AvogadroLibs  1.90.0
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: