void MopacAux::processLine()
{
// First truncate the line, remove trailing white space and check
QString line = m_in.readLine();
QString key = line;
key = key.trimmed();
// QStringList list = tmp.split("=", QString::SkipEmptyParts);
// Big switch statement checking for various things we are interested in
if (key.contains("ATOM_EL")) {
QString tmp = key.mid(key.indexOf('[')+1, 4);
qDebug() << "Number of atoms =" << tmp.toInt();
}
else if (key.contains("AO_ATOMINDEX")) {
QString tmp = key.mid(key.indexOf('[')+1, 4);
qDebug() << "Number of atomic orbitals =" << tmp.toInt();
m_atomIndex = readArrayI(tmp.toInt());
for (unsigned int i = 0; i < m_atomIndex.size(); ++i) {
--m_atomIndex[i];
}
}
else if (key.contains("ATOM_SYMTYPE")) {
QString tmp = key.mid(key.indexOf('[')+1, 4);
qDebug() << "Number of atomic orbital types =" << tmp.toInt();
m_atomSym = readArraySym(tmp.toInt());
}
else if (key.contains("AO_ZETA")) {
QString tmp = key.mid(key.indexOf('[')+1, 4);
qDebug() << "Number of zeta values =" << tmp.toInt();
m_zeta = readArrayD(tmp.toInt());
}
else if (key.contains("ATOM_PQN")) {
QString tmp = key.mid(key.indexOf('[')+1, 4);
qDebug() << "Number of PQN values =" << tmp.toInt();
m_pqn = readArrayI(tmp.toInt());
}
else if (key.contains("NUM_ELECTRONS")) {
QString tmp = key.split('=').at(1);
qDebug() << "Number of electrons =" << tmp.toInt();
m_electrons = tmp.toInt();
}
else if (key.contains("ATOM_X_OPT:ANGSTROMS")) {
QString tmp = key.mid(key.indexOf('[')+1, 4);
qDebug() << "Number of atomic coordinates =" << tmp.toInt();
m_atomPos = readArrayVec(tmp.toInt());
}
else if (key.contains("OVERLAP_MATRIX")) {
QString tmp = key.mid(key.indexOf('[')+1, 6);
qDebug() << "Size of lower half triangle of overlap matrix =" << tmp.toInt();
readOverlapMatrix(tmp.toInt());
}
else if (key.contains("EIGENVECTORS")) {
// For large molecules the Eigenvectors counter overflows to [*****]
// So just use the square of the m_atomIndex array
// QString tmp = key.mid(key.indexOf('[')+1, 6);
qDebug() << "Size of eigen vectors matrix ="
<< m_atomIndex.size() * m_atomIndex.size();
readEigenVectors(m_atomIndex.size() * m_atomIndex.size());
}
else if (key.contains("TOTAL_DENSITY_MATRIX")) {
QString tmp = key.mid(key.indexOf('[')+1, 6);
qDebug() << "Size of lower half triangle of density matrix =" << tmp.toInt();
readDensityMatrix(tmp.toInt());
}
}
void GaussianFchk::processLine()
{
// First truncate the line, remove trailing white space and check
QString line = m_in->readLine();
if (line.isEmpty())
return;
QString key = line;
key.resize(42);
key = key.trimmed();
QString tmp = line.mid(43, 37);
QStringList list = tmp.split(' ', QString::SkipEmptyParts);
// Big switch statement checking for various things we are interested in
if (key == "Number of atoms")
qDebug() << "Number of atoms =" << list.at(1).toInt();
else if (key == "Number of electrons")
m_electrons = list.at(1).toInt();
else if (key == "Number of basis functions") {
m_numBasisFunctions = list.at(1).toInt();
qDebug() << "Number of basis functions =" << m_numBasisFunctions;
}
else if (key == "Atomic numbers") {
m_aNums = readArrayI(list.at(2).toInt());
if (static_cast<int>(m_aNums.size()) != list.at(2).toInt())
qDebug() << "Reading atomic numbers failed.";
else
qDebug() << "Reading atomic numbers succeeded.";
}
// Now we get to the meat of it - coordinates of the atoms
else if (key == "Current cartesian coordinates")
m_aPos = readArrayD(list.at(2).toInt(), 16);
// The real meat is here - basis sets etc!
else if (key == "Shell types")
m_shellTypes = readArrayI(list.at(2).toInt());
else if (key == "Number of primitives per shell")
m_shellNums = readArrayI(list.at(2).toInt());
else if (key == "Shell to atom map")
m_shelltoAtom = readArrayI(list.at(2).toInt());
// Now to get the exponents and coefficients(
else if (key == "Primitive exponents")
m_a = readArrayD(list.at(2).toInt(), 16);
else if (key == "Contraction coefficients")
m_c = readArrayD(list.at(2).toInt(), 16);
else if (key == "P(S=P) Contraction coefficients")
m_csp = readArrayD(list.at(2).toInt(), 16);
else if (key == "Alpha Orbital Energies") {
m_orbitalEnergy = readArrayD(list.at(2).toInt(), 16);
qDebug() << "MO energies, n =" << m_orbitalEnergy.size();
}
else if (key == "Alpha MO coefficients") {
m_MOcoeffs = readArrayD(list.at(2).toInt(), 16);
if (static_cast<int>(m_MOcoeffs.size()) == list.at(2).toInt())
qDebug() << "MO coefficients, n =" << m_MOcoeffs.size();
else
qDebug() << "Error, MO coefficients, n =" << m_MOcoeffs.size();
}
else if (key == "Total SCF Density") {
if (readDensityMatrix(list.at(2).toInt(), 16))
qDebug() << "SCF density matrix read in" << m_density.rows();
else
qDebug() << "Error reading in the SCF density matrix.";
}
}
