Package etomica.potential

Class P2HePCKLJS

java.lang.Object

etomica.potential.Potential

etomica.potential.Potential2

etomica.potential.Potential2SoftSpherical

etomica.potential.P2HePCKLJS

All Implemented Interfaces:

IPotential, IPotentialAtomic, Potential2Soft, Potential2Spherical, PotentialSoft

public class P2HePCKLJS
extends Potential2SoftSpherical

Ab initio pair potential for helium from Przybytek et al. (2010) Phys. Rev. Lett. 104, 183003. Potential is speciously negative at separations less than 0.3 a0. Second derivative (used for quadratic Feymann-Hibbs potential) goes through maximum at 0.2A~=0.4a0. We apply a hard core of 0.4 a0.

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
class	P2HePCKLJS.P2HeQFH	This inner class can calculates the Feynman-Hibbs semiclassical approximation for the potential.
class	P2HePCKLJS.P2HeTI

Field Summary

Fields

Modifier and Type	Field	Description
protected static double	a
protected double[]	A
protected double[]	aErr
protected static double	alpha
protected static double	b
protected double[]	B
protected double[]	C
protected static double	C6BO
protected double[]	cErr
protected double	errMult
protected static double	eta
protected double[]	P
protected double[]	Q
protected static double	sigmaHC

Fields inherited from class etomica.potential.Potential

space

Fields inherited from class etomica.potential.Potential2SoftSpherical

boundary, dr, gradient

Constructor Summary

Constructors

Constructor	Description
P2HePCKLJS(Space space)
P2HePCKLJS(Space space, double sigma)

Method Summary

Modifier and Type	Method	Description
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 r*du/dr.
static void	main(java.lang.String[] args)
P2HePCKLJS.P2HeQFH	makeQFH(double temperature)
P2HePCKLJS.P2HeTI	makeTI(double temperature)
void	setErrMulti(double newErrMult)
double	u(double r2)	The energy u.
double	uInt(double rC)	Integral used for corrections to 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

C

protected final double[] C

A

protected final double[] A

B

protected final double[] B

P

protected final double[] P

Q

protected final double[] Q

C6BO

protected static final double C6BO

See Also:

Constant Field Values

alpha

protected static final double alpha

See Also:

Constant Field Values

a

protected static final double a

See Also:

Constant Field Values

b

protected static final double b

See Also:

Constant Field Values

eta

protected static final double eta

See Also:

Constant Field Values

sigmaHC

protected static double sigmaHC

aErr

protected final double[] aErr

cErr

protected final double[] cErr

errMult

protected double errMult

Constructor Detail

P2HePCKLJS

public P2HePCKLJS(Space space)

P2HePCKLJS

public P2HePCKLJS(Space space,
                  double sigma)

Method Detail

setErrMulti

public void setErrMulti(double newErrMult)

u

public double u(double r2)

The energy u.

Parameters:

r2 - the square of the distance between the particles.

du

public double du(double r2)

The derivative r*du/dr.

Specified by:

du in interface Potential2Soft

Specified by:

du in class Potential2SoftSpherical

d2u

public double d2u(double r2)

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)

Integral used for corrections to potential truncation.

Specified by:

uInt in class Potential2SoftSpherical

makeQFH

public P2HePCKLJS.P2HeQFH makeQFH(double temperature)

makeTI

public P2HePCKLJS.P2HeTI makeTI(double temperature)

main

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