base class to compute the wavelet coefficients for an isotropic 2e-operator More...

#include <function_interface.h>

Inheritance diagram for madness::TwoElectronInterface< T, NDIM >:

Collaboration diagram for madness::TwoElectronInterface< T, NDIM >:

Public Types
typedef GenTensor< T >	coeffT

Public Types inherited from madness::FunctionFunctorInterface< T, NDIM >
typedef GenTensor< T >	coeffT

typedef Key< NDIM >	keyT

Public Member Functions
	TwoElectronInterface (double lo, double eps, const BoundaryConditions< 6 > &bc=FunctionDefaults< 6 >::get_bc(), int kk=FunctionDefaults< 6 >::get_k())
	constructor: cf the Coulomb kernel More...

bool	provides_coeff () const
	does this functor directly provide sum coefficients? or only function values? More...

coeffT	coeff (const Key< NDIM > &key) const
	return the coefficients of the function in 6D (x1,y1,z1, x2,y2,z2) More...

T	operator() (const Vector< double, NDIM > &x) const
	You should implement this to return `f(x)` More...

Public Member Functions inherited from madness::FunctionFunctorInterface< T, NDIM >
virtual bool	screened (const Vector< double, NDIM > &c1, const Vector< double, NDIM > &c2) const
	Can we screen this function based on the bounding box information? More...

virtual bool	supports_vectorized () const
	Does the interface support a vectorized operator()? More...

virtual void	operator() (const Vector< double , 1 > &xvals, T fvals, int npts) const

virtual void	operator() (const Vector< double , 2 > &xvals, T fvals, int npts) const

virtual void	operator() (const Vector< double , 3 > &xvals, T fvals, int npts) const

virtual void	operator() (const Vector< double , 4 > &xvals, T fvals, int npts) const

virtual void	operator() (const Vector< double , 5 > &xvals, T fvals, int npts) const

virtual void	operator() (const Vector< double , 6 > &xvals, T fvals, int npts) const

virtual std::vector< Vector < double, NDIM > >	special_points () const
	Override this to return list of special points to be refined more deeply. More...

virtual Level	special_level ()
	Override this change level refinement for special points (default is 6) More...

virtual	~FunctionFunctorInterface ()

virtual coeffT	values (const keyT &key, const Tensor< double > &tensor) const

Protected Member Functions
Tensor< double >	make_coeff (const Key< 6 > &key) const
	make the coefficients from the 1d convolution More...

Tensor< double >	map_coeff (const Tensor< double > &c) const
	the dimensions are a bit confused (x1,x2, y1,y2, z1,z2) -> (x1,y1,z1, x2,y2,z2) More...

void	initialize (const double eps)
	initialize the Gaussian fit; uses the virtual function fit() to fit More...

virtual GFit< double, 3 >	fit (const double eps) const =0
	derived classes must implement this – cf GFit.h More...

Protected Attributes
std::vector< ConvolutionND < double, 6 > >	ops
	storing the coefficients More...

int	rank
	the number of terms in the Gaussian quadrature More...

int	k
	the wavelet order More...

double	lo
	the smallest length scale that needs to be represented More...

double	hi
	the largest length scale that needs to be represented More...

Detailed Description

template<typename T, std::size_t NDIM>
class madness::TwoElectronInterface< T, NDIM >

base class to compute the wavelet coefficients for an isotropic 2e-operator

all classes that derive from this base class use the Gaussian fitting procedure that has been developed for the BSH operator. We simply reuse the wavelet coefficients that we get from there to avoid evaluating the functions themselves, since the quadrature of singular functions is imprecise and slow.

Member Typedef Documentation

template<typename T, std::size_t NDIM>

typedef GenTensor<T> madness::TwoElectronInterface< T, NDIM >::coeffT

Constructor & Destructor Documentation

template<typename T, std::size_t NDIM>

madness::TwoElectronInterface< T, NDIM >::TwoElectronInterface	(	double	lo,
		double	eps,
		const BoundaryConditions< 6 > &	bc = `FunctionDefaults<6>::get_bc()`,
		int	kk = `FunctionDefaults<6>::get_k()`
	)