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FluidSolverParams Struct Reference

Extra parameters for fluids: More...

#include <FluidSolverParams.h>

Public Member Functions

void addComponent (const std::shared_ptr< FluidComponent > &component)
 Add component to the component list as well as one of solvents, anions or cations as appropriate.
 
double getAtomicRadius (const class SpeciesInfo &sp) const
 get the solute atom radius for the soft-sphere solvation model given species
 
void setPCMparams ()
 Set predefined parameters for solventName (for a specific model)
 
void setCDFTparams ()
 Set predefined parameters for solventName (for a classical DFT model)
 
bool needsVDW () const
 whether pair-potential vdW corrections are required
 
bool ionicScreening () const
 whether list of fluid components includes ionic species for Debye screening
 

Public Attributes

FluidType fluidType
 
PCMVariant pcmVariant
 
double T
 temperature
 
double P
 pressure
 
double epsBulkOverride
 
double epsInfOverride
 Override default dielectric constants if non-zero.
 
bool verboseLog
 whether iteration progress is printed for Linear PCM's, and whether sub-iteration progress is printed for others
 
FluidSolveFrequency solveFrequency
 
const std::vector
< std::shared_ptr
< FluidComponent > > & 
components
 list of all fluid components
 
const std::vector
< std::shared_ptr
< FluidComponent > > & 
solvents
 list of solvent components
 
const std::vector
< std::shared_ptr
< FluidComponent > > & 
cations
 list of cationic components
 
const std::vector
< std::shared_ptr
< FluidComponent > > & 
anions
 list of anionic components
 
double nc
 critical density for the PCM cavity shape function
 
double sigma
 smoothing factor for the PCM cavity shape function (dimensionless for most, but in bohrs for SoftSphere)
 
double cavityTension
 effective surface tension (including dispersion etc.) of the cavity (hartree per bohr^2)
 
double vdwScale
 overall scale factor for Grimme pair potentials (or damping range scale factor for vdw-TS when implemented)
 
double Ztot
 number of valence electrons
 
double eta_wDiel
 electrostatic cavity expansion widthin bohrs (fit parameter)
 
double sqrtC6eff
 (effective C6 parameter in J-nm^6/mol)^(1/2) for the entire molecule (fit parameter) (vdwScale unnecessary and not used due to this)
 
double pCavity
 sensitivity of cavity to surface electric field to emulate charge asymmetry [e-a0/Eh] (fit parameter)
 
double rhoMin
 
double rhoMax
 start and end of transition
 
double rhoDelta
 Delta used for "quantum surface".
 
double cavityPressure
 volume term (used in some parametrizations)
 
int lMax
 
double cavityScale
 radius scale factor
 
double ionSpacing
 extra spacing from dielectric to ionic cavity (in bohrs)
 
string cavityFile
 filename of cavity to read in
 
double zMask0
 
double zMaskH
 
double zMaskIonH
 
double zMaskSigma
 
bool linearDielectric
 If true, work in the linear dielectric response limit.
 
bool linearScreening
 If true, work in the linearized Poisson-Boltzman limit for the ions.
 
bool nonlinearSCF
 whether to use an SCF method for nonlinear PCMs
 
double screenOverride
 
PulayParams scfParams
 overrides screening factor with this value More...
 
ExCorr exCorr
 Fluid exchange-correlation and kinetic energy functional.
 
std::vector< FmixParamsFmixList
 Tabulates which components interact through an additional Fmix.
 
string initWarnings
 warnings emitted during parameter initialization, if any
 

Detailed Description

Extra parameters for fluids:

Member Data Documentation

PulayParams FluidSolverParams::scfParams

overrides screening factor with this value

parameters controlling Pulay mixing for SCF version of nonlinear PCM


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