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

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

#include <avogadro/core/gaussiansettools.h>

Public Member Functions

 GaussianSetTools (Molecule *mol=nullptr)
 
void setElectronType (BasisSet::ElectronType type)
 Set the electron type, must be called once MOs are available. More...
 
bool calculateMolecularOrbital (Cube &cube, int molecularOrbitalNumber) const
 Populate the cube with values for the molecular orbital. More...
 
double calculateMolecularOrbital (const Vector3 &position, int molecularOrbitalNumber) const
 Calculate the value of the specified molecular orbital at the position specified. More...
 
bool calculateElectronDensity (Cube &cube) const
 Populate the cube with values for the electron density. More...
 
double calculateElectronDensity (const Vector3 &position) const
 Calculate the value of the electron density at the position specified. More...
 
bool calculateSpinDensity (Cube &cube) const
 Populate the cube with values for the spin density. 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

◆ setElectronType()

void setElectronType ( BasisSet::ElectronType  type)
Parameters
typeThe electron type - Alpha, Beta, or Paired (default).

◆ calculateMolecularOrbital() [1/2]

bool calculateMolecularOrbital ( Cube cube,
int  molecularOrbitalNumber 
) const
Parameters
cubeThe cube to be populated with values.
molecularOrbitalNumberThe molecular orbital number.
Returns
True on success, false on failure.

◆ calculateMolecularOrbital() [2/2]

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() [1/2]

bool calculateElectronDensity ( Cube cube) const
Parameters
cubeThe cube to be populated with values.
Returns
True on success, false on failure.

◆ calculateElectronDensity() [2/2]

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() [1/2]

bool calculateSpinDensity ( Cube cube) const
Parameters
cubeThe cube to be populated with values.
Returns
True on success, false on failure.

◆ calculateSpinDensity() [2/2]

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: