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VDWCoupling Class Reference
Classical and joint DFT

Van der Waals coupling between atoms from electronic DFT and fluid density fields. More...

#include <VDWCoupling.h>

Inheritance diagram for VDWCoupling:
Fmix

Public Member Functions

 VDWCoupling (FluidMixture *fluidMixture, const std::vector< std::vector< vector3<> > > &atpos, const std::shared_ptr< VanDerWaals > &vdW, double vdwScale)
 
double energyAndGrad (const ScalarFieldTildeArray &Ntilde, ScalarFieldTildeArray *Phi_Ntilde=0, IonicGradient *forces=0) const
 Main energy and gradients function.
 
double computeUniform (const std::vector< double > &N, std::vector< double > &Phi_N) const
 
double compute (const ScalarFieldTildeArray &Ntilde, ScalarFieldTildeArray &Phi_Ntilde) const
 
string getName () const
 A string identifier for this mixing functional (used in EnergyComponent label)
 
- Public Member Functions inherited from Fmix
 Fmix (FluidMixture *fluidMixture)
 Initialize base and register with this fluidMixture.
 

Additional Inherited Members

- Public Attributes inherited from Fmix
const GridInfo & gInfo
 
const double T
 

Detailed Description

Van der Waals coupling between atoms from electronic DFT and fluid density fields.

Member Function Documentation

double VDWCoupling::compute ( const ScalarFieldTildeArray &  Ntilde,
ScalarFieldTildeArray &  Phi_Ntilde 
) const
virtual

Return the interaction free energy given the reciprocal space site densities and accumulate the gradient (functional derivative) w.r.t them in Phi_Ntilde Note that unlike Fex, all site densities are handed to an Fmix and it is Fmix's responsibility to pick up the correct site densities (perhaps using FluidMixture::get_offsetDensity())

Implements Fmix.

double VDWCoupling::computeUniform ( const std::vector< double > &  N,
std::vector< double > &  Phi_N 
) const
virtual

Return the uniform fluid interaction 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 Note that unlike Fex, all site densities are handed to an Fmix and it is Fmix's responsibility to pick up the correct site densities (perhaps using FluidMixture::get_offsetDensity())

Implements Fmix.

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