org.jscience.chemistry.quantum
Class SCFMethod

java.lang.Object
  org.jscience.chemistry.quantum.SCFMethod

Direct Known Subclasses:

HartreeFockSCFMethod

public abstract class SCFMethod
extends java.lang.Object

An abstract class representing the Self Consistant Field (SCF) method like Hartree-Fock, MP2 etc.

Field Summary

protected Matrix	density Holds value of property density - the Desity Matrix.
protected DensityGuesser	densityGuesser Holds value of property densityGuesser.
protected double	densityTolerance Holds value of property densityTolerance.
protected double	energyTolerance Holds value of property energyTolerance.
protected Matrix	fock Holds value of property fock - the Fock matrix.
protected boolean	guessInitialDM Holds value of property guessInitialDM.
protected int	maxIteration Holds value of property maxIteration.
protected Molecule	molecule The molecule under consideration
protected Matrix	mos Holds value of property mos - Molecular Orbitals.
protected OneElectronIntegrals	oneEI The one electron integrals of the system
protected double[]	orbE Holds value of property orbE - orbital eigen values.
protected int	scfIteration Holds value of property scfIteration.
protected TwoElectronIntegrals	twoEI The two electron integrals of the system

Constructor Summary

SCFMethod(Molecule molecule, OneElectronIntegrals oneEI, TwoElectronIntegrals twoEI)
Creates a new instance of SCFMethod

Method Summary

void	addSCFEventListener(SCFEventListener listener) Registers SCFEventListener to receive events.
protected void	fireSCFEventListenerScfEventOccured(SCFEvent event) Notifies all registered listeners about the event.
Matrix	getDensity() Getter for property density.
DensityGuesser	getDensityGuesser() Getter for property densityGuesser.
double	getDensityTolerance() Getter for property densityTolerance.
double	getEnergyTolerance() Getter for property energyTolerance.
Matrix	getFock() Getter for property fock.
int	getMaxIteration() Getter for property maxIteration.
Molecule	getMolecule() Getter for property molecule.
Matrix	getMos() Getter for property mos.
OneElectronIntegrals	getOneEI() Getter for property oneEI.
double[]	getOrbE() Getter for property orbE.
int	getScfIteration() Getter for property scfIteration.
TwoElectronIntegrals	getTwoEI() Getter for property twoEI.
boolean	isGuessInitialDM() Getter for property guessInitialDM.
double	nuclearEnergy() compute nuclear repulsion energy
void	removeSCFEventListener(SCFEventListener listener) Removes SCFEventListener from the list of listeners.
abstract void	scf() Perform the SCF
void	setDensityGuesser(DensityGuesser densityGuesser) Setter for property densityGuesser.
void	setDensityTolerance(double densityTolerance) Setter for property densityTolerance.
void	setEnergyTolerance(double energyTolerance) Setter for property energyTolerance.
void	setGuessInitialDM(boolean guessInitialDM) Setter for property guessInitialDM.
void	setMaxIteration(int maxIteration) Setter for property maxIteration.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Detail

energyTolerance

protected double energyTolerance

Holds value of property energyTolerance.

densityTolerance

protected double densityTolerance

Holds value of property densityTolerance.

maxIteration

protected int maxIteration

Holds value of property maxIteration.

molecule

protected Molecule molecule

The molecule under consideration

oneEI

protected OneElectronIntegrals oneEI

The one electron integrals of the system

twoEI

protected TwoElectronIntegrals twoEI

The two electron integrals of the system

density

protected Matrix density

Holds value of property density - the Desity Matrix.

mos

protected Matrix mos

Holds value of property mos - Molecular Orbitals.

orbE

protected double[] orbE

Holds value of property orbE - orbital eigen values.

scfIteration

protected int scfIteration

Holds value of property scfIteration.

densityGuesser

protected DensityGuesser densityGuesser

Holds value of property densityGuesser.

guessInitialDM

protected boolean guessInitialDM

Holds value of property guessInitialDM.

fock

protected Matrix fock

Holds value of property fock - the Fock matrix.

Constructor Detail

SCFMethod

public SCFMethod(Molecule molecule,
                 OneElectronIntegrals oneEI,
                 TwoElectronIntegrals twoEI)

Creates a new instance of SCFMethod

Parameters:

molecule - DOCUMENT ME!

oneEI - DOCUMENT ME!

twoEI - DOCUMENT ME!

Method Detail

scf

public abstract void scf()

Perform the SCF

nuclearEnergy

public double nuclearEnergy()

compute nuclear repulsion energy

Returns:

the nuclear repulsion energy

getEnergyTolerance

public double getEnergyTolerance()

Getter for property energyTolerance.

Returns:

Value of property energyTolerance.

setEnergyTolerance

public void setEnergyTolerance(double energyTolerance)

Setter for property energyTolerance.

Parameters:

energyTolerance - New value of property energyTolerance.

getDensityTolerance

public double getDensityTolerance()

Getter for property densityTolerance.

Returns:

Value of property densityTolerance.

setDensityTolerance

public void setDensityTolerance(double densityTolerance)

Setter for property densityTolerance.

Parameters:

densityTolerance - New value of property densityTolerance.

getMaxIteration

public int getMaxIteration()

Getter for property maxIteration.

Returns:

Value of property maxIteration.

setMaxIteration

public void setMaxIteration(int maxIteration)

Setter for property maxIteration.

Parameters:

maxIteration - New value of property maxIteration.

getDensity

public Matrix getDensity()

Getter for property density.

Returns:

Value of property density.

getMos

public Matrix getMos()

Getter for property mos.

Returns:

Value of property mos.

getOrbE

public double[] getOrbE()

Getter for property orbE.

Returns:

Value of property orbE.

getScfIteration

public int getScfIteration()

Getter for property scfIteration.

Returns:

Value of property scfIteration.

getMolecule

public Molecule getMolecule()

Getter for property molecule.

Returns:

Value of property molecule.

getOneEI

public OneElectronIntegrals getOneEI()

Getter for property oneEI.

Returns:

Value of property oneEI.

getTwoEI

public TwoElectronIntegrals getTwoEI()

Getter for property twoEI.

Returns:

Value of property twoEI.

getDensityGuesser

public DensityGuesser getDensityGuesser()

Getter for property densityGuesser.

Returns:

Value of property densityGuesser.

setDensityGuesser

public void setDensityGuesser(DensityGuesser densityGuesser)

Setter for property densityGuesser.

Parameters:

densityGuesser - New value of property densityGuesser.

isGuessInitialDM

public boolean isGuessInitialDM()

Getter for property guessInitialDM.

Returns:

Value of property guessInitialDM.

setGuessInitialDM

public void setGuessInitialDM(boolean guessInitialDM)

Setter for property guessInitialDM.

Parameters:

guessInitialDM - New value of property guessInitialDM.

getFock

public Matrix getFock()

Getter for property fock.

Returns:

Value of property fock.

addSCFEventListener

public void addSCFEventListener(SCFEventListener listener)

Registers SCFEventListener to receive events.

Parameters:

listener - The listener to register.

removeSCFEventListener

public void removeSCFEventListener(SCFEventListener listener)

Removes SCFEventListener from the list of listeners.

Parameters:

listener - The listener to remove.

fireSCFEventListenerScfEventOccured

protected void fireSCFEventListenerScfEventOccured(SCFEvent event)

Notifies all registered listeners about the event.

Parameters:

event - The event to be fired