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)

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

__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	apply_calc (size_t i, const RadialFunctionG &ionEnergyLookup, const double s, const double phi, double A, double A_phi, double *A_s) const

void	apply (size_t N, const RadialFunctionG &ionEnergyLookup, const double s, const double phi, double A, double A_phi, double *A_s) const

void	apply_gpu (size_t N, const RadialFunctionG &ionEnergyLookup, const double s, const double phi, double A, double A_phi, double *A_s) const

void	operator() (const RadialFunctionG &ionEnergyLookup, const ScalarField &s, const ScalarField &phi, ScalarField &A, ScalarField &A_phi, ScalarField &A_s) 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

◆ apply_calc()

__hostanddev__ void NonlinearPCMeval::Screening::apply_calc	(	size_t	i,
		const RadialFunctionG &	ionEnergyLookup,
		const double *	s,
		const double *	phi,
		double *	A,
		double *	A_phi,
		double *	A_s
	)		const

inline

Apply nonlinear screening and compute corresponding energy. Energy and its phi derivative are accumulated to A and A_phi. Note that A_phi contribution is effectively kappa^2(phi) phi. Optionally also accumulate cavity gradient to A_s.

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

◆ apply_calc()