org.jscience.chemistry.quantum
Class TwoElectronIntegrals

java.lang.Object
  org.jscience.chemistry.quantum.TwoElectronIntegrals

public class TwoElectronIntegrals
extends java.lang.Object

The 2E integral driver.

Constructor Summary

TwoElectronIntegrals(BasisFunctions basisFunctions)
Creates a new instance of TwoElectronIntegrals

Method Summary

protected void	compute2E() compute the 2E integrals, and store it in a single 1D array, in the form [ijkl].
double[]	getTwoEIntegrals() Getter for property twoEIntegrals.
void	setTwoEIntegrals(double[] twoEIntegrals) Setter for property twoEIntegrals.

Methods inherited from class java.lang.Object

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

Constructor Detail

TwoElectronIntegrals

public TwoElectronIntegrals(BasisFunctions basisFunctions)

Creates a new instance of TwoElectronIntegrals

Parameters:

basisFunctions - the basis functions to be used

Method Detail

compute2E

protected void compute2E()

compute the 2E integrals, and store it in a single 1D array, in the form [ijkl].

getTwoEIntegrals

public double[] getTwoEIntegrals()

Getter for property twoEIntegrals.

Returns:

Value of property twoEIntegrals.

setTwoEIntegrals

public void setTwoEIntegrals(double[] twoEIntegrals)

Setter for property twoEIntegrals.

Parameters:

twoEIntegrals - New value of property twoEIntegrals.