].push_back("carbon");492 BasisList["6-311G**"].push_back("nitrogen");493 BasisList["6-311G**"].push_back("oxygen");494 BasisList["6-311G**"].push_back("fluorine");495 BasisList["6-311G**"].push_back("neon");496 BasisList["6-311G**"].push_back("sodium");497 BasisList["6-311G**"].push_back("magnesium");498 BasisList["6-311G**"].push_back("aluminum");499 BasisList["6-311G**"].push_back("silicon");500 BasisList["6-311G**"].push_back("phosphorus");501 BasisList["6-311G**"].push_back("sulfur");502 BasisList["6-311G**"].push_back("chlorine");503 BasisList["6-311G**"].push_back("argon");504 BasisList["6-311G**"].push_back("potassium");505 BasisList["6-311G**"].push_back("calcium");506 BasisList["6-311G**"].push_back("gallium");507 BasisList["6-311G**"].push_back("germanium");508 BasisList["6-311G**"].push_back("arsenic");509 BasisList["6-311G**"].push_back("selenium");510 BasisList["6-311G**"].push_back("bromine");511 BasisList["6-311G**"].push_back("krypton");512 BasisList["6-311++G(2d,2p)"].push_back("hydrogen");513 BasisList["6-311++G(2d,2p)"].push_back("helium");514 BasisList["6-311++G(2d,2p)"].push_back("lithium");515 BasisList["6-311++G(2d,2p)"].push_back("beryllium");516 BasisList["6-311++G(2d,2p)"].push_back("boron");517 BasisList["6-311++G(2d,2p)"].push_back("carbon");518 BasisList["6-311++G(2d,2p)"].push_back("nitrogen");519 BasisList["6-311++G(2d,2p)"].push_back("oxygen");520 BasisList["6-311++G(2d,2p)"].push_back("fluorine");521 BasisList["6-311++G(2d,2p)"].push_back("neon");522 BasisList["6-311++G(2d,2p)"].push_back("sodium");523 BasisList["6-311++G(2d,2p)"].push_back("magnesium");524 BasisList["6-311++G(2d,2p)"].push_back("aluminum");525 BasisList["6-311++G(2d,2p)"].push_back("silicon");526 BasisList["6-311++G(2d,2p)"].push_back("phosphorus");527 BasisList["6-311++G(2d,2p)"].push_back("sulfur");528 BasisList["6-311++G(2d,2p)"].push_back("chlorine");529 BasisList["6-311++G(2d,2p)"].push_back("argon");530 BasisList["6-311++G(2d,2p)"].push_back("potassium");531 BasisList["6-311++G(2d,2p)"].push_back("calcium");532 BasisList["6-311++G(3df,3pd)"].push_back("hydrogen");533 BasisList["6-311++G(3df,3pd)"].push_back("helium");534 BasisList["6-311++G(3df,3pd)"].push_back("lithium");535 BasisList["6-311++G(3df,3pd)"].push_back("beryllium");536 BasisList["6-311++G(3df,3pd)"].push_back("boron");537 BasisList["6-311++G(3df,3pd)"].push_back("carbon");538 BasisList["6-311++G(3df,3pd)"].push_back("nitrogen");539 BasisList["6-311++G(3df,3pd)"].push_back("oxygen");540 BasisList["6-311++G(3df,3pd)"].push_back("fluorine");541 BasisList["6-311++G(3df,3pd)"].push_back("neon");542 BasisList["6-311++G(3df,3pd)"].push_back("sodium");543 BasisList["6-311++G(3df,3pd)"].push_back("magnesium");544 BasisList["6-311++G(3df,3pd)"].push_back("aluminum");545 BasisList["6-311++G(3df,3pd)"].push_back("silicon");546 BasisList["6-311++G(3df,3pd)"].push_back("phosphorus");547 BasisList["6-311++G(3df,3pd)"].push_back("sulfur");548 BasisList["6-311++G(3df,3pd)"].push_back("chlorine");549 BasisList["6-311++G(3df,3pd)"].push_back("argon");550 BasisList["6-311++G**"].push_back("hydrogen");551 BasisList["6-311++G**"].push_back("helium");552 BasisList["6-311++G**"].push_back("lithium");553 BasisList["6-311++G**"].push_back("beryllium");554 BasisList["6-311++G**"].push_back("boron");555 BasisList["6-311++G**"].push_back("carbon");556 BasisList["6-311++G**"].push_back("nitrogen");557 BasisList["6-311++G**"].push_back("oxygen");558 BasisList["6-311++G**"].push_back("fluorine");559 BasisList["6-311++G**"].push_back("neon");560 BasisList["6-31G"].push_back("hydrogen");561 BasisList["6-31G"].push_back("helium");562 BasisList["6-31G"].push_back("lithium");563 BasisList["6-31G"].push_back("beryllium");564 BasisList["6-31G"].push_back("boron");565 BasisList["6-31G"].push_back("carbon");566 BasisList["6-31G"].push_back("nitrogen");567 BasisList["6-31G"].push_back("oxygen");568 BasisList["6-31G"].push_back("fluorine");569 BasisList["6-31G"].push_back("neon");570 BasisList["6-31G"].push_back("sodium");571 BasisList["6-31G"].push_back("magnesium");572 BasisList["6-31G"].push_back("aluminum");573 BasisList["6-31G"].push_back("silicon");574 BasisList["6-31G"].push_back("phosphorus");575 BasisList["6-31G"].push_back("sulfur");576 BasisList["6-31G"].push_back("chlorine");577 BasisList["6-31G"].push_back("argon");578 BasisList["6-31G"].push_back("potassium");579 BasisList["6-31G"].push_back("calcium");580 BasisList["6-31G"].push_back("scandium");581 BasisList["6-31G"].push_back("titanium");582 BasisList["6-31G"].push_back("vanadium");583 BasisList["6-31G"].push_back("chromium");584 BasisList["6-31G"].push_back("manganese");585 BasisList["6-31G"].push_back("iron");586 BasisList["6-31G"].push_back("cobalt");587 BasisList["6-31G"].push_back("nickel");588 BasisList["6-31G"].push_back("copper");589 BasisList["6-31G"].push_back("zinc");590 BasisList["6-31G*"].push_back("hydrogen");591 BasisList["6-31G*"].push_back("helium");592 BasisList["6-31G*"].push_back("lithium");593 BasisList["6-31G*"].push_back("beryllium");594 BasisList["6-31G*"].push_back("boron");595 BasisList["6-31G*"].push_back("carbon");596 BasisList["6-31G*"].push_back("nitrogen");597 BasisList["6-31G*"].push_back("oxygen");598 BasisList["6-31G*"].push_back("fluorine");599 BasisList["6-31G*"].push_back("neon");600 BasisList["6-31G*"].push_back("sodium");601 BasisList["6-31G*"].push_back("magnesium");602 BasisList["6-31G*"].push_back("aluminum");603 BasisList["6-31G*"].push_back("silicon");604 BasisList["6-31G*"].push_back("phosphorus");605 BasisList["6-31G*"].push_back("sulfur");606 BasisList["6-31G*"].push_back("chlorine");607 BasisList["6-31G*"].push_back("argon");608 BasisList["6-31G*"].push_back("potassium");609 BasisList["6-31G*"].push_back("calcium");610 BasisList["6-31G*"].push_back("scandium");611 BasisList["6-31G*"].push_back("titanium");612 BasisList["6-31G*"].push_back("vanadium");613 BasisList["6-31G*"].push_back("chromium");614 BasisList["6-31G*"].push_back("manganese");615 BasisList["6-31G*"].push_back("iron");616 BasisList["6-31G*"].push_back("cobalt");617 BasisList["6-31G*"].push_back("nickel");618 BasisList["6-31G*"].push_back("copper");619 BasisList["6-31G*"].push_back("zinc");620 BasisList["6-31G**"].push_back("hydrogen");621 BasisList["6-31G**"].push_back("helium");622 BasisList["6-31G**"].push_back("lithium");623 BasisList["6-31G**"].push_back("beryllium");624 BasisList["6-31G**"].push_back("boron");625 BasisList["6-31G**"].push_back("carbon");626 BasisList["6-31G**"].push_back("nitrogen");627 BasisList["6-31G**"].push_back("oxygen");628 BasisList["6-31G**"].push_back("fluorine");629 BasisList["6-31G**"].push_back("neon");630 BasisList["6-31G**"].push_back("sodium");631 BasisList["6-31G**"].push_back("magnesium");632 BasisList["6-31G**"].push_back("aluminum");633 BasisList["6-31G**"].push_back("silicon");634 BasisList["6-31G**"].push_back("phosphorus");635 BasisList["6-31G**"].push_back("sulfur");636 BasisList["6-31G**"].push_back("chlorine");637 BasisList["6-31G**"].push_back("argon");638 BasisList["6-31G**"].push_back("potassium");639 BasisList["6-31G**"].push_back("calcium");640 BasisList["6-31G**"].push_back("scandium");641 BasisList["6-31G**"].push_back("titanium");642 BasisList["6-31G**"].push_back("vanadium");643 BasisList["6-31G**"].push_back("chromium");644 BasisList["6-31G**"].push_back("manganese");645 BasisList["6-31G**"].push_back("iron");646 BasisList["6-31G**"].push_back("cobalt");647 BasisList["6-31G**"].push_back("nickel");648 BasisList["6-31G**"].push_back("copper");649 BasisList["6-31G**"].push_back("zinc");650 BasisList["6-31+G*"].push_back("hydrogen");651 BasisList["6-31+G*"].push_back("helium");652 BasisList["6-31+G*"].push_back("lithium");653 BasisList["6-31+G*"].push_back("beryllium");654 BasisList["6-31+G*"].push_back("boron");655 BasisList["6-31+G*"].push_back("carbon");656 BasisList["6-31+G*"].push_back("nitrogen");657 BasisList["6-31+G*"].push_back("oxygen");658 BasisList["6-31+G*"].push_back("fluorine");659 BasisList["6-31+G*"].push_back("neon");660 BasisList["6-31+G*"].push_back("sodium");661 BasisList["6-31+G*"].push_back("magnesium");662 BasisList["6-31+G*"].push_back("aluminum");663 BasisList["6-31+G*"].push_back("silicon");664 BasisList["6-31+G*"].push_back("phosphorus");665 BasisList["6-31+G*"].push_back("sulfur");666 BasisList["6-31+G*"].push_back("chlorine");667 BasisList["6-31+G*"].push_back("argon");668 BasisList["6-31++G"].push_back("hydrogen");669 BasisList["6-31++G"].push_back("helium");670 BasisList["6-31++G"].push_back("lithium");671 BasisList["6-31++G"].push_back("beryllium");672 BasisList["6-31++G"].push_back("boron");673 BasisList["6-31++G"].push_back("carbon");674 BasisList["6-31++G"].push_back("nitrogen");675 BasisList["6-31++G"].push_back("oxygen");676 BasisList["6-31++G"].push_back("fluorine");677 BasisList["6-31++G"].push_back("neon");678 BasisList["6-31++G"].push_back("sodium");679 BasisList["6-31++G"].push_back("magnesium");680 BasisList["6-31++G"].push_back("aluminum");681 BasisList["6-31++G"].push_back("silicon");682 BasisList["6-31++G"].push_back("phosphorus");683 BasisList["6-31++G"].push_back("sulfur");684 BasisList["6-31++G"].push_back("chlorine");685 BasisList["6-31++G"].push_back("argon");686 BasisList["6-31++G"].push_back("potassium");687 BasisList["6-31++G"].push_back("calcium");688 BasisList["6-31++G*"].push_back("hydrogen");689 BasisList["6-31++G*"].push_back("helium");690 BasisList["6-31++G*"].push_back("lithium");691 BasisList["6-31++G*"].push_back("beryllium");692 BasisList["6-31++G*"].push_back("boron");693 BasisList["6-31++G*"].push_back("carbon");694 BasisList["6-31++G*"].push_back("nitrogen");695 BasisList["6-31++G*"].push_back("oxygen");696 BasisList["6-31++G*"].push_back("fluorine");697 BasisList["6-31++G*"].push_back("neon");698 BasisList["6-31++G*"].push_back("sodium");699 BasisList["6-31++G*"].push_back("magnesium");700 BasisList["6-31++G*"].push_back("aluminum");701 BasisList["6-31++G*"].push_back("silicon");702 BasisList["6-31++G*"].push_back("phosphorus");703 BasisList["6-31++G*"].push_back("sulfur");704 