Package etomica.potential

Class P3CPSNonAdditiveHe

java.lang.Object

etomica.potential.Potential

etomica.potential.P3CPSNonAdditiveHe

All Implemented Interfaces:

IPotential, IPotentialAtomic, IPotentialAtomicMultibody, PotentialSoft

public class P3CPSNonAdditiveHe
extends Potential
implements PotentialSoft, IPotentialAtomicMultibody

Ab initio non-additive trimer potential for He developed by Cencek, Patkowski, and Szalewicz JCP 131 064105 2009.

Field Summary

Fields

Modifier and Type	Field	Description
protected double[][][]	A
protected double[][][]	alpha
protected double[][][]	beta3
protected static double	beta3_111
protected static double	beta3_112
protected static double	beta3_113
protected static double	beta3_122
protected static double	beta3_222
protected double[][][][]	beta4211
protected static double	beta4211_1112
protected static double	beta4211_1121
protected static double	beta4211_2111
protected double[][][][]	beta4220
protected static double	beta4220_1111
protected static double	beta4220_1211
protected static double	beta4220_2111
static boolean	bigAngle
protected Boundary	boundary
protected double[][]	cos1m2ThetaDiff
protected double[][]	cos2ThetaDiff
protected double[][]	cosNTheta
protected double[][]	cosThetaDiff
protected double[][]	cosThetaSum
protected Vector	drAB
protected Vector	drAC
protected Vector	drBC
protected Vector[]	gradient
protected double[][]	Rpow
protected double	sigma
protected double[]	sinTheta
boolean	verbose
protected double[][][]	Z3
protected static double	Z3_111
protected static double	Z3_112
protected static double	Z3_113
protected static double	Z3_122
protected static double	Z3_222
protected double[][][][]	Z4211
protected static double	Z4211_1112
protected static double	Z4211_1121
protected static double	Z4211_2111
protected double[][][][]	Z4220
protected static double	Z4220_1111
protected static double	Z4220_1211
protected static double	Z4220_2111

Fields inherited from class etomica.potential.Potential

space

Constructor Summary

Constructors

Constructor	Description
P3CPSNonAdditiveHe(Space space)
P3CPSNonAdditiveHe(Space space, double sigma)

Method Summary

Modifier and Type	Method	Description
protected double	doSum112(double[] R1pow, double[] R2pow, double[] R3pow, double[] cosNTheta3, double cosThetaDiff12)
protected double	doSum113(double[] R1, double[] R2, double[] R3, double[] cosNTheta3, double cosThetaDiff12)
protected double	doSum122(double[] R1pow, double[] R2pow, double[] R3pow, double[] cosNTheta2, double cosThetaDiff13, double cos2ThetaDiff13)
protected double	doSum644(double[] R1, double[] R2, double[] R3, double[] cosNTheta3, double cosThetaSum12, double cosThetaDiff12, double cos1m2ThetaDiff31, double cos1m2ThetaDiff32)
protected double	doSum660(double[] R1, double[] R2, double cosTheta1)
protected double	doSum734(double[] R1, double[] R2, double[] R3, double[] cosNTheta1, double cosThetaSum23, double cosThetaDiff23, double cos1m2Theta13, double cos1m2Theta12)
protected double	doSum770(double[] R1, double[] R2, double[] cosNTheta1)
protected double	doSum833(double[] R1, double[] R2, double[] R3, double cos2Theta3, double cos2Theta1, double cos2Theta2)
protected double	doSum860(double[] R1, double[] R2, double cosTheta1)
double	energy(double[] r2)	Returns the energy for a configuration of atoms having the given pair separations (squared distances).
protected double	energy(double RAB, double RAC, double RBC, double costhetaA, double costhetaB, double costhetaC)
double	energy(IAtomList atomSet)	Returns the interaction energy between the given atoms.
double	getD(double beta, double RXY, int nXY)
double	getRange()	Returns the range over which the potential applies.
Vector[]	gradient(IAtomList atoms)	Returns the gradient of the potential as it applies to each atom in the given AtomSet, indicating how the energy would change as the position of the first atom is varied.
Vector[]	gradient(IAtomList atoms, Tensor pressureTensor)	Returns the same gradient as gradient(AtomSet) and also adds in the contribution of the AtomSet to the pressureTensor.
double	legendreP(int i, double x)
static void	main(java.lang.String[] args)
void	setA()
void	setAlpha()
void	setBox(Box box)	Informs the potential of the box on which it acts.
void	setNullRegionMethod(int nullRegionMethod)
double	virial(IAtomList atoms)

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

Field Detail

drAB

protected final Vector drAB

drAC

protected final Vector drAC

drBC

protected final Vector drBC

boundary

protected Boundary boundary

gradient

protected final Vector[] gradient

bigAngle

public static boolean bigAngle

alpha

protected final double[][][] alpha

A

protected final double[][][] A

beta3

protected final double[][][] beta3

Z3

protected final double[][][] Z3

beta4220

protected final double[][][][] beta4220

Z4220

protected final double[][][][] Z4220

beta4211

protected final double[][][][] beta4211

Z4211

protected final double[][][][] Z4211

Rpow

protected final double[][] Rpow

cosNTheta

protected final double[][] cosNTheta

sinTheta

protected final double[] sinTheta

cosThetaDiff

protected final double[][] cosThetaDiff

cos2ThetaDiff

protected final double[][] cos2ThetaDiff

cos1m2ThetaDiff

protected final double[][] cos1m2ThetaDiff

cosThetaSum

protected final double[][] cosThetaSum

Z3_111

protected static final double Z3_111

See Also:

Constant Field Values

Z3_112

protected static final double Z3_112

See Also:

