SlaterSet Class Reference

SlaterSet Class. More...

#include <slaterset.h>

Inheritance diagram for SlaterSet:

Public Types
enum	slater {   S ,   PX ,   PY ,   PZ ,   X2 ,   XZ ,   Z2 ,   YZ ,   XY ,   UU }
Public Types inherited from BasisSet
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
	SlaterSet ()=default
	~SlaterSet () override=default
SlaterSet *	clone () const override
bool	addSlaterIndices (const std::vector< int > &i)
bool	addSlaterTypes (const std::vector< int > &t)
bool	addZetas (const std::vector< double > &zetas)
bool	addPQNs (const std::vector< int > &pqns)
bool	addOverlapMatrix (const Eigen::MatrixXd &m)
bool	addEigenVectors (const Eigen::MatrixXd &e)
bool	addDensityMatrix (const Eigen::MatrixXd &d)
unsigned int	molecularOrbitalCount (ElectronType type=Paired) const override
bool	isValid () override
void	initCalculation ()
std::vector< int > &	slaterIndices ()
std::vector< int > &	slaterTypes ()
std::vector< double > &	zetas ()
std::vector< double > &	factors ()
std::vector< int > &	PQNs ()
MatrixX &	normalizedMatrix ()
MatrixX &	densityMatrix ()
void	outputAll ()
Public Member Functions inherited from BasisSet
	BasisSet ()=default
virtual	~BasisSet ()=default
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
unsigned int	homo (ElectronType type=Paired) const
unsigned int	lumo (ElectronType type=Paired) const
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

Additional Inherited Members
Protected Attributes inherited from BasisSet
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

The SlaterSet class has a transparent data structure for storing the basis sets output by many quantum mechanical codes. It has a certain hierarchy where shells are built up from n primitives, in this case Slater Type Orbitals (STOs). Each shell has a type (S, P, D, F, etc) and is composed of one or more STOs. Each STO has a contraction coefficient, c, and an exponent, a.

When calculating Molecular Orbitals (MOs) each orthogonal shell has an independent coefficient. That is the S type orbitals have one coefficient, the P type orbitals have three coefficients (Px, Py and Pz), the D type orbitals have five (or six if cartesian types) coefficients, and so on.

Member Enumeration Documentation

slater

enum slater

Enumeration of the Slater orbital types.

Constructor & Destructor Documentation

SlaterSet()

SlaterSet ( )

default

Constructor.

~SlaterSet()

~SlaterSet ( )

overridedefault

Destructor.

Member Function Documentation

clone()

SlaterSet * clone ( ) const

overridevirtual

Clone.

Implements BasisSet.

addSlaterIndices()

bool addSlaterIndices

(

const std::vector< int > &

i

)

Add a basis to the basis set.

Parameters

i	Index of the atom to add the Basis too.

Returns

The index of the added Basis.

addSlaterTypes()

bool addSlaterTypes

(

const std::vector< int > &

t

)

Add the symmetry types for the orbitals.

Parameters

t	Vector containing the types of symmetry using the slater enum.

addZetas()

bool addZetas

(

const std::vector< double > &

zetas

)

Add a STO to the supplied basis.

Parameters

zetas

The exponents of the STOs

Returns

True if successful.

addPQNs()

bool addPQNs

(

const std::vector< int > &

pqns

)

The PQNs for the orbitals.

addOverlapMatrix()

bool addOverlapMatrix

(

const Eigen::MatrixXd &

m

)

The overlap matrix.

Parameters

m	Matrix containing the overlap matrix for the basis.

addEigenVectors()

bool addEigenVectors

(

const Eigen::MatrixXd &

e

)

Add Eigen Vectors to the SlaterSet.

Parameters

e	Matrix of the eigen vectors for the SlaterSet.

addDensityMatrix()

bool addDensityMatrix

(

const Eigen::MatrixXd &

d

)

Add the density matrix to the SlaterSet.

Parameters

d	Density matrix for the SlaterSet.

molecularOrbitalCount()

unsigned int molecularOrbitalCount ( ElectronType type = Paired ) const

overridevirtual

Returns

The number of molecular orbitals in the BasisSet.

Implements BasisSet.

isValid()

bool isValid ( )

overridevirtual

Returns

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

Implements BasisSet.

initCalculation()

void initCalculation

(

)

Initialize the calculation, this must normally be done before anything.

slaterIndices()

std::vector< int > & slaterIndices

(

)

Accessors for the various properties of the GaussianSet.

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

• slaterset.h