a function like f(x) = (1 - exp(-mu x))/(2 gamma) More...

#include <function_interface.h>

Inheritance diagram for madness::SlaterF12Interface:

[legend]

Collaboration diagram for madness::SlaterF12Interface:

[legend]

Public Member Functions
	SlaterF12Interface (double mu, double lo, double eps, const BoundaryConditions< 6 > &bc=FunctionDefaults< 6 >::get_bc(), int kk=FunctionDefaults< 6 >::get_k())
	constructor: cf the Coulomb kernel

Public Member Functions inherited from madness::TwoElectronInterface< double, 6 >
	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)

double	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 () const
	Override this to change the minimum level of refinement at 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, 3 >	fit (const double eps) const
	derived classes must implement this – cf GFit.h

Private Attributes
double	mu

Additional Inherited Members
Public Types inherited from madness::TwoElectronInterface< double, 6 >
typedef GenTensor< double >	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< double, 6 >
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< double, 6 >
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< double, 6 >
static constexpr std::size_t	LDIM

Detailed Description

a function like f(x) = (1 - exp(-mu x))/(2 gamma)

Constructor & Destructor Documentation

◆ SlaterF12Interface()

madness::SlaterF12Interface::SlaterF12Interface	(	double	mu,
		double	lo,
		double	eps,
		const BoundaryConditions< 6 > &	bc = `FunctionDefaults<6>::get_bc()`,
		int	kk = `FunctionDefaults<6>::get_k()`
	)