Package etomica.normalmode

Class HessianDB

java.lang.Object

etomica.simulation.Simulation

etomica.normalmode.HessianDB

public class HessianDB
extends Simulation

MC simulation of FCC soft-sphere model in 3D with tabulation of the collective-coordinate S-matrix. No graphic display of simulation.

Field Summary

Fields

Modifier and Type	Field	Description
Basis	basis
Basis	basisFCC
Boundary	boundary
Box	box
CoordinateDefinition	coordinateDefinition
IntegratorMC	integrator
protected double	latticeEnergy
MCMoveHarmonic	move
int[]	nCells
NormalModes	nm
PotentialMasterMonatomic	potentialMaster
Primitive	primitive
Primitive	primitiveUnitCell

Fields inherited from class etomica.simulation.Simulation

eventManager, random, seeds, space

Constructor Summary

Constructors

Constructor	Description
HessianDB(Space _space, int numAtoms, double density, double temperature, int exponent, java.lang.String filename)

Method Summary

Modifier and Type	Method	Description
Tensor3D	derivative2nd(Vector r, Potential2SoftSpherical potential)
static void	main(java.lang.String[] args)

Methods inherited from class java.lang.Object

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

Methods inherited from class etomica.simulation.Simulation

addBox, addSpecies, box, getBox, getBoxCount, getBoxes, getController, getEventManager, getIntegrator, getRandom, getRandomSeeds, getSpace, getSpecies, getSpeciesCount, getSpeciesList, makeBox, makeBox, makeUniqueElementSymbol, removeBox, setRandom, species

Field Detail

box

public Box box

boundary

public Boundary boundary

primitive

public Primitive primitive

primitiveUnitCell

public Primitive primitiveUnitCell

basis

public Basis basis

basisFCC

public Basis basisFCC

integrator

public IntegratorMC integrator

nCells

public int[] nCells

move

public MCMoveHarmonic move

coordinateDefinition

public CoordinateDefinition coordinateDefinition

potentialMaster

public PotentialMasterMonatomic potentialMaster

nm

public NormalModes nm

latticeEnergy

protected double latticeEnergy

Constructor Detail

HessianDB

public HessianDB(Space _space,
                 int numAtoms,
                 double density,
                 double temperature,
                 int exponent,
                 java.lang.String filename)

Method Detail

main

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

Parameters:

args -

derivative2nd

public Tensor3D derivative2nd(Vector r,
                              Potential2SoftSpherical potential)