| Interface | Description |
|---|---|
| CoordinateDefinitionHSDimer.IntegerFunction | |
| IAPIPotential |
Preliminary interface for proposed IPotential interface
|
| LatticeSumMolecularCrystal.AtomicTensorAtomicPair | |
| NormalModes |
Provides information about all the normal modes for a periodic system.
|
| WaveVectorFactory |
Interface for a class the returns the appropriate wave vectors for a box
and primitive
|
| Class | Description |
|---|---|
| ArrayA2B |
Reads a file containing n mxm matrices as ASCII and serializes them to
another file.
|
| ArrayB2A |
Reads a file containing n mxm matrices as (serialized) binary data and
writes them to another file as text (ASCII).
|
| ArrayReader1D |
Reads in lots of 1D arrays from a file.
|
| ArrayReader2D |
Reads in lots of 2D arrays from a file.
|
| BasisBigCell | |
| BoltzmannProcessor |
DataProcessor that returns the Boltzmann factor of the incoming energy.
|
| CalcHarmonicA |
Convenience class to calculate the Helmholtz free energy based on the
normal mode description of the system with harmonic springs governing the
system's exploration of the modes.
|
| CalcJacobian |
Class that calculates the dq/dx Jacobian.
|
| ConformationHSDimer |
Conformation for HS Dimer
|
| CoordinateDefinition |
An abstract class that defines the real-space generalized coordinates that are
summed (over molecules) to form collective coordinates (from which normal
coordinates are determined).
|
| CoordinateDefinition.BasisCell | |
| CoordinateDefinition.SiteSource | |
| CoordinateDefinitionHSDimer |
CoordinateDefinition implementation for HS Dimer.
|
| CoordinateDefinitionLeaf |
CoordinateDefinition implementation for monatomic molecules that are simply
leaf atoms.
|
| CoordinateDefinitionLeafSuperBox | |
| CoordinateDefinitionMolecule |
CoordinateDefinition implementation for molecules.
|
| CoordinateDefinitionMolecule.MoleculeSiteSource | |
| CoordinateDefinitionMoleculeVolumeFluctuation |
CoordinateDefinition implementation for molecules.
|
| CoordinateDefinitionMoleculeVolumeFluctuation.MoleculeSiteSource | |
| DataProcessorBoltzmannFactor | |
| DataProcessorSum |
DataProcessor that sends on the sum of the incoming data values as a scalar.
|
| DataSourceAvgPressure |
Averages the measured pressures for various N.
|
| DataSourceAvgPressure2 |
Computes pressure from the grand canonical route based on measured free
energy differences and simulation parameters.
|
| DataSourceFE |
Free energy data source that computes free energy differences based on
overlap sampling performed by an MCMoveOverlapListener.
|
| DataSourceFEHistogram |
Returns a histogram of # of atoms based on free energy results and the given
chemical potential.
|
| DataSourceImposedFEFit |
Like DataSourceFEHistogram, returns a probability histogram for N based on
free energies.
|
| DataSourceImposedFEHistogram |
This is a strange creature...
|
| DataSourceMuRoot |
Datasource that returns an estimate of mu based on thermodynamic
self-consistency of pressure measurements and defect free energies.
|
| DataSourceMuRoot1 |
Datasource that returns an estimate of mu based on thermodynamic
self-consistency of pressure measurements and defect free energies.
|
| DataSourceMuRootPMatch |
Datasource that returns an estimate of mu based on thermodynamic
self-consistency of pressure measurements and defect free energies.
|
| DataSourcePMu |
DataSource that returns P2-P1 or mu-mu* as a function of mu.
|
| DataSourcePN |
DataSource that returns measured pressure as a function of N
|
| DeviceCellNum3DSlider | |
| DeviceCellNumXYSlider | |
| DeviceEigenvaluesSlider | |
| DeviceWaveVectorSlider | |
| HarmonicCrystal |
Properties of a system of monatomic molecules occupying a lattice and interacting according
to a spherically-symmetric pair potential.
|
| HarmonicCrystalSoftSphereBCC |
Properties of a system of monatomic molecules occupying a lattice and interacting according
to a soft-sphere spherically-symmetric pair potential.
|
| HarmonicCrystalSoftSphereFCC |
Properties of a system of monatomic molecules occupying a lattice and interacting according
to a soft-sphere spherically-symmetric pair potential.
|
| HarmonicCrystalSoftSphereHCP |
Properties of a system of monatomic molecules occupying a lattice and interacting according
to a soft-sphere spherically-symmetric pair potential.
|
| HarmonicCrystalSsFccNxy |
Properties of a system of monatomic molecules occupying a lattice and
interacting according to a spherically-symmetric pair potential.
|
| HarmonicCrystalSsFccNxy.Params | |
| HessianDB |
MC simulation of FCC soft-sphere model in 3D with tabulation of the
collective-coordinate S-matrix.
|
| HessianFromFile |
MC simulation of FCC soft-sphere model in 3D with tabulation of the
collective-coordinate S-matrix.
|
| HSDimerNPT |
NPT simulation for hard sphere solid using an MCMove that does coordinate
scaling with volume changes.
|
| HSDimerNPT.HSMD3DParameters | |
| HSNPT |
NPT simulation for hard sphere solid using an MCMove that does coordinate
scaling with volume changes.
|
| HSNPT.ActionSummer | |
| HSNPT.ColorSchemeDisplacement | |
| HSNPT.HSMD3DParameters | |
| HSNPT.MyAgent | |
| HTTPSoftSphereApplet |
Applet to illustrate HTTP method
|
| HTTPSoftSphereApplet.Applet | |
| HTTPSoftSphereApplet.SimOverlapTPSSParams | |
| HTTPSoftSphereSim |
Applet to illustrate HTTP method
|
| IntegratorHardMDMC |
Custom DMD integrator that handles hybrid simulations with
insertion/deletions.
|
| IntegratorHarmonic |
Integrator that is used for the harmonic osciallating system
|
| LatticeSumMolecularCrystal | |
| LJVacancyMin | |
| LJVacancyMin.SimOverlapParam |
Inner class for parameters understood by the HSMD3D constructor
|
| MCMoveAtomCoupled |
Standard Monte Carlo atom-displacement trial move.
|
| MCMoveAtomCoupledBennet |
Standard Monte Carlo atom-displacement trial move.
|
| MCMoveAtomCoupledUmbrella |
Standard Monte Carlo atom-displacement trial move.
|
| MCMoveAtomSuperBox |
Standard Monte Carlo atom-displacement trial move.
|
| MCMoveEinsteinCrystal |
MC move whose purpose in life is to sample an Einstein crystal.
|
| MCMoveHarmonic | |
| MCMoveHarmonicEin |
MC move whose purpose in life is to sample a system whose energy is a
combination of normal mode contributions and Einstein crystal
contributions.
|
| MCMoveHarmonicStep |
MCMove that performs random displacements in the harmonic coordinates for
the k=0 wave vector.
|
| MCMoveMoleculeCoupled |
Standard Monte Carlo molecule-displacement trial move.
|
| MCMovePhaseAngle | |
| MCMoveRotateMoleculePhiTheta | |
| MCMoveSingleMode |
A Monte Carlo move which selects each individual modes to move
the atoms accordingly
|
| MCMoveVolumeMonoclinic |
Standard Monte Carlo volume-change move for simulations in the NPT ensemble.
|
| MCMoveVolumeMonoclinicAngle |
Standard Monte Carlo volume-change move for simulations in the NPT ensemble.
|
| MCMoveVolumeMonoclinicScaled |
Monte Carlo volume-change move for simulations of crystalline solids in the
NPT ensemble (molecular model).
|
| MCMoveVolumeSolid |
Monte Carlo volume-change move for simulations of crystalline solids in the
NPT ensemble.
|
| MCMoveVolumeSolidNPTMolecular |
Monte Carlo volume-change move for simulations of crystalline solids in the
NPT ensemble (molecular model).
|
| MCMoveVolumeSolidNPTMolecularOriented |
Class which handles orientation of linear molecules during volume change
trials.
|
| MCMoveWV | |
| MeterAPIPotentialEnergy |
Meter that returns the potential energy using an IAPIPotential.
|
| MeterAtomicDisplacement |
Calculates the average atomic displacement from their lattice sites
|
| MeterBoltzmann |
Meter used for overlap sampling in the target-sampled system.
|
| MeterBoltzmannHarmonic |
Meter used for overlap sampling in the harmonic-sampled system.
|
| MeterBoltzmannHTTP |
Same as TargetTP class but is used by MethodBoltzmannHTTP
It is to illustrate the idea of HTTP method.
|
| MeterBoltzmannTarget |
Meter used for overlap sampling in the target-sampled system.
|
| MeterDADB | |
| MeterDDP |
Meter that measures the overlap averages for perturbing from a solid at one
density into other densities.
|
| MeterDirectSamplingHarmonic |
Meter used for overlap sampling in the harmonic-sampled system.
|
| MeterDirectSamplingTarget |
Meter used for overlap sampling in the target-sampled system.
|
| MeterDisplacementMoleculeRMS | |
| MeterDisplacementRMS | |
| MeterDP |
Meter that measures the overlap averages for perturbing from a solid at one
density into other densities.
|
| MeterHarmonicCoordinate | |
| MeterHarmonicEnergy |
Meter that calculates the harmonic energy of a configuration given
eigenvectors and omegas corresponding to wave vectors.
|
| MeterHarmonicEnergyFromMove |
Meter that returns the harmonic energy from the MC move as a data source.
|
| MeterHarmonicSingleEnergy |
Meter that calculates the Boltzmann-factored harmonic energy of each normal mode for a
configuration given eigenvectors and omegas corresponding to wave vectors.
|
| MeterJacobian | |
| MeterMaxExpansion |
measures the maximum amount by which by which the HS diameter could increase
without causing overlap
|
| MeterNormalMode |
Calculates the S-matrix for a configuration.
|
| MeterOverlapSwitch |
Meter whose purpose in life is to measure the overlap between systems
defined by a combination of two energy meters.
|
| MeterPhiDeviation |
Meter that measures the average tilt angle (not the angle of average tilt!)
|
| MeterPlaneSlip |
Meter that measures the average tilt angle (not the angle of average tilt!)
|
| MeterPressureSuperBox |
Meter for evaluation of the soft-potential pressure in a box.
|
| MeterSamplingHarmonic |
Meter used for compute for the probability of the harmonic sampling
< e0 / (e1 + alpha * e0)>umb
|
| MeterSamplingTarget |
Meter used for compute for the probability of the target system sampling
< e1 / (e1 + alpha * e0)>umb
|
| MeterSolidDA |
Meter for evaluation of the soft-potential pressure in a box.
|
| MeterSolidDACut |
Meter for evaluation of the soft-potential pressure in a box.
|
| MeterSolidMirror |
Meter uses harmonically-mapped averages to compute properties and also
couples configurations with their mirror images to obtain cancellation
of error at very low temperatures.
|
| MeterSolidProps | |
| MeterSolidPropsLJ | |
| MeterTargetTP |
Meter that measures the overlap averages for perturbing from a solid at one
temperature into other the system at other temperatures.
|
| MeterThetaDeviation |
Meter that measures the average tilt angle (not the angle of average tilt!)
|
| MeterTilt |
Meter that measures the average tilt angle (not the angle of average tilt!)
|
| MeterTiltHistogram |
Meter that measures the average tilt angle (not the angle of average tilt!)
|
| MeterTiltRotation |
Meter that measures the average tilt angle (not the angle of average tilt!)
|
| MeterTiltRotationHistogram |
Meter that measures the average tilt angle (not the angle of average tilt!)
|
| MeterTiltRotationStdev |
Meter that measures the average tilt angle (not the angle of average tilt!)
|
| MeterWorkBennetHarmonic |
Meter used for direct sampling in the harmonic-sampled system.
|
| MeterWorkBennetTarget |
Meter used for direct sampling in the target-sampled system.
|
| MeterWorkHarmonicBennet |
Meter used for overlap sampling in the harmonic-sampled system.
|
| MeterWorkHarmonicPhaseSpace |
Meter used for overlap sampling in the harmonic-sampled system.
|
| MeterWorkHarmonicTargetandReweighting |
Meter used for overlap sampling in the harmonic-sampled system.
|
| MeterWorkHarmonicUmbrella |
Meter used for direct sampling in the harmonic-sampled system.
|
| MeterWorkTargetBennet |
Meter used for overlap sampling in the target-sampled system.
|
| MeterWorkTargetHarmonicandReweighting |
Meter used for overlap sampling in the target-sampled system.
|
| MeterWorkTargetPhaseSpace |
Meter used for overlap sampling in the target-sampled system.
|
| MeterWorkTargetUmbrella |
Meter used for direct sampling in the target-sampled system.
|
| MeterWorkUmbrellaHarmonic |
Meter used for direct sampling in the harmonic-sampled system.
|
| MeterWorkUmbrellaTarget |
Meter used for direct sampling in the target-sampled system.
|
| MinimizeHCP |
Determines c/a ratio of primitive vector lengths corresponding to the
minimum energy HCP structure.
|
| MinimizeHCP.SimOverlapParam |
Inner class for parameters understood by the HSMD3D constructor
|
| ModifierCells3D |
Modifier class that enables change of the number of cells in 2D
|
| ModifierXCells2D |
Modifier class that enables change of the number of cells in 2D
|
| ModifierYCells2D |
Modifier class that enables change of the number of cells in 2D
|
| NormalModeAnalysisDisplay1D | |
| NormalModeAnalysisDisplay1D.Applet | |
| NormalModeAnalysisDisplay1DGraphic | |
| NormalModeAnalysisDisplay1DGraphic.Applet | |
| NormalModeAnalysisDisplay2D |
Harmonic anaylsis for 2-D soft-sphere model
|
| NormalModeAnalysisDisplay2DGraphic | |
| NormalModeAnalysisDisplay2DGraphic.Applet | |
| NormalModeAnalysisDisplay3D | |
| NormalModeAnalysisDisplay3D.Applet | |
| NormalModeAnalysisDisplay3DGraphic |
Harmonic Oscillator 3D
|
| NormalModeAnalysisDisplay3DGraphic.Applet | |
| NormalModeEigenGetter | |
| NormalModes1DHR |
Normal-mode quantities for a 1-dimensional system of hard rods.
|
| NormalModes2D | |
| NormalModes3D | |
| NormalModesFromFile |
Provides normal-mode information as obtained from a file read at
construction.
|
| NormalModesMolecular |
Uses analysis of 2nd derivatives to compute the normal modes for a Bravais lattice with a basis,
occupied by atoms that interact with a simple, spherically-symmetric soft potential.
|
| NormalModesPotential |
Uses analysis of 2nd derivatives to compute the normal modes for a Bravais lattice with a basis,
occupied by atoms that interact with a simple, spherically-symmetric soft potential.
|
| NormalModesSoftSpherical |
Computes the normal modes for a Bravais lattice occupied by atoms that interact
with a simple, spherically-symmetric soft potential, using analysis of second
derivatives.
|
| NormalModesVariable | |
| P1Constraint | |
| P1ConstraintNbr | |
| P1ConstraintNbrHcp | |
| P2XOrder |
Hard potential that enforces ordering of the x-coordinates of the
pairs.
|
| PotentialCalculationEFSSP | |
| PotentialCalculationLJSP | |
| PotentialCalculationSolidSuper |
Sums the force on each iterated atom and adds it to the integrator agent
associated with the atom.
|
| PotentialCalculationSolidSuperCut |
Sums the force on each iterated atom and adds it to the integrator agent
associated with the atom.
|
| PotentialCalculationSolidSuperCutLS |
Sums the force on each iterated atom and adds it to the integrator agent
associated with the atom.
|
| SimBennet |
Simulation to sample Bennet's Overlap Region
|
| SimBennet.SimBennetParam | |
| SimCalcJ |
Simulation class of hard spheres in 1D or 3D that calculates the dq/dx
Jacobian.
|
| SimCalcS |
MD simulation of hard spheres in 1D or 3D with tabulation of the
collective-coordinate S-matrix.
|
| SimCalcSLJ |
MD simulation of hard spheres in 1D or 3D with tabulation of the
collective-coordinate S-matrix.
|
| SimCalcSMorse |
MC simulation of Morse model in 3D with tabulation of the
collective-coordinate S-matrix.
|
| SimCalcSSoftSphere2D |
MC simulation of FCC soft-sphere model in 2D with tabulation of the
collective-coordinate S-matrix.
|
| SimCalcSSoftSphereFCC |
MC simulation of FCC soft-sphere model in 3D with tabulation of the
collective-coordinate S-matrix.
|
| SimCalcSSoftSphereFCCSuperBox |
MC simulation of FCC soft-sphere model in 3D with tabulation of the
collective-coordinate S-matrix.
|
| SimEinStep1 |
Simulation that samples a composite energy function (soft sphere and
Einstein crystal) and perturbs into overlap regions shared by systems with
more or less soft sphere contributions.
|
| SimEinStep1.SimOverlapParam |
Inner class for parameters understood by the HSMD3D constructor
|
| SimEinStep1HCP |
Simulation that samples a composite energy function (soft sphere and
Einstein crystal) and perturbs into overlap regions shared by systems with
more or less soft sphere contributions.
