TurboMoleParser Class Reference

#include <turbomoleparser.h>

Public Member Functions
	TurboMoleParser ()
bool	load (string fileName)
const vector < GaussianContractedOrbital > &	contractedBasisFunctions () const
HF::AtomType	atomType () const
double	normalizationFactor (double exp, urowvec pows)
int	factorial (int n)

Detailed Description

Definition at line 14 of file turbomoleparser.h.

Constructor & Destructor Documentation

TurboMoleParser::TurboMoleParser

(

)

Definition at line 11 of file turbomoleparser.cpp.

{
}

Member Function Documentation

HF::AtomType TurboMoleParser::atomType

(

)

const

Definition at line 151 of file turbomoleparser.cpp.

{
    return m_atomType;
}

const vector< GaussianContractedOrbital > & TurboMoleParser::contractedBasisFunctions

(

)

const

Definition at line 82 of file turbomoleparser.cpp.

{
    return m_contractedBasisFunctions;
}

int TurboMoleParser::factorial

(

int

n)

Definition at line 165 of file turbomoleparser.cpp.

{
    double value = 1;
    double i = 1;

    while(i < n){
        i += 1;
        value *= i;
    }
    return value;
}

bool TurboMoleParser::load

(

string

fileName)

Definition at line 15 of file turbomoleparser.cpp.

{
    setlocale(LC_ALL, "C");
    m_contractedBasisFunctions.clear();
    ifstream dataFile(fileName);
    if(!dataFile.is_open()) {
        return false;
    }
    string line;

    vector<int> nValenceOrbitals;
    string atomTypeAbbreviation;
    while (getline(dataFile, line))
    {
        bool ignoredLine = false;
        ignoredLine |= regex_match(line, regex("#.*"));
        ignoredLine |= regex_match(line, regex("$basis.*"));
        ignoredLine |= regex_match(line, regex("$end.*"));
        ignoredLine |= regex_match(line, regex("\\*.*"));
        if(ignoredLine) {
            continue;
        }
        smatch what;
        regex basisRegex("^\\s*([a-zA-Z]+)");
        while(regex_search(line, what, basisRegex)) { // n 4-31G
            atomTypeAbbreviation = string(what[1]);
            m_atomType = HF::abbreviationToAtomType(atomTypeAbbreviation);
            break;
        }
        regex orbitalRegex("\\s*([0-9])\\s*([spdf])\\s*");
        if(regex_search(line, what, orbitalRegex)) { // 4 s
            mergePrimitivesIntoContracted();
            if(what[2] == "s") {
                m_currentOrbitalType = HF::sOrbitalType;
            } else if(what[2] == "p") {
                m_currentOrbitalType = HF::pOrbitalType;
            } else if(what[2] == "d") {
                m_currentOrbitalType = HF::dOrbitalType;
            } else if(what[2] == "f") {
                m_currentOrbitalType = HF::fOrbitalType;
            } else {
                cerr << "Unknown orbital type " << string(what[1]) << endl;
                return false;
            }
        }
        regex exponentWeightRegex("\\s*(-?[0-9]+\\.?[0-9]+)\\s*(-?[0-9]+\\.?[0-9]+)\\s*"); // 2.1 4.9
        if(regex_search(line, what, exponentWeightRegex)) {
            double exponent = stod(string(what[1]));
            double weight = stod(string(what[2]));

            GaussianPrimitiveOrbital primitive;
            primitive.setWeight(weight);
            primitive.setExponent(exponent);
            m_collectedPrimitiveBasisFunctions.push_back(primitive);
        }
    }
    mergePrimitivesIntoContracted();
    //    for(GaussianContractedOrbital orbital : m_contractedBasisFunctions) {
    //        cout << "Contracted:" << endl;
    //        for(GaussianPrimitiveOrbital primitive : orbital.primitiveBasisFunctions()) {
    //            cout << primitive.weight() << " * " << primitive.exponent() << endl;
    //        }
    //    }
    //    cout << "Done!" << endl;
    return true;
}

double TurboMoleParser::normalizationFactor	(	double	exp,
		urowvec	pows
	)

Definition at line 157 of file turbomoleparser.cpp.

{
    int i = pows.at(0);
    int j = pows.at(1);
    int k = pows.at(2);
    return pow((2*exp/M_PI),0.75)*sqrt(pow(8*exp,i+j+k)*factorial(i)*factorial(j)*factorial(k)/(factorial(2*i)*factorial(2*j)*factorial(2*k)));
}

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The documentation for this class was generated from the following files:

• /home/svenni/Dropbox/projects/programming/hartree-fock/hartree-fock/src/parsers/turbomoleparser.h
• /home/svenni/Dropbox/projects/programming/hartree-fock/hartree-fock/src/parsers/turbomoleparser.cpp