org.jscience.chemistry.quantum
Class OneElectronIntegrals

java.lang.Object
  extended by 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.