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