AvogadroLibs  1.93.0
Public Types | Public Member Functions | List of all members
QTAIMLSODAIntegrator Class Reference

Public Types

enum  {
  SteepestAscentPathInElectronDensity = 0 ,
  CMBPMinusThreeGradientInElectronDensity = 1 ,
  CMBPMinusOneGradientInElectronDensity = 2 ,
  CMBPPlusOneGradientInElectronDensity = 3 ,
  CMBPPlusThreeGradientInElectronDensity = 4 ,
  CMBPMinusThreeGradientInElectronDensityLaplacian = 5 ,
  CMBPMinusOneGradientInElectronDensityLaplacian = 6 ,
  CMBPPlusOneGradientInElectronDensityLaplacian = 7 ,
  CMBPPlusThreeGradientInElectronDensityLaplacian = 8
}
 

Public Member Functions

 QTAIMLSODAIntegrator (QTAIMWavefunctionEvaluator &eval, const qint64 mode)
 
QVector3D integrate (QVector3D x0y0z0)
 
qint64 status () const
 
const QList< QVector3D > path () const
 
void setBetaSpheres (QList< QPair< QVector3D, qreal >> betaSpheres)
 
qint64 associatedSphere () const
 

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