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  • src/Parser/MpqcParser.cpp

    r3bdb6d ree50c1  
    2929#include "atom.hpp"
    3030#include "config.hpp"
    31 #include "Element/element.hpp"
     31#include "element.hpp"
    3232#include "molecule.hpp"
    3333#include "CodePatterns/Log.hpp"
    … …  
    3535#include "CodePatterns/Verbose.hpp"
    3636#include "LinearAlgebra/Vector.hpp"
    37 #include "Element/periodentafel.hpp"
     37#include "periodentafel.hpp"
    3838#include "World.hpp"
    3939
     40// declare specialized static variables
     41const std::string FormatParserTrait<mpqc>::name = "mpqc";
     42const std::string FormatParserTrait<mpqc>::suffix = "in";
     43const ParserTypes FormatParserTrait<mpqc>::type = mpqc;
     44
     45// a converter we often need
     46ConvertTo<bool> FormatParser<mpqc>::Converter;
    4047
    4148/** Constructor of MpqcParser.
    4249 *
    4350 */
    44 MpqcParser::MpqcParser()
    45 {
    46   parameters = new MpqcParser_Parameters();
    47 }
     51FormatParser< mpqc >::FormatParser() :
     52  FormatParser_common(new MpqcParser_Parameters())
     53{}
    4854
    4955/** Destructor of MpqcParser.
    5056 *
    5157 */
    52 MpqcParser::~MpqcParser()
    53 {
    54   delete parameters;
    55 }
     58FormatParser< mpqc >::~FormatParser()
     59{}
    5660
    5761/** Load an MPQC config file into the World.
    5862 * \param *file input stream
    5963 */
    60 void MpqcParser::load(istream *file)
     64void FormatParser< mpqc >::load(istream *file)
    6165{
    6266  bool MpqcSection = false;
    … …  
    96100        tokenizer::iterator tok_iter = tokens.begin();
    97101        ASSERT(tok_iter != tokens.end(),
    98             "MpqcParser::load() - missing token for MoleculeSection in line "+linestring+"!");
     102            "FormatParser< mpqc >::load() - missing token for MoleculeSection in line "+linestring+"!");
    99103        std::stringstream whitespacefilter(*tok_iter++);
    100104        std::string element;
    101105        whitespacefilter >> ws >> element;
    102106        ASSERT(tok_iter != tokens.end(),
    103             "MpqcParser::load() - missing token for MoleculeSection in line "+linestring+"!");
     107            "FormatParser< mpqc >::load() - missing token for MoleculeSection in line "+linestring+"!");
    104108        std::string vector = *tok_iter;
    105109        tokenizer vectorcomponents(vector, whitesep);
    … …  
    125129        ++tok_iter;
    126130        ASSERT(tok_iter != tokens.end(),
    127             "MpqcParser::load() - missing token in brackets<> for mole< in line "+linestring+"!");
     131            "FormatParser< mpqc >::load() - missing token in brackets<> for mole< in line "+linestring+"!");
    128132        std::string value(*tok_iter);
    129133        std::stringstream linestream("theory = "+value);
    … …  
    134138        ++tok_iter;
    135139        ASSERT(tok_iter != tokens.end(),
    136             "MpqcParser::load() - missing token in brackets<> for integrals< in line "+linestring+"!");
     140            "FormatParser< mpqc >::load() - missing token in brackets<> for integrals< in line "+linestring+"!");
    137141        std::string value(*tok_iter);
    138142        std::stringstream linestream("integration = "+value);
    … …  
    143147        tokenizer::iterator tok_iter = tokens.begin();
    144148        ASSERT(tok_iter != tokens.end(),
    145             "MpqcParser::load() - missing token before '=' for MpqcSection in line "+linestring+"!");
     149            "FormatParser< mpqc >::load() - missing token before '=' for MpqcSection in line "+linestring+"!");
    146150        std::stringstream whitespacefilter(*tok_iter);
    147151        std::string key;
    148152        whitespacefilter >> ws >> key;
    149         if (getParams().haveParam(key)) {
     153        if (getParams().haveParameter(key)) {
    150154          std::stringstream linestream(linestring);
    151155          linestream >> getParams();
    … …  
    159163      tokenizer::iterator tok_iter = tokens.begin();
    160164      ASSERT(tok_iter != tokens.end(),
    161           "MpqcParser::load() - missing token for BasisSection in line "+linestring+"!");
     165          "FormatParser< mpqc >::load() - missing token for BasisSection in line "+linestring+"!");
    162166      std::string key(*tok_iter++);