BasisList["6-31++G*"].push_back("chlorine");705 BasisList["6-31++G*"].push_back("argon");706 BasisList["6-31++G**"].push_back("hydrogen");707 BasisList["6-31++G**"].push_back("helium");708 BasisList["6-31++G**"].push_back("lithium");709 BasisList["6-31++G**"].push_back("beryllium");710 BasisList["6-31++G**"].push_back("boron");711 BasisList["6-31++G**"].push_back("carbon");712 BasisList["6-31++G**"].push_back("nitrogen");713 BasisList["6-31++G**"].push_back("oxygen");714 BasisList["6-31++G**"].push_back("fluorine");715 BasisList["6-31++G**"].push_back("neon");716 BasisList["6-31++G**"].push_back("sodium");717 BasisList["6-31++G**"].push_back("magnesium");718 BasisList["6-31++G**"].push_back("aluminum");719 BasisList["6-31++G**"].push_back("silicon");720 BasisList["6-31++G**"].push_back("phosphorus");721 BasisList["6-31++G**"].push_back("sulfur");722 BasisList["6-31++G**"].push_back("chlorine");723 BasisList["6-31++G**"].push_back("argon");724 BasisList["aug-cc-pCV5Z"].push_back("boron");725 BasisList["aug-cc-pCV5Z"].push_back("carbon");726 BasisList["aug-cc-pCV5Z"].push_back("nitrogen");727 BasisList["aug-cc-pCV5Z"].push_back("oxygen");728 BasisList["aug-cc-pCV5Z"].push_back("fluorine");729 BasisList["aug-cc-pCV5Z"].push_back("neon");730 BasisList["aug-cc-pCVDZ"].push_back("boron");731 BasisList["aug-cc-pCVDZ"].push_back("carbon");732 BasisList["aug-cc-pCVDZ"].push_back("nitrogen");733 BasisList["aug-cc-pCVDZ"].push_back("oxygen");734 BasisList["aug-cc-pCVDZ"].push_back("fluorine");735 BasisList["aug-cc-pCVDZ"].push_back("neon");736 BasisList["aug-cc-pCVDZ"].push_back("aluminum");737 BasisList["aug-cc-pCVDZ"].push_back("silicon");738 BasisList["aug-cc-pCVDZ"].push_back("phosphorus");739 BasisList["aug-cc-pCVDZ"].push_back("sulfur");740 BasisList["aug-cc-pCVDZ"].push_back("chlorine");741 BasisList["aug-cc-pCVDZ"].push_back("argon");742 BasisList["aug-cc-pCVQZ"].push_back("boron");743 BasisList["aug-cc-pCVQZ"].push_back("carbon");744 BasisList["aug-cc-pCVQZ"].push_back("nitrogen");745 BasisList["aug-cc-pCVQZ"].push_back("oxygen");746 BasisList["aug-cc-pCVQZ"].push_back("fluorine");747 BasisList["aug-cc-pCVQZ"].push_back("neon");748 BasisList["aug-cc-pCVQZ"].push_back("aluminum");749 BasisList["aug-cc-pCVQZ"].push_back("silicon");750 BasisList["aug-cc-pCVQZ"].push_back("phosphorus");751 BasisList["aug-cc-pCVQZ"].push_back("sulfur");752 BasisList["aug-cc-pCVQZ"].push_back("chlorine");753 BasisList["aug-cc-pCVQZ"].push_back("argon");754 BasisList["aug-cc-pCVTZ"].push_back("boron");755 BasisList["aug-cc-pCVTZ"].push_back("carbon");756 BasisList["aug-cc-pCVTZ"].push_back("nitrogen");757 BasisList["aug-cc-pCVTZ"].push_back("oxygen");758 BasisList["aug-cc-pCVTZ"].push_back("fluorine");759 BasisList["aug-cc-pCVTZ"].push_back("neon");760 BasisList["aug-cc-pCVTZ"].push_back("aluminum");761 BasisList["aug-cc-pCVTZ"].push_back("silicon");762 BasisList["aug-cc-pCVTZ"].push_back("phosphorus");763 BasisList["aug-cc-pCVTZ"].push_back("sulfur");764 BasisList["aug-cc-pCVTZ"].push_back("chlorine");765 BasisList["aug-cc-pCVTZ"].push_back("argon");766 BasisList["aug-cc-pV5Z"].push_back("hydrogen");767 BasisList["aug-cc-pV5Z"].push_back("helium");768 BasisList["aug-cc-pV5Z"].push_back("boron");769 BasisList["aug-cc-pV5Z"].push_back("carbon");770 BasisList["aug-cc-pV5Z"].push_back("nitrogen");771 BasisList["aug-cc-pV5Z"].push_back("oxygen");772 BasisList["aug-cc-pV5Z"].push_back("fluorine");773 BasisList["aug-cc-pV5Z"].push_back("neon");774 BasisList["aug-cc-pV5Z"].push_back("aluminum");775 BasisList["aug-cc-pV5Z"].push_back("silicon");776 BasisList["aug-cc-pV5Z"].push_back("phosphorus");777 BasisList["aug-cc-pV5Z"].push_back("sulfur");778 BasisList["aug-cc-pV5Z"].push_back("chlorine");779 BasisList["aug-cc-pV5Z"].push_back("argon");780 BasisList["aug-cc-pV5Z"].push_back("gallium");781 BasisList["aug-cc-pV5Z"].push_back("germanium");782 BasisList["aug-cc-pV5Z"].push_back("arsenic");783 BasisList["aug-cc-pV5Z"].push_back("selenium");784 BasisList["aug-cc-pV5Z"].push_back("bromine");785 BasisList["aug-cc-pV5Z"].push_back("krypton");786 BasisList["aug-cc-pV6Z"].push_back("hydrogen");787 BasisList["aug-cc-pV6Z"].push_back("helium");788 BasisList["aug-cc-pV6Z"].push_back("boron");789 BasisList["aug-cc-pV6Z"].push_back("carbon");790 BasisList["aug-cc-pV6Z"].push_back("nitrogen");791 BasisList["aug-cc-pV6Z"].push_back("oxygen");792 BasisList["aug-cc-pV6Z"].push_back("fluorine");793 BasisList["aug-cc-pV6Z"].push_back("neon");794 BasisList["aug-cc-pV6Z"].push_back("aluminum");795 BasisList["aug-cc-pV6Z"].push_back("silicon");796 BasisList["aug-cc-pV6Z"].push_back("phosphorus");797 BasisList["aug-cc-pV6Z"].push_back("sulfur");798 BasisList["aug-cc-pV6Z"].push_back("chlorine");799 BasisList["aug-cc-pV6Z"].push_back("argon");800 BasisList["aug-cc-pVDZ"].push_back("hydrogen");801 BasisList["aug-cc-pVDZ"].push_back("helium");802 BasisList["aug-cc-pVDZ"].push_back("boron");803 BasisList["aug-cc-pVDZ"].push_back("carbon");804 BasisList["aug-cc-pVDZ"].push_back("nitrogen");805 BasisList["aug-cc-pVDZ"].push_back("oxygen");806 BasisList["aug-cc-pVDZ"].push_back("fluorine");807 BasisList["aug-cc-pVDZ"].push_back("neon");808 BasisList["aug-cc-pVDZ"].push_back("aluminum");809 BasisList["aug-cc-pVDZ"].push_back("silicon");810 BasisList["aug-cc-pVDZ"].push_back("phosphorus");811 BasisList["aug-cc-pVDZ"].push_back("sulfur");812 BasisList["aug-cc-pVDZ"].push_back("chlorine");813 BasisList["aug-cc-pVDZ"].push_back("argon");814 BasisList["aug-cc-pVDZ"].push_back("gallium");815 BasisList["aug-cc-pVDZ"].push_back("germanium");816 BasisList["aug-cc-pVDZ"].push_back("arsenic");817 BasisList["aug-cc-pVDZ"].push_back("selenium");818 BasisList["aug-cc-pVDZ"].push_back("bromine");819 BasisList["aug-cc-pVDZ"].push_back("krypton");820 BasisList["aug-cc-pVQZ"].push_back("hydrogen");821 BasisList["aug-cc-pVQZ"].push_back("helium");822 BasisList["aug-cc-pVQZ"].push_back("boron");823 BasisList["aug-cc-pVQZ"].push_back("carbon");824 BasisList["aug-cc-pVQZ"].push_back("nitrogen");825 BasisList["aug-cc-pVQZ"].push_back("oxygen");826 BasisList["aug-cc-pVQZ"].push_back("fluorine");827 BasisList["aug-cc-pVQZ"].push_back("neon");828 BasisList["aug-cc-pVQZ"].push_back("aluminum");829 BasisList["aug-cc-pVQZ"].push_back("silicon");830 BasisList["aug-cc-pVQZ"].push_back("phosphorus");831 BasisList["aug-cc-pVQZ"].push_back("sulfur");832 BasisList["aug-cc-pVQZ"].push_back("chlorine");833 BasisList["aug-cc-pVQZ"].push_back("argon");834 BasisList["aug-cc-pVQZ"].push_back("gallium");835 BasisList["aug-cc-pVQZ"].push_back("germanium");836 BasisList["aug-cc-pVQZ"].push_back("arsenic");837 BasisList["aug-cc-pVQZ"].push_back("selenium");838 BasisList["aug-cc-pVQZ"].push_back("bromine");839 BasisList["aug-cc-pVQZ"].push_back("krypton");840 BasisList["aug-cc-pVTZ"].push_back("hydrogen");841 BasisList["aug-cc-pVTZ"].push_back("helium");842 BasisList["aug-cc-pVTZ"].push_back("boron");843 BasisList["aug-cc-pVTZ"].push_back("carbon");844 BasisList["aug-cc-pVTZ"].push_back("nitrogen");845 BasisList["aug-cc-pVTZ"].push_back("oxygen");846 BasisList["aug-cc-pVTZ"].push_back("fluorine");847 BasisList["aug-cc-pVTZ"].push_back("neon");848 BasisList["aug-cc-pVTZ"].push_back("aluminum");849 BasisList["aug-cc-pVTZ"].push_back("silicon");850 BasisList["aug-cc-pVTZ"].push_back("phosphorus");851 BasisList["aug-cc-pVTZ"].push_back("sulfur");852 BasisList["aug-cc-pVTZ"].push_back("chlorine");853 BasisList["aug-cc-pVTZ"].push_back("argon");854 BasisList["aug-cc-pVTZ"].push_back("gallium");855 BasisList["aug-cc-pVTZ"].push_back("germanium");856 BasisList["aug-cc-pVTZ"].push_back("arsenic");857 BasisList["aug-cc-pVTZ"].push_back("selenium");858 BasisList["aug-cc-pVTZ"].push_back("bromine");859 BasisList["aug-cc-pVTZ"].push_back("krypton");860 BasisList["augmentation-cc-pV5Z-DK"].push_back("scandium");861 BasisList["augmentation-cc-pV5Z-DK"].push_back("titanium");862 BasisList["augmentation-cc-pV5Z-DK"].push_back("vanadium");863 BasisList["augmentation-cc-pV5Z-DK"].push_back("chromium");864 BasisList["augmentation-cc-pV5Z-DK"].push_back("manganese");865 BasisList["augmentation-cc-pV5Z-DK"].push_back("iron");866 BasisList["augmentation-cc-pV5Z-DK"].push_back("cobalt");867 BasisList["augmentation-cc-pV5Z-DK"].push_back("nickel");868 BasisList["augmentation-cc-pV5Z-DK"].push_back("copper");869 BasisList["augmentation-cc-pV5Z-DK"].push_back("zinc");870 BasisList["augmentation-cc-pV5Z"].push_back("hydrogen");871 BasisList["augmentation-cc-pV5Z"].push_back("boron");872 BasisList["augmentation-cc-pV5Z"].push_back("carbon");873 BasisList["augmentation-cc-pV5Z"].push_back("nitrogen");874 BasisList["augmentation-cc-pV5Z"].push_back("oxygen");875 BasisList["augmentation-cc-pV5Z"].push_back("fluorine");876 BasisList["augmentation-cc-pV5Z"].push_back("neon");877 BasisList["augmentation-cc-pV5Z"].push_back("aluminum");878 BasisList["augmentation-cc-pV5Z"].push_back("silicon");879 BasisList["augmentation-cc-pV5Z"].push_back("phosphorus");880 BasisList["augmentation-cc-pV5Z"].push_back("sulfur");881 BasisList["augmentation-cc-pV5Z"].push_back("chlorine");882 BasisList["augmentation-cc-pV5Z"].push_back("argon");883 BasisList["augmentation-cc-pV5Z"].push_back("gallium");884 BasisList["augmentation-cc-pV5Z"].push_back("germanium");885 BasisList["augmentation-cc-pV5Z"].push_back("arsenic");886 BasisList["augmentation-cc-pV5Z"].push_back("selenium");887 BasisList["augmentation-cc-pV5Z"].push_back("bromine");888 BasisList["augmentation-cc-pV5Z"].push_back("krypton");889 BasisList["augmentation-cc-pV5Z"].push_back("scandium");890 BasisList["augmentation-cc-pV5Z"].push_back("titanium");891 BasisList["augmentation-cc-pV5Z"].push_back("vanadium");892 BasisList["augmentation-cc-pV5Z"].push_back("chromium");893 BasisList["augmentation-cc-pV5Z"].push_back("manganese");894 BasisList["augmentation-cc-pV5Z"].push_back("iron");895 BasisList["augmentation-cc-pV5Z"].push_back("cobalt");896 BasisList["augmentation-cc-pV5Z"].push_back("nickel");897 BasisList["augmentation-cc-pV5Z"].push_back("copper");898 BasisList["augmentation-cc-pV5Z"].push_back("zinc");899 