BasisSet Class Reference

BasisSet contains basis set data. More...

#include <avogadro/core/basisset.h>

Inheritance diagram for BasisSet:

Public Types
enum	ElectronType {   Paired ,   Alpha ,   Beta }
	The ElectronType enum describes the type of electrons being set or retrieved. If Paired, then Alpha and Beta cannot be set, if Alpha or Beta then both must be set.

Public Member Functions
	BasisSet ()=default
virtual	~BasisSet ()=default
virtual BasisSet *	clone () const =0
virtual void	setElectronCount (unsigned int n, ElectronType type=Paired)
unsigned int	electronCount (ElectronType type=Paired) const
void	setMolecule (Molecule *molecule_)
Molecule *	molecule ()
const Molecule *	molecule () const
void	setName (const std::string &name)
std::string	name () const
void	setTheoryName (const std::string &name)
std::string	theoryName () const
virtual unsigned int	molecularOrbitalCount (ElectronType type=Paired) const =0
unsigned int	homo (ElectronType type=Paired) const
unsigned int	lumo (ElectronType type=Paired) const
virtual bool	isValid ()=0
virtual void	swapAtomIndices (Index, Index)
std::vector< std::string >	symmetryLabels (ElectronType type=Paired) const
void	setSymmetryLabels (const std::vector< std::string > &labels, ElectronType type=Paired)
void	setMolecularOrbitalEnergy (const std::vector< double > &energies, ElectronType type=Paired)
	Set the molecular orbital energies, expected in Hartrees.
void	setMolecularOrbitalOccupancy (const std::vector< unsigned char > &occ, ElectronType type=Paired)
	Set the molecular orbital occupancies.
std::vector< double > &	moEnergy (ElectronType type=Paired)
std::vector< double >	moEnergy (ElectronType type=Paired) const
std::vector< unsigned char > &	moOccupancy (ElectronType type=Paired)
std::vector< unsigned char >	moOccupancy (ElectronType type=Paired) const

Protected Attributes
std::array< unsigned int, 2 >	m_electrons = {}
Molecule *	m_molecule = nullptr
std::string	m_name
std::string	m_theoryName
std::vector< std::string >	m_symmetryLabels [2]
std::vector< double >	m_moEnergy [2]
	This block stores energies for the molecular orbitals (same convention as the molecular orbital coefficients).
std::vector< unsigned char >	m_moOccupancy [2]
	The occupancy of the molecular orbitals.

Detailed Description

Author

Marcus D. Hanwell

This is the base class for basis sets, and has two derived classes - GaussianSet and SlaterSet. It must be populated with data, with other classes capable of performing calculations on the data or writing it out.

Constructor & Destructor Documentation

BasisSet()

BasisSet ( )

default

Constructor.

~BasisSet()

virtual ~BasisSet ( )

virtualdefault

Destructor.

Member Function Documentation

clone()

virtual BasisSet * clone ( ) const

pure virtual

Clone.

Implemented in GaussianSet, and SlaterSet.

setElectronCount()

void setElectronCount ( unsigned int n, ElectronType type = Paired )

virtual

Set the number of electrons in the BasisSet.

Parameters

n	The number of electrons in the BasisSet.
type	The type of the electrons (Alpha, Beta, or Paired).

electronCount()

unsigned int electronCount

(

ElectronType

type = Paired

)

const

Parameters

type	The type of the electrons (Alpha, Beta, or Paired).

Returns

The number of electrons in the molecule.

setMolecule()

void setMolecule

(

Molecule *

molecule_

)

Set the molecule for the basis set.

molecule()

Molecule * molecule

(

)

Get the molecule this basis set belongs to.

setName()

void setName

(

const std::string &

name

)

Set the name of the basis set.

name()

std::string name

(

)

const

Get the name of the basis set.

setTheoryName()

void setTheoryName

(

const std::string &

name

)

Set the name of the basis set.

theoryName()

std::string theoryName

(

)

const

Get the name of the basis set.

molecularOrbitalCount()

virtual unsigned int molecularOrbitalCount ( ElectronType type = Paired ) const

pure virtual

Returns

The number of molecular orbitals in the BasisSet.

Implemented in GaussianSet, and SlaterSet.

homo()

unsigned int homo

(

ElectronType

type = Paired

)

const

Returns

The molecular orbital number corresponding to the HOMO orbital.

lumo()

unsigned int lumo

(

ElectronType

type = Paired

)

const

Returns

The molecular orbital number corresponding to the LUMO orbital.

isValid()

virtual bool isValid ( )

pure virtual

Returns

True of the basis set is valid, false otherwise. Default is true, if false then the basis set is likely unusable.

Implemented in GaussianSet, and SlaterSet.

swapAtomIndices()

virtual void swapAtomIndices ( Index , Index  )

virtual

Exchange the atom indices a and b wherever this basis set records which atom a basis function is centred on.

Called when a molecule renumbers its atoms. Only the recorded indices change: the basis functions keep their order, so molecular orbital coefficients stay valid. The default does nothing, for basis sets that do not refer to atoms by index.

Reimplemented in GaussianSet, and SlaterSet.

symmetryLabels()

std::vector< std::string > symmetryLabels

(

ElectronType

type = Paired

)

const

Returns

the orbital symmetry labels (if they exist) for the MOs

setSymmetryLabels()

void setSymmetryLabels	(	const std::vector< std::string > &	labels,
		ElectronType	type = Paired )

Set the orbital symmetry labels (a1, t2g, etc.) for the molecular orbitals

setMolecularOrbitalEnergy()

void setMolecularOrbitalEnergy	(	const std::vector< double > &	energies,
		ElectronType	type = Paired )

Parameters

energies	The vector containing energies for the MOs of type
type	The type of the electrons being set.

setMolecularOrbitalOccupancy()

void setMolecularOrbitalOccupancy	(	const std::vector< unsigned char > &	occ,
		ElectronType	type = Paired )

Parameters

occ	The occupancies for the MOs of type.
type	The type of the electrons being set.

Member Data Documentation

m_electrons

std::array<unsigned int, 2> m_electrons = {}

protected

Total number of electrons, 0 is alpha electrons and 1 is beta electrons. For closed shell calculations alpha is doubly occupied and there are no beta electrons.

m_molecule

Molecule* m_molecule = nullptr

protected

The Molecule holds the atoms (and possibly bonds) read in from the output file. Most basis sets have orbitals around these atoms, but this is not necessarily the case.

m_name

std::string m_name

protected

The name of the basis set, this is usually a string identifier referencing a standard basis set when only one is used.

m_theoryName

std::string m_theoryName

protected

The name of the theory used for the calculation.

m_symmetryLabels

std::vector<std::string> m_symmetryLabels[2]

protected

The orbital symmetry labels (if they exist) for the MOs

---

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

• basisset.h