FluidSolverParams.h File Reference

#include <electronic/ExCorr.h>
#include <fluid/FluidComponent.h>
#include <core/PulayParams.h>

Go to the source code of this file.

Classes
struct	FmixParams
	Parameters needed to mix fluids. More...
struct	FluidSolverParams
	Extra parameters for fluids: 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_PRA05, 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
bool	isPCM_SCCS (PCMVariant pcmVariant)

Detailed Description

Parameters describing the fluids in the electronic code

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.
FluidNonlinearPCM	Nonlinear local-dielectric fluid including non-electrostatic terms.
FluidSaLSA	Spherically-averaged liquid susceptibility ansatz (nonlocal PCM)
FluidClassicalDFT	Classical density functional description of fluid (EXPERIMENTAL)

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 SaLSA [R. Sundararaman, K. Schwarz, K. Letchworth-Weaver, and T.A. Arias, JCP 142, 054102 (2015)].
PCM_CANDLE	Charge-asymmetric nonlocally-determined local-electric (CANDLE) solvation model [R. Sundararaman and W.A. Goddard III, JCP 142, 064107 (2015)].
PCM_SGA13	Local-response dielectric fluid or electrolyte with weighted-density cavitation and dispersion [R. Sundararaman, D. Gunceler and T.A. Arias, JCP 141, 134105 (2014)].
PCM_GLSSA13	Local-response dielectric fluid or electrolyte with empirical cavity tension [D. Gunceler, K. Letchworth-Weaver, R. Sundararaman, K.A. Schwarz and T.A. Arias, MSMSE 21, 074005 (2013)].
PCM_LA12	Linear local-response electrolyte [K. Letchworth-Weaver and T.A. Arias, Phys. Rev. B 86, 075140 (2012)].
PCM_PRA05	Linear local-response dielectric fluid [S.A. Petrosyan SA, A.A. Rigos and T.A. Arias, J Phys Chem B. 109, 15436 (2005)].
PCM_SCCS_g09	g09 parametrization of SCCS local linear model for water [Andreussi et al. J. Chem. Phys. 136, 064102 (2012)]
PCM_SCCS_g03	g03 parametrization of SCCS local linear model for water [Andreussi et al. J. Chem. Phys. 136, 064102 (2012)]
PCM_SCCS_g03p	g03' parametrization of SCCS local linear model for water [Andreussi et al. J. Chem. Phys. 136, 064102 (2012)]
PCM_SCCS_g09beta	g09+beta parametrization of SCCS local linear model for water [Andreussi et al. J. Chem. Phys. 136, 064102 (2012)]
PCM_SCCS_g03beta	g03+beta parametrization of SCCS local linear model for water [Andreussi et al. J. Chem. Phys. 136, 064102 (2012)]
PCM_SCCS_g03pbeta	g03'+beta parametrization of SCCS local linear model for water [Andreussi et al. J. Chem. Phys. 136, 064102 (2012)]
PCM_SCCS_cation	cations-only parametrization of SCCS local linear model for water [Dupont et al., J. Chem. Phys. 139, 214110 (2013)]
PCM_SCCS_anion	anions-only parametrization of SCCS local linear model for water [Dupont et al., J. Chem. Phys. 139, 214110 (2013)]