org.jscience.chemistry.quantum
Class SCFMethod

java.lang.Object
  extended by 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