Package etomica.potential

Class P2EffectiveFeynmanHibbs

java.lang.Object

etomica.potential.P2EffectiveFeynmanHibbs

All Implemented Interfaces:

IPotential, IPotentialAtomic, Potential2Spherical

public class P2EffectiveFeynmanHibbs
extends java.lang.Object
implements Potential2Spherical

Effective 2 body potential approximating the quantum behavior of atomic interactions. R. P. Feynman and A. R. Hibbs, Quantum Mechanics and Path Integrals McGraw-Hill, New York, 1965 ; R. P. Feynman, Statistical Mechanics: Guillot B. and Guissani Y., "Quantum effects in simulated water by the Feynman­Hibbs approach," J. Chem Phys., 108 (1998) 10162

Field Summary

Fields

Modifier and Type	Field	Description
protected Boundary	boundary
protected Vector	dr
protected double	fac
protected double	mass
protected Potential2SoftSpherical	p2Classy
protected double	temperature

Constructor Summary

Constructors

Constructor	Description
P2EffectiveFeynmanHibbs(Space space, Potential2SoftSpherical p2Classical)

Method Summary

Modifier and Type	Method	Description
double	dudkT(double r2)
double	energy(IAtomList atoms)	Energy of the pair as given by the u(double) method
double	getRange()	Returns the range over which the potential applies.
static void	main(java.lang.String[] args)
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.
void	setMass(double m)	Sets the mass; we assume the reduced mass is m/2 (correct for particles with identical mass).
void	setTemperature(double temperature)
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

p2Classy

protected final Potential2SoftSpherical p2Classy

dr

protected final Vector dr

boundary

protected Boundary boundary

temperature

protected double temperature

mass

protected double mass

fac

protected double fac

Constructor Detail

P2EffectiveFeynmanHibbs

public P2EffectiveFeynmanHibbs(Space space,
                               Potential2SoftSpherical p2Classical)

Method Detail

nBody

public int nBody()

Description copied from interface: IPotential

The number of atoms on which the potential depends.

Specified by:

nBody in interface IPotential

setTemperature

public void setTemperature(double temperature)

setMass

public void setMass(double m)

Sets the mass; we assume the reduced mass is m/2 (correct for particles with identical mass).

energy

public double energy(IAtomList atoms)

Energy of the pair as given by the u(double) method

Specified by:

energy in interface IPotentialAtomic

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.

dudkT

public double dudkT(double r2)

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

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

main

public static void main(java.lang.String[] args)