org.openscience.cdk.math.qm

Class OneElectronJob

java.lang.Object

org.openscience.cdk.math.qm.OneElectronJob

public class OneElectronJob
extends Object

Calculates the orbitals and orbital energies of electron systems without electron electron interactions

Author:

Stephan Michels <stephan@vern.chem.tu-berlin.de>

Source code:

master

Belongs to CDK module:

qm

Created on:

2001-09-03

Constructor Summary

Constructors

Constructor and Description
OneElectronJob(Orbitals orbitals) Constructs a one electron job

Method Summary

Modifier and Type	Method and Description
Orbitals	calculate()
Vector	getEnergies() Returns the energies of the orbitals

Methods inherited from class java.lang.Object

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

Constructor Detail

OneElectronJob

public OneElectronJob(Orbitals orbitals)

Constructs a one electron job

Method Detail

getEnergies

public Vector getEnergies()

Returns the energies of the orbitals

calculate

public Orbitals calculate()