Abstract base class for an IdealGas evaluator. More...

#include <IdealGas.h>

Inheritance diagram for IdealGas:

Public Member Functions
	IdealGas (int nIndep, const FluidMixture , const FluidComponent )
	Initialize and register to be used with excess functional fex in its fluidMixture.

virtual void	initState (const ScalarField Vex, ScalarField indep, double scale, double Elo=-DBL_MAX, double Ehi=+DBL_MAX) const =0

virtual void	getDensities (const ScalarField indep, ScalarField N, vector3<> &P0) const =0
	Given the independent variables indep, compute the site densities N and G=0 component of polarization density P.

virtual double	compute (const ScalarField indep, const ScalarField N, ScalarField *Phi_N, const double Nscale, double &Phi_Nscale) const =0

virtual void	convertGradients (const ScalarField indep, const ScalarField N, const ScalarField Phi_N, const vector3<> &Phi_P0, ScalarField Phi_indep, const double Nscale) const =0

double	get_Nbulk ()

void	overrideBulk (double Nbulk, double mu)
	Override the values for bulk density and chemical potential set by fluidMixture::initialize()

Public Attributes
const int	nIndep
	Number of scalar fields used as independent variables.

const Molecule &	molecule
	Associated molecule geometry.

const GridInfo &	gInfo
	grid specifications

const double	T
	temperature

ScalarFieldArray	V
	external site potentials

Protected Attributes
double	Nbulk
	equilibirum density of this molecule in the bulk mixture

double	mu
	chemical potential for this molecule

double	corrPrefac
	prefactor for dipolar rotational correlations

Friends
class	FluidMixture
	FluidMixture::initialize() adjusts Nbulk and mu to get target pressure and mole fractions.

Detailed Description

Abstract base class for an IdealGas evaluator.

Member Function Documentation

virtual double IdealGas::compute	(	const ScalarField *	indep,
		const ScalarField *	N,
		ScalarField *	Phi_N,
		const double	Nscale,
		double &	Phi_Nscale
	)		const

pure virtual

Return the ideal gas free energy PhiNI = T Int N - T S + (V-mu).N (where S is implementation dependent) and accumulate the gradients w.r.t the site densities Nscale is the factor by which the site densities/moments were scaled after getDensities() in order to implement fixed N / charge neutrality. Accumulate explicit gradients of PhiNI w.r.t Nscale in Phi_Nscale; the implicit dependence through N is handled by FluidMixture.

Implemented in IdealGasPomega, and IdealGasMonoatomic.

virtual void IdealGas::convertGradients	(	const ScalarField *	indep,
		const ScalarField *	N,
		const ScalarField *	Phi_N,
		const vector3<> &	Phi_P0,
		ScalarField *	Phi_indep,
		const double	Nscale
	)		const

pure virtual

Compute Phi_indep, the total gradients w.r.t indep, given th egradients of the entire functional w.r.t site densities, Phi_N, and polarization density G=0 Phi_P0. Nscale will be the same as in compute()

Implemented in IdealGasPomega, and IdealGasMonoatomic.

virtual void IdealGas::initState	(	const ScalarField *	Vex,
		ScalarField *	indep,
		double	scale,
		double	Elo = `-DBL_MAX`,
		double	Ehi = `+DBL_MAX`
	)		const

pure virtual

Create an initial guess for the indep, in presence of V and the extra potential Vex The initial guess is typically taken to be scale times what would generate the equilibrium ideal gas density upto caps Elo and Ehi on the molecule energy configurations considered. This would also be a good place to logPrintf useful statistics about the potential for debugging

Implemented in IdealGasPomega, IdealGasPsiAlpha, and IdealGasMonoatomic.

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

fluid/IdealGas.h

Public Member Functions

Public Attributes

Protected Attributes

Friends

Detailed Description

Member Function Documentation