MixedFMT.h File Reference

Sphere mixture functional via (optionally soft) Fundamental Measure Theory. More...

#include <core/Operators.h>

Go to the source code of this file.

Functions
double	PhiFMT (const ScalarField &n0, const ScalarField &n1, const ScalarField &n2, const ScalarFieldTilde &n3tilde, const ScalarFieldTilde &n1vTilde, const ScalarFieldTilde &n2mTilde, ScalarField &grad_n0, ScalarField &grad_n1, ScalarField &grad_n2, ScalarFieldTilde &grad_n3tilde, ScalarFieldTilde &grad_n1vTilde, ScalarFieldTilde &grad_n2mTilde)
double	phiFMTuniform (double n0, double n1, double n2, double n3, double &grad_n0, double &grad_n1, double &grad_n2, double &grad_n3)
double	PhiBond (double Rhm, double scale, const ScalarField &n0mol, const ScalarField &n2, const ScalarFieldTilde &n3tilde, ScalarField &grad_n0mol, ScalarField &grad_n2, ScalarFieldTilde &grad_n3tilde)
double	phiBondUniform (double Rhm, double scale, double n0mol, double n2, double n3, double &grad_n0mol, double &grad_n2, double &grad_n3)

Detailed Description

Sphere mixture functional via (optionally soft) Fundamental Measure Theory.

Function Documentation

double PhiBond	(	double	Rhm,
		double	scale,
		const ScalarField &	n0mol,
		const ScalarField &	n2,
		const ScalarFieldTilde &	n3tilde,
		ScalarField &	grad_n0mol,
		ScalarField &	grad_n2,
		ScalarFieldTilde &	grad_n3tilde
	)

Bonding correction for tangentially bonded hard spheres Rhm = Ra Rb /(Ra+Rb) is the harmonic sum of the sphere radii scale is a scale factor for the correction (ratio of bond multiplicity to number of hard sphere sites in molecule) n0mol is the suitably weighted partial measure-0 weighted density of this molecule n2 and n3 are the usual FMT weighted densities. Returns the free energy/T of bonding and accumulates gradients in grad_n* Note that n3 is in fourier space for faster computation of n2v = -gradient n3

double phiBondUniform	(	double	Rhm,
		double	scale,
		double	n0mol,
		double	n2,
		double	n3,
		double &	grad_n0mol,
		double &	grad_n2,
		double &	grad_n3
	)

Returns the free energy density/T and accumulates derivatives corresponding to PhiBond() for the uniform fluid

double PhiFMT	(	const ScalarField &	n0,
		const ScalarField &	n1,
		const ScalarField &	n2,
		const ScalarFieldTilde &	n3tilde,
		const ScalarFieldTilde &	n1vTilde,
		const ScalarFieldTilde &	n2mTilde,
		ScalarField &	grad_n0,
		ScalarField &	grad_n1,
		ScalarField &	grad_n2,
		ScalarFieldTilde &	grad_n3tilde,
		ScalarFieldTilde &	grad_n1vTilde,
		ScalarFieldTilde &	grad_n2mTilde
	)

Returns the `White-Bear mark II' mixed sphere free energy/T given the weighted densities n* and accumulates the gradients in grad_n*. Note that n1v and n2m are scalar weighted densities, from which the vector and tensor weighted densities are obtained internally by a gradient and traceless tensor second derivative respectively. n2v is obtained as the negative gradient of n3. This is why n3, n1v and n2m are passed in reciprocal space: they need fourier space processing for gradients etc.

double phiFMTuniform	(	double	n0,
		double	n1,
		double	n2,
		double	n3,
		double &	grad_n0,
		double &	grad_n1,
		double &	grad_n2,
		double &	grad_n3
	)

Returns the free energy density/T and accumulates derivatives corresponding to PhiFMT() for the uniform fluid