|
| SimEinStep1HCP.SimOverlapParam |
Inner class for parameters understood by the HSMD3D constructor
|
| SimEinStep2 |
Simulation that samples a composite energy function (soft sphere and
Einstein crystal) and perturbs into overlap regions shared by systems with
more or less soft sphere contributions.
|
| SimEinStep2.MeterPotentialEnergyComposite | |
| SimEinStep2.SimOverlapParam |
Inner class for parameters understood by the HSMD3D constructor
|
| SimEinStep2HCP |
Simulation that samples a composite energy function (soft sphere and
Einstein crystal) and perturbs into overlap regions shared by systems with
more or less soft sphere contributions.
|
| SimEinStep2HCP.MeterPotentialEnergyComposite | |
| SimEinStep2HCP.SimOverlapParam |
Inner class for parameters understood by the HSMD3D constructor
|
| SimFluidSoftSphere |
MC simulation of soft-sphere fluid model
|
| SimHarmonic |
Simulation to sample harmonic potential
|
| SimHarmonicUmbrella |
Simulation to sample harmonic system and perturbing into
the umbrella sampling region
|
| SimHarmonicUmbrella.SimBennetParam | |
| SimHSMDVacancy |
Simple Lennard-Jones molecular dynamics simulation in 3D
|
| SimHSMDVacancy.HSMDVParams | |
| SimLJHTTISuper | |
| SimLJHTTISuper.SimOverlapParam |
Inner class for parameters understood by the HSMD3D constructor
|
| SimLJHTTISuperHCP |
Mapped averaging for LJ HCP with 2-atom basis.
|
| SimLJHTTISuperHCP.SimOverlapParam |
Inner class for parameters understood by the HSMD3D constructor
|
| SimLJHTTISuperHCP2 | |
| SimLJHTTISuperHCP2.SimOverlapParam |
Inner class for parameters understood by the HSMD3D constructor
|
| SimLJHTTISuperSFMD | |
| SimLJHTTISuperSFMD.SimOverlapParam |
Inner class for parameters understood by the HSMD3D constructor
|
| SimLJVacancy |
Simple Lennard-Jones molecular dynamics simulation in 3D
|
| SimLJVacancy.Applet | |
| SimLJVacancy.LJParams | |
| SimModesJ |
Simulation class of hard spheres in 1D or 3D that calculates the dq/dx
Jacobian.
|
| SimOverlap |
Simulation to run sampling with the hard sphere potential, but measuring
the harmonic potential based on normal mode data from a previous simulation.
|
| SimOverlap.SimOverlapParam |
Inner class for parameters understood by the HSMD3D constructor
|
| SimOverlapLJ |
Simulation to run sampling with the LJ potential, but measuring
the harmonic potential based on normal mode data from a previous simulation.
|
| SimOverlapLJ.SimOverlapParam |
Inner class for parameters understood by the HSMD3D constructor
|
| SimOverlapLJModule |
Main method that constructs an overlap sampling module to calculate the free
energy difference between a harmonic system and a lennard jones solid.
|
| SimOverlapLJModule.APIPotentialReference | |
| SimOverlapLJModule.APIPotentialTarget | |
| SimOverlapLJModule.MeterPotentialEnergyDifference | |
| SimOverlapLJModule.SimOverlapParam |
Inner class for parameters understood by the HSMD3D constructor
|
| SimOverlapModule |
Overlap sampling "module" to calculate free energy difference.
|
| SimOverlapSoftSphere |
Simulation to run sampling with the hard sphere potential, but measuring
the harmonic potential based on normal mode data from a previous simulation.
|
| SimOverlapSoftSphere.SimOverlapParam |
Inner class for parameters understood by the HSMD3D constructor
|
| SimOverlapSoftSphereDP |
Simulation to run density perturbation for soft spheres.
|
| SimOverlapSoftSphereDP.SimOverlapParam |
Inner class for parameters understood by the HSMD3D constructor
|
| SimOverlapSoftSphereEin |
Simulation that samples a composite energy function (soft sphere and
Einstein crystal) and perturbs into overlap regions shared by systems with
more or less soft sphere contributions.
|
| SimOverlapSoftSphereEin.MeterPotentialEnergyComposite | |
| SimOverlapSoftSphereEin.SimOverlapParam |
Inner class for parameters understood by the HSMD3D constructor
|
| SimOverlapSoftSphereEinHarm |
Overlap sampling simulation whose target system has a composite energy
function (soft sphere and Einstein crystal) and whose reference system is
defined by (harmonically coupled) normal modes and Einstein crystal.
