Fex_H2O_FittedCorrelations Class Reference

Inheritance diagram for Fex_H2O_FittedCorrelations:

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

Constructor & Destructor Documentation

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

Create water with the excess functional from: J. Lischner and T. A. Arias, J. Phys. Chem. B 114, 1946 (2010).

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.

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

• fluid/Fex_H2O_FittedCorrelations.h