Constant Field Values

Z3_113

protected static final double Z3_113

See Also:

Constant Field Values

Z3_122

protected static final double Z3_122

See Also:

Constant Field Values

Z3_222

protected static final double Z3_222

See Also:

Constant Field Values

Z4220_1111

protected static final double Z4220_1111

See Also:

Constant Field Values

Z4220_1211

protected static final double Z4220_1211

See Also:

Constant Field Values

Z4220_2111

protected static final double Z4220_2111

See Also:

Constant Field Values

Z4211_1112

protected static final double Z4211_1112

See Also:

Constant Field Values

Z4211_1121

protected static final double Z4211_1121

See Also:

Constant Field Values

Z4211_2111

protected static final double Z4211_2111

See Also:

Constant Field Values

beta3_111

protected static final double beta3_111

See Also:

Constant Field Values

beta3_112

protected static final double beta3_112

See Also:

Constant Field Values

beta3_113

protected static final double beta3_113

See Also:

Constant Field Values

beta3_122

protected static final double beta3_122

See Also:

Constant Field Values

beta3_222

protected static final double beta3_222

See Also:

Constant Field Values

beta4211_1112

protected static final double beta4211_1112

See Also:

Constant Field Values

beta4211_1121

protected static final double beta4211_1121

See Also:

Constant Field Values

beta4211_2111

protected static final double beta4211_2111

See Also:

Constant Field Values

beta4220_1111

protected static final double beta4220_1111

See Also:

Constant Field Values

beta4220_1211

protected static final double beta4220_1211

See Also:

Constant Field Values

beta4220_2111

protected static final double beta4220_2111

See Also:

Constant Field Values

verbose

public boolean verbose

sigma

protected final double sigma

Constructor Detail

P3CPSNonAdditiveHe

public P3CPSNonAdditiveHe(Space space)

P3CPSNonAdditiveHe

public P3CPSNonAdditiveHe(Space space,
                          double sigma)

Method Detail

setBox

public void setBox(Box box)

Description copied from class: Potential

Informs the potential of the box on which it acts. Typically this requires at least that it update the nearestImageTransformer of its coordinatePair (if it uses one), e.g.: cPair.setNearestImageTransformer(box.boundary());

Specified by:

setBox in interface IPotential

Specified by:

setBox in class Potential

setNullRegionMethod

public void setNullRegionMethod(int nullRegionMethod)

energy

public double energy(IAtomList atomSet)

Description copied from class: Potential

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

Specified by:

energy in class Potential

energy

public double energy(double[] r2)

Description copied from interface: IPotentialAtomicMultibody

Returns the energy for a configuration of atoms having the given pair separations (squared distances). The pairs are listed in the order 0-1, 0-2... 0-n, 1-2...1-n, 2-3...

Specified by:

energy in interface IPotentialAtomicMultibody

energy

protected double energy(double RAB,
                        double RAC,
                        double RBC,
                        double costhetaA,
                        double costhetaB,
                        double costhetaC)

doSum112

protected double doSum112(double[] R1pow,
                          double[] R2pow,
                          double[] R3pow,
                          double[] cosNTheta3,
                          double cosThetaDiff12)

doSum122

protected double doSum122(double[] R1pow,
                          double[] R2pow,
                          double[] R3pow,
                          double[] cosNTheta2,
                          double cosThetaDiff13,
                          double cos2ThetaDiff13)

doSum113

protected double doSum113(double[] R1,
                          double[] R2,
                          double[] R3,
                          double[] cosNTheta3,
                          double cosThetaDiff12)

doSum660

protected double doSum660(double[] R1,
                          double[] R2,
                          double cosTheta1)

doSum734

protected double doSum734(double[] R1,
                          double[] R2,
                          double[] R3,
                          double[] cosNTheta1,
                          double cosThetaSum23,
                          double cosThetaDiff23,
                          double cos1m2Theta13,
                          double cos1m2Theta12)

doSum644

protected double doSum644(double[] R1,
                          double[] R2,
                          double[] R3,
                          double[] cosNTheta3,
                          double cosThetaSum12,
                          double cosThetaDiff12,
                          double cos1m2ThetaDiff31,
                          double cos1m2ThetaDiff32)

doSum833

protected double doSum833(double[] R1,
                          double[] R2,
                          double[] R3,
                          double cos2Theta3,
                          double cos2Theta1,
                          double cos2Theta2)

doSum770

protected double doSum770(double[] R1,
                          double[] R2,
                          double[] cosNTheta1)

doSum860

protected double doSum860(double[] R1,
                          double[] R2,
                          double cosTheta1)

getD

public double getD(double beta,
                   double RXY,
                   int nXY)

legendreP

public double legendreP(int i,
                        double x)

setAlpha

public void setAlpha()

setA

public void setA()

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

Specified by:

getRange in class Potential

gradient

public Vector[] gradient(IAtomList atoms)

Description copied from interface: PotentialSoft

Returns the gradient of the potential as it applies to each atom in the given AtomSet, indicating how the energy would change as the position of the first atom is varied. The method is allowed to return an array of Vectors with fewer elements than the number of atoms in the AtomSet.

Specified by:

gradient in interface PotentialSoft

Returns:

gradient

public Vector[] gradient(IAtomList atoms,
                         Tensor pressureTensor)

Description copied from interface: PotentialSoft

Returns the same gradient as gradient(AtomSet) and also adds in the contribution of the AtomSet to the pressureTensor. Their contribution is added to the given Tensor. This combined method exists for computational efficiency. Calculating the pressureTensor is generally trivial once the gradient is known but often requires intermediate information.

Specified by:

gradient in interface PotentialSoft

virial

public double virial(IAtomList atoms)

Specified by:

virial in interface PotentialSoft

main

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