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EIGEN_MAKE_ALIGNED_OPERATOR_NEW | QTAIMWavefunctionEvaluator (QTAIMWavefunction &wfn) |
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qreal | molecularOrbital (const qint64 mo, const Matrix< qreal, 3, 1 > xyz) |
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qreal | electronDensity (const Matrix< qreal, 3, 1 > xyz) |
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const Matrix< qreal, 3, 1 > | gradientOfElectronDensity (const Matrix< qreal, 3, 1 > xyz) |
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const Matrix< qreal, 3, 3 > | hessianOfElectronDensity (const Matrix< qreal, 3, 1 > xyz) |
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const Matrix< qreal, 3, 4 > | gradientAndHessianOfElectronDensity (const Matrix< qreal, 3, 1 > xyz) |
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qreal | laplacianOfElectronDensity (const Matrix< qreal, 3, 1 > xyz) |
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qreal | electronDensityLaplacian (const Matrix< qreal, 3, 1 > xyz) |
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const Matrix< qreal, 3, 1 > | gradientOfElectronDensityLaplacian (const Matrix< qreal, 3, 1 > xyz) |
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const Matrix< qreal, 3, 3 > | hessianOfElectronDensityLaplacian (const Matrix< qreal, 3, 1 > xyz) |
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const Matrix< qreal, 3, 4 > | gradientAndHessianOfElectronDensityLaplacian (const Matrix< qreal, 3, 1 > xyz) |
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qreal | kineticEnergyDensityG (const Matrix< qreal, 3, 1 > xyz) |
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qreal | kineticEnergyDensityK (const Matrix< qreal, 3, 1 > xyz) |
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const Matrix< qreal, 3, 3 > | quantumStressTensor (const Matrix< qreal, 3, 1 > xyz) |
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