    163167      ASSERT(tok_iter != tokens.end(),
    164           "MpqcParser::load() - missing value for BasisSection after key "+key+" in line "+linestring+"!");
     168          "FormatParser< mpqc >::load() - missing value for BasisSection after key "+key+" in line "+linestring+"!");
    165169      std::string value(*tok_iter);
    166170      tok_iter++;
    167171      // TODO: use exception instead of ASSERT
    168172      ASSERT(tok_iter == tokens.end(),
    169           "MpqcParser::load() - more than (key = value) on line "+linestring+".");
     173          "FormatParser< mpqc >::load() - more than (key = value) on line "+linestring+".");
    170174      if (key == "name") {
    171175        std::stringstream linestream("basis = "+value);
    … …  
    177181      tokenizer::iterator tok_iter = tokens.begin();
    178182      ASSERT(tok_iter != tokens.end(),
    179           "MpqcParser::load() - missing token for AuxBasisSection in line "+linestring+"!");
     183          "FormatParser< mpqc >::load() - missing token for AuxBasisSection in line "+linestring+"!");
    180184      std::string key(*tok_iter++);
    181185      ASSERT(tok_iter != tokens.end(),
    182           "MpqcParser::load() - missing value for BasisSection after key "+key+" in line "+linestring+"!");
     186          "FormatParser< mpqc >::load() - missing value for BasisSection after key "+key+" in line "+linestring+"!");
    183187      std::string value(*tok_iter);
    184188      tok_iter++;
    185189      // TODO: use exception instead of ASSERT
    186190      ASSERT(tok_iter == tokens.end(),
    187           "MpqcParser::load() - more than (key = value) on line "+linestring+".");
     191          "FormatParser< mpqc >::load() - more than (key = value) on line "+linestring+".");
    188192      if (key == "name") {
    189193        std::stringstream linestream("aux_basis = "+value);
    … …  
    216220 * \param atoms atoms to store
    217221 */
    218 void MpqcParser::save(ostream *file, const std::vector<atom *> &atoms)
     222void FormatParser< mpqc >::save(ostream *file, const std::vector<atom *> &atoms)
    219223{
    220224  Vector center;
    … …  
    232236    *file << "% Created by MoleCuilder" << endl;
    233237    *file << "mpqc: (" << endl;
    234     *file << "\tsavestate = " << getParams().getString(MpqcParser_Parameters::savestateParam) << endl;
    235     *file << "\tdo_gradient = " << getParams().getString(MpqcParser_Parameters::do_gradientParam) << endl;
    236     if (getParams().getBool(MpqcParser_Parameters::hessianParam)) {
     238    *file << "\tsavestate = " << getParams().getParameter(MpqcParser_Parameters::savestateParam) << endl;
     239    *file << "\tdo_gradient = " << getParams().getParameter(MpqcParser_Parameters::do_gradientParam) << endl;
     240    if (Converter(getParams().getParameter(MpqcParser_Parameters::hessianParam))) {
    237241      *file << "\tfreq<MolecularFrequencies>: (" << endl;
    238242      *file << "\t\tmolecule=$:molecule" << endl;
    239243      *file << "\t)" << endl;
    240244    }
    241     switch (getParams().getTheory()) {
    242       case MpqcParser_Parameters::CLHF:
    243         *file << "\tmole<" << getParams().getString(MpqcParser_Parameters::theoryParam) << ">: (" << endl;
    244         *file << "\t\tmolecule = $:molecule" << endl;
    245         *file << "\t\tbasis = $:basis" << endl;
    246         *file << "\t\tmaxiter = " << toString(getParams().getInt(MpqcParser_Parameters::maxiterParam))<< endl;
    247         *file << "\t\tmemory = " << toString(getParams().getInt(MpqcParser_Parameters::memoryParam)) << endl;
    248         *file << "\t)" << endl;
    249         break;
    250       case MpqcParser_Parameters::CLKS:
    251         *file << "\tmole<" << getParams().getString(MpqcParser_Parameters::theoryParam) << ">: (" << endl;
    252         *file << "\t\tfunctional<StdDenFunctional>:(name=B3LYP)" << endl;
    253         *file << "\t\tmolecule = $:molecule" << endl;
    254         *file << "\t\tbasis = $:basis" << endl;
    255         *file << "\t\tmaxiter = " << toString(getParams().getInt(MpqcParser_Parameters::maxiterParam))<< endl;
    256         *file << "\t\tmemory = " << toString(getParams().getInt(MpqcParser_Parameters::memoryParam)) << endl;
    257         *file << "\t)" << endl;
    258         break;
