FluidSolver Struct Reference

Abstract base class for the fluid solvers. More...

#include <FluidSolver.h>

Inheritance diagram for FluidSolver:

Public Member Functions
	FluidSolver (const Everything &e, const FluidSolverParams &fsp)
	Any non-electrostatic contributions to A_rhoExplicitTilde (removed from dumped d_fluid / d_tot) 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) 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
ScalarFieldTilde	A_rhoNonES
	atomic positions per species in the relevant coordinate system (depending on embedding option)

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) const =0
	Fluid-dependent implementation of get_Adiel_and_grad()

Detailed Description

Abstract base class for the fluid solvers.

Constructor & Destructor Documentation

FluidSolver::FluidSolver	(	const Everything &	e,
		const FluidSolverParams &	fsp
	)

Any non-electrostatic contributions to A_rhoExplicitTilde (removed from dumped d_fluid / d_tot)

Abstract base class constructor - do not use directly - see FluidSolver::createSolver

Member Function Documentation

virtual void FluidSolver::dumpDebug ( const char *  filenamePattern ) const

inlinevirtual

Dump fluid debugging quantities (eg. fluid potential and effective electron density for 3.0) the provided pattern will have a single s which may be substituted Fluid solver implementations may override to dump fluid debug stuff, no dumping by default

Reimplemented in PCM.

virtual void FluidSolver::dumpDensities ( const char *  filenamePattern ) const

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, LinearPCM, and PCM.

double FluidSolver::get_Adiel_and_grad	(	ScalarFieldTilde *	Adiel_rhoExplicitTilde = 0,
		ScalarFieldTilde *	Adiel_nCavityTilde = 0,
		IonicGradient *	extraForces = 0
	)		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) 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

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The documentation for this struct was generated from the following file:

• fluid/FluidSolver.h