Helper class for ionic screening portion of NonlinearPCM. More...

#include <PCM_internal.h>

Public Member Functions
	Screening (bool linear, double T, double Nion, double Zion, double VhsPlus, double VhsMinus, double epsBulk)

double	neutralityConstraint (const ScalarField &muPlus, const ScalarField &muMinus, const ScalarField &shape, double Qexp, ScalarField mu0_muPlus=0, ScalarField mu0_muMinus=0, ScalarField mu0_shape=0, double mu0_Qexp=0)
	Compute the neutrality Lagrange multiplier mu0 and optionally its derivatives.

__hostanddev__ double	fHS (double xIn, double &f_xIn) const
	Hard sphere free energy per particle and derivative, where x is total packing fraction.

__hostanddev__ void	compute (double muPlus, double muMinus, double &F, double &F_muPlus, double &F_muMinus, double &Rho, double &Rho_muPlus, double &Rho_muMinus) const

__hostanddev__ void	freeEnergy_calc (size_t i, double mu0, const double muPlus, const double muMinus, const double s, double rho, double A, double A_muPlus, double A_muMinus, double A_s) const
	Given shape function s and potential mu, compute induced charge rho, free energy density A and accumulate its derivatives.

void	freeEnergy (size_t N, double mu0, const double muPlus, const double muMinus, const double s, double rho, double A, double A_muPlus, double A_muMinus, double A_s) const

void	freeEnergy_gpu (size_t N, double mu0, const double muPlus, const double muMinus, const double s, double rho, double A, double A_muPlus, double A_muMinus, double A_s) const

__hostanddev__ void	convertDerivative_calc (size_t i, double mu0, const double muPlus, const double muMinus, const double s, const double A_rho, double A_muPlus, double A_muMinus, double *A_s) const
	Propagate derivative A_rho and accumulate to A_mu and A_s.

void	convertDerivative (size_t N, double mu0, const double muPlus, const double muMinus, const double s, const double A_rho, double A_muPlus, double A_muMinus, double *A_s) const

void	convertDerivative_gpu (size_t N, double mu0, const double muPlus, const double muMinus, const double s, const double A_rho, double A_muPlus, double A_muMinus, double *A_s) const

__hostanddev__ double	rootFunc (double x, double V) const
	Root function used for finding packing fraction x at a given dimensionless potential V = Z phi / T.

__hostanddev__ double	x_from_V (double V) const
	Calculate self-consistent packing fraction x at given dimensionless potential V = Z phi / T using a bisection method.

__hostanddev__ void	phiToState_calc (size_t i, const double phi, const double s, const RadialFunctionG &xLookup, bool setState, double muPlus, double muMinus, double *kappaSq) const
	Given shape function s and phi, calculate state mu's if setState=true or effective kappaSq if setState=false.

void	phiToState (size_t N, const double phi, const double s, const RadialFunctionG &xLookup, bool setState, double muPlus, double muMinus, double *kappaSq) const

void	phiToState_gpu (size_t N, const double phi, const double s, const RadialFunctionG &xLookup, bool setState, double muPlus, double muMinus, double *kappaSq) const

Public Attributes
bool	linear
	whether ionic screening is linearized

double	NT

double	ZbyT

double	NZ
	where T=temperature, N=bulk ionic concentration, Z=charge (all assumed +/- symmetric)

double	x0plus

double	x0minus

double	x0
	anion, cation and total packing fractions

Detailed Description

Helper class for ionic screening portion of NonlinearPCM.

Member Function Documentation

__hostanddev__ void NonlinearPCMeval::Screening::compute	(	double	muPlus,
		double	muMinus,
		double &	F,
		double &	F_muPlus,
		double &	F_muMinus,
		double &	Rho,
		double &	Rho_muPlus,
		double &	Rho_muMinus
	)		const

inline

Compute the nonlinear functions in the free energy and charge density prior to scaling by shape function Note that each mu here is mu(r) + mu0, i.e. after imposing charge neutrality constraint

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

fluid/PCM_internal.h

Public Member Functions

Public Attributes

Detailed Description

Member Function Documentation