Package etomica.eam

Class PotentialEAM_LS

java.lang.Object

etomica.potential.Potential

etomica.potential.PotentialN

etomica.eam.PotentialEAM_LS

All Implemented Interfaces:

IPotential, IPotentialAtomic, PotentialSoft

public class PotentialEAM_LS
extends PotentialN
implements PotentialSoft

EAM (Embedded Atom Potential) potential with a lattice sum

Field Summary

Fields

Modifier and Type	Field	Description
protected double	a
protected Vector[]	a0
protected Boundary	boundary
protected double	c
protected CoordinateDefinition	coordinateDefinition
protected Vector	dr
protected Vector	dR
protected Vector	drtmp
protected Vector	dRtmp
protected double	eps
protected Vector[]	gradient
protected Vector	Lxyz
protected double	m
protected double	n
protected int[]	nShells
protected Vector	R1
protected Vector	R2
protected Vector	R3
protected double	rC1
protected double	rC2
protected Vector[]	rhograd
protected double[][]	secondder

Fields inherited from class etomica.potential.Potential

space

Constructor Summary

Constructors

Constructor	Description
PotentialEAM_LS(CoordinateDefinition coordinateDefinition, Space space, double n, double m, double eps, double a, double c, double rC, Vector[] a0)

Method Summary

Modifier and Type	Method	Description
double	energy(IAtomList atoms)	Returns the interaction energy between the given atoms.
double	getRange()	Returns the range over which the potential applies.
Vector[]	gradient(IAtomList atoms)	Returns the gradient of the potential as it applies to each atom in the given AtomSet, indicating how the energy would change as the position of the first atom is varied.
Vector[]	gradient(IAtomList atoms, Tensor pressureTensor)	Returns the same gradient as gradient(AtomSet) and also adds in the contribution of the AtomSet to the pressureTensor.
void	setBox(Box box)	Informs the potential of the box on which it acts.
void	setRange(double rC)
double	virial(IAtomList atoms)

Methods inherited from interface etomica.potential.IPotential

nBody

Methods inherited from class java.lang.Object

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

Methods inherited from class etomica.potential.Potential

nBody

Field Detail

n

protected double n

m

protected double m

eps

protected double eps

a

protected double a

c

protected double c

rC1

protected double rC1

rC2

protected double rC2

boundary

protected Boundary boundary

dr

protected final Vector dr

dR

protected final Vector dR

gradient

protected Vector[] gradient

rhograd

protected Vector[] rhograd

secondder

protected double[][] secondder

Lxyz

protected final Vector Lxyz

drtmp

protected final Vector drtmp

dRtmp

protected final Vector dRtmp

R1

protected final Vector R1

R2

protected final Vector R2

R3

protected final Vector R3

nShells

protected final int[] nShells

a0

protected final Vector[] a0

coordinateDefinition

protected final CoordinateDefinition coordinateDefinition

Constructor Detail

PotentialEAM_LS

public PotentialEAM_LS(CoordinateDefinition coordinateDefinition,
                       Space space,
                       double n,
                       double m,
                       double eps,
                       double a,
                       double c,
                       double rC,
                       Vector[] a0)

Method Detail

getRange

public double getRange()

Description copied from interface: IPotential

Returns the range over which the potential applies. IAtoms with a greater separation do not interact.

Specified by:

getRange in interface IPotential

Specified by:

getRange in class Potential

setRange

public void setRange(double rC)

energy

public double energy(IAtomList atoms)

Description copied from class: Potential

Returns the interaction energy between the given atoms. There might be 0, 1, 2 or more atoms in the AtomSet.

Specified by:

energy in interface IPotentialAtomic

Specified by:

energy in class Potential

setBox

public void setBox(Box box)

Description copied from class: Potential

Informs the potential of the box on which it acts. Typically this requires at least that it update the nearestImageTransformer of its coordinatePair (if it uses one), e.g.: cPair.setNearestImageTransformer(box.boundary());

Specified by:

setBox in interface IPotential

Specified by:

setBox in class Potential

virial

public double virial(IAtomList atoms)

Specified by:

virial in interface PotentialSoft

gradient

public Vector[] gradient(IAtomList atoms)

Description copied from interface: PotentialSoft

Returns the gradient of the potential as it applies to each atom in the given AtomSet, indicating how the energy would change as the position of the first atom is varied. The method is allowed to return an array of Vectors with fewer elements than the number of atoms in the AtomSet.

Specified by:

gradient in interface PotentialSoft

Returns:

gradient

public Vector[] gradient(IAtomList atoms,
                         Tensor pressureTensor)

Description copied from interface: PotentialSoft

Returns the same gradient as gradient(AtomSet) and also adds in the contribution of the AtomSet to the pressureTensor. Their contribution is added to the given Tensor. This combined method exists for computational efficiency. Calculating the pressureTensor is generally trivial once the gradient is known but often requires intermediate information.

Specified by:

gradient in interface PotentialSoft