Abstract base class for the fluid solvers. More...
#include <FluidSolver.h>
Public Member Functions | |
FluidSolver (const Everything &e, const FluidSolverParams &fsp) | |
atomic positions per species in the relevant coordinate system (depending on embedding option) More... | |
double | ionWidthMuCorrection () const |
correction to electron chemical potential due to finite ion width in fluid interaction | |
bool | useGummel () const |
void | set (const ScalarFieldTilde &rhoExplicitTilde, const ScalarFieldTilde &nCavityTilde) |
double | get_Adiel_and_grad (ScalarFieldTilde *Adiel_rhoExplicitTilde=0, ScalarFieldTilde *Adiel_nCavityTilde=0, IonicGradient *extraForces=0, bool electricOnly=false) const |
virtual double | bulkPotential () |
virtual void | dumpDensities (const char *filenamePattern) const |
virtual void | dumpDebug (const char *filenamePattern) const |
virtual bool | prefersGummel () const =0 |
Specify whether fluid prefers a gummel loop (true) or is minimized each time (false) | |
virtual void | loadState (const char *filename)=0 |
Initialize fluid state from a file. | |
virtual void | saveState (const char *filename) const =0 |
Save fluid state to a file. | |
virtual void | minimizeFluid ()=0 |
Minimize fluid side (holding explicit electronic system fixed) | |
Public Attributes | |
const Everything & | e |
const GridInfo & | gInfo |
const FluidSolverParams & | fsp |
double | epsBulk |
double | epsInf |
bulk dielectric constants of fluid | |
double | k2factor |
prefactor to screening term (0 => no ionic screening) | |
std::vector< std::vector< vector3<> > > | atpos |
Protected Member Functions | |
virtual void | set_internal (const ScalarFieldTilde &rhoExplicitTilde, const ScalarFieldTilde &nCavityTilde)=0 |
Fluid-dependent implementation of set() | |
virtual double | get_Adiel_and_grad_internal (ScalarFieldTilde &Adiel_rhoExplicitTilde, ScalarFieldTilde &Adiel_nCavityTilde, IonicGradient *extraForces, bool electricOnly) const =0 |
Fluid-dependent implementation of get_Adiel_and_grad() | |
Abstract base class for the fluid solvers.
FluidSolver::FluidSolver | ( | const Everything & | e, |
const FluidSolverParams & | fsp | ||
) |
atomic positions per species in the relevant coordinate system (depending on embedding option)
Abstract base class constructor - do not use directly - see FluidSolver::createSolver
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inlinevirtual |
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inlinevirtual |
Dump relevant fluid densities (eg. NO and NH) to file(s) the provided pattern will have a single s which may be substituted Fluid solver implementations may override to dump fluid densities, no dumping by default
Reimplemented in NonlinearPCM, SaLSA, and PCM.
double FluidSolver::get_Adiel_and_grad | ( | ScalarFieldTilde * | Adiel_rhoExplicitTilde = 0 , |
ScalarFieldTilde * | Adiel_nCavityTilde = 0 , |
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IonicGradient * | extraForces = 0 , |
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bool | electricOnly = false |
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) | const |
Compute gradients with respect to electronic side variables (if non-null), and return fluid+coupling free energy Any extra forces on explicit ions due to the fluid should be stored in extraForces (if non-null) If electricOnly=true, Adiel_rhoExplicitTilde conatins only the truly electrostatic part of the gradient (distinction relevant only for CANDLE cavity-asymmetry gradient presently) This base-class wrapper handles grid embedding (if necessary) and calls set_internal of the derived class
void FluidSolver::set | ( | const ScalarFieldTilde & | rhoExplicitTilde, |
const ScalarFieldTilde & | nCavityTilde | ||
) |
Set total explicit charge density and effective electron density to use in cavity formation (i.e. including charge balls) and set list of explicit atoms to use in van der Waals corrections This base-class wrapper handles grid embedding (if necessary) and calls set_internal of the derived class