Package etomica.potential

Class P2HePCKLJS.P2HeQFH

java.lang.Object

etomica.potential.P2HePCKLJS.P2HeQFH

All Implemented Interfaces:

IPotential, IPotentialAtomic, Potential2Spherical

Enclosing class:

P2HePCKLJS

public class P2HePCKLJS.P2HeQFH
extends java.lang.Object
implements Potential2Spherical

This inner class can calculates the Feynman-Hibbs semiclassical approximation for the potential. Results should be the same as using P2EffectiveFeynmanHibbs, but should be 2x faster, because u, du and d2u are not called. Much of the work is duplicated between those methods, and they are all computed at the same time in this class.

Field Summary

Fields

Modifier and Type	Field	Description
protected double	fac
protected double	mass
protected double	temperature

Constructor Summary

Constructors

Constructor	Description
P2HeQFH(double temperature)

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.
int	nBody()	The number of atoms on which the potential depends.
void	setBox(Box box)	Informs the potential of the box on which it acts so that it can properly consider the boundaries.
double	u(double r2)	The pair energy u(r^2) with no truncation applied.

Methods inherited from class java.lang.Object

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

Field Detail

temperature

protected final double temperature

mass

protected final double mass

See Also:

Constant Field Values

fac

protected double fac

Constructor Detail

P2HeQFH

public P2HeQFH(double temperature)

Method Detail

energy

public double energy(IAtomList atoms)

Description copied from interface: IPotentialAtomic

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

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

setBox

public void setBox(Box box)

Description copied from interface: IPotential

Informs the potential of the box on which it acts so that it can properly consider the boundaries.

Specified by:

setBox in interface IPotential

nBody

public int nBody()

Description copied from interface: IPotential

The number of atoms on which the potential depends.

Specified by:

nBody in interface IPotential

u

public double u(double r2)

Description copied from interface: Potential2Spherical

The pair energy u(r^2) with no truncation applied.

Specified by:

u in interface Potential2Spherical

Parameters:

r2 - the square of the distance between the particles.