BasisList["augmentation-cc-pV5Z-RI"].push_back("hydrogen");900 BasisList["augmentation-cc-pV5Z-RI"].push_back("helium");901 BasisList["augmentation-cc-pV5Z-RI"].push_back("boron");902 BasisList["augmentation-cc-pV5Z-RI"].push_back("carbon");903 BasisList["augmentation-cc-pV5Z-RI"].push_back("nitrogen");904 BasisList["augmentation-cc-pV5Z-RI"].push_back("oxygen");905 BasisList["augmentation-cc-pV5Z-RI"].push_back("fluorine");906 BasisList["augmentation-cc-pV5Z-RI"].push_back("neon");907 BasisList["augmentation-cc-pV5Z-RI"].push_back("aluminum");908 BasisList["augmentation-cc-pV5Z-RI"].push_back("silicon");909 BasisList["augmentation-cc-pV5Z-RI"].push_back("phosphorus");910 BasisList["augmentation-cc-pV5Z-RI"].push_back("sulfur");911 BasisList["augmentation-cc-pV5Z-RI"].push_back("chlorine");912 BasisList["augmentation-cc-pV5Z-RI"].push_back("argon");913 BasisList["augmentation-cc-pV6Z"].push_back("hydrogen");914 BasisList["augmentation-cc-pV6Z"].push_back("helium");915 BasisList["augmentation-cc-pV6Z"].push_back("boron");916 BasisList["augmentation-cc-pV6Z"].push_back("carbon");917 BasisList["augmentation-cc-pV6Z"].push_back("nitrogen");918 BasisList["augmentation-cc-pV6Z"].push_back("oxygen");919 BasisList["augmentation-cc-pV6Z"].push_back("fluorine");920 BasisList["augmentation-cc-pV6Z"].push_back("neon");921 BasisList["augmentation-cc-pV6Z"].push_back("aluminum");922 BasisList["augmentation-cc-pV6Z"].push_back("silicon");923 BasisList["augmentation-cc-pV6Z"].push_back("phosphorus");924 BasisList["augmentation-cc-pV6Z"].push_back("sulfur");925 BasisList["augmentation-cc-pV6Z"].push_back("chlorine");926 BasisList["augmentation-cc-pV6Z"].push_back("argon");927 BasisList["augmentation-cc-pV6Z-RI"].push_back("hydrogen");928 BasisList["augmentation-cc-pV6Z-RI"].push_back("helium");929 BasisList["augmentation-cc-pV6Z-RI"].push_back("boron");930 BasisList["augmentation-cc-pV6Z-RI"].push_back("carbon");931 BasisList["augmentation-cc-pV6Z-RI"].push_back("nitrogen");932 BasisList["augmentation-cc-pV6Z-RI"].push_back("oxygen");933 BasisList["augmentation-cc-pV6Z-RI"].push_back("fluorine");934 BasisList["augmentation-cc-pV6Z-RI"].push_back("neon");935 BasisList["augmentation-cc-pV6Z-RI"].push_back("aluminum");936 BasisList["augmentation-cc-pV6Z-RI"].push_back("silicon");937 BasisList["augmentation-cc-pV6Z-RI"].push_back("phosphorus");938 BasisList["augmentation-cc-pV6Z-RI"].push_back("sulfur");939 BasisList["augmentation-cc-pV6Z-RI"].push_back("chlorine");940 BasisList["augmentation-cc-pV6Z-RI"].push_back("argon");941 BasisList["augmentation-cc-pVDZ"].push_back("hydrogen");942 BasisList["augmentation-cc-pVDZ"].push_back("boron");943 BasisList["augmentation-cc-pVDZ"].push_back("carbon");944 BasisList["augmentation-cc-pVDZ"].push_back("nitrogen");945 BasisList["augmentation-cc-pVDZ"].push_back("oxygen");946 BasisList["augmentation-cc-pVDZ"].push_back("fluorine");947 BasisList["augmentation-cc-pVDZ"].push_back("neon");948 BasisList["augmentation-cc-pVDZ"].push_back("aluminum");949 BasisList["augmentation-cc-pVDZ"].push_back("silicon");950 BasisList["augmentation-cc-pVDZ"].push_back("phosphorus");951 BasisList["augmentation-cc-pVDZ"].push_back("sulfur");952 BasisList["augmentation-cc-pVDZ"].push_back("chlorine");953 BasisList["augmentation-cc-pVDZ"].push_back("argon");954 BasisList["augmentation-cc-pVDZ"].push_back("gallium");955 BasisList["augmentation-cc-pVDZ"].push_back("germanium");956 BasisList["augmentation-cc-pVDZ"].push_back("arsenic");957 BasisList["augmentation-cc-pVDZ"].push_back("selenium");958 BasisList["augmentation-cc-pVDZ"].push_back("bromine");959 BasisList["augmentation-cc-pVDZ"].push_back("krypton");960 BasisList["augmentation-cc-pVDZ-RI"].push_back("hydrogen");961 BasisList["augmentation-cc-pVDZ-RI"].push_back("helium");962 BasisList["augmentation-cc-pVDZ-RI"].push_back("boron");963 BasisList["augmentation-cc-pVDZ-RI"].push_back("carbon");964 BasisList["augmentation-cc-pVDZ-RI"].push_back("nitrogen");965 BasisList["augmentation-cc-pVDZ-RI"].push_back("oxygen");966 BasisList["augmentation-cc-pVDZ-RI"].push_back("fluorine");967 BasisList["augmentation-cc-pVDZ-RI"].push_back("neon");968 BasisList["augmentation-cc-pVDZ-RI"].push_back("aluminum");969 BasisList["augmentation-cc-pVDZ-RI"].push_back("silicon");970 BasisList["augmentation-cc-pVDZ-RI"].push_back("phosphorus");971 BasisList["augmentation-cc-pVDZ-RI"].push_back("sulfur");972 BasisList["augmentation-cc-pVDZ-RI"].push_back("chlorine");973 BasisList["augmentation-cc-pVDZ-RI"].push_back("argon");974 BasisList["augmentation-cc-pVQZ-DK"].push_back("scandium");975 BasisList["augmentation-cc-pVQZ-DK"].push_back("titanium");976 BasisList["augmentation-cc-pVQZ-DK"].push_back("vanadium");977 BasisList["augmentation-cc-pVQZ-DK"].push_back("chromium");978 BasisList["augmentation-cc-pVQZ-DK"].push_back("manganese");979 BasisList["augmentation-cc-pVQZ-DK"].push_back("iron");980 BasisList["augmentation-cc-pVQZ-DK"].push_back("cobalt");981 BasisList["augmentation-cc-pVQZ-DK"].push_back("nickel");982 BasisList["augmentation-cc-pVQZ-DK"].push_back("copper");983 BasisList["augmentation-cc-pVQZ-DK"].push_back("zinc");984 BasisList["augmentation-cc-pVQZ"].push_back("hydrogen");985 BasisList["augmentation-cc-pVQZ"].push_back("boron");986 BasisList["augmentation-cc-pVQZ"].push_back("carbon");987 BasisList["augmentation-cc-pVQZ"].push_back("nitrogen");988 BasisList["augmentation-cc-pVQZ"].push_back("oxygen");989 BasisList["augmentation-cc-pVQZ"].push_back("fluorine");990 BasisList["augmentation-cc-pVQZ"].push_back("neon");991 BasisList["augmentation-cc-pVQZ"].push_back("aluminum");992 BasisList["augmentation-cc-pVQZ"].push_back("silicon");993 BasisList["augmentation-cc-pVQZ"].push_back("phosphorus");994 BasisList["augmentation-cc-pVQZ"].push_back("sulfur");995 BasisList["augmentation-cc-pVQZ"].push_back("chlorine");996 BasisList["augmentation-cc-pVQZ"].push_back("argon");997 BasisList["augmentation-cc-pVQZ"].push_back("gallium");998 BasisList["augmentation-cc-pVQZ"].push_back("germanium");999 BasisList["augmentation-cc-pVQZ"].push_back("arsenic");1000 BasisList["augmentation-cc-pVQZ"].push_back("selenium");1001 BasisList["augmentation-cc-pVQZ"].push_back("bromine");1002 BasisList["augmentation-cc-pVQZ"].push_back("krypton");1003 BasisList["augmentation-cc-pVQZ"].push_back("scandium");1004 BasisList["augmentation-cc-pVQZ"].push_back("titanium");1005 BasisList["augmentation-cc-pVQZ"].push_back("vanadium");1006 BasisList["augmentation-cc-pVQZ"].push_back("chromium");1007 BasisList["augmentation-cc-pVQZ"].push_back("manganese");1008 BasisList["augmentation-cc-pVQZ"].push_back("iron");1009 BasisList["augmentation-cc-pVQZ"].push_back("cobalt");1010 BasisList["augmentation-cc-pVQZ"].push_back("nickel");1011 BasisList["augmentation-cc-pVQZ"].push_back("copper");1012 BasisList["augmentation-cc-pVQZ"].push_back("zinc");1013 BasisList["augmentation-cc-pVQZ-RI"].push_back("hydrogen");1014 BasisList["augmentation-cc-pVQZ-RI"].push_back("helium");1015 BasisList["augmentation-cc-pVQZ-RI"].push_back("boron");1016 BasisList["augmentation-cc-pVQZ-RI"].push_back("carbon");1017 BasisList["augmentation-cc-pVQZ-RI"].push_back("nitrogen");1018 BasisList["augmentation-cc-pVQZ-RI"].push_back("oxygen");1019 BasisList["augmentation-cc-pVQZ-RI"].push_back("fluorine");1020 BasisList["augmentation-cc-pVQZ-RI"].push_back("neon");1021 BasisList["augmentation-cc-pVQZ-RI"].push_back("aluminum");1022 BasisList["augmentation-cc-pVQZ-RI"].push_back("silicon");1023 BasisList["augmentation-cc-pVQZ-RI"].push_back("phosphorus");1024 BasisList["augmentation-cc-pVQZ-RI"].push_back("sulfur");1025 BasisList["augmentation-cc-pVQZ-RI"].push_back("chlorine");1026 BasisList["augmentation-cc-pVQZ-RI"].push_back("argon");1027 BasisList["augmentation-cc-pVTZ-DK"].push_back("scandium");1028 BasisList["augmentation-cc-pVTZ-DK"].push_back("titanium");1029 BasisList["augmentation-cc-pVTZ-DK"].push_back("vanadium");1030 BasisList["augmentation-cc-pVTZ-DK"].push_back("chromium");1031 BasisList["augmentation-cc-pVTZ-DK"].push_back("manganese");1032 BasisList["augmentation-cc-pVTZ-DK"].push_back("iron");1033 BasisList["augmentation-cc-pVTZ-DK"].push_back("cobalt");1034 BasisList["augmentation-cc-pVTZ-DK"].push_back("nickel");1035 BasisList["augmentation-cc-pVTZ-DK"].push_back("copper");1036 BasisList["augmentation-cc-pVTZ-DK"].push_back("zinc");1037 BasisList["augmentation-cc-pVTZ"].push_back("hydrogen");1038 BasisList["augmentation-cc-pVTZ"].push_back("boron");1039 BasisList["augmentation-cc-pVTZ"].push_back("carbon");1040 BasisList["augmentation-cc-pVTZ"].push_back("nitrogen");1041 BasisList["augmentation-cc-pVTZ"].push_back("oxygen");1042 BasisList["augmentation-cc-pVTZ"].push_back("fluorine");1043 BasisList["augmentation-cc-pVTZ"].push_back("neon");1044 BasisList["augmentation-cc-pVTZ"].push_back("aluminum");1045 BasisList["augmentation-cc-pVTZ"].push_back("silicon");1046 BasisList["augmentation-cc-pVTZ"].push_back("phosphorus");1047 BasisList["augmentation-cc-pVTZ"].push_back("sulfur");1048 BasisList["augmentation-cc-pVTZ"].push_back("chlorine");1049 BasisList["augmentation-cc-pVTZ"].push_back("argon");1050 BasisList["augmentation-cc-pVTZ"].push_back("gallium");1051 BasisList["augmentation-cc-pVTZ"].push_back("germanium");1052 BasisList["augmentation-cc-pVTZ"].push_back("arsenic");1053 BasisList["augmentation-cc-pVTZ"].push_back("selenium");1054 BasisList["augmentation-cc-pVTZ"].push_back("bromine");1055 BasisList["augmentation-cc-pVTZ"].push_back("krypton");1056 BasisList["augmentation-cc-pVTZ"].push_back("scandium");1057 BasisList["augmentation-cc-pVTZ"].push_back("titanium");1058 BasisList["augmentation-cc-pVTZ"].push_back("vanadium");1059 BasisList["augmentation-cc-pVTZ"].push_back("chromium");1060 BasisList["augmentation-cc-pVTZ"].push_back("manganese");1061 BasisList["augmentation-cc-pVTZ"].push_back("iron");1062 BasisList["augmentation-cc-pVTZ"].push_back("cobalt");1063 BasisList["augmentation-cc-pVTZ"].push_back("nickel");1064 BasisList["augmentation-cc-pVTZ"].push_back("copper");1065 BasisList["augmentation-cc-pVTZ"].push_back("zinc");1066 