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_FixedCavity, 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
FluidSolver *	createFluidSolver (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: \
        case PCM_SCCS_g09beta: \
        case PCM_SCCS_g03beta: \
        case PCM_SCCS_g03pbeta: \
        case PCM_SCCS_cation: \
        case PCM_SCCS_anion

Check for any of the SCCS cases:

Enumeration Type Documentation

enum FluidSolveFrequency

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].

enum FMixFunctional

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_FixedCavity	Fixed-cavity electrostatic-only continuum solvation model.
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]