Package etomica.potential

Class P2HydrogenPatkowskiIso

java.lang.Object

etomica.potential.Potential

etomica.potential.Potential2

etomica.potential.Potential2SoftSpherical

etomica.potential.P2HydrogenPatkowskiIso

All Implemented Interfaces:

IPotential, IPotentialAtomic, Potential2Soft, Potential2Spherical, PotentialSoft

public class P2HydrogenPatkowskiIso
extends Potential2SoftSpherical

Field Summary

Fields

Modifier and Type	Field	Description
protected static double[]	cdataIso
protected static double[]	cexIso
protected static double[]	cspIso

Fields inherited from class etomica.potential.Potential

space

Fields inherited from class etomica.potential.Potential2SoftSpherical

boundary, dr, gradient

Constructor Summary

Constructors

Constructor	Description
P2HydrogenPatkowskiIso(Space space)

Method Summary

Modifier and Type	Method	Description
protected double	d(int n, double beta, double r)
double	d2u(double r2)	The second derivative of the pair energy, times the square of the separation: r^2 d^2u/dr^2.
double	du(double r2)	The derivative of the pair energy, times the separation r: r du/dr.
static void	main(java.lang.String[] args)
double	u(double r2)	The pair energy u(r^2) with no truncation applied.
double	uInt(double rC)	Integral of the potential, used to evaluate corrections for potential truncation.

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

Methods inherited from class etomica.potential.Potential2SoftSpherical

energy, getRange, gradient, gradient, hyperVirial, integral, setBox, virial

Field Detail

cexIso

protected static final double[] cexIso

cspIso

protected static final double[] cspIso

cdataIso

protected static final double[] cdataIso

Constructor Detail

P2HydrogenPatkowskiIso

public P2HydrogenPatkowskiIso(Space space)

Method Detail

main

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

u

public double u(double r2)

Description copied from interface: Potential2Spherical

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

Parameters:

r2 - the square of the distance between the particles.

d

protected double d(int n,
                   double beta,
                   double r)

du

public double du(double r2)

Description copied from class: Potential2SoftSpherical

The derivative of the pair energy, times the separation r: r du/dr.

Specified by:

du in interface Potential2Soft

Specified by:

du in class Potential2SoftSpherical

d2u

public double d2u(double r2)

Description copied from class: Potential2SoftSpherical

The second derivative of the pair energy, times the square of the separation: r^2 d^2u/dr^2.

Specified by:

d2u in class Potential2SoftSpherical

uInt

public double uInt(double rC)

Description copied from class: Potential2SoftSpherical

Integral of the potential, used to evaluate corrections for potential truncation. Specifically, this is the integral from rC (the argument) to infinity of u(r) A r^(D-1), where D is the spatial dimension, and A is the area of a unit sphere in D dimensions. Normally, the long-range potential correction would be obtained by multiplying this quantity by the pair density nPairs/V, where nPairs is the number of pairs of atoms affected by this potential, and V is the volume they occupy.

Specified by:

uInt in class Potential2SoftSpherical