BasisList["augmentation-cc-pVTZ-RI"].push_back("hydrogen");1067 BasisList["augmentation-cc-pVTZ-RI"].push_back("helium");1068 BasisList["augmentation-cc-pVTZ-RI"].push_back("boron");1069 BasisList["augmentation-cc-pVTZ-RI"].push_back("carbon");1070 BasisList["augmentation-cc-pVTZ-RI"].push_back("nitrogen");1071 BasisList["augmentation-cc-pVTZ-RI"].push_back("oxygen");1072 BasisList["augmentation-cc-pVTZ-RI"].push_back("fluorine");1073 BasisList["augmentation-cc-pVTZ-RI"].push_back("neon");1074 BasisList["augmentation-cc-pVTZ-RI"].push_back("aluminum");1075 BasisList["augmentation-cc-pVTZ-RI"].push_back("silicon");1076 BasisList["augmentation-cc-pVTZ-RI"].push_back("phosphorus");1077 BasisList["augmentation-cc-pVTZ-RI"].push_back("sulfur");1078 BasisList["augmentation-cc-pVTZ-RI"].push_back("chlorine");1079 BasisList["augmentation-cc-pVTZ-RI"].push_back("argon");1080 BasisList["cc-pCV5Z"].push_back("boron");1081 BasisList["cc-pCV5Z"].push_back("carbon");1082 BasisList["cc-pCV5Z"].push_back("nitrogen");1083 BasisList["cc-pCV5Z"].push_back("oxygen");1084 BasisList["cc-pCV5Z"].push_back("fluorine");1085 BasisList["cc-pCV5Z"].push_back("neon");1086 BasisList["cc-pCVDZ"].push_back("lithium");1087 BasisList["cc-pCVDZ"].push_back("boron");1088 BasisList["cc-pCVDZ"].push_back("carbon");1089 BasisList["cc-pCVDZ"].push_back("nitrogen");1090 BasisList["cc-pCVDZ"].push_back("oxygen");1091 BasisList["cc-pCVDZ"].push_back("fluorine");1092 BasisList["cc-pCVDZ"].push_back("neon");1093 BasisList["cc-pCVDZ"].push_back("sodium");1094 BasisList["cc-pCVDZ"].push_back("magnesium");1095 BasisList["cc-pCVDZ"].push_back("aluminum");1096 BasisList["cc-pCVDZ"].push_back("silicon");1097 BasisList["cc-pCVDZ"].push_back("phosphorus");1098 BasisList["cc-pCVDZ"].push_back("sulfur");1099 BasisList["cc-pCVDZ"].push_back("chlorine");1100 BasisList["cc-pCVDZ"].push_back("argon");1101 BasisList["cc-pCVQZ"].push_back("lithium");1102 BasisList["cc-pCVQZ"].push_back("boron");1103 BasisList["cc-pCVQZ"].push_back("carbon");1104 BasisList["cc-pCVQZ"].push_back("nitrogen");1105 BasisList["cc-pCVQZ"].push_back("oxygen");1106 BasisList["cc-pCVQZ"].push_back("fluorine");1107 BasisList["cc-pCVQZ"].push_back("neon");1108 BasisList["cc-pCVQZ"].push_back("sodium");1109 BasisList["cc-pCVQZ"].push_back("magnesium");1110 BasisList["cc-pCVQZ"].push_back("aluminum");1111 BasisList["cc-pCVQZ"].push_back("silicon");1112 BasisList["cc-pCVQZ"].push_back("phosphorus");1113 BasisList["cc-pCVQZ"].push_back("sulfur");1114 BasisList["cc-pCVQZ"].push_back("chlorine");1115 BasisList["cc-pCVQZ"].push_back("argon");1116 BasisList["cc-pCVTZ"].push_back("lithium");1117 BasisList["cc-pCVTZ"].push_back("boron");1118 BasisList["cc-pCVTZ"].push_back("carbon");1119 BasisList["cc-pCVTZ"].push_back("nitrogen");1120 BasisList["cc-pCVTZ"].push_back("oxygen");1121 BasisList["cc-pCVTZ"].push_back("fluorine");1122 BasisList["cc-pCVTZ"].push_back("neon");1123 BasisList["cc-pCVTZ"].push_back("sodium");1124 BasisList["cc-pCVTZ"].push_back("magnesium");1125 BasisList["cc-pCVTZ"].push_back("aluminum");1126 BasisList["cc-pCVTZ"].push_back("silicon");1127 BasisList["cc-pCVTZ"].push_back("phosphorus");1128 BasisList["cc-pCVTZ"].push_back("sulfur");1129 BasisList["cc-pCVTZ"].push_back("chlorine");1130 BasisList["cc-pCVTZ"].push_back("argon");1131 BasisList["cc-pV5Z-DK"].push_back("hydrogen");1132 BasisList["cc-pV5Z-DK"].push_back("helium");1133 BasisList["cc-pV5Z-DK"].push_back("lithium");1134 BasisList["cc-pV5Z-DK"].push_back("beryllium");1135 BasisList["cc-pV5Z-DK"].push_back("boron");1136 BasisList["cc-pV5Z-DK"].push_back("carbon");1137 BasisList["cc-pV5Z-DK"].push_back("nitrogen");1138 BasisList["cc-pV5Z-DK"].push_back("oxygen");1139 BasisList["cc-pV5Z-DK"].push_back("fluorine");1140 BasisList["cc-pV5Z-DK"].push_back("neon");1141 BasisList["cc-pV5Z-DK"].push_back("aluminum");1142 BasisList["cc-pV5Z-DK"].push_back("silicon");1143 BasisList["cc-pV5Z-DK"].push_back("phosphorus");1144 BasisList["cc-pV5Z-DK"].push_back("sulfur");1145 BasisList["cc-pV5Z-DK"].push_back("chlorine");1146 BasisList["cc-pV5Z-DK"].push_back("argon");1147 BasisList["cc-pV5Z-DK"].push_back("gallium");1148 BasisList["cc-pV5Z-DK"].push_back("germanium");1149 BasisList["cc-pV5Z-DK"].push_back("arsenic");1150 BasisList["cc-pV5Z-DK"].push_back("selenium");1151 BasisList["cc-pV5Z-DK"].push_back("bromine");1152 BasisList["cc-pV5Z-DK"].push_back("krypton");1153 BasisList["cc-pV5Z-DK"].push_back("scandium");1154 BasisList["cc-pV5Z-DK"].push_back("titanium");1155 BasisList["cc-pV5Z-DK"].push_back("vanadium");1156 BasisList["cc-pV5Z-DK"].push_back("chromium");1157 BasisList["cc-pV5Z-DK"].push_back("manganese");1158 BasisList["cc-pV5Z-DK"].push_back("iron");1159 BasisList["cc-pV5Z-DK"].push_back("cobalt");1160 BasisList["cc-pV5Z-DK"].push_back("nickel");1161 BasisList["cc-pV5Z-DK"].push_back("copper");1162 BasisList["cc-pV5Z-DK"].push_back("zinc");1163 BasisList["cc-pV5Z"].push_back("hydrogen");1164 BasisList["cc-pV5Z"].push_back("helium");1165 BasisList["cc-pV5Z"].push_back("lithium");1166 BasisList["cc-pV5Z"].push_back("beryllium");1167 BasisList["cc-pV5Z"].push_back("boron");1168 BasisList["cc-pV5Z"].push_back("carbon");1169 BasisList["cc-pV5Z"].push_back("nitrogen");1170 BasisList["cc-pV5Z"].push_back("oxygen");1171 BasisList["cc-pV5Z"].push_back("fluorine");1172 BasisList["cc-pV5Z"].push_back("neon");1173 BasisList["cc-pV5Z"].push_back("sodium");1174 BasisList["cc-pV5Z"].push_back("magnesium");1175 BasisList["cc-pV5Z"].push_back("aluminum");1176 BasisList["cc-pV5Z"].push_back("silicon");1177 BasisList["cc-pV5Z"].push_back("phosphorus");1178 BasisList["cc-pV5Z"].push_back("sulfur");1179 BasisList["cc-pV5Z"].push_back("chlorine");1180 BasisList["cc-pV5Z"].push_back("argon");1181 BasisList["cc-pV5Z"].push_back("calcium");1182 BasisList["cc-pV5Z"].push_back("gallium");1183 BasisList["cc-pV5Z"].push_back("germanium");1184 BasisList["cc-pV5Z"].push_back("arsenic");1185 BasisList["cc-pV5Z"].push_back("selenium");1186 BasisList["cc-pV5Z"].push_back("bromine");1187 BasisList["cc-pV5Z"].push_back("krypton");1188 BasisList["cc-pV5Z"].push_back("scandium");1189 BasisList["cc-pV5Z"].push_back("titanium");1190 BasisList["cc-pV5Z"].push_back("vanadium");1191 BasisList["cc-pV5Z"].push_back("chromium");1192 BasisList["cc-pV5Z"].push_back("manganese");1193 BasisList["cc-pV5Z"].push_back("iron");1194 BasisList["cc-pV5Z"].push_back("cobalt");1195 BasisList["cc-pV5Z"].push_back("nickel");1196 BasisList["cc-pV5Z"].push_back("copper");1197 BasisList["cc-pV5Z"].push_back("zinc");1198 BasisList["cc-pV5Z-RI"].push_back("hydrogen");1199 BasisList["cc-pV5Z-RI"].push_back("helium");1200 BasisList["cc-pV5Z-RI"].push_back("lithium");1201 BasisList["cc-pV5Z-RI"].push_back("beryllium");1202 BasisList["cc-pV5Z-RI"].push_back("boron");1203 BasisList["cc-pV5Z-RI"].push_back("carbon");1204 BasisList["cc-pV5Z-RI"].push_back("nitrogen");1205 BasisList["cc-pV5Z-RI"].push_back("oxygen");1206 BasisList["cc-pV5Z-RI"].push_back("fluorine");1207 BasisList["cc-pV5Z-RI"].push_back("neon");1208 BasisList["cc-pV5Z-RI"].push_back("sodium");1209 BasisList["cc-pV5Z-RI"].push_back("magnesium");1210 BasisList["cc-pV5Z-RI"].push_back("aluminum");1211 BasisList["cc-pV5Z-RI"].push_back("silicon");1212 BasisList["cc-pV5Z-RI"].push_back("phosphorus");1213 BasisList["cc-pV5Z-RI"].push_back("sulfur");1214 BasisList["cc-pV5Z-RI"].push_back("chlorine");1215 BasisList["cc-pV5Z-RI"].push_back("argon");1216 BasisList["cc-pV6Z"].push_back("hydrogen");1217 BasisList["cc-pV6Z"].push_back("helium");1218 BasisList["cc-pV6Z"].push_back("boron");1219 BasisList["cc-pV6Z"].push_back("carbon");1220 BasisList["cc-pV6Z"].push_back("nitrogen");1221 BasisList["cc-pV6Z"].push_back("oxygen");1222 BasisList["cc-pV6Z"].push_back("fluorine");1223 BasisList["cc-pV6Z"].push_back("neon");1224 BasisList["cc-pV6Z"].push_back("aluminum");1225 BasisList["cc-pV6Z"].push_back("silicon");1226 BasisList["cc-pV6Z"].push_back("phosphorus");1227 BasisList["cc-pV6Z"].push_back("sulfur");1228 BasisList["cc-pV6Z"].push_back("chlorine");1229 BasisList["cc-pV6Z"].push_back("argon");1230 BasisList["cc-pV6Z-RI"].push_back("hydrogen");1231 BasisList["cc-pV6Z-RI"].push_back("helium");1232 BasisList["cc-pV6Z-RI"].push_back("lithium");1233 BasisList["cc-pV6Z-RI"].push_back("beryllium");1234 BasisList["cc-pV6Z-RI"].push_back("boron");1235 BasisList["cc-pV6Z-RI"].push_back("carbon");1236 BasisList["cc-pV6Z-RI"].push_back("nitrogen");1237 BasisList["cc-pV6Z-RI"].push_back("oxygen");1238 BasisList["cc-pV6Z-RI"].push_back("fluorine");1239 BasisList["cc-pV6Z-RI"].push_back("neon");1240 BasisList["cc-pV6Z-RI"].push_back("sodium");1241 BasisList["cc-pV6Z-RI"].push_back("magnesium");1242 BasisList["cc-pV6Z-RI"].push_back("aluminum");1243 BasisList["cc-pV6Z-RI"].push_back("silicon");1244 BasisList["cc-pV6Z-RI"].push_back("phosphorus");1245 BasisList["cc-pV6Z-RI"].push_back("sulfur");1246 BasisList["cc-pV6Z-RI"].push_back("chlorine");1247 BasisList["cc-pV6Z-RI"].push_back("argon");1248 BasisList["cc-pVDZ-DK"].push_back("hydrogen");1249 BasisList["cc-pVDZ-DK"].push_back("helium");1250 BasisList["cc-pVDZ-DK"].push_back("boron");1251 BasisList["cc-pVDZ-DK"].push_back("carbon");1252 BasisList["cc-pVDZ-DK"].push_back("nitrogen");1253 BasisList["cc-pVDZ-DK"].push_back("oxygen");1254 BasisList["cc-pVDZ-DK"].push_back("fluorine");1255 BasisList["cc-pVDZ-DK"].push_back("neon");1256 BasisList["cc-pVDZ-DK"].push_back("aluminum");1257 BasisList["cc-pVDZ-DK"].push_back("silicon");1258 BasisList["cc-pVDZ-DK"].push_back("phosphorus");1259 BasisList["cc-pVDZ-DK"].push_back("sulfur");1260 BasisList["cc-pVDZ-DK"].push_back("chlorine");1261 BasisList["cc-pVDZ-DK"].push_back("argon");1262 BasisList["cc-pVDZ-DK"].push_back("gallium");1263 BasisList["cc-pVDZ-DK"].push_back("germanium");1264 BasisList["cc-pVDZ-DK"].push_back("arsenic");1265 BasisList["cc-pVDZ-DK"].push_back("selenium");1266 BasisList["cc-pVDZ-DK"].push_back("bromine");1267 BasisList["cc-pVDZ-DK"].push_back("krypton");1268 BasisList["cc-pVDZ"].push_back("hydrogen");1269 BasisList["cc-pVDZ"].push_back("helium");1270 BasisList["cc-pVDZ"].push_back("lithium");1271 BasisList["cc-pVDZ"].push_back("beryllium");1272 BasisList["cc-pVDZ"].push_back("boron");1273 BasisList["cc-pVDZ"].push_back("carbon");1274 BasisList["cc-pVDZ"].push_back("nitrogen");1275 BasisList["cc-pVDZ"].push_back("oxygen");1276 BasisList["cc-pVDZ"].push_back("fluorine");1277 BasisList["cc-pVDZ"].push_back("neon");1278 BasisList["cc-pVDZ"].push_back("sodium");1279 BasisList["cc-pVDZ"].push_back("magnesium");1280 BasisList["cc-pVDZ"].push_back("aluminum");1281 BasisList["cc-pVDZ"].push_back("silicon");1282 BasisList["cc-pVDZ"].push_back("phosphorus");1283 BasisList["cc-pVDZ"].push_back("sulfur");1284 BasisList["cc-pVDZ"].push_back("chlorine");1285 BasisList["cc-pVDZ"].push_back("argon");1286 BasisList["cc-pVDZ"].push_back("calcium");1287 BasisList["cc-pVDZ"].push_back("gallium");1288 BasisList["cc-pVDZ"].push_back("germanium");1289 BasisList["cc-pVDZ"].push_back("arsenic");1290 BasisList["cc-pVDZ"].push_back("selenium");1291 BasisList["cc-pVDZ"].push_back("bromine");1292 BasisList["cc-pVDZ"].push_back("krypton");1293 BasisList["cc-pVDZ-RI"].push_back("hydrogen");1294 BasisList["cc-pVDZ-RI"].push_back("helium");1295 BasisList["cc-pVDZ-RI"].push_back("lithium");1296 BasisList["cc-pVDZ-RI"].push_back("beryllium");1297 BasisList["cc-pVDZ-RI"].push_back("boron");1298 BasisList["cc-pVDZ-RI"].push_back("carbon");1299 BasisList["cc-pVDZ-RI"].push_back("nitrogen");1300 BasisList["cc-pVDZ-RI"].push_back("oxygen");1301 BasisList["cc-pVDZ-RI"].push_back("fluorine");1302 BasisList["cc-pVDZ-RI"].push_back("neon");1303 BasisList["cc-pVDZ-RI"].push_back("sodium");1304 BasisList["cc-pVDZ-RI"].push_back("magnesium");1305 BasisList["cc-pVDZ-RI"].push_back("aluminum");1306 BasisList["cc-pVDZ-RI"].push_back("silicon");1307 BasisList["cc-pVDZ-RI"].push_back("phosphorus");1308 BasisList["cc-pVDZ-RI"].push_back("sulfur");1309 BasisList["cc-pVDZ-RI"].push_back("chlorine");1310 BasisList["cc-pVDZ-RI"].push_back("argon");1311 BasisList["cc-pVQZ-DK"].push_back("hydrogen");1312 BasisList["cc-pVQZ-DK"].push_back("helium");1313 BasisList["cc-pVQZ-DK"].push_back("boron");1314 BasisList["cc-pVQZ-DK"].push_back("carbon");1315 BasisList["cc-pVQZ-DK"].push_back("nitrogen");1316 BasisList["cc-pVQZ-DK"].push_back("oxygen");1317 BasisList["cc-pVQZ-DK"].push_back("fluorine");1318 BasisList["cc-pVQZ-DK"].push_back("neon");1319 BasisList["cc-pVQZ-DK"].push_back("aluminum");1320 BasisList["cc-pVQZ-DK"].push_back("silicon");1321 BasisList["cc-pVQZ-DK"].push_back("phosphorus");1322 BasisList["cc-pVQZ-DK"].push_back("sulfur");1323 BasisList["cc-pVQZ-DK"].push_back("chlorine");1324 BasisList["cc-pVQZ-DK"].push_back("argon");1325 BasisList["cc-pVQZ-DK"].push_back("gallium");1326 BasisList["cc-pVQZ-DK"].push_back("germanium");1327 BasisList["cc-pVQZ-DK"].push_back("arsenic");1328 BasisList["cc-pVQZ-DK"].push_back("selenium");1329 BasisList["cc-pVQZ-DK"].push_back("bromine");1330 BasisList["cc-pVQZ-DK"].push_back("krypton");1331 BasisList["cc-pVQZ-DK"].push_back("scandium");1332 BasisList["cc-pVQZ-DK"].push_back("titanium");1333 BasisList["cc-pVQZ-DK"].push_back("vanadium");1334 BasisList["cc-pVQZ-DK"].push_back("chromium");1335 BasisList["cc-pVQZ-DK"].push_back("manganese");1336 BasisList["cc-pVQZ-DK"].push_back("iron");1337 BasisList["cc-pVQZ-DK"].push_back("cobalt");1338 BasisList["cc-pVQZ-DK"].push_back("nickel");1339 BasisList["cc-pVQZ-DK"].push_back("copper");1340 BasisList["cc-pVQZ-DK"].push_back("zinc");1341 BasisList["cc-pVQZ"].push_back("hydrogen");1342 BasisList["cc-pVQZ"].push_back("helium");1343 BasisList["cc-pVQZ"].push_back("lithium");1344 BasisList["cc-pVQZ"].push_back("beryllium");1345 BasisList["cc-pVQZ"].push_back("boron");1346 BasisList["cc-pVQZ"].push_back("carbon");1347 BasisList["cc-pVQZ"].push_back("nitrogen");1348 BasisList["cc-pVQZ"].push_back("oxygen");1349 BasisList["cc-pVQZ"].push_back("fluorine");1350 BasisList["cc-pVQZ"].push_back("neon");1351 BasisList["cc-pVQZ"].push_back("sodium");1352 BasisList["cc-pVQZ"].push_back("magnesium");1353 BasisList["cc-pVQZ"].push_back("aluminum");1354 BasisList["cc-pVQZ"].push_back("silicon");1355 BasisList["cc-pVQZ"].push_back("phosphorus");1356 BasisList["cc-pVQZ"].push_back("sulfur");1357 BasisList["cc-pVQZ"].push_back("chlorine");1358 BasisList["cc-pVQZ"].push_back("argon");1359 BasisList["cc-pVQZ"].push_back("calcium");1360 BasisList["cc-pVQZ"].push_back("gallium");1361 BasisList["cc-pVQZ"].push_back("germanium");1362 BasisList["cc-pVQZ"].push_back("arsenic");1363 BasisList["cc-pVQZ"].push_back("selenium");1364 BasisList["cc-pVQZ"].push_back("bromine");1365 BasisList["cc-pVQZ"].push_back("krypton");1366 BasisList["cc-pVQZ"].push_back("scandium");1367 BasisList["cc-pVQZ"].push_back("titanium");1368 BasisList["cc-pVQZ"].push_back("vanadium");1369 BasisList["cc-pVQZ"].push_back("chromium");1370 BasisList["cc-pVQZ"].push_back("manganese");1371 BasisList["cc-pVQZ"].push_back("iron");1372 BasisList["cc-pVQZ"].push_back("cobalt");1373 BasisList["cc-pVQZ"].push_back("nickel");1374 BasisList["cc-pVQZ"].push_back("copper");1375 BasisList["cc-pVQZ"].push_back("zinc");1376 BasisList["cc-pVQZ-RI"].push_back("hydrogen");1377 BasisList["cc-pVQZ-RI"].push_back("helium");1378 BasisList["cc-pVQZ-RI"].push_back("lithium");1379 BasisList["cc-pVQZ-RI"].push_back("beryllium");1380 BasisList["cc-pVQZ-RI"].push_back("boron");1381 BasisList["cc-pVQZ-RI"].push_back("carbon");1382 BasisList["cc-pVQZ-RI"].push_back("nitrogen");1383 BasisList["cc-pVQZ-RI"].push_back("oxygen");1384 BasisList["cc-pVQZ-RI"].push_back("fluorine");1385 BasisList["cc-pVQZ-RI"].push_back("neon");1386 BasisList["cc-pVQZ-RI"].push_back("sodium");1387 BasisList["cc-pVQZ-RI"].push_back("magnesium");1388 BasisList["cc-pVQZ-RI"].push_back("aluminum");1389 BasisList["cc-pVQZ-RI"].push_back("silicon");1390 BasisList["cc-pVQZ-RI"].push_back("phosphorus");1391 BasisList["cc-pVQZ-RI"].push_back("sulfur");1392 BasisList["cc-pVQZ-RI"].push_back("chlorine");1393 BasisList["cc-pVQZ-RI"].push_back("argon");1394 BasisList["cc-pVTZ-DK"].push_back("hydrogen");1395 BasisList["cc-pVTZ-DK"].push_back("helium");1396 BasisList["cc-pVTZ-DK"].push_back("boron");1397 BasisList["cc-pVTZ-DK"].push_back("carbon");1398 BasisList["cc-pVTZ-DK"].push_back("nitrogen");1399 BasisList["cc-pVTZ-DK"].push_back("oxygen");1400 BasisList["cc-pVTZ-DK"].push_back("fluorine");1401 BasisList["cc-pVTZ-DK"].push_back("neon");1402 BasisList["cc-pVTZ-DK"].push_back("aluminum");1403 BasisList["cc-pVTZ-DK"].push_back("silicon");1404 BasisList["cc-pVTZ-DK"].push_back("phosphorus");1405 BasisList["cc-pVTZ-DK"].push_back("sulfur");1406 BasisList["cc-pVTZ-DK"].push_back("chlorine");1407 BasisList["cc-pVTZ-DK"].push_back("argon");1408 BasisList["cc-pVTZ-DK"].push_back("gallium");1409 BasisList["cc-pVTZ-DK"].push_back("germanium");1410 BasisList["cc-pVTZ-DK"].push_back("arsenic");1411 BasisList["cc-pVTZ-DK"].push_back("selenium");1412 BasisList["cc-pVTZ-DK"].push_back("bromine");1413 BasisList["cc-pVTZ-DK"].push_back("krypton");1414 BasisList["cc-pVTZ-DK"].push_back("scandium");1415 BasisList["cc-pVTZ-DK"].push_back("titanium");1416 BasisList["cc-pVTZ-DK"].push_back("vanadium");1417 BasisList["cc-pVTZ-DK"].push_back("chromium");1418 BasisList["cc-pVTZ-DK"].push_back("manganese");1419 BasisList["cc-pVTZ-DK"].push_back("iron");1420 BasisList["cc-pVTZ-DK"].push_back("cobalt");1421 BasisList["cc-pVTZ-DK"].push_back("nickel");1422 BasisList["cc-pVTZ-DK"].push_back("copper");1423 BasisList["cc-pVTZ-DK"].push_back("zinc");1424 BasisList["cc-pVTZ"].push_back("hydrogen");1425 BasisList["cc-pVTZ"].push_back("helium");1426 BasisList["cc-pVTZ"].push_back("lithium");1427 BasisList["cc-pVTZ"].push_back("beryllium");1428 BasisList["cc-pVTZ"].push_back("boron");1429 BasisList["cc-pVTZ"].push_back("carbon");1430 BasisList["cc-pVTZ"].push_back("nitrogen");1431 BasisList["cc-pVTZ"].push_back("oxygen");1432 BasisList["cc-pVTZ"].push_back("fluorine");1433 BasisList["cc-pVTZ"].push_back("neon");1434 BasisList["cc-pVTZ"].push_back("sodium");1435 BasisList["cc-pVTZ"].push_back("magnesium");1436 BasisList["cc-pVTZ"].push_back("aluminum");1437 BasisList["cc-pVTZ"].push_back("silicon");1438 BasisList["cc-pVTZ"].push_back("phosphorus");1439 BasisList["cc-pVTZ"].push_back("sulfur");1440 BasisList["cc-pVTZ"].push_back("chlorine");1441 BasisList["cc-pVTZ"].push_back("argon");1442 BasisList["cc-pVTZ"].push_back("calcium");1443 BasisList["cc-pVTZ"].push_back("gallium");1444 BasisList["cc-pVTZ"].push_back("germanium");1445 BasisList["cc-pVTZ"].push_back("arsenic");1446 BasisList["cc-pVTZ"].push_back("selenium");1447 BasisList["cc-pVTZ"].push_back("bromine");1448 BasisList["cc-pVTZ"].push_back("krypton");1449 BasisList["cc-pVTZ"].push_back("scandium");1450 BasisList["cc-pVTZ"].push_back("titanium");1451 BasisList["cc-pVTZ"].push_back("vanadium");1452 BasisList["cc-pVTZ"].push_back("chromium");1453 BasisList["cc-pVTZ"].push_back("manganese");1454 BasisList["cc-pVTZ"].push_back("iron");1455 BasisList["cc-pVTZ"].push_back("cobalt");1456 BasisList["cc-pVTZ"].push_back("nickel");1457 BasisList["cc-pVTZ"].push_back("copper");1458 BasisList["cc-pVTZ"].push_back("zinc");1459 BasisList["cc-pVTZ-RI"].push_back("hydrogen");1460 BasisList["cc-pVTZ-RI"].push_back("helium");1461 BasisList["cc-pVTZ-RI"].push_back("lithium");1462 BasisList["cc-pVTZ-RI"].push_back("beryllium");1463 BasisList["cc-pVTZ-RI"].push_back("boron");1464 BasisList["cc-pVTZ-RI"].push_back("carbon");1465 BasisList["cc-pVTZ-RI"].push_back("nitrogen");1466 BasisList["cc-pVTZ-RI"].push_back("oxygen");1467 BasisList["cc-pVTZ-RI"].push_back("fluorine");1468 BasisList["cc-pVTZ-RI"].push_back("neon");1469 BasisList["cc-pVTZ-RI"].push_back("sodium");1470 BasisList["cc-pVTZ-RI"].push_back("magnesium");1471 BasisList["cc-pVTZ-RI"].push_back("aluminum");1472 BasisList["cc-pVTZ-RI"].push_back("silicon");1473 BasisList["cc-pVTZ-RI"].push_back("phosphorus");1474 BasisList["cc-pVTZ-RI"].push_back("sulfur");1475 BasisList["cc-pVTZ-RI"].push_back("chlorine");1476 BasisList["cc-pVTZ-RI"].push_back("argon");1477 BasisList["cc-pwCV5Z-DK"].push_back("scandium");1478 