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