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JDFTx
1.7.0
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JDFTx
1.7.0
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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. | |
| vector3 | epsBulkTensor |
| Override default dielectric constants with a tensor if non-zero (assuming Cartesian coords are principal axes, LinearPCM only) | |
| 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 (also used by CANON) | |
| 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); also used by CANON | |
| 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 | Res |
| double | Zcenter |
| Electrostatic radius used for dielectric nonlocality in CANON. More... | |
| double | cavityScale |
| radius scale factor | |
| double | ionSpacing |
| extra spacing from dielectric to ionic cavity (in bohrs); also used by CANON | |
| 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< FmixParams > | FmixList |
| Tabulates which components interact through an additional Fmix. | |
| string | initWarnings |
| warnings emitted during parameter initialization, if any | |
Extra parameters for fluids:
| PulayParams FluidSolverParams::scfParams |
| double FluidSolverParams::Zcenter |
Electrostatic radius used for dielectric nonlocality in CANON.
Charge at center used to determine asymmetry in CANON