org.jscience.chemistry.quantum
Class HartreeFockSCFMethod

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

public class HartreeFockSCFMethod
extends SCFMethod

Implements the Hartree-Fock (HF) SCF method for single point energy evaluation of a molecule.

Field Summary

protected SCFEvent

scfEvent DOCUMENT ME!

Fields inherited from class org.jscience.chemistry.quantum.SCFMethod

density, densityGuesser, densityTolerance, energyTolerance, fock, guessInitialDM, maxIteration, molecule, mos, oneEI, orbE, scfIteration, twoEI

Constructor Summary

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

Method Summary

protected void	makeDensity(int noOfOccupancies) Make the density matrix
protected Matrix	makeGMatrix() Make the G matrix i.e.
void	scf() Perform the SCF optimization of the molecular wave function until the energy converges.

Methods inherited from class org.jscience.chemistry.quantum.SCFMethod

addSCFEventListener, fireSCFEventListenerScfEventOccured, getDensity, getDensityGuesser, getDensityTolerance, getEnergyTolerance, getFock, getMaxIteration, getMolecule, getMos, getOneEI, getOrbE, getScfIteration, getTwoEI, isGuessInitialDM, nuclearEnergy, removeSCFEventListener, setDensityGuesser, setDensityTolerance, setEnergyTolerance, setGuessInitialDM, setMaxIteration

Methods inherited from class java.lang.Object

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

Field Detail

scfEvent

protected SCFEvent scfEvent

DOCUMENT ME!

Constructor Detail

HartreeFockSCFMethod

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

Creates a new instance of HartreeFockSCFMethod

Parameters:

molecule - DOCUMENT ME!

oneEI - DOCUMENT ME!

twoEI - DOCUMENT ME!

Method Detail

scf

public void scf()

Perform the SCF optimization of the molecular wave function until the energy converges.

Specified by:

scf in class SCFMethod

Throws:

java.lang.UnsupportedOperationException - DOCUMENT ME!

makeDensity

protected void makeDensity(int noOfOccupancies)

Make the density matrix

Parameters:

noOfOccupancies - DOCUMENT ME!

makeGMatrix

protected Matrix makeGMatrix()

Make the G matrix
i.e. Form the 2J-K integrals corresponding to a density matrix

Returns:

DOCUMENT ME!