AvogadroLibs  1.91.0
Public Member Functions | List of all members
QTAIMWavefunction Class Reference

Public Member Functions

void saveToBinaryFile (const QString &fileName)
 
void loadFromBinaryFile (const QString &fileName)
 
bool initializeWithWFNFile (const QString &fileName)
 
bool initializeWithMoleculeProperties (QtGui::Molecule *&mol)
 
qint64 numberOfMolecularOrbitals () const
 
qint64 numberOfGaussianPrimitives () const
 
qint64 numberOfNuclei () const
 
const qreal * xNuclearCoordinates () const
 
const qreal * yNuclearCoordinates () const
 
const qreal * zNuclearCoordinates () const
 
qreal xNuclearCoordinate (qint64 i) const
 
qreal yNuclearCoordinate (qint64 i) const
 
qreal zNuclearCoordinate (qint64 i) const
 
const qint64 * nuclearCharges () const
 
qint64 nuclearCharge (qint64 i) const
 
const QList< qint64 > nuclearChargesList () const
 
const qreal * xGaussianPrimitiveCenterCoordinates () const
 
const qreal * yGaussianPrimitiveCenterCoordinates () const
 
const qreal * zGaussianPrimitiveCenterCoordinates () const
 
qreal xGaussianPrimitiveCenterCoordinate (qint64 i) const
 
qreal yGaussianPrimitiveCenterCoordinate (qint64 i) const
 
qreal zGaussianPrimitiveCenterCoordinate (qint64 i) const
 
const qint64 * xGaussianPrimitiveAngularMomenta () const
 
const qint64 * yGaussianPrimitiveAngularMomenta () const
 
const qint64 * zGaussianPrimitiveAngularMomenta () const
 
qint64 xGaussianPrimitiveAngularMomentum (qint64 i) const
 
qint64 yGaussianPrimitiveAngularMomentum (qint64 i) const
 
qint64 zGaussianPrimitiveAngularMomentum (qint64 i) const
 
const qreal * gaussianPrimitiveExponentCoefficients () const
 
qreal gaussianPrimitiveExponentCoefficient (qint64 i) const
 
const qreal * molecularOrbitalOccupationNumbers () const
 
qreal molecularOrbitalOccupationNumber (qint64 i) const
 
const qreal * molecularOrbitalEigenvalues () const
 
qreal molecularOrbitalEigenvalue (qint64 i) const
 
const qreal * molecularOrbitalCoefficients () const
 
qreal molecularOrbitalCoefficient (qint64 i) const
 
qreal molecularOrbitalCoefficient (qint64 mo, qint64 prim) const
 
qreal totalEnergy () const
 
qreal virialRatio () const
 

The documentation for this class was generated from the following file: