IdealGas for monoatomic molecules (i.e. no orientation integral) More...

#include <IdealGasMonoatomic.h>

Inheritance diagram for IdealGasMonoatomic:

Public Member Functions
	IdealGasMonoatomic (const FluidMixture , const FluidComponent )
	Initialize and associate with excess functional fex (and its fluid mixture)

void	initState (const ScalarField Vex, ScalarField psi, double scale, double Elo, double Ehi) const

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

double	compute (const ScalarField psi, const ScalarField N, ScalarField *Phi_N, const double Nscale, double &Phi_Nscale) const

void	convertGradients (const ScalarField psi, const ScalarField N, const ScalarField Phi_N, const vector3<> &Phi_P0, ScalarField Phi_psi, const double Nscale) const

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

double	get_Nbulk ()

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

Additional Inherited Members
Public Attributes inherited from IdealGas
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 inherited from IdealGas
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

Detailed Description

IdealGas for monoatomic molecules (i.e. no orientation integral)

Member Function Documentation

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

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.

Implements IdealGas.

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

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()

Implements IdealGas.

void IdealGasMonoatomic::initState	(	const ScalarField *	Vex,
		ScalarField *	indep,
		double	scale,
		double	Elo,
		double	Ehi
	)		const

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

Implements IdealGas.

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

fluid/IdealGasMonoatomic.h

Public Member Functions

Additional Inherited Members

Detailed Description

Member Function Documentation