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Fex_H2O_FittedCorrelations Class Reference
Classical and joint DFT

Water excess functional from [16]. 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 Molecule & molecule
 
const GridInfo & gInfo
 
const double T
 

Detailed Description

Water excess functional from [16].

Member Function Documentation

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.

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: