JDFTx  1.7.0
Fex_H2O_BondedVoids Class Reference

Water 'BondedVoids' excess functional from [34]. More...

#include <Fex_H2O_BondedVoids.h>

Inheritance diagram for Fex_H2O_BondedVoids:

Public Member Functions

 Fex_H2O_BondedVoids (const FluidMixture *, const FluidComponent *)
double compute (const ScalarFieldTilde *Ntilde, ScalarFieldTilde *Phi_Ntilde) const
double computeUniform (const double *N, double *Phi_N) const
- Public Member Functions inherited from Fex
 Fex (const FluidMixture *, const FluidComponent *)

Static Public Attributes

static const double RV0
static const double TV
static const double kappa
static const double RO
static const double sigmaU
 Functional parameters.

Additional Inherited Members

- Public Attributes inherited from Fex
const Moleculemolecule
const GridInfogInfo
const double T

Detailed Description

Water 'BondedVoids' excess functional from [34].

Member Function Documentation

◆ compute()

double Fex_H2O_BondedVoids::compute ( const ScalarFieldTilde Ntilde,
ScalarFieldTilde Phi_Ntilde 
) const

Return the excess free energy given the reciprocal space site densities and accumulate the gradient (functional derivative) w.r.t them in Phi_Ntilde

Implements Fex.

◆ computeUniform()

double Fex_H2O_BondedVoids::computeUniform ( const double *  N,
double *  Phi_N 
) const

Return the uniform fluid excess free energy density given the site densities N and accumulate the derivative w.r.t them in Phi_N. This MUST return the result corresponding to calling compute() with a uniform scalar field. This is called several times during FluidMixture::initialize() to get the desired bulk properties

Implements Fex.

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