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Make sure Gaussian fchk orbitals are read with eV energies #1958

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Feb 1, 2025
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Make sure Gaussian fchk orbitals are read with eV energies #1958

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22 changes: 11 additions & 11 deletions avogadro/quantumio/gaussianfchk.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -25,6 +25,9 @@ using Core::Rhf;
using Core::Rohf;
using Core::Uhf;

// https://physics.nist.gov/cgi-bin/cuu/Value?hrev
const double hartreeToEV = 27.211386245981;

GaussianFchk::GaussianFchk() : m_scftype(Rhf) {}

GaussianFchk::~GaussianFchk() {}
Expand Down Expand Up @@ -158,17 +161,14 @@ void GaussianFchk::processLine(std::istream& in)
m_csp = readArrayD(in, Core::lexicalCast<int>(list[2]), 16);
} else if (key == "Alpha Orbital Energies") {
if (m_scftype == Rhf) {
m_orbitalEnergy = readArrayD(in, Core::lexicalCast<int>(list[2]), 16);
// cout << "MO energies, n = " << m_orbitalEnergy.size() << endl;
m_orbitalEnergy =
readArrayD(in, Core::lexicalCast<int>(list[2]), 16, hartreeToEV);
} else if (m_scftype == Uhf) {
m_alphaOrbitalEnergy =
readArrayD(in, Core::lexicalCast<int>(list[2]), 16);
// cout << "Alpha MO energies, n = " << m_alphaOrbitalEnergy.size() <<
// endl;
readArrayD(in, Core::lexicalCast<int>(list[2]), 16, hartreeToEV);
}
} else if (key == "Beta Orbital Energies") {
if (m_scftype != Uhf) {
// cout << "UHF detected. Reassigning Alpha properties." << endl;
m_scftype = Uhf;
m_alphaOrbitalEnergy = m_orbitalEnergy;
m_orbitalEnergy = vector<double>();
Expand All @@ -177,8 +177,8 @@ void GaussianFchk::processLine(std::istream& in)
m_MOcoeffs = vector<double>();
}

m_betaOrbitalEnergy = readArrayD(in, Core::lexicalCast<int>(list[2]), 16);
// cout << "Beta MO energies, n = " << m_betaOrbitalEnergy.size() << endl;
m_betaOrbitalEnergy =
readArrayD(in, Core::lexicalCast<int>(list[2]), 16, hartreeToEV);
} else if (key == "Alpha MO coefficients" && list.size() > 2) {
if (m_scftype == Rhf) {
m_MOcoeffs = readArrayD(in, Core::lexicalCast<int>(list[2]), 16);
Expand Down Expand Up @@ -379,7 +379,7 @@ vector<int> GaussianFchk::readArrayI(std::istream& in, unsigned int n)
}

vector<double> GaussianFchk::readArrayD(std::istream& in, unsigned int n,
int width)
int width, double factor)
{
vector<double> tmp;
tmp.reserve(n);
Expand All @@ -402,7 +402,7 @@ vector<double> GaussianFchk::readArrayD(std::istream& in, unsigned int n,
<< tmp.size() << " of " << n << endl;
return tmp;
}
tmp.push_back(Core::lexicalCast<double>(i, ok));
tmp.push_back(Core::lexicalCast<double>(i, ok) * factor);
if (!ok) {
cout << "Warning: problem converting string to integer: " << i
<< " in GaussianFchk::readArrayD.\n";
Expand All @@ -420,7 +420,7 @@ vector<double> GaussianFchk::readArrayD(std::istream& in, unsigned int n,
<< tmp.size() << " of " << n << endl;
return tmp;
}
tmp.push_back(Core::lexicalCast<double>(substring, ok));
tmp.push_back(Core::lexicalCast<double>(substring, ok) * factor);
if (!ok) {
cout << "Warning: problem converting string to double: " << substring
<< " in GaussianFchk::readArrayD.\n";
Expand Down
2 changes: 1 addition & 1 deletion avogadro/quantumio/gaussianfchk.h
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Original file line number Diff line number Diff line change
Expand Up @@ -58,7 +58,7 @@ class AVOGADROQUANTUMIO_EXPORT GaussianFchk : public Io::FileFormat
void load(Core::GaussianSet* basis);
std::vector<int> readArrayI(std::istream& in, unsigned int n);
std::vector<double> readArrayD(std::istream& in, unsigned int n,
int width = 0);
int width = 0, double factor = 1.0);
bool readDensityMatrix(std::istream& in, unsigned int n, int width = 0);
bool readSpinDensityMatrix(std::istream& in, unsigned int n, int width = 0);

Expand Down
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