Package etomica.potential

Class P2HeSimplified

java.lang.Object

etomica.potential.Potential

etomica.potential.Potential2

etomica.potential.Potential2SoftSpherical

etomica.potential.P2HeSimplified

All Implemented Interfaces:

IPotential, IPotentialAtomic, Potential2Soft, Potential2Spherical, PotentialSoft

public class P2HeSimplified
extends Potential2SoftSpherical

Simplified pair potential for Helium. The potential has the form of an exponential-6 model with an additional r^-10 term.

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
class	P2HeSimplified.P2HeQFH	This inner class can calculates the Feynman-Hibbs semiclassical approximation for the potential.
class	P2HeSimplified.P2HeTI

Field Summary

Fields

Modifier and Type	Field	Description
protected double	A0
protected double	A1
protected double	A2
protected double	A3
protected double	sigmaHC2
static boolean	useC10

Fields inherited from class etomica.potential.Potential

space

Fields inherited from class etomica.potential.Potential2SoftSpherical

boundary, dr, gradient

Constructor Summary

Constructors

Constructor	Description
P2HeSimplified(Space space)

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.
double	getA(int i)	Returns the ith parameter value u = A0 * exp(-A1*r) - A2/r^6 - A3/r^X where X = 10 if useC10 is true, X=8 otherwise
P2HeSimplified.P2HeQFH	makeQFH(double temperature)
P2HeSimplified.P2HeTI	makeTI(double temperature)
void	setA(int i, double a)	Sets the ith parameter value u = A0 * exp(-A1*r) - A2/r^6 - A3/r^X where X = 10 if useC10 is true, X=8 otherwise
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

useC10

public static final boolean useC10

See Also:

Constant Field Values

A0

protected double A0

A1

protected double A1

A2

protected double A2

A3

protected double A3

sigmaHC2

protected final double sigmaHC2

See Also:

Constant Field Values

Constructor Detail

P2HeSimplified

public P2HeSimplified(Space space)

Method Detail

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 P2HeSimplified.P2HeQFH makeQFH(double temperature)

makeTI

public P2HeSimplified.P2HeTI makeTI(double temperature)

setA

public void setA(int i,
                 double a)

Sets the ith parameter value u = A0 * exp(-A1*r) - A2/r^6 - A3/r^X where X = 10 if useC10 is true, X=8 otherwise

getA

public double getA(int i)

Returns the ith parameter value u = A0 * exp(-A1*r) - A2/r^6 - A3/r^X where X = 10 if useC10 is true, X=8 otherwise