P2CO2Hellmann

java.lang.Object
- etomica.models.co2.P2CO2Hellmann

All Implemented Interfaces:

IPotential, IPotentialAtomic, IPotentialTorque, PotentialSoft
```
public class P2CO2Hellmann
extends java.lang.Object
implements IPotentialTorque
```
Ab initio potential for CO2-CO2 developed by R. Hellmann. http://dx.doi.org/10.1016/j.cplett.2014.08.057

Nested Class Summary

Nested Classes
Modifier and Type Class Description

class P2CO2Hellmann.P2CO2SC

static class P2CO2Hellmann.Parameters

Nested Classes
Modifier and Type	Class	Description
`class`	`P2CO2Hellmann.P2CO2SC`
`static class`	`P2CO2Hellmann.Parameters`

Field Summary

Fields
Modifier and Type	Field	Description
`protected double[][]`	`A`
`protected static double[]`	`AA`
`protected static double[]`	`AB`
`protected double[][]`	`alpha`
`protected static double[]`	`alphaA`
`protected static double[]`	`alphaB`
`protected double[][]`	`b`
`protected static double[]`	`bA`
`protected static double[]`	`bB`
`protected double[][]`	`C6`
`protected static double[]`	`C6A`
`protected static double[]`	`C6B`
`protected double[][]`	`C8`
`protected static double[]`	`C8A`
`protected static double[]`	`C8B`
`protected boolean`	`debug`
`protected Vector`	`drij`
`protected Vector[][]`	`gradientAndTorque`
`protected static double`	`mass`
`protected static int`	`nsites`
`protected double[]`	`pos`
`static double[]`	`posA`
`static double[]`	`posB`
`protected double[]`	`q`
`protected static double[]`	`qA`
`protected static double[]`	`qB`
`protected Vector`	`ri`
`protected Vector`	`rj`
`protected static int[]`	`siteID`
`protected Space`	`space`
`protected Vector`	`torque`

Constructor Summary

Constructors
Constructor Description

P2CO2Hellmann(Space space, P2CO2Hellmann.Parameters param)

Constructors
Constructor	Description
`P2CO2Hellmann(Space space, P2CO2Hellmann.Parameters param)`

Method Summary

All Methods Static Methods Instance Methods Concrete Methods
Modifier and Type	Method	Description
`double`	`energy(IAtomList atoms)`	Returns the interaction energy between the given atoms.
`double`	`getPos(int idx)`
`double`	`getQ(int idx)`
`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.
`Vector[][]`	`gradientAndTorque(IAtomList atoms)`
`protected void`	`ijInit(double[] x, double[][] xx, Unit unit)`
`static void`	`main(java.lang.String[] args)`
`static void`	`main1(java.lang.String[] args)`
`P2CO2Hellmann.P2CO2SC`	`makeSemiclassical(double temperature)`
`int`	`nBody()`	The number of atoms on which the potential depends.
`void`	`setBox(Box box)`	Informs the potential of the box on which it acts so that it can properly consider the boundaries.
`double`	`virial(IAtomList atoms)`

Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

- Field Detail
  - posA
```
public static final double[] posA
```
  - posB
```
public static final double[] posB
```
  - qA
```
protected static final double[] qA
```
  - qB
```
protected static final double[] qB
```
  - siteID
```
protected static final int[] siteID
```
  - AA
```
protected static final double[] AA
```
  - AB
```
protected static final double[] AB
```
  - alphaA
```
protected static final double[] alphaA
```
  - alphaB
```
protected static final double[] alphaB
```
  - bA
```
protected static final double[] bA
```
  - bB
```
protected static final double[] bB
```
  - C6A
```
protected static final double[] C6A
```
  - C6B
```
protected static final double[] C6B
```
  - C8A
```
protected static final double[] C8A
```
  - C8B
```
protected static final double[] C8B
```
  - nsites
```
protected static final int nsites
```
    See Also:
    
    Constant Field Values
  - ri
```
protected final Vector ri
```
  - rj
```
protected final Vector rj
```
  - drij
```
protected final Vector drij
```
  - torque
```
protected final Vector torque
```
  - pos
```
protected final double[] pos
```
  - q
```
protected final double[] q
```
  - A
```
protected final double[][] A
```
  - alpha
```
protected final double[][] alpha
```
  - b
```
protected final double[][] b
```
  - C6
```
protected final double[][] C6
```
  - C8
```
protected final double[][] C8
```
  - space
```
protected final Space space
```
  - gradientAndTorque
```
protected final Vector[][] gradientAndTorque
```
  - mass
```
protected static final double mass
```
  - debug
```
protected boolean debug
```
- Constructor Detail
  - P2CO2Hellmann
```
public P2CO2Hellmann(Space space,
                     P2CO2Hellmann.Parameters param)
```
- Method Detail
  - getPos
```
public double getPos(int idx)
```
  - getQ
```
public double getQ(int idx)
```
  - ijInit
```
protected void ijInit(double[] x,
                      double[][] xx,
                      Unit unit)
```
  - virial
```
public double virial(IAtomList atoms)
```
    Specified by:
    
    virial in interface PotentialSoft
  - 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
  - gradientAndTorque
```
public Vector[][] gradientAndTorque(IAtomList atoms)
```
    Specified by:
    
    gradientAndTorque in interface IPotentialTorque
  - 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
  - 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
  - makeSemiclassical
```
public P2CO2Hellmann.P2CO2SC makeSemiclassical(double temperature)
```
  - main1
```
public static void main1(java.lang.String[] args)
```
  - main
```
public static void main(java.lang.String[] args)
```

Class P2CO2Hellmann

Nested Class Summary

Field Summary

Constructor Summary

Method Summary

Methods inherited from class java.lang.Object

Field Detail

posA

posB

qA

qB

siteID

AA

AB

alphaA

alphaB

bA

bB

C6A

C6B

C8A

C8B

nsites

ri

rj

drij

torque

pos

q

A

alpha

b

C6

C8

space

gradientAndTorque

mass

debug

Constructor Detail

P2CO2Hellmann

Method Detail

getPos

getQ

ijInit

virial

gradient

gradient

gradientAndTorque

energy

getRange

setBox

nBody

makeSemiclassical

main1

main