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

a function like f(x)=1/x More...

#include <function_interface.h>

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

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

Public Member Functions
	GeneralTwoElectronInterface (OperatorInfo info, const BoundaryConditions< NDIM > &bc=FunctionDefaults< NDIM >::get_bc(), int kk=FunctionDefaults< NDIM >::get_k())
	constructor: cf the Coulomb kernel
Public Member Functions inherited from madness::TwoElectronInterface< T, NDIM >
	TwoElectronInterface (double lo, double eps, const BoundaryConditions< NDIM > &bc=FunctionDefaults< NDIM >::get_bc(), int kk=FunctionDefaults< NDIM >::get_k())
	constructor: cf the Coulomb kernel
coeffT	coeff (const Key< NDIM > &key) const
	return the coefficients of the function in 6D (x1,y1,z1, x2,y2,z2)
T	operator() (const Vector< double, NDIM > &x) const
	You should implement this to return f(x)
bool	provides_coeff () const
	does this functor directly provide sum coefficients? or only function values?
Public Member Functions inherited from madness::FunctionFunctorInterface< T, NDIM >
	FunctionFunctorInterface ()
virtual	~FunctionFunctorInterface ()
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 bool	screened (const Vector< double, NDIM > &c1, const Vector< double, NDIM > &c2) const
	Can we screen this function based on the bounding box information?
void	set_length_scale (double lo)
	adapt the special level to resolve the smallest length scale
virtual Level	special_level ()
	Override this change level refinement for special points (default is 6)
virtual std::vector< Vector< double, NDIM > >	special_points () const
	Override this to return list of special points to be refined more deeply.
virtual bool	supports_vectorized () const
	Does the interface support a vectorized operator()?
virtual coeffT	values (const keyT &key, const Tensor< double > &tensor) const

Private Member Functions
GFit< double, LDIM >	fit (const double eps) const
	derived classes must implement this – cf GFit.h

Private Attributes
OperatorInfo	info

Static Private Attributes
static constexpr std::size_t	LDIM =NDIM/2

Additional Inherited Members
Public Types inherited from madness::TwoElectronInterface< T, NDIM >
typedef GenTensor< T >	coeffT
Public Types inherited from madness::FunctionFunctorInterface< T, NDIM >
typedef GenTensor< T >	coeffT
typedef Key< NDIM >	keyT
typedef T	value_type
Public Attributes inherited from madness::FunctionFunctorInterface< T, NDIM >
Level	special_level_
Protected Member Functions inherited from madness::TwoElectronInterface< T, NDIM >
void	initialize (const double eps)
	initialize the Gaussian fit; uses the virtual function fit() to fit
Tensor< double >	make_coeff (const Key< NDIM > &key) const
	make the coefficients from the 1d convolution
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)
Protected Attributes inherited from madness::TwoElectronInterface< T, NDIM >
double	hi
	the largest length scale that needs to be represented
int	k
	the wavelet order
double	lo
	the smallest length scale that needs to be represented
std::vector< ConvolutionND< double, NDIM > >	ops
	storing the coefficients
int	rank
	the number of terms in the Gaussian quadrature
Static Protected Attributes inherited from madness::TwoElectronInterface< T, NDIM >
static constexpr std::size_t	LDIM =NDIM/2

Detailed Description

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

a function like f(x)=1/x

Constructor & Destructor Documentation

GeneralTwoElectronInterface()

template<typename T , std::size_t NDIM>

madness::GeneralTwoElectronInterface< T, NDIM >::GeneralTwoElectronInterface ( OperatorInfo  info, const BoundaryConditions< NDIM > &  bc = FunctionDefaults<NDIM>::get_bc(), int  kk = FunctionDefaults<NDIM>::get_k()  )

inline

constructor: cf the Coulomb kernel

Parameters

[in]	lo	the smallest length scale to be resolved
[in]	eps	the accuracy threshold

References madness::BC_PERIODIC, madness::FunctionDefaults< NDIM >::get_cell_width(), madness::TwoElectronInterface< T, NDIM >::hi, madness::OperatorInfo::hi, madness::GeneralTwoElectronInterface< T, NDIM >::info, madness::TwoElectronInterface< T, NDIM >::initialize(), madness::Tensor< T >::normf(), and madness::OperatorInfo::thresh.

Member Function Documentation

fit()

template<typename T , std::size_t NDIM>

GFit< double, LDIM > madness::GeneralTwoElectronInterface< T, NDIM >::fit ( const double  eps ) const

inlineprivatevirtual

derived classes must implement this – cf GFit.h

Implements madness::TwoElectronInterface< T, NDIM >.

References madness::GeneralTwoElectronInterface< T, NDIM >::info.

Member Data Documentation

info

template<typename T , std::size_t NDIM>

OperatorInfo madness::GeneralTwoElectronInterface< T, NDIM >::info

private

Referenced by madness::GeneralTwoElectronInterface< T, NDIM >::GeneralTwoElectronInterface(), and madness::GeneralTwoElectronInterface< T, NDIM >::fit().

LDIM

template<typename T , std::size_t NDIM>

constexpr std::size_t madness::GeneralTwoElectronInterface< T, NDIM >::LDIM =NDIM/2

staticconstexprprivate

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

• function_interface.h