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QTAIMWavefunctionEvaluator Class Reference

Public Member Functions

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

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