Fex Class Reference

Abstract base class for excess functionals. More...

#include <Fex.h>

Inheritance diagram for Fex:

Public Member Functions
	Fex (const FluidMixture *, const FluidComponent *)
virtual double	compute (const ScalarFieldTilde *Ntilde, ScalarFieldTilde *Phi_Ntilde) const =0
virtual double	computeUniform (const double *N, double *Phi_N) const =0

Public Attributes
const Molecule &	molecule
const GridInfo &	gInfo
const double	T

Detailed Description

Abstract base class for excess functionals.

Member Function Documentation

compute()

virtual double Fex::compute ( const ScalarFieldTilde *  Ntilde, ScalarFieldTilde *  Phi_Ntilde  ) const

pure 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

Implemented in Fex_ScalarEOS, Fex_LJ, Fex_H2O_FittedCorrelations, and Fex_H2O_BondedVoids.

computeUniform()

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

pure 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

Implemented in Fex_ScalarEOS, Fex_LJ, Fex_H2O_FittedCorrelations, and Fex_H2O_BondedVoids.

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

• fluid/Fex.h