AvogadroLibs
1.93.1
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This is the complete list of members for QTAIMWavefunction, including all inherited members.
gaussianPrimitiveExponentCoefficient(qint64 i) const (defined in QTAIMWavefunction) | QTAIMWavefunction | |
gaussianPrimitiveExponentCoefficients() const (defined in QTAIMWavefunction) | QTAIMWavefunction | |
initializeWithMoleculeProperties(QtGui::Molecule *&mol) (defined in QTAIMWavefunction) | QTAIMWavefunction | |
initializeWithWFNFile(const QString &fileName) (defined in QTAIMWavefunction) | QTAIMWavefunction | |
loadFromBinaryFile(const QString &fileName) (defined in QTAIMWavefunction) | QTAIMWavefunction | |
molecularOrbitalCoefficient(qint64 i) const (defined in QTAIMWavefunction) | QTAIMWavefunction | |
molecularOrbitalCoefficient(qint64 mo, qint64 prim) const (defined in QTAIMWavefunction) | QTAIMWavefunction | |
molecularOrbitalCoefficients() const (defined in QTAIMWavefunction) | QTAIMWavefunction | |
molecularOrbitalEigenvalue(qint64 i) const (defined in QTAIMWavefunction) | QTAIMWavefunction | |
molecularOrbitalEigenvalues() const (defined in QTAIMWavefunction) | QTAIMWavefunction | |
molecularOrbitalOccupationNumber(qint64 i) const (defined in QTAIMWavefunction) | QTAIMWavefunction | |
molecularOrbitalOccupationNumbers() const (defined in QTAIMWavefunction) | QTAIMWavefunction | |
nuclearCharge(qint64 i) const (defined in QTAIMWavefunction) | QTAIMWavefunction | |
nuclearCharges() const (defined in QTAIMWavefunction) | QTAIMWavefunction | |
nuclearChargesList() const (defined in QTAIMWavefunction) | QTAIMWavefunction | |
numberOfGaussianPrimitives() const (defined in QTAIMWavefunction) | QTAIMWavefunction | |
numberOfMolecularOrbitals() const (defined in QTAIMWavefunction) | QTAIMWavefunction | |
numberOfNuclei() const (defined in QTAIMWavefunction) | QTAIMWavefunction | |
QTAIMWavefunction() (defined in QTAIMWavefunction) | QTAIMWavefunction | explicit |
saveToBinaryFile(const QString &fileName) (defined in QTAIMWavefunction) | QTAIMWavefunction | |
totalEnergy() const (defined in QTAIMWavefunction) | QTAIMWavefunction | |
virialRatio() const (defined in QTAIMWavefunction) | QTAIMWavefunction | |
xGaussianPrimitiveAngularMomenta() const (defined in QTAIMWavefunction) | QTAIMWavefunction | |
xGaussianPrimitiveAngularMomentum(qint64 i) const (defined in QTAIMWavefunction) | QTAIMWavefunction | |
xGaussianPrimitiveCenterCoordinate(qint64 i) const (defined in QTAIMWavefunction) | QTAIMWavefunction | |
xGaussianPrimitiveCenterCoordinates() const (defined in QTAIMWavefunction) | QTAIMWavefunction | |
xNuclearCoordinate(qint64 i) const (defined in QTAIMWavefunction) | QTAIMWavefunction | |
xNuclearCoordinates() const (defined in QTAIMWavefunction) | QTAIMWavefunction | |
yGaussianPrimitiveAngularMomenta() const (defined in QTAIMWavefunction) | QTAIMWavefunction | |
yGaussianPrimitiveAngularMomentum(qint64 i) const (defined in QTAIMWavefunction) | QTAIMWavefunction | |
yGaussianPrimitiveCenterCoordinate(qint64 i) const (defined in QTAIMWavefunction) | QTAIMWavefunction | |
yGaussianPrimitiveCenterCoordinates() const (defined in QTAIMWavefunction) | QTAIMWavefunction | |
yNuclearCoordinate(qint64 i) const (defined in QTAIMWavefunction) | QTAIMWavefunction | |
yNuclearCoordinates() const (defined in QTAIMWavefunction) | QTAIMWavefunction | |
zGaussianPrimitiveAngularMomenta() const (defined in QTAIMWavefunction) | QTAIMWavefunction | |
zGaussianPrimitiveAngularMomentum(qint64 i) const (defined in QTAIMWavefunction) | QTAIMWavefunction | |
zGaussianPrimitiveCenterCoordinate(qint64 i) const (defined in QTAIMWavefunction) | QTAIMWavefunction | |
zGaussianPrimitiveCenterCoordinates() const (defined in QTAIMWavefunction) | QTAIMWavefunction | |
zNuclearCoordinate(qint64 i) const (defined in QTAIMWavefunction) | QTAIMWavefunction | |
zNuclearCoordinates() const (defined in QTAIMWavefunction) | QTAIMWavefunction |