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

#include <function_interface.h>

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

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

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

Public Member Functions inherited from madness::TwoElectronInterface< double, 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 More...

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

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

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

Public Member Functions inherited from madness::FunctionFunctorInterface< double, NDIM >
	FunctionFunctorInterface ()

virtual	~FunctionFunctorInterface ()

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

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

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

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

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

virtual void	operator() (const Vector< double , 6 > &xvals, double 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? More...

void	set_length_scale (double lo)
	adapt the special level to resolve the smallest length scale More...

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

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

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

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 More...

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

Additional Inherited Members
Public Types inherited from madness::TwoElectronInterface< double, NDIM >
typedef GenTensor< double >	coeffT

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

typedef Key< NDIM >	keyT

typedef double	value_type

Public Attributes inherited from madness::FunctionFunctorInterface< double, NDIM >
Level	special_level_

Protected Member Functions inherited from madness::TwoElectronInterface< double, NDIM >
void	initialize (const double eps)
	initialize the Gaussian fit; uses the virtual function fit() to fit More...

Tensor< double >	make_coeff (const Key< NDIM > &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...

Protected Attributes inherited from madness::TwoElectronInterface< double, NDIM >
double	hi
	the largest length scale that needs to be represented More...

int	k
	the wavelet order More...

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

std::vector< ConvolutionND< double, NDIM > >	ops
	storing the coefficients More...

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

Static Protected Attributes inherited from madness::TwoElectronInterface< double, NDIM >
static constexpr std::size_t	LDIM

Detailed Description

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

a function like f(x)=1/x

Constructor & Destructor Documentation

◆ ElectronRepulsionInterface()

template<typename T , std::size_t NDIM>

madness::ElectronRepulsionInterface< T, NDIM >::ElectronRepulsionInterface	(	double	lo,
		double	eps,
		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::TwoElectronInterface< double, NDIM >::initialize().

Member Function Documentation

◆ fit()

template<typename T , std::size_t NDIM>

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

inlineprivatevirtual

derived classes must implement this – cf GFit.h

Implements madness::TwoElectronInterface< double, NDIM >.

References madness::GFit< T, NDIM >::CoulombFit(), and madness::TwoElectronInterface< double, NDIM >::hi.

Member Data Documentation

◆ LDIM

template<typename T , std::size_t NDIM>

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

staticconstexprprivate

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

function_interface.h

Public Member Functions

Private Member Functions

Static Private Attributes

Additional Inherited Members

Detailed Description

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

Constructor & Destructor Documentation

◆ ElectronRepulsionInterface()

Member Function Documentation

◆ fit()

Member Data Documentation

◆ LDIM

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