AvogadroLibs 1.97.0
Public Member Functions | List of all members
SlaterSetTools Class Reference

Provide tools to calculate molecular orbitals, electron densities and other derived data stored in a GaussianSet result. More...

#include <avogadro/core/slatersettools.h>

Public Member Functions

 SlaterSetTools (Molecule *mol=nullptr)
 
double calculateMolecularOrbital (const Vector3 &position, int molecularOrbitalNumber) const
 Calculate the value of the specified molecular orbital at the position specified. More...
 
double calculateElectronDensity (const Vector3 &position) const
 Calculate the value of the electron density at the position specified. More...
 
double calculateSpinDensity (const Vector3 &position) const
 Calculate the value of the electron spin density at the position specified. More...
 
bool isValid () const
 Check that the basis set is valid and can be used. More...
 

Detailed Description

Author
Marcus D. Hanwell

Member Function Documentation

◆ calculateMolecularOrbital()

double calculateMolecularOrbital ( const Vector3 &  position,
int  molecularOrbitalNumber 
) const
Parameters
positionThe position in space to calculate the value.
molecularOrbitalNumberThe molecular orbital number.
Returns
The value of the molecular orbital at the position specified.

◆ calculateElectronDensity()

double calculateElectronDensity ( const Vector3 &  position) const
Parameters
positionThe position in space to calculate the value.
Returns
The value of the electron density at the position specified.

◆ calculateSpinDensity()

double calculateSpinDensity ( const Vector3 &  position) const
Parameters
positionThe position in space to calculate the value.
Returns
The value of the spin density at the position specified.

◆ isValid()

bool isValid ( ) const
Returns
True if valid, false otherwise.

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