    259       case MpqcParser_Parameters::MBPT2:
    260         *file << "\tmole<" << getParams().getString(MpqcParser_Parameters::theoryParam) << ">: (" << endl;
    261         *file << "\t\tbasis = $:basis" << endl;
    262         *file << "\t\tmolecule = $:molecule" << endl;
    263         *file << "\t\tmemory = " << toString(getParams().getInt(MpqcParser_Parameters::memoryParam)) << endl;
    264         *file << "\t\treference<CLHF>: (" << endl;
    265         *file << "\t\t\tmaxiter = " << toString(getParams().getInt(MpqcParser_Parameters::maxiterParam))<< endl;
    266         *file << "\t\t\tbasis = $:basis" << endl;
    267         *file << "\t\t\tmolecule = $:molecule" << endl;
    268         *file << "\t\t\tmemory = " << toString(getParams().getInt(MpqcParser_Parameters::memoryParam)) << endl;
    269         *file << "\t\t)" << endl;
    270         *file << "\t)" << endl;
    271         break;
    272       case MpqcParser_Parameters::MBPT2_R12:
    273         *file << "\tmole<" << getParams().getString(MpqcParser_Parameters::theoryParam) << ">: (" << endl;
    274         *file << "\t\tmolecule = $:molecule" << endl;
    275         *file << "\t\tbasis = $:basis" << endl;
    276         *file << "\t\taux_basis = $:abasis" << endl;
    277         *file << "\t\tstdapprox = \"" << getParams().getString(MpqcParser_Parameters::stdapproxParam) << "\"" << endl;
    278         *file << "\t\tnfzc = " << toString(getParams().getInt(MpqcParser_Parameters::nfzcParam)) << endl;
    279         *file << "\t\tmemory = " << toString(getParams().getInt(MpqcParser_Parameters::memoryParam)) << endl;
    280         *file << "\t\tintegrals<IntegralCints>:()" << endl;
    281         *file << "\t\treference<CLHF>: (" << endl;
    282         *file << "\t\t\tmolecule = $:molecule" << endl;
    283         *file << "\t\t\tbasis = $:basis" << endl;
    284         *file << "\t\t\tmaxiter = " << toString(getParams().getInt(MpqcParser_Parameters::maxiterParam)) << endl;
    285         *file << "\t\t\tmemory = " << toString(getParams().getInt(MpqcParser_Parameters::memoryParam)) << endl;
    286         *file << "\t\t\tintegrals<" << getParams().getString(MpqcParser_Parameters::integrationParam) << ">:()" << endl;
    287         *file << "\t\t)" << endl;
    288         *file << "\t)" << endl;
    289         break;
    290       default:
    291         DoeLog(0) && (eLog() << Verbose(0)
    292             << "Unknown level of theory requested for MPQC output file." << std::endl);
    293         break;
     245    const std::string theory = getParams().getParameter(MpqcParser_Parameters::theoryParam);
     246    if (theory == getParams().getTheoryName(MpqcParser_Parameters::CLHF)) {
     247      *file << "\tmole<" << getParams().getParameter(MpqcParser_Parameters::theoryParam) << ">: (" << endl;
     248      *file << "\t\tmolecule = $:molecule" << endl;
     249      *file << "\t\t" << getParams().getParameterName(MpqcParser_Parameters::basisParam) << " = $:basis" << endl;
     250      *file << "\t\t" << getParams().getParameterName(MpqcParser_Parameters::maxiterParam)
     251          << " = " << getParams().getParameter(MpqcParser_Parameters::maxiterParam)<< endl;
     252      *file << "\t\t" << getParams().getParameterName(MpqcParser_Parameters::memoryParam)
     253          << " = " << getParams().getParameter(MpqcParser_Parameters::memoryParam) << endl;
     254      *file << "\t)" << endl;
     255    } else if (theory == getParams().getTheoryName(MpqcParser_Parameters::CLKS)) {
     256      *file << "\tmole<" << getParams().getParameter(MpqcParser_Parameters::theoryParam) << ">: (" << endl;
     257      *file << "\t\tfunctional<StdDenFunctional>:(name=B3LYP)" << endl;
     258      *file << "\t\tmolecule = $:molecule" << endl;
     259      *file << "\t\t" << getParams().getParameterName(MpqcParser_Parameters::basisParam) << " = $:basis" << endl;
     260      *file << "\t\t" << getParams().getParameterName(MpqcParser_Parameters::maxiterParam)
     261          << " = " << getParams().getParameter(MpqcParser_Parameters::maxiterParam)<< endl;
     262      *file << "\t\t" << getParams().getParameterName(MpqcParser_Parameters::memoryParam)
     263          << " = " << getParams().getParameter(MpqcParser_Parameters::memoryParam) << endl;
     264      *file << "\t)" << endl;
     265    } else if (theory == getParams().getTheoryName(MpqcParser_Parameters::MBPT2)) {