BasisList["cc-pwCV5Z-DK"].push_back("titanium");1479 BasisList["cc-pwCV5Z-DK"].push_back("vanadium");1480 BasisList["cc-pwCV5Z-DK"].push_back("chromium");1481 BasisList["cc-pwCV5Z-DK"].push_back("manganese");1482 BasisList["cc-pwCV5Z-DK"].push_back("iron");1483 BasisList["cc-pwCV5Z-DK"].push_back("cobalt");1484 BasisList["cc-pwCV5Z-DK"].push_back("nickel");1485 BasisList["cc-pwCV5Z-DK"].push_back("copper");1486 BasisList["cc-pwCV5Z-DK"].push_back("zinc");1487 BasisList["cc-pwCV5Z"].push_back("scandium");1488 BasisList["cc-pwCV5Z"].push_back("titanium");1489 BasisList["cc-pwCV5Z"].push_back("vanadium");1490 BasisList["cc-pwCV5Z"].push_back("chromium");1491 BasisList["cc-pwCV5Z"].push_back("manganese");1492 BasisList["cc-pwCV5Z"].push_back("iron");1493 BasisList["cc-pwCV5Z"].push_back("cobalt");1494 BasisList["cc-pwCV5Z"].push_back("nickel");1495 BasisList["cc-pwCV5Z"].push_back("copper");1496 BasisList["cc-pwCV5Z"].push_back("zinc");1497 BasisList["cc-pwCVQZ-DK"].push_back("scandium");1498 BasisList["cc-pwCVQZ-DK"].push_back("titanium");1499 BasisList["cc-pwCVQZ-DK"].push_back("vanadium");1500 BasisList["cc-pwCVQZ-DK"].push_back("chromium");1501 BasisList["cc-pwCVQZ-DK"].push_back("manganese");1502 BasisList["cc-pwCVQZ-DK"].push_back("iron");1503 BasisList["cc-pwCVQZ-DK"].push_back("cobalt");1504 BasisList["cc-pwCVQZ-DK"].push_back("nickel");1505 BasisList["cc-pwCVQZ-DK"].push_back("copper");1506 BasisList["cc-pwCVQZ-DK"].push_back("zinc");1507 BasisList["cc-pwCVQZ"].push_back("scandium");1508 BasisList["cc-pwCVQZ"].push_back("titanium");1509 BasisList["cc-pwCVQZ"].push_back("vanadium");1510 BasisList["cc-pwCVQZ"].push_back("chromium");1511 BasisList["cc-pwCVQZ"].push_back("manganese");1512 BasisList["cc-pwCVQZ"].push_back("iron");1513 BasisList["cc-pwCVQZ"].push_back("cobalt");1514 BasisList["cc-pwCVQZ"].push_back("nickel");1515 BasisList["cc-pwCVQZ"].push_back("copper");1516 BasisList["cc-pwCVQZ"].push_back("zinc");1517 BasisList["cc-pwCVTZ-DK"].push_back("scandium");1518 BasisList["cc-pwCVTZ-DK"].push_back("titanium");1519 BasisList["cc-pwCVTZ-DK"].push_back("vanadium");1520 BasisList["cc-pwCVTZ-DK"].push_back("chromium");1521 BasisList["cc-pwCVTZ-DK"].push_back("manganese");1522 BasisList["cc-pwCVTZ-DK"].push_back("iron");1523 BasisList["cc-pwCVTZ-DK"].push_back("cobalt");1524 BasisList["cc-pwCVTZ-DK"].push_back("nickel");1525 BasisList["cc-pwCVTZ-DK"].push_back("copper");1526 BasisList["cc-pwCVTZ-DK"].push_back("zinc");1527 BasisList["cc-pwCVTZ"].push_back("scandium");1528 BasisList["cc-pwCVTZ"].push_back("titanium");1529 BasisList["cc-pwCVTZ"].push_back("vanadium");1530 BasisList["cc-pwCVTZ"].push_back("chromium");1531 BasisList["cc-pwCVTZ"].push_back("manganese");1532 BasisList["cc-pwCVTZ"].push_back("iron");1533 BasisList["cc-pwCVTZ"].push_back("cobalt");1534 BasisList["cc-pwCVTZ"].push_back("nickel");1535 BasisList["cc-pwCVTZ"].push_back("copper");1536 BasisList["cc-pwCVTZ"].push_back("zinc");1537 BasisList["DZ(Dunning)"].push_back("hydrogen");1538 BasisList["DZ(Dunning)"].push_back("lithium");1539 BasisList["DZ(Dunning)"].push_back("boron");1540 BasisList["DZ(Dunning)"].push_back("carbon");1541 BasisList["DZ(Dunning)"].push_back("nitrogen");1542 BasisList["DZ(Dunning)"].push_back("oxygen");1543 BasisList["DZ(Dunning)"].push_back("fluorine");1544 BasisList["DZ(Dunning)"].push_back("neon");1545 BasisList["DZ(Dunning)"].push_back("aluminum");1546 BasisList["DZ(Dunning)"].push_back("silicon");1547 BasisList["DZ(Dunning)"].push_back("phosphorus");1548 BasisList["DZ(Dunning)"].push_back("sulfur");1549 BasisList["DZ(Dunning)"].push_back("chlorine");1550 BasisList["DZP(Dunning)"].push_back("hydrogen");1551 BasisList["DZP(Dunning)"].push_back("lithium");1552 BasisList["DZP(Dunning)"].push_back("boron");1553 BasisList["DZP(Dunning)"].push_back("carbon");1554 BasisList["DZP(Dunning)"].push_back("nitrogen");1555 BasisList["DZP(Dunning)"].push_back("oxygen");1556 BasisList["DZP(Dunning)"].push_back("fluorine");1557 BasisList["DZP(Dunning)"].push_back("neon");1558 BasisList["DZP(Dunning)"].push_back("aluminum");1559 BasisList["DZP(Dunning)"].push_back("silicon");1560 BasisList["DZP(Dunning)"].push_back("phosphorus");1561 BasisList["DZP(Dunning)"].push_back("sulfur");1562 BasisList["DZP(Dunning)"].push_back("chlorine");1563 BasisList["DZP+Diffuse(Dunning)"].push_back("hydrogen");1564 BasisList["DZP+Diffuse(Dunning)"].push_back("boron");1565 BasisList["DZP+Diffuse(Dunning)"].push_back("carbon");1566 BasisList["DZP+Diffuse(Dunning)"].push_back("nitrogen");1567 BasisList["DZP+Diffuse(Dunning)"].push_back("oxygen");1568 BasisList["DZP+Diffuse(Dunning)"].push_back("fluorine");1569 BasisList["DZP+Diffuse(Dunning)"].push_back("neon");1570 BasisList["MIDI(Huzinaga)"].push_back("hydrogen");1571 BasisList["MIDI(Huzinaga)"].push_back("helium");1572 BasisList["MIDI(Huzinaga)"].push_back("lithium");1573 BasisList["MIDI(Huzinaga)"].push_back("beryllium");1574 BasisList["MIDI(Huzinaga)"].push_back("boron");1575 BasisList["MIDI(Huzinaga)"].push_back("carbon");1576 BasisList["MIDI(Huzinaga)"].push_back("nitrogen");1577 BasisList["MIDI(Huzinaga)"].push_back("oxygen");1578 BasisList["MIDI(Huzinaga)"].push_back("fluorine");1579 BasisList["MIDI(Huzinaga)"].push_back("neon");1580 BasisList["MIDI(Huzinaga)"].push_back("sodium");1581 BasisList["MIDI(Huzinaga)"].push_back("aluminum");1582 BasisList["MIDI(Huzinaga)"].push_back("silicon");1583 BasisList["MIDI(Huzinaga)"].push_back("phosphorus");1584 BasisList["MIDI(Huzinaga)"].push_back("sulfur");1585 BasisList["MIDI(Huzinaga)"].push_back("chlorine");1586 BasisList["MIDI(Huzinaga)"].push_back("argon");1587 BasisList["MIDI(Huzinaga)"].push_back("potassium");1588 BasisList["MINI(Huzinaga)"].push_back("hydrogen");1589 BasisList["MINI(Huzinaga)"].push_back("helium");1590 BasisList["MINI(Huzinaga)"].push_back("lithium");1591 BasisList["MINI(Huzinaga)"].push_back("beryllium");1592 BasisList["MINI(Huzinaga)"].push_back("boron");1593 BasisList["MINI(Huzinaga)"].push_back("carbon");1594 BasisList["MINI(Huzinaga)"].push_back("nitrogen");1595 BasisList["MINI(Huzinaga)"].push_back("oxygen");1596 BasisList["MINI(Huzinaga)"].push_back("fluorine");1597 BasisList["MINI(Huzinaga)"].push_back("neon");1598 BasisList["MINI(Huzinaga)"].push_back("sodium");1599 BasisList["MINI(Huzinaga)"].push_back("magnesium");1600 BasisList["MINI(Huzinaga)"].push_back("aluminum");1601 BasisList["MINI(Huzinaga)"].push_back("silicon");1602 BasisList["MINI(Huzinaga)"].push_back("phosphorus");1603 BasisList["MINI(Huzinaga)"].push_back("sulfur");1604 BasisList["MINI(Huzinaga)"].push_back("chlorine");1605 BasisList["MINI(Huzinaga)"].push_back("argon");1606 BasisList["MINI(Huzinaga)"].push_back("potassium");1607 BasisList["MINI(Huzinaga)"].push_back("calcium");1608 BasisList["MINI(Scaled)"].push_back("hydrogen");1609 BasisList["MINI(Scaled)"].push_back("helium");1610 BasisList["MINI(Scaled)"].push_back("lithium");1611 BasisList["MINI(Scaled)"].push_back("beryllium");1612 BasisList["MINI(Scaled)"].push_back("boron");1613 BasisList["MINI(Scaled)"].push_back("carbon");1614 BasisList["MINI(Scaled)"].push_back("nitrogen");1615 BasisList["MINI(Scaled)"].push_back("oxygen");1616 BasisList["MINI(Scaled)"].push_back("fluorine");1617 BasisList["MINI(Scaled)"].push_back("neon");1618 BasisList["MINI(Scaled)"].push_back("sodium");1619 BasisList["MINI(Scaled)"].push_back("magnesium");1620 BasisList["MINI(Scaled)"].push_back("aluminum");1621 BasisList["MINI(Scaled)"].push_back("silicon");1622 BasisList["MINI(Scaled)"].push_back("phosphorus");1623 BasisList["MINI(Scaled)"].push_back("sulfur");1624 BasisList["MINI(Scaled)"].push_back("chlorine");1625 BasisList["MINI(Scaled)"].push_back("argon");1626 BasisList["MINI(Scaled)"].push_back("potassium");1627 BasisList["MINI(Scaled)"].push_back("calcium");1628 BasisList["NASAAmesANO"].push_back("hydrogen");1629 BasisList["NASAAmesANO"].push_back("boron");1630 BasisList["NASAAmesANO"].push_back("carbon");1631 BasisList["NASAAmesANO"].push_back("nitrogen");1632 BasisList["NASAAmesANO"].push_back("oxygen");1633 BasisList["NASAAmesANO"].push_back("fluorine");1634 BasisList["NASAAmesANO"].push_back("neon");1635 BasisList["NASAAmesANO"].push_back("aluminum");1636 BasisList["NASAAmesANO"].push_back("phosphorus");1637 BasisList["NASAAmesANO"].push_back("titanium");1638 BasisList["NASAAmesANO"].push_back("iron");1639 BasisList["NASAAmesANO"].push_back("nickel");1640 BasisList["pc-0-aug"].push_back("hydrogen");1641 BasisList["pc-0-aug"].push_back("carbon");1642 BasisList["pc-0-aug"].push_back("nitrogen");1643 BasisList["pc-0-aug"].push_back("oxygen");1644 BasisList["pc-0-aug"].push_back("fluorine");1645 BasisList["pc-0-aug"].push_back("silicon");1646 BasisList["pc-0-aug"].push_back("phosphorus");1647 BasisList["pc-0-aug"].push_back("sulfur");1648 BasisList["pc-0-aug"].push_back("chlorine");1649 BasisList["pc-0"].push_back("hydrogen");1650 BasisList["pc-0"].push_back("carbon");1651 BasisList["pc-0"].push_back("nitrogen");1652 BasisList["pc-0"].push_back("oxygen");1653 BasisList["pc-0"].push_back("fluorine");1654 BasisList["pc-0"].push_back("silicon");1655 BasisList["pc-0"].push_back("phosphorus");1656 BasisList["pc-0"].push_back("sulfur");1657 BasisList["pc-0"].push_back("chlorine");1658 BasisList["pc-1-aug"].push_back("hydrogen");1659 BasisList["pc-1-aug"].push_back("carbon");1660 BasisList["pc-1-aug"].push_back("nitrogen");1661 BasisList["pc-1-aug"].push_back("oxygen");1662 BasisList["pc-1-aug"].push_back("fluorine");1663 BasisList["pc-1-aug"].push_back("silicon");1664 BasisList["pc-1-aug"].push_back("phosphorus");1665 BasisList["pc-1-aug"].push_back("sulfur");1666 BasisList["pc-1-aug"].push_back("chlorine");1667 BasisList["pc-1"].push_back("hydrogen");1668 BasisList["pc-1"].push_back("carbon");1669 BasisList["pc-1"].push_back("nitrogen");1670 BasisList["pc-1"].push_back("oxygen");1671 BasisList["pc-1"].push_back("fluorine");1672 BasisList["pc-1"].push_back("silicon");1673 BasisList["pc-1"].push_back("phosphorus");1674 BasisList["pc-1"].push_back("sulfur");1675 BasisList["pc-1"].push_back("chlorine");1676 