JDFTx  1.7.0
IdealGasPsiAlpha Class Reference

IdealGas for polyatomic molecules with the effective potential 'psi_alpha' independent variables. More...

#include <IdealGasPsiAlpha.h>

Inheritance diagram for IdealGasPsiAlpha:
IdealGasPomega IdealGas

Public Member Functions

 IdealGasPsiAlpha (const FluidMixture *, const FluidComponent *, const SO3quad &quad, const TranslationOperator &trans)
 
void initState (const ScalarField *Vex, ScalarField *psi, double scale, double Elo, double Ehi) const
 
- Public Member Functions inherited from IdealGasPomega
 IdealGasPomega (const FluidMixture *, const FluidComponent *, const SO3quad &quad, const TranslationOperator &trans, unsigned nIndepOverride=0)
 
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

string representationName () const
 
void initState_o (int o, const matrix3<> &rot, double scale, const ScalarField &Eo, ScalarField *psi) const
 
void getDensities_o (int o, const matrix3<> &rot, const ScalarField *psi, ScalarField &logPomega_o) const
 
void convertGradients_o (int o, const matrix3<> &rot, const ScalarField &Phi_logPomega_o, ScalarField *Phi_psi) const
 

Additional Inherited Members

- Public Attributes inherited from IdealGas
const int nIndep
 Number of scalar fields used as independent variables.
 
const Moleculemolecule
 Associated molecule geometry.
 
const GridInfogInfo
 grid specifications
 
const double T
 temperature
 
ScalarFieldArray V
 external site potentials
 
- Protected Attributes inherited from IdealGasPomega
const SO3quadquad
 quadrature for orientation integral
 
const TranslationOperatortrans
 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
 

Detailed Description

IdealGas for polyatomic molecules with the effective potential 'psi_alpha' independent variables.

Constructor & Destructor Documentation

◆ IdealGasPsiAlpha()

IdealGasPsiAlpha::IdealGasPsiAlpha ( const FluidMixture ,
const FluidComponent ,
const SO3quad quad,
const TranslationOperator trans 
)

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

◆ initState()

void IdealGasPsiAlpha::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

Reimplemented from IdealGasPomega.


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