Fmix_GaussianKernel Class Reference

Gaussian Kernel interaction functional. More...

#include <Fex_LJ.h>

Inheritance diagram for Fmix_GaussianKernel:

Public Member Functions
	Fmix_GaussianKernel (FluidMixture *, std::shared_ptr< FluidComponent > fluid1, std::shared_ptr< FluidComponent > fluid2, double Esolv, double Rsolv)
string	getName () const
	A string identifier for this mixing functional (used in EnergyComponent label)
double	compute (const ScalarFieldTildeArray &Ntilde, ScalarFieldTildeArray &Phi_Ntilde) const
double	computeUniform (const std::vector< double > &N, std::vector< double > &Phi_N) const
Public Member Functions inherited from Fmix
	Fmix (FluidMixture *fluidMixture)
	Initialize base and register with this fluidMixture.

Additional Inherited Members
Public Attributes inherited from Fmix
const GridInfo &	gInfo
const double	T

Detailed Description

Gaussian Kernel interaction functional.

Constructor & Destructor Documentation

Fmix_GaussianKernel()

Fmix_GaussianKernel::Fmix_GaussianKernel	(	FluidMixture *	,
		std::shared_ptr< FluidComponent >	fluid1,
		std::shared_ptr< FluidComponent >	fluid2,
		double	Esolv,
		double	Rsolv
	)

Add a gaussian coupling potential between two fluids mixing parameter Esolv: depth of interaction potential in hartree mixing parameter Rsolv; width of gaussian kernel interaction potential in bohr

Member Function Documentation

compute()

double Fmix_GaussianKernel::compute ( const ScalarFieldTildeArray &  Ntilde, ScalarFieldTildeArray &  Phi_Ntilde  ) const

virtual

Return the interaction free energy given the reciprocal space site densities and accumulate the gradient (functional derivative) w.r.t them in Phi_Ntilde Note that unlike Fex, all site densities are handed to an Fmix and it is Fmix's responsibility to pick up the correct site densities (perhaps using FluidMixture::get_offsetDensity())

Implements Fmix.

computeUniform()

double Fmix_GaussianKernel::computeUniform ( const std::vector< double > &  N, std::vector< double > &  Phi_N  ) const

virtual

Return the uniform fluid interaction 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 Note that unlike Fex, all site densities are handed to an Fmix and it is Fmix's responsibility to pick up the correct site densities (perhaps using FluidMixture::get_offsetDensity())

Implements Fmix.

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

• fluid/Fex_LJ.h