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.
bool	calculateMolecularOrbital (Cube &cube, int molecularOrbitalNumber) const
	Populate the cube with values for the molecular orbital.
bool	calculateMolecularOrbitalSlab (Cube &cube, int molecularOrbitalNumber, int iStart, int iEnd) const
	Populate an x-slab [iStart, iEnd) of the cube with MO values. Threads can call this concurrently with non-overlapping i ranges; each slab maps to a contiguous region of the cube buffer so writes never conflict. Out-of-range bounds are clamped to [0, nx).
double	calculateMolecularOrbital (const Vector3 &position, int molecularOrbitalNumber) const
	Calculate the value of the specified molecular orbital at the position specified.
bool	calculateElectronDensity (Cube &cube) const
	Populate the cube with values for the electron density.
bool	calculateElectronDensitySlab (Cube &cube, int iStart, int iEnd) const
	Populate an x-slab [iStart, iEnd) of the cube with electron density. Safe to call from concurrent threads on non-overlapping slabs.
double	calculateElectronDensity (const Vector3 &position) const
	Calculate the value of the electron density at the position specified.
bool	calculateSpinDensity (Cube &cube) const
	Populate the cube with values for the spin density.
bool	calculateSpinDensitySlab (Cube &cube, int iStart, int iEnd) const
	Populate an x-slab [iStart, iEnd) of the cube with spin density. Safe to call from concurrent threads on non-overlapping slabs.
double	calculateSpinDensity (const Vector3 &position) const
	Calculate the value of the electron spin density at the position specified.
bool	isValid () const
	Check that the basis set is valid and can be used.

Detailed Description

Author

Marcus D. Hanwell

Member Function Documentation

setElectronType()

void setElectronType

(

BasisSet::ElectronType

type

)

Parameters

type	The electron type - Alpha, Beta, or Paired (default).

calculateMolecularOrbital() [1/2]

bool calculateMolecularOrbital	(	Cube &	cube,
		int	molecularOrbitalNumber ) const

Parameters

cube	The cube to be populated with values.
molecularOrbitalNumber	The molecular orbital number.

Returns

True on success, false on failure.

calculateMolecularOrbitalSlab()

bool calculateMolecularOrbitalSlab	(	Cube &	cube,
		int	molecularOrbitalNumber,
		int	iStart,
		int	iEnd ) const

Returns

True on success, false on failure.

calculateMolecularOrbital() [2/2]

double calculateMolecularOrbital	(	const Vector3 &	position,
		int	molecularOrbitalNumber ) const

Parameters

position	The position in space to calculate the value.
molecularOrbitalNumber	The molecular orbital number.

Returns

The value of the molecular orbital at the position specified.

calculateElectronDensity() [1/2]

bool calculateElectronDensity

(

Cube &

cube

)

const

Parameters

cube	The cube to be populated with values.

Returns

True on success, false on failure.

calculateElectronDensitySlab()

bool calculateElectronDensitySlab	(	Cube &	cube,
		int	iStart,
		int	iEnd ) const

Returns

True on success, false on failure.

calculateElectronDensity() [2/2]

double calculateElectronDensity

(

const Vector3 &

position

)

const

Parameters

position

The 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

cube	The cube to be populated with values.

Returns

True on success, false on failure.

calculateSpinDensitySlab()

bool calculateSpinDensitySlab	(	Cube &	cube,
		int	iStart,
		int	iEnd ) const

Returns

True on success, false on failure.

calculateSpinDensity() [2/2]

double calculateSpinDensity

(

const Vector3 &

position

)

const

Parameters

position

The 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.

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

• gaussiansettools.h