|
| SimOverlapSoftSphereEinHarm.MeterPotentialEnergyComposite | |
| SimOverlapSoftSphereEinHarm.SimOverlapParam |
Inner class for parameters understood by the HSMD3D constructor
|
| SimOverlapSoftSphereHCP |
Simulation to run sampling with the soft-sphere potential, but measuring
the harmonic potential based on normal mode data from a previous simulation.
|
| SimOverlapSoftSphereHCP.SimOverlapParam |
Inner class for parameters understood by the HSMD3D constructor
|
| SimOverlapSoftSphereReweighting |
Simulation to run sampling with the hard sphere potential, but measuring
the harmonic potential based on normal mode data from a previous simulation.
|
| SimOverlapSoftSphereReweighting.SimOverlapParam |
Inner class for parameters understood by the HSMD3D constructor
|
| SimOverlapSoftSphereSoftness |
Conduct Bennett's Overlap Sampling to quantify the free-energy difference
between soft-sphere model with different softness
Soft-Sphere potential: U = epsilon*(sigma/r)^n
where n is the exponent, s = 1/n (where s is softness)
epsilon and sigma is set to 1
|
| SimOverlapSoftSphereSoftness.SimOverlapParam |
Inner class for parameters understood by the HSMD3D constructor
|
| SimOverlapSoftSphereSuperBox |
Simulation to run sampling with the hard sphere potential, but measuring
the harmonic potential based on normal mode data from a previous simulation.
|
| SimOverlapSoftSphereSuperBox.SimOverlapParam |
Inner class for parameters understood by the HSMD3D constructor
|
| SimOverlapSoftSphereTP |
Simulation to run sampling with the hard sphere potential, but measuring
the harmonic potential based on normal mode data from a previous simulation.
|
| SimOverlapSoftSphereTP.SimOverlapParam |
Inner class for parameters understood by the HSMD3D constructor
|
| SimOverlapSoftSphereTPHCP |
The original Bennett's Overlapping Sampling Simulation
- used to check for the computation time
|
| SimOverlapSoftSphereTPHCP.SimOverlapParam |
Inner class for parameters understood by the HSMD3D constructor
|
| SimOverlapSoftSphereTPSlantedBox |
Simulation to run sampling with the hard sphere potential, but measuring
the harmonic potential based on normal mode data from a previous simulation.
|
| SimOverlapSoftSphereTPSlantedBox.SimOverlapParam |
Inner class for parameters understood by the HSMD3D constructor
|
| SimOverlapSSnxy |
Simulation to run sampling with the hard sphere potential, but measuring
the harmonic potential based on normal mode data from a previous simulation.
|
| SimOverlapSSnxy.SimOverlapParam |
Inner class for parameters understood by the HSMD3D constructor
|
| SimTarget |
Simulation to run sampling with the hard sphere potential, but measuring
the harmonic potential based on normal mode data from a previous simulation.
|
| SimTargetUmbrella |
Simulation to sample target system and perturbing into
the umbrella sampling region
|
| SimTargetUmbrella.SimBennetParam | |
| SimUmbrella |
Simulation to sample Umbrella Sampling
|
| SimUmbrella.SimBennetParam | |
| SimUmbrellaSoftSphere |
Simulation to sample Umbrella Overlap Sampling
The original Umbrella Sampling Simulation
- used to check for the computation time
|
| SimUmbrellaSoftSphere.SimBennetParam | |
| SoftSphereSolidEOS |
Soft-Sphere Solid Equation of State
for n = 12, 9 and 6
Reference: Tan, Schultz and Kofke, J Chem.
|
| SoftSphereSolidEOSCalculator | |
| SpeciesHSDimer |
Species hard-sphere dimer molecule
|
| WaveVectorFactory1D |
Wave vector factory that returns wave vectors for a 1D system.
|
| WaveVectorFactory2D |
Wave vector factory that returns wave vectors appropriate for a box with
a single-atom basis.
|
| WaveVectorFactoryFcc |
WaveVectorFactory implementation that returns wave vectors appropriate for
a cubic FCC lattice.
|
| WaveVectorFactoryFromFile |
Obtains wave vectors and coefficients from a file.
|
| WaveVectorFactorySimple |
Wave vector factory that returns wave vectors appropriate for a box with
a single-atom basis.
|
| WaveVectorFactorySuperBox | |
| WriteS |
Class that writes out S from the MeterNormalMode, calculates
eigenvectors/values (writes them out) and calculates the harmonic free
energy from them.
|