Helper class for dielectric portion of NonlinearPCM. More...

#include <PCM_internal.h>

Public Member Functions
	Dielectric (bool linear, double T, double Nmol, double pMol, double epsBulk, double epsInf)

__hostanddev__ void	calcFunctions (double eps, double &frac, double &frac_epsSqHlf, double &logsinch) const
	Calculate the various nonlinear functions of epsilon used in calculating the free energy and its derivatives.

__hostanddev__ void	compute (double epsSqHlf, double &F, double &F_epsSqHlf, double &ChiEff, double &ChiEff_epsSqHlf) const
	Compute the nonlinear functions in the free energy and effective susceptibility (p/eps) prior to scaling by shape function.

__hostanddev__ void	freeEnergy_calc (size_t i, vector3< const double * > eps, const double s, vector3< double > p, double A, vector3< double > A_eps, double *A_s) const
	Given shape function s and gradient of phi eps, compute polarization p, free energy density A and accumulate its derivatives.

void	freeEnergy (size_t N, vector3< const double * > eps, const double s, vector3< double > p, double A, vector3< double > A_eps, double *A_s) const

void	freeEnergy_gpu (size_t N, vector3< const double * > eps, const double s, vector3< double > p, double A, vector3< double > A_eps, double *A_s) const

__hostanddev__ void	convertDerivative_calc (size_t i, vector3< const double * > eps, const double s, vector3< const double > A_p, vector3< double * > A_eps, double *A_s) const
	Propagate derivative A_p and accumulate to A_eps and A_s.

void	convertDerivative (size_t N, vector3< const double * > eps, const double s, vector3< const double > A_p, vector3< double * > A_eps, double *A_s) const

void	convertDerivative_gpu (size_t N, vector3< const double * > eps, const double s, vector3< const double > A_p, vector3< double * > A_eps, double *A_s) const

__hostanddev__ double	x_from_eps (double eps) const
	Calculate x = pMol E / T given eps.

__hostanddev__ double	eps_from_x (double x) const
	Invert x_from_eps() using a bisection method. Note that x must be positive and finite.

__hostanddev__ void	phiToState_calc (size_t i, vector3< const double * > Dphi, const double s, const RadialFunctionG &gLookup, bool setState, vector3< double > eps, double *epsilon) const
	Given shape function s and gradient of phi Dphi, calculate state vector eps if setState=true or effective epsilon if setState=false.

void	phiToState (size_t N, vector3< const double * > Dphi, const double s, const RadialFunctionG &gLookup, bool setState, vector3< double > eps, double *epsilon) const

void	phiToState_gpu (size_t N, vector3< const double * > Dphi, const double s, const RadialFunctionG &gLookup, bool setState, vector3< double > eps, double *epsilon) const

Public Attributes
bool	linear
	whether dielectric is linearized

double	Np

double	pByT

double	NT
	Np, p/T and NT where N is molecular density and p is molecular dipole.

double	alpha

double	X
	dipole correlation factor and chi*T/p^2 where chi is the molecular susceptibility

Detailed Description

Helper class for dielectric portion of NonlinearPCM.

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

fluid/PCM_internal.h

Public Member Functions

Public Attributes

Detailed Description