MADNESS: ScreenSolventPotential Class Reference

MADNESS version 0.9

#include <svpe.h>

Public Member Functions
	ScreenSolventPotential (World &world, double &sigma, double &epsilon_1, double &epsilon_2, int &maxiter, std::vector< double > &atomic_radii, std::vector< madness::Vector< double, 3 > > atomic_coords)

realfunc	make_surface_charge (const realfunc &u) const
	Given the full Coulomb potential computes the surface charge. More...

double	make_cav_energy (const double &surface_tension) const

realfunc	ScreenReactionPotential (World &world, int maxiter, const realfunc rhot, bool solventplot) const

Constructor & Destructor Documentation

ScreenSolventPotential::ScreenSolventPotential	(	World &	world,
		double &	sigma,
		double &	epsilon_1,
		double &	epsilon_2,
		int &	maxiter,
		std::vector< double > &	atomic_radii,
		std::vector< madness::Vector< double, 3 > >	atomic_coords
	)

inline

References pi, madness::scale(), madness::truncate(), and madness::Function< T, NDIM >::truncate().

Member Function Documentation

double ScreenSolventPotential::make_cav_energy ( const double & surface_tension ) const

inline

References madness::Function< T, NDIM >::trace().

realfunc ScreenSolventPotential::make_surface_charge ( const realfunc & u ) const

inline

Given the full Coulomb potential computes the surface charge.

References madness::truncate(), and madness::Function< T, NDIM >::world().

Referenced by ScreenReactionPotential().

realfunc ScreenSolventPotential::ScreenReactionPotential	(	World &	world,
		int	maxiter,
		const realfunc	rhot,
		bool	solventplot
	)		const

inline

References make_surface_charge(), max, madness::Function< T, NDIM >::norm2(), op(), madness::plot_line(), madness::plotdx(), madness::print(), print(), madness::Function< T, NDIM >::trace(), madness::truncate(), and madness::NonlinearSolverND< NDIM >::update().

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

svpe.h