org.jscience.chemistry.quantum
Class TwoElectronIntegrals

java.lang.Object
  extended by 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.