void BasisSet::outputAll()
{
// Can be called to print out a summary of the basis set as read in
qDebug() << "\nGaussian Basis Set\nNumber of atoms:" << m_numAtoms;
for (uint i = 0; i < m_symmetry.size(); ++i) {
qDebug() << i
<< "\tAtom Index:" << m_atomIndices[i]
<< "\tSymmetry:" << m_symmetry[i]
<< "\tMO Index:" << m_moIndices[i]
<< "\tGTO Index:" << m_gtoIndices[i];
}
qDebug() << m_symmetry.size() << m_gtoIndices.size()
<< m_gtoIndices[m_symmetry.size()];
for (uint i = 0; i < m_symmetry.size(); ++i) {
switch(m_symmetry[i]) {
case S:
qDebug() << "Shell" << i << "\tS\n MO 1\t"
<< m_moMatrix(0, m_moIndices[i])
<< m_moMatrix(m_moIndices[i], 0);
break;
case P:
qDebug() << "Shell" << i << "\tP\n MO 1\t"
<< m_moMatrix(0, m_moIndices[i])
<< "\t" << m_moMatrix(0, m_moIndices[i+1])
<< "\t" << m_moMatrix(0, m_moIndices[i+2]);
break;
case D:
qDebug() << "Shell" << i << "\tD\n MO 1\t"
<< m_moMatrix(0, m_moIndices[i])
<< "\t" << m_moMatrix(0, m_moIndices[i+1])
<< "\t" << m_moMatrix(0, m_moIndices[i+2])
<< "\t" << m_moMatrix(0, m_moIndices[i+3])
<< "\t" << m_moMatrix(0, m_moIndices[i+4])
<< "\t" << m_moMatrix(0, m_moIndices[i+5]);
break;
case D5:
qDebug() << "Shell" << i << "\tD\n MO 1\t"
<< m_moMatrix(0, m_moIndices[i])
<< "\t" << m_moMatrix(0, m_moIndices[i+1])
<< "\t" << m_moMatrix(0, m_moIndices[i+2])
<< "\t" << m_moMatrix(0, m_moIndices[i+3])
<< "\t" << m_moMatrix(0, m_moIndices[i+4]);
break;
default:
qDebug() << "Error: unhandled type...";
}
unsigned int cIndex = m_gtoIndices[i];
for (uint j = m_gtoIndices[i]; j < m_gtoIndices[i+1]; ++j) {
qDebug() << cIndex
<< "\tc:" << m_gtoC[cIndex]
<< "\ta:" << m_gtoA[cIndex];
++cIndex;
}
}
qDebug() << '\n';
}
void GaussianSet::outputAll()
{
// Can be called to print out a summary of the basis set as read in
qDebug() << "\nGaussian Basis Set\nNumber of atoms:" << m_numAtoms;
initCalculation();
if (!isValid()) {
qDebug() << "Basis set is marked as invalid.";
return;
}
for (uint i = 0; i < m_symmetry.size(); ++i) {
qDebug() << i
<< "\tAtom Index:" << m_atomIndices[i]
<< "\tSymmetry:" << m_symmetry[i]
<< "\tMO Index:" << m_moIndices[i]
<< "\tGTO Index:" << m_gtoIndices[i];
}
qDebug() << "Symmetry:" << m_symmetry.size()
<< "\tgtoIndices:" << m_gtoIndices.size()
<< "\tLast gtoIndex:" << m_gtoIndices[m_symmetry.size()]
<< "\ngto size:" << m_gtoA.size() << m_gtoC.size() << m_gtoCN.size();
for (uint i = 0; i < m_symmetry.size(); ++i) {
switch(m_symmetry[i]) {
case S:
qDebug() << "Shell" << i << "\tS\n MO 1\t"
<< m_moMatrix(0, m_moIndices[i])
<< m_moMatrix(m_moIndices[i], 0);
break;
case P:
qDebug() << "Shell" << i << "\tP\n MO 1\t"
<< m_moMatrix(0, m_moIndices[i])
<< "\t" << m_moMatrix(0, m_moIndices[i] + 1)
<< "\t" << m_moMatrix(0, m_moIndices[i] + 2);
break;
case D:
qDebug() << "Shell" << i << "\tD\n MO 1\t"
<< m_moMatrix(0, m_moIndices[i])
<< "\t" << m_moMatrix(0, m_moIndices[i] + 1)
<< "\t" << m_moMatrix(0, m_moIndices[i] + 2)
<< "\t" << m_moMatrix(0, m_moIndices[i] + 3)
<< "\t" << m_moMatrix(0, m_moIndices[i] + 4)
<< "\t" << m_moMatrix(0, m_moIndices[i] + 5);
break;
case D5:
qDebug() << "Shell" << i << "\tD5\n MO 1\t"
<< m_moMatrix(0, m_moIndices[i])
<< "\t" << m_moMatrix(0, m_moIndices[i] + 1)
<< "\t" << m_moMatrix(0, m_moIndices[i] + 2)
<< "\t" << m_moMatrix(0, m_moIndices[i] + 3)
<< "\t" << m_moMatrix(0, m_moIndices[i] + 4);
break;
case F:
std::cout << "Shell " << i << "\tF\n MO 1";
for (short j = 0; j < 10; ++j)
std::cout << "\t" << m_moMatrix(0, m_moIndices[i] + j);
std::cout << std::endl;
break;
case F7:
std::cout << "Shell " << i << "\tF7\n MO 1";
for (short j = 0; j < 7; ++j)
std::cout << "\t" << m_moMatrix(0, m_moIndices[i] + j);
std::cout << std::endl;
break;
default:
qDebug() << "Error: unhandled type...";
}
unsigned int cIndex = m_gtoIndices[i];
for (uint j = m_gtoIndices[i]; j < m_gtoIndices[i+1]; ++j) {
if (j >= m_gtoA.size()) {
qDebug() << "Error, j is too large!" << j << m_gtoA.size();
continue;
}
qDebug() << cIndex
<< "\tc:" << m_gtoC[cIndex]
<< "\ta:" << m_gtoA[cIndex];
++cIndex;
}
}
qDebug() << "\nEnd of orbital data...\n";
}