bool BasisSet::calculateCubeDensity(Cube *cube)
{
// FIXME Still not working, committed so others could see current state.
// Must be called before calculations begin
initCalculation();
// Set up the points we want to calculate the density at
m_basisShells = new QVector<BasisShell>(cube->data()->size());
for (int i = 0; i < m_basisShells->size(); ++i) {
(*m_basisShells)[i].set = this;
(*m_basisShells)[i].tCube = cube;
(*m_basisShells)[i].pos = i;
}
// Lock the cube until we are done.
cube->lock()->lockForWrite();
// Watch for the future
connect(&m_watcher, SIGNAL(finished()), this, SLOT(calculationComplete()));
// The main part of the mapped reduced function...
m_future = QtConcurrent::map(*m_basisShells, BasisSet::processDensity);
// Connect our watcher to our future
m_watcher.setFuture(m_future);
return true;
}
bool BasisSet::calculateCubeMO(Cube *cube, int state)
{
// Set up the calculation and ideally use the new QtConcurrent code to
// multithread the calculation...
if (state < 1 || state > m_moMatrix.rows())
return false;
// Must be called before calculations begin
initCalculation();
// Set up the points we want to calculate the density at
m_basisShells = new QVector<BasisShell>(cube->data()->size());
for (int i = 0; i < m_basisShells->size(); ++i) {
(*m_basisShells)[i].set = this;
(*m_basisShells)[i].tCube = cube;
(*m_basisShells)[i].pos = i;
(*m_basisShells)[i].state = state;
}
// Lock the cube until we are done.
cube->lock()->lockForWrite();
// Watch for the future
connect(&m_watcher, SIGNAL(finished()), this, SLOT(calculationComplete()));
// The main part of the mapped reduced function...
m_future = QtConcurrent::map(*m_basisShells, BasisSet::processPoint);
// Connect our watcher to our future
m_watcher.setFuture(m_future);
return true;
}
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";
}
void GaussianSet::outputAll(ElectronType type)
{
size_t index(0);
if (type == Beta)
index = 1;
// Can be called to print out a summary of the basis set as read in
unsigned int numAtoms = static_cast<unsigned int>(m_molecule->atomCount());
cout << "\nGaussian Basis Set\nNumber of atoms:" << numAtoms << endl;
switch (m_scfType) {
case Rhf:
cout << "RHF orbitals" << endl;
break;
case Uhf:
cout << "UHF orbitals" << endl;
break;
case Rohf:
cout << "ROHF orbitals" << endl;
break;
default:
cout << "Unknown orbitals" << endl;
}
initCalculation();
cout << "Number of electrons = " << m_electrons[index] << endl;
if (!isValid()) {
cout << "Basis set is marked as invalid." << endl;
return;
}
for (size_t i = 0; i < m_symmetry.size(); ++i) {
cout << i
<< "\tAtom Index: " << m_atomIndices[i]
<< "\tSymmetry: " << m_symmetry[i]
<< "\tMO Index: " << m_moIndices[i]
<< "\tGTO Index: " << m_gtoIndices[i]
<< endl;
}
cout << "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()
<< endl;
for (size_t i = 0; i < m_symmetry.size(); ++i) {
switch (m_symmetry[i]) {
case S:
cout << "Shell " << i << "\tS\n MO 1\t"
<< m_moMatrix[index](0, m_moIndices[i]) << "\t"
<< m_moMatrix[index](m_moIndices[i], 0)
<< endl;
break;
case P:
cout << "Shell " << i << "\tP\n MO 1\t"
<< m_moMatrix[index](0, m_moIndices[i])
<< "\t" << m_moMatrix[index](0, m_moIndices[i] + 1)
<< "\t" << m_moMatrix[index](0, m_moIndices[i] + 2)
<< endl;
break;
case D:
cout << "Shell " << i << "\tD\n MO 1\t"
<< m_moMatrix[index](0, m_moIndices[i])
<< "\t" << m_moMatrix[index](0, m_moIndices[i] + 1)
<< "\t" << m_moMatrix[index](0, m_moIndices[i] + 2)
<< "\t" << m_moMatrix[index](0, m_moIndices[i] + 3)
<< "\t" << m_moMatrix[index](0, m_moIndices[i] + 4)
<< "\t" << m_moMatrix[index](0, m_moIndices[i] + 5)
<< endl;
break;
case D5:
cout << "Shell " << i << "\tD5\n MO 1\t"
<< m_moMatrix[index](0, m_moIndices[i])
<< "\t" << m_moMatrix[index](0, m_moIndices[i] + 1)
<< "\t" << m_moMatrix[index](0, m_moIndices[i] + 2)
<< "\t" << m_moMatrix[index](0, m_moIndices[i] + 3)
<< "\t" << m_moMatrix[index](0, m_moIndices[i] + 4)
<< endl;
break;
case F:
cout << "Shell " << i << "\tF\n MO 1";
for (short j = 0; j < 10; ++j)
cout << "\t" << m_moMatrix[index](0, m_moIndices[i] + j);
cout << endl;
break;
case F7:
cout << "Shell " << i << "\tF7\n MO 1";
for (short j = 0; j < 7; ++j)
cout << "\t" << m_moMatrix[index](0, m_moIndices[i] + j);
cout << endl;
break;
default:
cout << "Error: unhandled type...\n";
}
unsigned int cIndex = m_gtoIndices[i];
for (size_t j = m_gtoIndices[i]; j < m_gtoIndices[i+1]; ++j) {
if (j >= m_gtoA.size()) {
cout << "Error, j is too large!" << j << m_gtoA.size() << endl;
continue;
}
cout << cIndex
<< "\tc: " << m_gtoC[cIndex]
<< "\ta: " << m_gtoA[cIndex] << endl;
++cIndex;
}
}
cout << "\nEnd of orbital data...\n";
}
