org.jscience.chemistry.quantum
Class OneElectronIntegrals

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

public class OneElectronIntegrals
extends java.lang.Object

The 1E integral (overlap S matrix) and 1E Hamiltonian matrices driver.

Constructor Summary

OneElectronIntegrals(BasisFunctions basisFunctions, Molecule mol)
Creates a new instance of OneElectronIntegrals

Method Summary

protected void	compute1E() compute the 1E integrals, form S matrix and hamiltonian
Matrix	getHamiltonian() Getter for property hamiltonian.
Matrix	getOverlap() Getter for property overlap.

Methods inherited from class java.lang.Object

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

Constructor Detail

OneElectronIntegrals

public OneElectronIntegrals(BasisFunctions basisFunctions,
                            Molecule mol)

Creates a new instance of OneElectronIntegrals

Parameters:

basisFunctions - the basis functions to be used

mol - the Molecule object, of whose 1E integrals are to be evaliated

Method Detail

compute1E

protected void compute1E()

compute the 1E integrals, form S matrix and hamiltonian

getOverlap

public Matrix getOverlap()

Getter for property overlap.

Returns:

Value of property overlap.

getHamiltonian

public Matrix getHamiltonian()

Getter for property hamiltonian.

Returns:

Value of property hamiltonian.