BasisList["pc-2-aug"].push_back("hydrogen");1677 BasisList["pc-2-aug"].push_back("carbon");1678 BasisList["pc-2-aug"].push_back("nitrogen");1679 BasisList["pc-2-aug"].push_back("oxygen");1680 BasisList["pc-2-aug"].push_back("fluorine");1681 BasisList["pc-2-aug"].push_back("silicon");1682 BasisList["pc-2-aug"].push_back("phosphorus");1683 BasisList["pc-2-aug"].push_back("sulfur");1684 BasisList["pc-2-aug"].push_back("chlorine");1685 BasisList["pc-2"].push_back("hydrogen");1686 BasisList["pc-2"].push_back("carbon");1687 BasisList["pc-2"].push_back("nitrogen");1688 BasisList["pc-2"].push_back("oxygen");1689 BasisList["pc-2"].push_back("fluorine");1690 BasisList["pc-2"].push_back("silicon");1691 BasisList["pc-2"].push_back("phosphorus");1692 BasisList["pc-2"].push_back("sulfur");1693 BasisList["pc-2"].push_back("chlorine");1694 BasisList["pc-3-aug"].push_back("hydrogen");1695 BasisList["pc-3-aug"].push_back("carbon");1696 BasisList["pc-3-aug"].push_back("nitrogen");1697 BasisList["pc-3-aug"].push_back("oxygen");1698 BasisList["pc-3-aug"].push_back("fluorine");1699 BasisList["pc-3-aug"].push_back("silicon");1700 BasisList["pc-3-aug"].push_back("phosphorus");1701 BasisList["pc-3-aug"].push_back("sulfur");1702 BasisList["pc-3-aug"].push_back("chlorine");1703 BasisList["pc-3"].push_back("hydrogen");1704 BasisList["pc-3"].push_back("carbon");1705 BasisList["pc-3"].push_back("nitrogen");1706 BasisList["pc-3"].push_back("oxygen");1707 BasisList["pc-3"].push_back("fluorine");1708 BasisList["pc-3"].push_back("silicon");1709 BasisList["pc-3"].push_back("phosphorus");1710 BasisList["pc-3"].push_back("sulfur");1711 BasisList["pc-3"].push_back("chlorine");1712 BasisList["pc-4-aug"].push_back("hydrogen");1713 BasisList["pc-4-aug"].push_back("carbon");1714 BasisList["pc-4-aug"].push_back("nitrogen");1715 BasisList["pc-4-aug"].push_back("oxygen");1716 BasisList["pc-4-aug"].push_back("fluorine");1717 BasisList["pc-4-aug"].push_back("silicon");1718 BasisList["pc-4-aug"].push_back("phosphorus");1719 BasisList["pc-4-aug"].push_back("sulfur");1720 BasisList["pc-4-aug"].push_back("chlorine");1721 BasisList["pc-4"].push_back("hydrogen");1722 BasisList["pc-4"].push_back("carbon");1723 BasisList["pc-4"].push_back("nitrogen");1724 BasisList["pc-4"].push_back("oxygen");1725 BasisList["pc-4"].push_back("fluorine");1726 BasisList["pc-4"].push_back("silicon");1727 BasisList["pc-4"].push_back("phosphorus");1728 BasisList["pc-4"].push_back("sulfur");1729 BasisList["pc-4"].push_back("chlorine");1730 BasisList["STO-2G"].push_back("hydrogen");1731 BasisList["STO-2G"].push_back("helium");1732 BasisList["STO-2G"].push_back("lithium");1733 BasisList["STO-2G"].push_back("beryllium");1734 BasisList["STO-2G"].push_back("boron");1735 BasisList["STO-2G"].push_back("carbon");1736 BasisList["STO-2G"].push_back("nitrogen");1737 BasisList["STO-2G"].push_back("oxygen");1738 BasisList["STO-2G"].push_back("fluorine");1739 BasisList["STO-2G"].push_back("neon");1740 BasisList["STO-2G"].push_back("sodium");1741 BasisList["STO-2G"].push_back("magnesium");1742 BasisList["STO-2G"].push_back("aluminum");1743 BasisList["STO-2G"].push_back("silicon");1744 BasisList["STO-2G"].push_back("phosphorus");1745 BasisList["STO-2G"].push_back("sulfur");1746 BasisList["STO-2G"].push_back("chlorine");1747 BasisList["STO-2G"].push_back("argon");1748 BasisList["STO-2G"].push_back("potassium");1749 BasisList["STO-2G"].push_back("calcium");1750 BasisList["STO-3G"].push_back("hydrogen");1751 BasisList["STO-3G"].push_back("helium");1752 BasisList["STO-3G"].push_back("lithium");1753 BasisList["STO-3G"].push_back("beryllium");1754 BasisList["STO-3G"].push_back("boron");1755 BasisList["STO-3G"].push_back("carbon");1756 BasisList["STO-3G"].push_back("nitrogen");1757 BasisList["STO-3G"].push_back("oxygen");1758 BasisList["STO-3G"].push_back("fluorine");1759 BasisList["STO-3G"].push_back("neon");1760 BasisList["STO-3G"].push_back("sodium");1761 BasisList["STO-3G"].push_back("magnesium");1762 BasisList["STO-3G"].push_back("aluminum");1763 BasisList["STO-3G"].push_back("silicon");1764 BasisList["STO-3G"].push_back("phosphorus");1765 BasisList["STO-3G"].push_back("sulfur");1766 BasisList["STO-3G"].push_back("chlorine");1767 BasisList["STO-3G"].push_back("argon");1768 BasisList["STO-3G"].push_back("potassium");1769 BasisList["STO-3G"].push_back("calcium");1770 BasisList["STO-3G"].push_back("scandium");1771 BasisList["STO-3G"].push_back("titanium");1772 BasisList["STO-3G"].push_back("vanadium");1773 BasisList["STO-3G"].push_back("chromium");1774 BasisList["STO-3G"].push_back("manganese");1775 BasisList["STO-3G"].push_back("iron");1776 BasisList["STO-3G"].push_back("cobalt");1777 BasisList["STO-3G"].push_back("nickel");1778 BasisList["STO-3G"].push_back("copper");1779 BasisList["STO-3G"].push_back("zinc");1780 BasisList["STO-3G"].push_back("gallium");1781 BasisList["STO-3G"].push_back("germanium");1782 BasisList["STO-3G"].push_back("arsenic");1783 BasisList["STO-3G"].push_back("selenium");1784 BasisList["STO-3G"].push_back("bromine");1785 BasisList["STO-3G"].push_back("krypton");1786 BasisList["STO-3G*"].push_back("hydrogen");1787 BasisList["STO-3G*"].push_back("helium");1788 BasisList["STO-3G*"].push_back("lithium");1789 BasisList["STO-3G*"].push_back("beryllium");1790 BasisList["STO-3G*"].push_back("boron");1791 BasisList["STO-3G*"].push_back("carbon");1792 BasisList["STO-3G*"].push_back("nitrogen");1793 BasisList["STO-3G*"].push_back("oxygen");1794 BasisList["STO-3G*"].push_back("fluorine");1795 BasisList["STO-3G*"].push_back("neon");1796 BasisList["STO-3G*"].push_back("sodium");1797 BasisList["STO-3G*"].push_back("magnesium");1798 BasisList["STO-3G*"].push_back("aluminum");1799 BasisList["STO-3G*"].push_back("silicon");1800 BasisList["STO-3G*"].push_back("phosphorus");1801 BasisList["STO-3G*"].push_back("sulfur");1802 BasisList["STO-3G*"].push_back("chlorine");1803 BasisList["STO-3G*"].push_back("argon");1804 BasisList["STO-6G"].push_back("hydrogen");1805 BasisList["STO-6G"].push_back("helium");1806 BasisList["STO-6G"].push_back("lithium");1807 BasisList["STO-6G"].push_back("beryllium");1808 BasisList["STO-6G"].push_back("boron");1809 BasisList["STO-6G"].push_back("carbon");1810 BasisList["STO-6G"].push_back("nitrogen");1811 BasisList["STO-6G"].push_back("oxygen");1812 BasisList["STO-6G"].push_back("fluorine");1813 BasisList["STO-6G"].push_back("neon");1814 BasisList["STO-6G"].push_back("sodium");1815 BasisList["STO-6G"].push_back("magnesium");1816 BasisList["STO-6G"].push_back("aluminum");1817 BasisList["STO-6G"].push_back("silicon");1818 BasisList["STO-6G"].push_back("phosphorus");1819 BasisList["STO-6G"].push_back("sulfur");1820 BasisList["STO-6G"].push_back("chlorine");1821 BasisList["STO-6G"].push_back("argon");1822 BasisList["STO-6G"].push_back("potassium");1823 BasisList["STO-6G"].push_back("calcium");1824 BasisList["STO-6G"].push_back("scandium");1825 BasisList["STO-6G"].push_back("titanium");1826 BasisList["STO-6G"].push_back("vanadium");1827 BasisList["STO-6G"].push_back("chromium");1828 BasisList["STO-6G"].push_back("manganese");1829 BasisList["STO-6G"].push_back("iron");1830 BasisList["STO-6G"].push_back("cobalt");1831 BasisList["STO-6G"].push_back("nickel");1832 BasisList["STO-6G"].push_back("copper");1833 BasisList["STO-6G"].push_back("zinc");1834 BasisList["STO-6G"].push_back("gallium");1835 BasisList["STO-6G"].push_back("germanium");1836 BasisList["STO-6G"].push_back("arsenic");1837 BasisList["STO-6G"].push_back("selenium");1838 BasisList["STO-6G"].push_back("bromine");1839 BasisList["STO-6G"].push_back("krypton");1840 BasisList["TZ(Dunning)"].push_back("hydrogen");1841 BasisList["TZ(Dunning)"].push_back("lithium");1842 BasisList["TZ(Dunning)"].push_back("beryllium");1843 BasisList["TZ(Dunning)"].push_back("boron");1844 BasisList["TZ(Dunning)"].push_back("carbon");1845 BasisList["TZ(Dunning)"].push_back("nitrogen");1846 BasisList["TZ(Dunning)"].push_back("oxygen");1847 BasisList["TZ(Dunning)"].push_back("fluorine");1848 BasisList["TZ(Dunning)"].push_back("neon");1849 } -
src/Parser/MpqcParser_Parameters.hpp
r61d69a4 r44fce5 29 29 class MpqcParser_Parameters 30 30 { 31 // MpqcParser should be friend to access params directly for types. 31 32 friend class MpqcParser; 33 // ParserMpqcUnitTest needs to be friend to check types contained in params. 32 34 friend class ParserMpqcUnitTest; 33 friend std::ostream & operator << (std::ostream& ost, const MpqcParser_Parameters ¶ms); 34 friend std::istream & operator >> (std::istream& ist, MpqcParser_Parameters ¶ms); 35 35 36 public: 37 /** Constructor of MpqcParser_Parameters. 38 * 39 */ 36 40 MpqcParser_Parameters(); 41 42 /** Destructor of MpqcParser_Parameters. 43 * 44 */ 37 45 ~MpqcParser_Parameters(); 38 46 39 enum Theory { CLHF, CLKS, MBPT2, MBPT2_R12, unknownTheory }; 40 enum IntegrationMethod { IntegralCints, unknownIntegration }; 41 47 /** Enumeration of all known theories. 48 * 49 */ 50 enum Theory { 51 CLHF, //!< Closed Shell Hartree-Fock equations 52 CLKS, //!< Closed Shell Kohn-Sham equations 53 MBPT2, //!< Moeller Plesset Perturbation Theory second order 54 MBPT2_R12, //!< Moeller Plesset Perturbation Theory second order with R12 integral 55 unknownTheory //!< designates an unknown theory 56 }; 57 58 /** Enumeration of all known integration methods 59 * 60 */ 61 enum IntegrationMethod { 62 IntegralCints, //!< Integration method Cints in MBPT2 R12? 63 unknownIntegration //!< designates unknown integration method 64 }; 65 66 /** Enumeration of all known Parameters to allow placing them in vectors, maps. 67 * 68 */ 42 69 enum Parameters { 43 HessianParam,44 savestateParam, 45 do_gradientParam, 46 maxiterParam, 47 memoryParam, 48 stdapproxParam, 49 nfzcParam, 50 basisParam, 51 aux_basisParam, 52 integrationParam, 53 theoryParam, 54 unknownParam}; 70 hessianParam, //!< HessianParam, whether hessian should be calculated or not 71 savestateParam, //!< savestateParam, whether intermediate/final states (wave function) should be stored 72 do_gradientParam,//!< do_gradientParam, whether a gradient should be calculated 73 maxiterParam, //!