bool MopacAux::readDensityMatrix(unsigned int n)
{
m_density.resize(m_zeta.size(), m_zeta.size());
unsigned int cnt = 0;
unsigned int i = 0, j = 0;
unsigned int f = 1;
// Skip the first commment line...
m_in.readLine();
while (cnt < n) {
QString line = m_in.readLine();
QStringList list = line.split(' ', QString::SkipEmptyParts);
for (int k = 0; k < list.size(); ++k) {
//m_overlap.part<Eigen::SelfAdjoint>()(i, j) = list.at(k).toDouble();
m_density(i, j) = m_density(j, i) = list.at(k).toDouble();
++i; ++cnt;
if (i == f) {
// We need to move down to the next row and increment f - lower tri
i = 0;
++f;
++j;
}
}
}
return true;
}
bool GaussianFchk::readDensityMatrix(unsigned int n, int width)
{
// This function reads in the lower triangular density matrix
m_density.resize(m_numBasisFunctions, m_numBasisFunctions);
unsigned int cnt = 0;
unsigned int i = 0, j = 0;
unsigned int f = 1;
bool ok = false;
while (cnt < n) {
if (m_in->atEnd()) {
qDebug() << "GaussianFchk::readDensityMatrix could not read all elements"
<< n << "expected" << cnt << "parsed.";
return false;
}
QString line = m_in->readLine();
if (line.isEmpty())
return false;
if (width == 0) { // we can split by spaces
QStringList list = line.split(' ', QString::SkipEmptyParts);
for (int k = 0; k < list.size(); ++k) {
if (cnt >= n) {
qDebug() << "Too many variables read in. File may be inconsistent."
<< cnt << "of" << n;
return false;
}
// Read in lower half matrix
m_density(i, j) = list.at(k).toDouble(&ok);
if (ok) { // Valid double converted, carry on
++j; ++cnt;
if (j == f) {
// We need to move down to the next row and increment f - lower tri
j = 0;
++f;
++i;
}
}
else { // Invalid conversion of a string to double
qDebug() << "Warning: problem converting string to double:"
<< list.at(k) << "\nIn GaussianFchk::readDensityMatrix.";
return false;
}
}
}
else { // Q-Chem files use 16-character fields
int maxColumns = 80 / width;
for (int c = 0; c < maxColumns; ++c) {
QString substring = line.mid(c * width, width);
if (substring.length() != width)
break;
else if (cnt >= n) {
qDebug() << "Too many variables read in. File may be inconsistent."
<< cnt << "of" << n;
return false;
}
// Read in lower half matrix
m_density(i, j) = substring.toDouble(&ok);
if (ok) { // Valid double converted, carry on
++j; ++cnt;
if (j == f) {
// We need to move down to the next row and increment f - lower tri
j = 0;
++f;
++i;
}
}
else { // Invalid conversion of a string to double
qDebug() << "Warning: problem converting string to double:"
<< substring << "\nIn GaussianFchk::readDensityMatrix.";
return false;
}
}
}
}
return true;
}
bool GaussianSet::generateDensity()
{
if (m_scfType == Unknown)
return false;
m_density.resize(m_numMOs, m_numMOs);
m_density = MatrixX::Zero(m_numMOs, m_numMOs);
for (unsigned int iBasis=0; iBasis < m_numMOs; ++iBasis) {
for (unsigned int jBasis=0;jBasis<=iBasis; ++jBasis) {
switch (m_scfType) {
case Rhf:
for (unsigned int iMO = 0; iMO < m_electrons[0] / 2; ++iMO) {
double icoeff = m_moMatrix[0](iBasis, iMO);
double jcoeff = m_moMatrix[0](jBasis, iMO);
m_density(jBasis, iBasis) += 2.0 * icoeff * jcoeff;
m_density(iBasis, jBasis) = m_density(jBasis, iBasis);
}
cout << iBasis << ", " << jBasis << ": "
<< m_density(iBasis, jBasis) << endl;
break;
case Uhf:
for (unsigned int iaMO = 0; iaMO < m_electrons[0]; ++iaMO) {
double icoeff = m_moMatrix[0](iBasis, iaMO);
double jcoeff = m_moMatrix[0](jBasis, iaMO);
m_density(jBasis, iBasis) += icoeff * jcoeff;
m_density(iBasis, jBasis) = m_density(jBasis, iBasis);
}
for (unsigned int ibMO=0;ibMO < m_electrons[1]; ibMO++) {
double icoeff = m_moMatrix[1](iBasis, ibMO);
double jcoeff = m_moMatrix[1](jBasis, ibMO);
m_density(jBasis, iBasis) += icoeff * jcoeff;
m_density(iBasis, jBasis) = m_density(jBasis, iBasis);
}
cout << iBasis << ", " << jBasis << ": " << m_density(iBasis, jBasis)
<< endl;
break;
default:
cout << "Unhandled scf type:" << m_scfType << endl;
}
}
}
return true;
}
