MADNESS: GygiPot Class Reference

MADNESS 0.10.1

Collaboration diagram for GygiPot:

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Classes
struct	Pow

struct	Pow_beta_one

struct	Reciprocal

Public Member Functions
	GygiPot (const realfunc &rho, const realfunc &rhot, const double &rho_0, const double &epsilon, const int &maxiter, World &world, const double Gamma)

double	cavitation_energy () const

realfunc	depsilon_dr () const

realfunc	depsilon_drho () const

realfunc	dESP_drho (const realfunc u) const

realfunc	dfree_drho () const

realfunc	epsilon_rho () const

realfunc	ESP (World &world) const

realfunc	GuessPotential (World &world) const

realfunc	make_surfcharge (const realfunc &u) const

realfunc	MolecularPotential () const

realfunc	re_epsilon_rho () const

realfunc	V_epsilon (const realfunc &u) const

Private Member Functions
realfunc	grad_rho (const realfunc &dens) const

realfunc	ratio_rho () const

realfunc	re_grad_rho (const realfunc &dens) const

realfunc	re_one_plus_ratio_rho () const

realfunc	rho_beta_one () const

Private Attributes
const double &	epsilon

const double &	Gamma

const int &	maxiter

const realfunc &	rho

const double &	rho_0

const realfunc &	rhot

World &	world

Static Private Attributes
static const double	cutrho = 1e-8

Constructor & Destructor Documentation

◆ GygiPot()

GygiPot::GygiPot	(	const realfunc &	rho,
		const realfunc &	rhot,
		const double &	rho_0,
		const double &	epsilon,
		const int &	maxiter,
		World &	world,
		const double	Gamma
	)

inline

Member Function Documentation

◆ cavitation_energy()

double GygiPot::cavitation_energy ( ) const

inline

References beta, Gamma, grad_rho(), madness::nonlinear_vector_solver(), madness::Function< T, NDIM >::norm2(), rho, and rho_0.

◆ depsilon_dr()

realfunc GygiPot::depsilon_dr ( ) const

inline

References depsilon_drho(), grad_rho(), and rhot.

Referenced by make_surfcharge().

◆ depsilon_drho()

realfunc GygiPot::depsilon_drho ( ) const

inline

References beta, epsilon, madness::nonlinear_vector_solver(), re_one_plus_ratio_rho(), rho_0, and rho_beta_one().

Referenced by depsilon_dr(), and V_epsilon().

◆ dESP_drho()

realfunc GygiPot::dESP_drho ( const realfunc u ) const

inline

References u(), and V_epsilon().

◆ dfree_drho()

realfunc GygiPot::dfree_drho ( ) const

inline

References beta, Gamma, grad_rho(), madness::nonlinear_vector_solver(), madness::Function< T, NDIM >::norm2(), re_grad_rho(), rho, rho_0, rhot, and madness::Function< T, NDIM >::world().

◆ epsilon_rho()

realfunc GygiPot::epsilon_rho ( ) const

inline

References epsilon, ratio_rho(), and re_one_plus_ratio_rho().

Referenced by re_epsilon_rho().

◆ ESP()

realfunc GygiPot::ESP ( World & world ) const

inline

References madness::CoulombOperator(), e(), GuessPotential(), make_surfcharge(), maxiter, MolecularPotential(), madness::nonlinear_vector_solver(), madness::Function< T, NDIM >::norm2(), op(), madness::print(), madness::World::rank(), madness::NonlinearSolverND< NDIM >::update(), madness::wall_time(), and world.

◆ grad_rho()

realfunc GygiPot::grad_rho ( const realfunc & dens ) const

inlineprivate

References madness::nonlinear_vector_solver().

Referenced by cavitation_energy(), depsilon_dr(), dfree_drho(), make_surfcharge(), re_grad_rho(), and V_epsilon().

◆ GuessPotential()

realfunc GygiPot::GuessPotential ( World & world ) const

inline

References madness::CoulombOperator(), madness::FunctionDefaults< NDIM >::get_thresh(), op(), re_epsilon_rho(), rho, and world.

Referenced by ESP().

◆ make_surfcharge()

realfunc GygiPot::make_surfcharge ( const realfunc & u ) const

inline

References depsilon_dr(), grad_rho(), madness::nonlinear_vector_solver(), madness::constants::pi, re_epsilon_rho(), madness::truncate(), and u().

Referenced by ESP().

◆ MolecularPotential()

realfunc GygiPot::MolecularPotential ( ) const

inline

References re_epsilon_rho(), and rho.

Referenced by ESP().

◆ ratio_rho()

realfunc GygiPot::ratio_rho ( ) const

inlineprivate

References madness::nonlinear_vector_solver(), rho_0, rhot, and madness::Function< T, NDIM >::unaryop().

Referenced by epsilon_rho(), and re_one_plus_ratio_rho().

◆ re_epsilon_rho()

realfunc GygiPot::re_epsilon_rho ( ) const

inline

References epsilon_rho(), and madness::Function< T, NDIM >::unaryop().

Referenced by GuessPotential(), make_surfcharge(), and MolecularPotential().

◆ re_grad_rho()

realfunc GygiPot::re_grad_rho ( const realfunc & dens ) const

inlineprivate

References grad_rho(), madness::nonlinear_vector_solver(), and madness::Function< T, NDIM >::unaryop().

Referenced by dfree_drho().

◆ re_one_plus_ratio_rho()

realfunc GygiPot::re_one_plus_ratio_rho ( ) const

inlineprivate

References ratio_rho(), and madness::Function< T, NDIM >::unaryop().

Referenced by depsilon_drho(), and epsilon_rho().

◆ rho_beta_one()

realfunc GygiPot::rho_beta_one ( ) const

inlineprivate

References madness::nonlinear_vector_solver(), rho_0, rhot, and madness::Function< T, NDIM >::unaryop().

Referenced by depsilon_drho().

◆ V_epsilon()

realfunc GygiPot::V_epsilon ( const realfunc & u ) const

inline

References depsilon_drho(), grad_rho(), madness::nonlinear_vector_solver(), madness::constants::pi, and u().

Referenced by dESP_drho().

Member Data Documentation

◆ cutrho

const double GygiPot::cutrho = 1e-8

staticprivate

Referenced by GygiPot::Pow< T, DIM >::operator()(), and GygiPot::Pow_beta_one< T, DIM >::operator()().

◆ epsilon

const double& GygiPot::epsilon

private

Referenced by depsilon_drho(), and epsilon_rho().

◆ Gamma

const double& GygiPot::Gamma

private

Referenced by cavitation_energy(), and dfree_drho().

◆ maxiter

const int& GygiPot::maxiter

private

Referenced by ESP().

◆ rho

const realfunc& GygiPot::rho

private

Referenced by cavitation_energy(), dfree_drho(), GuessPotential(), and MolecularPotential().

◆ rho_0

const double& GygiPot::rho_0

private

Referenced by cavitation_energy(), depsilon_drho(), dfree_drho(), ratio_rho(), and rho_beta_one().

◆ rhot

const realfunc& GygiPot::rhot

private

Referenced by depsilon_dr(), dfree_drho(), ratio_rho(), and rho_beta_one().

◆ world

World& GygiPot::world

private

Referenced by ESP(), and GuessPotential().

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

gygi_soltion.cc