JDFTx  1.7.0
Fex_LJ Class Reference

Lennard Jones fluid treated as a mean field perturbation about a soft FMT core. More...

#include <Fex_LJ.h>

Inheritance diagram for Fex_LJ:

Public Member Functions

 Fex_LJ (const FluidMixture *, const FluidComponent *, double eps, double sigmaOverride=0.0)
double compute (const ScalarFieldTilde *Ntilde, ScalarFieldTilde *Phi_Ntilde) const
double computeUniform (const double *N, double *Phi_N) const
- Public Member Functions inherited from Fex
 Fex (const FluidMixture *, const FluidComponent *)


class Fmix_LJ

Additional Inherited Members

- Public Attributes inherited from Fex
const Moleculemolecule
const GridInfogInfo
const double T

Detailed Description

Lennard Jones fluid treated as a mean field perturbation about a soft FMT core.

Constructor & Destructor Documentation

◆ Fex_LJ()

Fex_LJ::Fex_LJ ( const FluidMixture ,
const FluidComponent ,
double  eps,
double  sigmaOverride = 0.0 

Create a fluid of Lennard-Jones particles with well-depth eps The range parameter sigma is set to the hard sphere diameter of the first site

Member Function Documentation

◆ compute()

double Fex_LJ::compute ( const ScalarFieldTilde Ntilde,
ScalarFieldTilde Phi_Ntilde 
) const

Return the excess free energy given the reciprocal space site densities and accumulate the gradient (functional derivative) w.r.t them in Phi_Ntilde

Implements Fex.

◆ computeUniform()

double Fex_LJ::computeUniform ( const double *  N,
double *  Phi_N 
) const

Return the uniform fluid excess free energy density given the site densities N and accumulate the derivative w.r.t them in Phi_N. This MUST return the result corresponding to calling compute() with a uniform scalar field. This is called several times during FluidMixture::initialize() to get the desired bulk properties

Implements Fex.

The documentation for this class was generated from the following file: