Class SCFMethod

java.lang.Object
org.episteme.natural.chemistry.computational.quantum.SCFMethod
Direct Known Subclasses:
HartreeFockSCFMethod
public abstract class SCFMethod extends Object
An abstract class representing the Self Consistent Field (SCF) method such as Hartree-Fock.
Since:
1.0
Author:
Silvere Martin-Michiellot, Gemini AI (Google DeepMind)

  • Field Details

    • DEFAULT_MAX_ITERATION

      protected static final int DEFAULT_MAX_ITERATION
      See Also:

    • DEFAULT_ENERGY_TOLERANCE

      protected static final double DEFAULT_ENERGY_TOLERANCE
      See Also:

    • maxIteration

      protected int maxIteration

    • energyTolerance

      protected double energyTolerance

    • scfIteration

      protected int scfIteration

    • totalEnergy

      protected double totalEnergy

    • molecule

      protected Molecule molecule

    • oneEI

      protected OneElectronIntegrals oneEI

    • twoEI

      protected TwoElectronIntegrals twoEI

    • densityMatrix

      protected Matrix<Real> densityMatrix

    • fockMatrix

      protected Matrix<Real> fockMatrix

    • overlapMatrix

      protected Matrix<Real> overlapMatrix

  • Constructor Details

    • SCFMethod

      public SCFMethod(Molecule molecule)

  • Method Details

    • setIntegrals

      public void setIntegrals(OneElectronIntegrals one, TwoElectronIntegrals two)
      Set the integrals for the calculation.

    • scf

      public abstract void scf()
      Performs the SCF calculation.

    • calculateNuclearEnergy

      public abstract double calculateNuclearEnergy()
      Compute nuclear repulsion energy.

    • getMaxIteration

      public int getMaxIteration()

    • setMaxIteration

      public void setMaxIteration(int maxIteration)

    • getEnergyTolerance

      public double getEnergyTolerance()

    • setEnergyTolerance

      public void setEnergyTolerance(double energyTolerance)

    • getScfIteration

      public int getScfIteration()

    • getTotalEnergy

      public double getTotalEnergy()

    • getDensityMatrix

      public Matrix<Real> getDensityMatrix()

    • getFockMatrix

      public Matrix<Real> getFockMatrix()