< maxiterParam, number of maximum iterations for CG 74 memoryParam, //!< memoryParam, maximum amount of memory to use 75 stdapproxParam, //!< stdapproxParam, standard approximation in MBPT2 R12 76 nfzcParam, //!< nfzcParam, nfzc parameter in MBPT2 R12 77 basisParam, //!< basisParam, basis set to use 78 aux_basisParam, //!< aux_basisParam, auxiliary baseis set to use in MBPT2 R12 79 integrationParam,//!< integrationParam, integration method to use in MBPT2 R12 80 theoryParam, //!< theoryParam, level of theory to use 81 unknownParam}; //!< unknownParam, designates an unknown parameter 55 82 56 83 bool checkWorldElementsAgainstCurrentBasis() const; 57 void setHessian(bool _hessian); 84 85 /** Sets the desired level of solving theory to use. 86 * 87 * \param _theory shorthand of the theory 88 */ 58 89 void setTheory(enum Theory _theory); 90 91 /** Sets the desired level of solving integration to use. 92 * 93 * \param _integration shorthand of the integration 94 */ 95 void setIntegration(enum IntegrationMethod _integration); 96 97 /** Getter for integration method in params. 98 * 99 * @return enumeration index of IntegrationMethod. 100 */ 59 101 enum IntegrationMethod getIntegration(); 102 103 /** Getter for current Theory in params. 104 * 105 * @return enumeration index of Theory 106 */ 60 107 enum Theory getTheory(); 61 108 109 /** Getter for a parameter in params as a string. 110 * 111 * @param _param enumeration index of desired Parameter 112 * @return string value 113 */ 62 114 std::string getString(enum Parameters _param); 115 116 /** Getter for integer value of desired Parameter in params. 117 * 118 * Only if type in params matches int! 119 * 120 * @param _param enumeration index in Parameter 121 * @return integer value of parameter 122 */ 63 123 int getInt(enum Parameters _param); 124 125 /** Getter for double value of desired Parameter in params. 126 * 127 * Only if type in params matches double! 128 * 129 * @param _param enumeration index in Parameter 130 * @return double value of parameter 131 */ 64 132 double getDouble(enum Parameters _param); 133 134 /** Getter for bool value of desired Parameter in params. 135 * 136 * Only if type in params matches bool! 137 * 138 * @param _param enumeration index in Parameter 139 * @return bool value of parameter 140 */ 65 141 bool getBool(enum Parameters _param); 66 142 143 /** Setter for a desired value of its type is known. 144 * 145 * We check whether given type matches present type in params. 146 * 147 * @param _param enumeration index of Parameter 148 * @param _desired desired value to set to 149 * @return true - type match, value set, false - type mismatch 150 */ 67 151 template <class T> bool setter(enum Parameters _param, T _desired) { 68 152 if (typeid(T) == params[_param].type()) { … … 73 157 } 74 158 159 /** Sets a desired value in the params from a string. 160 * 161 * This is due to strict typing of C++ very ugly and boost::any does not make 162 * it any better because it offers to functions to use values directly from 163 * stringstream. Probably, because value is unknown to is as well and hence 164 * the author could not implement it beautifully, so he dropped it altogether. 165 * Grrr .... 166 * 167 * @param _param param to set 168 * @param _desired stringstream containing value as next argument 169 * @return true - type ok, false - unknown type in params. 170 */ 171 bool setter(enum Parameters _param, std::stringstream& _desired); 172 173 /** Grants access to ParamLookup. 174 * 175 * Does not check for unknown parameter. 176 * 177 * @param _name name of parameter 178 * @return enumeration index of Parameters 179 */ 180 enum Parameters getParam(std::string _name); 181 182 /** Checker whether parameter with name is known. 183 * 184 * @param _name 185 * @return true - parameter known, false - parameter unknown 186 */ 187 bool haveParam(std::string _name) const; 75 188 76 189 private: 190 /** Initializes BasisList. 191 * 192 */ 77 193 void initBasis(); 194 195 /** Initializes params. 196 * Sets the type and the associated enumeration index. 197 */ 78 198 void initParameters(); 79 199 200 /** Internal function used by initParameters() to add parameters to params. 201 * 202 * @param _enum enumeration index to set 203 * @param _p (default) value to set with certain type 204 */ 80 205 template <class T> void appendParameter(enum Parameters _enum, T _p) { 81 206 boost::any _p_value = _p; … … 83 208 } 84 209 85 // contains basis and all elements the basis knows about210 // all internal typedefs for lists below 86 211 typedef std::map<std::string, std::list<std::string> > BasisMapType; 87 212 typedef std::map<enum Theory, std::string> TheoryNamesType; 213 typedef std::map<std::string, enum Theory> TheoryLookupType; 88 214 typedef std::map<enum IntegrationMethod, std::string> IntegrationNamesType; 215 typedef std::map<std::string, enum IntegrationMethod> IntegrationLookupType; 89 216 typedef std::map<enum Parameters, std::string> ParamNamesType; 90 217 typedef std::map<std::string, enum Parameters> ParamLookupType; 91 218 typedef std::map<enum Parameters, boost::any> parameterlist; 92 219 93 // is mutable for boost::any_cast not caring about const.220 //!> boost::any container for all the parameters 94 221 parameterlist params; 95 222 223 // maps from names to enumerations 224 225 //!> contains basis and all elements the basis knows about 96 226 BasisMapType BasisList; 227 //!> contains the name of a theory as string 97 228 TheoryNamesType TheoryNames; 229 //!> contains a lookup from theory name to enumeration index 230 TheoryLookupType TheoryLookup; 231 //!> contains the name of an integration method as string 98 232 IntegrationNamesType IntegrationNames; 233 //!> contains a lookup from integration method name to enumeration index 234 IntegrationLookupType IntegrationLookup; 235 //!> contains the name of a parameter 99 236 ParamNamesType ParamNames; 237 //!> contains a lookup from parameter name to enumeration index 238 ParamLookupType ParamLookup; 100 239 }; 101 240 241 /** Output operator for the contents of MpqcParser_Parameters::params. 242 * 243 * @param ost output stream 244 * @param params reference to MpqcParser_Parameters containing params. 245 * @return reference to output stream for concatenation 246 */ 102 247 std::ostream & operator << (std::ostream& ost, const MpqcParser_Parameters ¶ms); 248 249 /** Input operator for a list of parameters to place into \a params. 250 * 251 * @param ist input stream 252 * @param params parameters to parse into 253 * @return input stream for concatenation 254 */ 103 255 std::istream & operator >> (std::istream& ist, MpqcParser_Parameters ¶ms); 104 256 -
src/Parser/unittests/ParserMpqcUnitTest.cpp
r61d69a4 r44fce5 177 177 void ParserMpqcUnitTest::ParameterTypeTest() { 178 178 // check types in boost::any map 179 CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters:: HessianParam].type() == typeid(bool));180 CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters:: HessianParam].type() != typeid(int));179 CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::hessianParam].type() == typeid(bool)); 180 CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::hessianParam].type() != typeid(int)); 181 181 CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::savestateParam].type() == typeid(bool)); 182 182 CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::do_gradientParam].type() == typeid(bool)); … … 193 193 void ParserMpqcUnitTest::ParameterDefaultTest() { 194 194 // check default values 195 CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters:: HessianParam) == "no");196 CPPUNIT_ASSERT(!mpqc->params.getBool(MpqcParser_Parameters:: HessianParam));195 CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::hessianParam) == "no"); 196 CPPUNIT_ASSERT(!mpqc->params.getBool(MpqcParser_Parameters::hessianParam)); 197 197 CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::savestateParam) == "no"); 198 198 CPPUNIT_ASSERT(!mpqc->params.getBool(MpqcParser_Parameters::savestateParam)); … … 217 217 //CPPUNIT_ASSERT_THROW(mpqc->params.getInt(MpqcParser_Parameters::theoryParam), boost::bad_any_cast); 218 218 219 } 220 221 void ParserMpqcUnitTest::ParameterSetterTest() { 222 // test a string 223 { 224 std::stringstream setvalue("theory = CLHF"); 225 setvalue >> mpqc->params; 226 // std::cout << "integration method is " 227 // << mpqc->params.getString(MpqcParser_Parameters::theoryParam) << std::endl; 228 CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::theoryParam) == "CLHF"); 229 } 230 // test a bool 231 { 232 std::stringstream setvalue("Hessian = yes"); 233 setvalue >> mpqc->params; 234 // std::cout << "Hessian is " 235 // << mpqc->params.getString(MpqcParser_Parameters::hessianParam) << std::endl; 236 CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::hessianParam) == "yes"); 237 } 238 // test int 239 { 240 std::stringstream setvalue("maxiter = 500"); 241 setvalue >> mpqc->params; 242 // std::cout << "maxiter is " 243 // << mpqc->params.getString(MpqcParser_Parameters::maxiterParam) << std::endl; 244 CPPUNIT_ASSERT(mpqc->params.getInt(MpqcParser_Parameters::maxiterParam) == 500); 245 } 246 // test whether unknown key fails 247 std::cout << "The following CRITICAL warning is desired and does not indicate a failure of the test." << std::endl; 248 { 249 std::stringstream setvalue("hessian = no"); 250 setvalue >> mpqc->params; 251 // std::cout << "Hessian is still " 252 // << mpqc->params.getString(MpqcParser_Parameters::hessianParam) << std::endl; 253 CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::hessianParam) == "yes"); 254 } 219 255 } 220 256 -
src/Parser/unittests/ParserMpqcUnitTest.hpp
r61d69a4 r44fce5 23 23 CPPUNIT_TEST ( ParameterTypeTest ); 24 24 CPPUNIT_TEST ( ParameterDefaultTest ); 25 CPPUNIT_TEST ( ParameterSetterTest ); 25 26 CPPUNIT_TEST ( readMpqcTest ); 26 27 CPPUNIT_TEST ( writeMpqcTest ); … … 33 34 void ParameterTypeTest(); 34 35 void ParameterDefaultTest(); 36 void ParameterSetterTest(); 35 37 void readMpqcTest(); 36 38 void writeMpqcTest();
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