MADNESS  0.10.1
Classes | Public Member Functions | Private Member Functions | Private Attributes | Static Private Attributes | List of all members
GygiPot Class Reference
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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 realfuncrho
 
const double & rho_0
 
const realfuncrhot
 
Worldworld
 

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, and rho_0.

Referenced by main().

◆ depsilon_dr()

realfunc GygiPot::depsilon_dr ( ) const
inline

◆ depsilon_drho()

realfunc GygiPot::depsilon_drho ( ) const
inline

References beta, epsilon, and rho_0.

Referenced by main().

◆ dESP_drho()

realfunc GygiPot::dESP_drho ( const realfunc  u) const
inline

References u().

Referenced by main().

◆ dfree_drho()

realfunc GygiPot::dfree_drho ( ) const
inline

References beta, Gamma, rho_0, and madness::Function< T, NDIM >::world().

Referenced by main().

◆ epsilon_rho()

realfunc GygiPot::epsilon_rho ( ) const
inline

References epsilon.

Referenced by main().

◆ ESP()

realfunc GygiPot::ESP ( World world) const
inline

◆ grad_rho()

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

◆ GuessPotential()

realfunc GygiPot::GuessPotential ( World world) const
inline

◆ make_surfcharge()

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

References madness::constants::pi, madness::truncate(), and u().

Referenced by main().

◆ MolecularPotential()

realfunc GygiPot::MolecularPotential ( ) const
inline

◆ ratio_rho()

realfunc GygiPot::ratio_rho ( ) const
inlineprivate

◆ re_epsilon_rho()

realfunc GygiPot::re_epsilon_rho ( ) const
inline

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

Referenced by main().

◆ re_grad_rho()

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

◆ re_one_plus_ratio_rho()

realfunc GygiPot::re_one_plus_ratio_rho ( ) const
inlineprivate

◆ rho_beta_one()

realfunc GygiPot::rho_beta_one ( ) const
inlineprivate

◆ V_epsilon()

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

References madness::constants::pi, and u().

Referenced by main().

Member Data Documentation

◆ cutrho

const double GygiPot::cutrho = 1e-8
staticprivate

◆ epsilon

const double& GygiPot::epsilon
private

◆ Gamma

const double& GygiPot::Gamma
private

◆ maxiter

const int& GygiPot::maxiter
private

◆ rho

const realfunc& GygiPot::rho
private

◆ rho_0

const double& GygiPot::rho_0
private

◆ rhot

const realfunc& GygiPot::rhot
private

◆ world

World& GygiPot::world
private

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