     266      *file << "\tmole<" << getParams().getParameter(MpqcParser_Parameters::theoryParam) << ">: (" << endl;
     267      *file << "\t\t" << getParams().getParameterName(MpqcParser_Parameters::basisParam) << " = $:basis" << endl;
     268      *file << "\t\tmolecule = $:molecule" << endl;
     269      *file << "\t\t" << getParams().getParameterName(MpqcParser_Parameters::memoryParam)
     270          << " = " << getParams().getParameter(MpqcParser_Parameters::memoryParam) << endl;
     271      *file << "\t\treference<CLHF>: (" << endl;
     272      *file << "\t\t\t" << getParams().getParameterName(MpqcParser_Parameters::maxiterParam)
     273          << " = " << getParams().getParameter(MpqcParser_Parameters::maxiterParam)<< endl;
     274      *file << "\t\t\t" << getParams().getParameterName(MpqcParser_Parameters::basisParam) << " = $:basis" << endl;
     275      *file << "\t\t\tmolecule = $:molecule" << endl;
     276      *file << "\t\t\t" << getParams().getParameterName(MpqcParser_Parameters::memoryParam)
     277          << " = " << getParams().getParameter(MpqcParser_Parameters::memoryParam) << endl;
     278      *file << "\t\t)" << endl;
     279      *file << "\t)" << endl;
     280    } else if (theory == getParams().getTheoryName(MpqcParser_Parameters::MBPT2_R12)) {
     281      *file << "\tmole<" << getParams().getParameter(MpqcParser_Parameters::theoryParam) << ">: (" << endl;
     282      *file << "\t\tmolecule = $:molecule" << endl;
     283      *file << "\t\t" << getParams().getParameterName(MpqcParser_Parameters::basisParam) << " = $:basis" << endl;
     284      *file << "\t\t" << getParams().getParameterName(MpqcParser_Parameters::aux_basisParam) << " = $:abasis" << endl;
     285      *file << "\t\t" << getParams().getParameterName(MpqcParser_Parameters::stdapproxParam)
     286          << " = \"" << getParams().getParameter(MpqcParser_Parameters::stdapproxParam) << "\"" << endl;
     287      *file << "\t\t" << getParams().getParameterName(MpqcParser_Parameters::nfzcParam)
     288          << " = " << getParams().getParameter(MpqcParser_Parameters::nfzcParam) << endl;
     289      *file << "\t\t" << getParams().getParameterName(MpqcParser_Parameters::memoryParam)
     290          << " = " << getParams().getParameter(MpqcParser_Parameters::memoryParam) << endl;
     291      *file << "\t\tintegrals<IntegralCints>:()" << endl;
     292      *file << "\t\treference<CLHF>: (" << endl;
     293      *file << "\t\t\tmolecule = $:molecule" << endl;
     294      *file << "\t\t\t" << getParams().getParameterName(MpqcParser_Parameters::basisParam) << " = $:basis" << endl;
     295      *file << "\t\t\tmaxiter = " << getParams().getParameter(MpqcParser_Parameters::maxiterParam) << endl;
     296      *file << "\t\t\tmemory = " << getParams().getParameter(MpqcParser_Parameters::memoryParam) << endl;
     297      *file << "\t\t\tintegrals<" << getParams().getParameter(MpqcParser_Parameters::integrationParam) << ">:()" << endl;
     298      *file << "\t\t)" << endl;
     299      *file << "\t)" << endl;
     300    } else {
     301      DoeLog(0) && (eLog() << Verbose(0)
     302          << "Unknown level of theory requested for MPQC output file." << std::endl);
    294303    }
    295304    *file << ")" << endl;
    … …  
    304313    *file << ")" << endl;
    305314    *file << "basis<GaussianBasisSet>: (" << endl;
    306     *file << "\tname = \"" << getParams().getString(MpqcParser_Parameters::basisParam) << "\"" << endl;
     315    *file << "\tname = \"" << getParams().getParameter(MpqcParser_Parameters::basisParam) << "\"" << endl;
    307316    *file << "\tmolecule = $:molecule" << endl;
    308317    *file << ")" << endl;
    309     if (getParams().getTheory() == MpqcParser_Parameters::MBPT2_R12) {
     318    if (theory == getParams().getTheoryName(MpqcParser_Parameters::MBPT2_R12)) {
    310319      *file << "% auxiliary basis set specification" << endl;
    311320      *file << "\tabasis<GaussianBasisSet>: (" << endl;
    312       *file << "\tname = \"" << getParams().getString(MpqcParser_Parameters::aux_basisParam) << "\"" << endl;
     321      *file << "\tname = \"" << getParams().getParameter(MpqcParser_Parameters::aux_basisParam) << "\"" << endl;
    313322      *file << "\tmolecule = $:molecule" << endl;
    314323      *file << ")" << endl;
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