madness::GFit< T, NDIM > Class Template Reference

#include <gfit.h>

Public Member Functions
	GFit ()
	default ctor does nothing More...
Tensor< T >	coeffs () const
	return the coefficients of the fit More...
Tensor< T >	exponents () const
	return the exponents of the fit More...
void	truncate_periodic_expansion (Tensor< double > &c, Tensor< double > &e, double L, bool discardG0) const

Static Public Member Functions
static GFit	CoulombFit (double lo, double hi, double eps, bool prnt=false)
	return a fit for the Coulomb function More...
static GFit	BSHFit (double mu, double lo, double hi, double eps, bool prnt=false)
	return a fit for the bound-state Helmholtz function More...
static GFit	SlaterFit (double gamma, double lo, double hi, double eps, bool prnt=false)
	return a fit for the Slater function More...
static GFit	GeneralFit ()
	return a fit for a general isotropic function More...

Constructor & Destructor Documentation

template<typename T, std::size_t NDIM>

madness::GFit< T, NDIM >::GFit ( )

inline

default ctor does nothing

Referenced by madness::GFit< T, NDIM >::GeneralFit().

Member Function Documentation

template<typename T, std::size_t NDIM>

static GFit madness::GFit< T, NDIM >::BSHFit ( double  mu, double  lo, double  hi, double  eps, bool  prnt = false  )

inlinestatic

return a fit for the bound-state Helmholtz function

the BSH function is defined by f(r) = exp(- r)/r

Parameters

[in]	mu	the exponent of the BSH
[in]	lo	the smallest length scale that needs to be precisely represented
[in]	hi	the largest length scale that needs to be precisely represented
[in]	eps	the precision threshold [in] prnt print level

References fit(), and NDIM.

Referenced by madness::GFit< T, NDIM >::CoulombFit().

template<typename T, std::size_t NDIM>

Tensor<T> madness::GFit< T, NDIM >::coeffs ( ) const

inline

return the coefficients of the fit

Referenced by madness::TwoElectronInterface< double, 6 >::initialize().

template<typename T, std::size_t NDIM>

static GFit madness::GFit< T, NDIM >::CoulombFit ( double  lo, double  hi, double  eps, bool  prnt = false  )

inlinestatic

return a fit for the Coulomb function

References madness::GFit< T, NDIM >::BSHFit(), fit(), and madness::constants::pi.

template<typename T, std::size_t NDIM>

Tensor<T> madness::GFit< T, NDIM >::exponents ( ) const

inline

return the exponents of the fit

Referenced by madness::TwoElectronInterface< double, 6 >::initialize().

template<typename T, std::size_t NDIM>

static GFit madness::GFit< T, NDIM >::GeneralFit ( )

inlinestatic

return a fit for a general isotropic function

note that the error is controlled over a uniform grid, the boundaries will be poorly represented in general. Following Beylkin 2005

References madness::GFit< T, NDIM >::GFit(), and MADNESS_EXCEPTION.

template<typename T, std::size_t NDIM>

static GFit madness::GFit< T, NDIM >::SlaterFit ( double  gamma, double  lo, double  hi, double  eps, bool  prnt = false  )

inlinestatic

return a fit for the Slater function

the Slater function is defined by f(r) = exp(- r)

Parameters

[in]	gamma	the exponent of the Slater function
[in]	lo	the smallest length scale that needs to be precisely represented
[in]	hi	the largest length scale that needs to be precisely represented
[in]	eps	the precision threshold [in] prnt print level

References fit().

template<typename T, std::size_t NDIM>

void madness::GFit< T, NDIM >::truncate_periodic_expansion ( Tensor< double > &  c, Tensor< double > &  e, double  L, bool  discardG0  ) const

inline

References c.

---

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

• gfit.h