JDFTx  1.7.0
Fex_H2O_FittedCorrelations Class Reference

Water excess functional from [17]. More...

#include <Fex_H2O_FittedCorrelations.h>

Inheritance diagram for Fex_H2O_FittedCorrelations:
Fex

Public Member Functions

 Fex_H2O_FittedCorrelations (const FluidMixture *, const FluidComponent *)
 
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 *)
 

Additional Inherited Members

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

Detailed Description

Water excess functional from [17].

Member Function Documentation

◆ compute()

double Fex_H2O_FittedCorrelations::compute ( const ScalarFieldTilde Ntilde,
ScalarFieldTilde Phi_Ntilde 
) const
virtual

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_H2O_FittedCorrelations::computeUniform ( const double *  N,
double *  Phi_N 
) const
virtual

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: