Package etomica.potential

Class P2HydrogenPatkowskiAtomic

java.lang.Object

etomica.potential.P2HydrogenPatkowskiAtomic

All Implemented Interfaces:

IPotential, IPotentialAtomic

public class P2HydrogenPatkowskiAtomic
extends java.lang.Object
implements IPotentialAtomic

Field Summary

Fields

Modifier and Type	Field	Description
protected Boundary	boundary
protected double[]	cdum
protected static double[]	cex
protected Vector	com0
protected Vector	com1
protected static double[]	csp
protected Vector	dr
protected double[]	elong
protected double[]	f
java.io.FileWriter	file
protected Vector	hh0
protected Vector	hh1
protected static int	irpowex
protected static int	irpowsp
protected static int	lcex
protected static int	lcsp
protected int[][]	ldum
protected static int[][]	lex
protected static int	llex
protected static int	llsp
protected static int[][]	lsp
protected int[][]	max_l
protected static int	n_max
protected static int	n_min
protected Vector	n0
protected Vector	n1
protected static int	nex
protected static int	nsp
protected double[][]	p
protected double[][]	p1
protected double[][]	p2
protected boolean	print
protected static double	rMin
protected double[]	rr
protected double[]	rrlong
protected double[][][][]	Vnlll
protected double[][][][]	w3j
protected static double[][]	xPos

Constructor Summary

Constructors

Constructor	Description
P2HydrogenPatkowskiAtomic(Space space)

Method Summary

Modifier and Type	Method	Description
protected double	al1l2l0(int l1, int l2, int l, double th1, double th2, double phi)
protected double	asymp(double R, double th1, double th2, double phi)
protected double	BishopPipin(double R, double dth1, double dth2, double dphi)
protected double	cgc(int j1, int m1, int j2, int m2, int j, int m, int ind3j)
protected double	d(int n, double beta, double r)
protected double	dd(int n, double b, double r)
double	energy(IAtomList atoms)	Returns the interaction energy between the given atoms.
protected void	fct(int nmax)
protected void	fill_Vlongdata()
protected void	fill3j(int l1max, int l2max, int lmax)
double	getRange()	Returns the range over which the potential applies.
protected void	longH2H2(double R, double th1, double th2, double phi, double[] elong)
int	nBody()	The number of atoms on which the potential depends.
protected void	plmrb(double[][] p, double x, int lmax)
protected double	potentot(double r, double th1, double th2, double phi)
void	setBox(Box box)	Informs the potential of the box on which it acts so that it can properly consider the boundaries.
double	vH2H2(double R, double th1, double th2, double phi)

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Detail

n_min

protected static final int n_min

See Also:

Constant Field Values

n_max

protected static final int n_max

See Also:

Constant Field Values

llex

protected static final int llex

See Also:

Constant Field Values

lcex

protected static final int lcex

See Also:

Constant Field Values

llsp

protected static final int llsp

See Also:

Constant Field Values

lcsp

protected static final int lcsp

See Also:

Constant Field Values

nex

protected static final int nex

See Also:

Constant Field Values

irpowex

protected static final int irpowex

See Also:

Constant Field Values

nsp

protected static final int nsp

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Constant Field Values

irpowsp

protected static final int irpowsp

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Constant Field Values

lex

protected static final int[][] lex

lsp

protected static final int[][] lsp

ldum

protected final int[][] ldum

cex

protected static final double[] cex

csp

protected static final double[] csp

cdum

protected final double[] cdum

f

protected final double[] f

w3j

protected final double[][][][] w3j

max_l

protected final int[][] max_l

Vnlll

protected final double[][][][] Vnlll

rrlong

protected final double[] rrlong

p

protected final double[][] p

p1

protected final double[][] p1

p2

protected final double[][] p2

rr

protected final double[] rr

elong

protected final double[] elong

boundary

protected Boundary boundary

rMin

protected static final double rMin

See Also:

Constant Field Values

dr

protected final Vector dr

com0

protected final Vector com0

com1

protected final Vector com1

hh0

protected final Vector hh0

hh1

protected final Vector hh1

n0

protected final Vector n0

n1

protected final Vector n1

xPos

protected static double[][] xPos

print

protected boolean print

file

public java.io.FileWriter file

Constructor Detail

P2HydrogenPatkowskiAtomic

public P2HydrogenPatkowskiAtomic(Space space)

Method Detail

vH2H2

public double vH2H2(double R,
                    double th1,
                    double th2,
                    double phi)

asymp

protected double asymp(double R,
                       double th1,
                       double th2,
                       double phi)

d

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

dd

protected double dd(int n,
                    double b,
                    double r)

potentot

protected double potentot(double r,
                          double th1,
                          double th2,
                          double phi)

fill3j

protected void fill3j(int l1max,
                      int l2max,
                      int lmax)

plmrb

protected void plmrb(double[][] p,
                     double x,
                     int lmax)

fct

protected void fct(int nmax)

cgc

protected double cgc(int j1,
                     int m1,
                     int j2,
                     int m2,
                     int j,
                     int m,
                     int ind3j)

al1l2l0

protected double al1l2l0(int l1,
                         int l2,
                         int l,
                         double th1,
                         double th2,
                         double phi)

longH2H2

protected void longH2H2(double R,
                        double th1,
                        double th2,
                        double phi,
                        double[] elong)

fill_Vlongdata

protected void fill_Vlongdata()

BishopPipin

protected double BishopPipin(double R,
                             double dth1,
                             double dth2,
                             double dphi)

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

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

nBody

public int nBody()

Description copied from interface: IPotential

The number of atoms on which the potential depends.

Specified by:

nBody in interface IPotential

energy

public double energy(IAtomList atoms)

Description copied from interface: IPotentialAtomic

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