P2QChemInterpolated

java.lang.Object
- etomica.potential.Potential
- - etomica.potential.Potential2
  - - etomica.potential.Potential2SoftSpherical
    - - etomica.potential.P2QChemInterpolated

All Implemented Interfaces:

IPotential, IPotentialAtomic, Potential2Soft, Potential2Spherical, PotentialSoft
```
public class P2QChemInterpolated
extends Potential2SoftSpherical
```
Pair potential for argon interpolated from Q-Chem results. In this class, only the pair potential is valid, not the gradients, etc. I am unlikely to ever include those... To use this class, one must call initialize(), setDisp(), setSCF() If one sets disp to be true with setDisp(), one must also call setDampingParamters();

Nested Class Summary

Nested Classes
Modifier and Type Class Description

static class P2QChemInterpolated.DampingParams

Nested Classes
Modifier and Type	Class	Description
`static class`	`P2QChemInterpolated.DampingParams`

Field Summary

Fields
Modifier and Type	Field	Description
`protected int`	`a1`
`protected int`	`a2`
`protected int`	`basis`
`protected double[]`	`C10Data`
`protected double[]`	`C6Data`
`protected double[]`	`C8Data`
`protected boolean`	`dense`
`boolean`	`disp`
`protected boolean`	`fixedRvdw`
`protected static double`	`JPerHartree`
`protected static double`	`k`
`protected static double`	`Na`
`protected double[]`	`r2Data`
`protected double[]`	`RcData`
`protected double[]`	`rData`
`protected static double`	`Rvdw`
`protected double`	`RvdwF`
`boolean`	`scf`
`protected AkimaSpline`	`splineC10`
`protected AkimaSpline`	`splineC6`
`protected AkimaSpline`	`splineC8`
`protected AkimaSpline`	`splineRatio`
`protected AkimaSpline`	`splineRc`
`protected AkimaSpline`	`splineUSCF`
`double[]`	`theta`
`protected double[]`	`uSCFData`

Fields inherited from class etomica.potential.Potential
space

Fields inherited from class etomica.potential.Potential2SoftSpherical
boundary, dr, gradient

Constructor Summary

Constructors
Constructor Description

P2QChemInterpolated(Space space)

Constructors
Constructor	Description
`P2QChemInterpolated(Space space)`

Method Summary

All Methods Static Methods Instance Methods Concrete Methods
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.
`void`	`getData()`
`void`	`getSplines()`
`void`	`getTheta()`
`double`	`getUDisp(double r)`
`double`	`getUSCF(double r)`
`void`	`initialize()`
`static void`	`main(java.lang.String[] args)`
`double[]`	`minimum(P2QChemInterpolated p2)`
`double`	`optimizeRvdwWMin(P2QChemInterpolated p2)`
`double`	`optimizeRvdwWuTT3757(P2QChemInterpolated p2)`
`void`	`setDampingParams(int a1, int a2, double Rvdw, int basis, boolean fixedRvdw)`	The energy u.
`void`	`setDisp(boolean disp)`
`void`	`setSCF(boolean scf)`
`double`	`u(double r2)`	The pair energy u(r^2) with no truncation applied.
`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

a1
```
protected int a1
```

a2
```
protected int a2
```

basis
```
protected int basis
```

RvdwF
```
protected double RvdwF
```

Rvdw
```
protected static double Rvdw
```

fixedRvdw
```
protected boolean fixedRvdw
```

disp
```
public boolean disp
```

scf
```
public boolean scf
```

k
```
protected static double k
```

JPerHartree
```
protected static double JPerHartree
```

Na
```
protected static double Na
```

dense
```
protected boolean dense
```

theta
```
public double[] theta
```

splineRatio
```
protected AkimaSpline splineRatio
```

splineUSCF
```
protected AkimaSpline splineUSCF
```

splineC6
```
protected AkimaSpline splineC6
```

splineC8
```
protected AkimaSpline splineC8
```

splineC10
```
protected AkimaSpline splineC10
```

splineRc
```
protected AkimaSpline splineRc
```

rData
```
protected double[] rData
```

uSCFData
```
protected double[] uSCFData
```

C6Data
```
protected double[] C6Data
```

C8Data
```
protected double[] C8Data
```

C10Data
```
protected double[] C10Data
```

RcData
```
protected double[] RcData
```

r2Data
```
protected double[] r2Data
```

Constructor Detail

P2QChemInterpolated

public P2QChemInterpolated(Space space)

Method Detail

setDampingParams

public void setDampingParams(int a1,
                             int a2,
                             double Rvdw,
                             int basis,
                             boolean fixedRvdw)

The energy u.

setDisp
```
public void setDisp(boolean disp)
```

setSCF
```
public void setSCF(boolean scf)
```

initialize
```
public void initialize()
```

u
```
public double u(double r2)
```
Description copied from interface: Potential2Spherical

The pair energy u(r^2) with no truncation applied.

Parameters:

r2 - the square of the distance between the particles.

getSplines
```
public void getSplines()
```

getUSCF
```
public double getUSCF(double r)
```

getUDisp
```
public double getUDisp(double r)
```

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

main

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

minimum

public double[] minimum(P2QChemInterpolated p2)

optimizeRvdwWMin

public double optimizeRvdwWMin(P2QChemInterpolated p2)

optimizeRvdwWuTT3757

public double optimizeRvdwWuTT3757(P2QChemInterpolated p2)

getTheta
```
public void getTheta()
```

getData
```
public void getData()
```

Class P2QChemInterpolated

Nested Class Summary

Field Summary

Fields inherited from class etomica.potential.Potential

Fields inherited from class etomica.potential.Potential2SoftSpherical

Constructor Summary

Method Summary

Methods inherited from interface etomica.potential.IPotential

Methods inherited from class java.lang.Object

Methods inherited from class etomica.potential.Potential

Methods inherited from class etomica.potential.Potential2SoftSpherical

Field Detail

a1

a2

basis

RvdwF

Rvdw

fixedRvdw

disp

scf

k

JPerHartree

Na

dense

theta

splineRatio

splineUSCF

splineC6

splineC8

splineC10

splineRc

rData

uSCFData

C6Data

C8Data

C10Data

RcData

r2Data

Constructor Detail

P2QChemInterpolated

Method Detail

setDampingParams

setDisp

setSCF

initialize

u

getSplines

getUSCF

getUDisp

du

d2u

uInt

main

minimum

optimizeRvdwWMin

optimizeRvdwWuTT3757

getTheta

getData