Class HartreeFockSCFMethod

java.lang.Object

org.episteme.natural.chemistry.computational.quantum.SCFMethod

org.episteme.natural.chemistry.computational.quantum.HartreeFockSCFMethod

public class HartreeFockSCFMethod
extends SCFMethod

Implementation of the Hartree-Fock Self-Consistent Field (SCF) method. Robust implementation using analytic integrals and multicore acceleration.

Since:

1.0

Author:

Silvere Martin-Michiellot, Gemini AI (Google DeepMind)

Field Summary

Fields inherited from class SCFMethod

DEFAULT_ENERGY_TOLERANCE, DEFAULT_MAX_ITERATION, densityMatrix, energyTolerance, fockMatrix, maxIteration, molecule, oneEI, overlapMatrix, scfIteration, totalEnergy, twoEI

Constructor Summary

Constructors

Constructor	Description
HartreeFockSCFMethod(Molecule molecule)

Method Summary

Modifier and Type	Method	Description
double	calculateNuclearEnergy()	Compute nuclear repulsion energy.
void	scf()	Performs the SCF calculation.
void	setBasisFunctions(List<BasisFunction> basisFunctions)

Methods inherited from class SCFMethod

getDensityMatrix, getEnergyTolerance, getFockMatrix, getMaxIteration, getScfIteration, getTotalEnergy, setEnergyTolerance, setIntegrals, setMaxIteration

Methods inherited from class Object

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

Constructor Details

HartreeFockSCFMethod

public HartreeFockSCFMethod(Molecule molecule)

Method Details

setBasisFunctions

public void setBasisFunctions(List<BasisFunction> basisFunctions)

scf

public void scf()

Description copied from class: SCFMethod

Performs the SCF calculation.

Specified by:

scf in class SCFMethod

calculateNuclearEnergy

public double calculateNuclearEnergy()

Description copied from class: SCFMethod

Compute nuclear repulsion energy.

Specified by:

calculateNuclearEnergy in class SCFMethod