org.jscience.chemistry.quantum
Class HartreeFockSCFMethod

java.lang.Object
  extended by org.jscience.chemistry.quantum.SCFMethod
      extended by 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!