IdealGasPomega Class Reference

#include <IdealGasPomega.h>

Inheritance diagram for IdealGasPomega:

Public Member Functions
	IdealGasPomega (const FluidMixture *, const FluidComponent *, const SO3quad &quad, const TranslationOperator &trans, unsigned nIndepOverride=0)
void	initState (const ScalarField *Vex, ScalarField *indep, double scale, double Elo, double Ehi) const
void	getDensities (const ScalarField *indep, 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 *indep, const ScalarField *N, ScalarField *Phi_N, const double Nscale, double &Phi_Nscale) const
void	convertGradients (const ScalarField *indep, const ScalarField *N, const ScalarField *Phi_N, const vector3<> &Phi_P0, ScalarField *Phi_indep, 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()

Protected Member Functions
virtual string	representationName () const
virtual void	initState_o (int o, const matrix3<> &rot, double scale, const ScalarField &Eo, ScalarField *state) const
virtual void	getDensities_o (int o, const matrix3<> &rot, const ScalarField *state, ScalarField &logPomega_o) const
virtual void	convertGradients_o (int o, const matrix3<> &rot, const ScalarField &Phi_logPomega_o, ScalarField *Phi_state) const

Protected Attributes
const SO3quad &	quad
	quadrature for orientation integral
const TranslationOperator &	trans
	translation operator for orientation integral
vector3	pMol
	molecule dipole moment in reference frame
int	oStart
int	oStop
	portion of orientation loop handled by current process
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

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

Detailed Description

IdealGas for polyatomic molecules with the orientation densities 'P_omega' as independent variables This is also the base class for IdealGas's which used compressed representations of Pomega

Constructor & Destructor Documentation

IdealGasPomega()

IdealGasPomega::IdealGasPomega	(	const FluidMixture *	,
		const FluidComponent *	,
		const SO3quad &	quad,
		const TranslationOperator &	trans,
		unsigned	nIndepOverride = 0
	)

Initialize and associate with excess functional fex (and its fluid mixture) Also specify the orientation quadrature and translation operator used for the orientation integrals

Member Function Documentation

compute()

double IdealGasPomega::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.

convertGradients()

void IdealGasPomega::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.

initState()

void IdealGasPomega::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.

Reimplemented in IdealGasPsiAlpha.

---

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

• fluid/IdealGasPomega.h