JDFTx  1.4.0
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Fluid models

Modules

 Classical and joint DFT
 
 Solvation models
 

Files

file  FluidSolver.h
 
file  FluidSolverParams.h
 

Classes

struct  FluidComponent
 Named fluid components for which bulk properties / geometries / excess functionals are available. More...
 
struct  FluidSolver
 Abstract base class for the fluid solvers. More...
 
struct  FmixParams
 Parameters needed to mix fluids. More...
 
struct  FluidSolverParams
 Extra parameters for fluids: More...
 
struct  Molecule
 Multi-site molecule model. More...
 

Macros

#define case_PCM_SCCS_any
 Check for any of the SCCS cases: More...
 

Enumerations

enum  FluidType {
  FluidNone, FluidLinearPCM, FluidNonlinearPCM, FluidSaLSA,
  FluidClassicalDFT
}
 
enum  FluidSolveFrequency { FluidFreqInner, FluidFreqGummel, FluidFreqDefault }
 
enum  FMixFunctional { FMixNone, LJPotential, GaussianKernel }
 Mixing functional choices. More...
 
enum  PCMVariant {
  PCM_SaLSA, PCM_CANDLE, PCM_SGA13, PCM_GLSSA13,
  PCM_LA12, PCM_SoftSphere, PCM_SCCS_g09, PCM_SCCS_g03,
  PCM_SCCS_g03p, PCM_SCCS_g09beta, PCM_SCCS_g03beta, PCM_SCCS_g03pbeta,
  PCM_SCCS_cation, PCM_SCCS_anion
}
 

Functions

FluidSolvercreateFluidSolver (const Everything &e, const FluidSolverParams &params)
 Create and return a JDFTx solver (the solver can be freed using delete)
 
bool isPCM_SCCS (PCMVariant pcmVariant)
 

Detailed Description

Macro Definition Documentation

#define case_PCM_SCCS_any
Value:
case PCM_SCCS_g09: \
case PCM_SCCS_g03: \
case PCM_SCCS_g03p: \
cations-only parametrization of SCCS local linear model for water
Definition: FluidSolverParams.h:77
anions-only parametrization of SCCS local linear model for water
Definition: FluidSolverParams.h:78
g03' parametrization of SCCS local linear model for water
Definition: FluidSolverParams.h:73
g03+beta parametrization of SCCS local linear model for water
Definition: FluidSolverParams.h:75
g03'+beta parametrization of SCCS local linear model for water
Definition: FluidSolverParams.h:76
g09 parametrization of SCCS local linear model for water
Definition: FluidSolverParams.h:71
g03 parametrization of SCCS local linear model for water
Definition: FluidSolverParams.h:72
g09+beta parametrization of SCCS local linear model for water
Definition: FluidSolverParams.h:74

Check for any of the SCCS cases:

Enumeration Type Documentation

Enumerator
FluidFreqInner 

Solve fluid every electronic step.

FluidFreqGummel 

Use a Gummel iteration.

FluidFreqDefault 

Decide based on fluid type (Inner for linear fluids, Gummel for rest)

enum FluidType
Enumerator
FluidNone 

No fluid.

FluidLinearPCM 

Linear local-dielectric fluid, optionally including non-electrostatic terms [14].

FluidNonlinearPCM 

Nonlinear local-dielectric fluid including non-electrostatic terms [11].

FluidSaLSA 

Spherically-averaged liquid susceptibility ansatz [34].

FluidClassicalDFT 

Classical density functional description of fluid [33] [28].

Mixing functional choices.

Enumerator
FMixNone 

No Interaction.

LJPotential 

Interaction with attractive part of Lennard Jones with sigma/eps potential only.

GaussianKernel 

Interaction with gaussian kernel with Rsolv/Esolv.

enum PCMVariant
Enumerator
PCM_SaLSA 

Use only with fluid type FluidSaLSA [34].

PCM_CANDLE 

Charge-asymmetric nonlocally-determined local-electric (CANDLE) solvation model [29].

PCM_SGA13 

Local-response dielectric fluid or electrolyte with weighted-density cavitation and dispersion [32].

PCM_GLSSA13 

Local-response dielectric fluid or electrolyte with empirical cavity tension [11].

PCM_LA12 

Linear local-response electrolyte [14].

PCM_SoftSphere 

Soft-sphere continuum solvation model [7].

PCM_SCCS_g09 

g09 parametrization of SCCS local linear model for water [1]

PCM_SCCS_g03 

g03 parametrization of SCCS local linear model for water [1]

PCM_SCCS_g03p 

g03' parametrization of SCCS local linear model for water [1]

PCM_SCCS_g09beta 

g09+beta parametrization of SCCS local linear model for water [1]

PCM_SCCS_g03beta 

g03+beta parametrization of SCCS local linear model for water [1]

PCM_SCCS_g03pbeta 

g03'+beta parametrization of SCCS local linear model for water [1]

PCM_SCCS_cation 

cations-only parametrization of SCCS local linear model for water [6]

PCM_SCCS_anion 

anions-only parametrization of SCCS local linear model for water [6]