Provides the common functionality/interface of all 1D convolutions. More...

#include <convolution1d.h>

Inheritance diagram for madness::Convolution1D< Q >:

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Collaboration diagram for madness::Convolution1D< Q >:

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Public Types
typedef Q	opT
	The apply function uses this to infer resultT=opT*inputT.

Public Member Functions
	Convolution1D (int k, int npt, int maxR, double bloch_k=0.0, KernelRange rng={})

virtual	~Convolution1D ()

bool	get_issmall (Level n, Translation lx) const

const Tensor< Q > &	get_rnlp (Level n, Translation lx) const

virtual bool	issmall (Level n, Translation lx) const =0

bool	lattice_summed () const

const ConvolutionData1D< Q > *	mod_nonstandard (const Key< 2 > &op_key) const
	Returns a pointer to the cached modified make_nonstandard form of the operator.

virtual Level	natural_level () const
	Returns the level for projection.

const ConvolutionData1D< Q > *	nonstandard (Level n, Translation lx) const
	Returns a pointer to the cached make_nonstandard form of the operator.

Q	phase (double R) const

bool	range_restricted () const

const Tensor< Q > &	rnlij (Level n, Translation lx, bool do_transpose=false) const
	Computes the transition matrix elements for the convolution for n,l.

virtual Tensor< Q >	rnlp (Level n, Translation lx) const =0
	Compute the projection of the operator onto the double order polynomials.

bool	rnlp_is_zero (Level n, Translation l) const

Public Attributes
double	bloch_k
	k in exp(i k R) Bloch phase factor folded into lattice sum

Tensor< double >	c

Tensor< double >	hg

Tensor< double >	hgT

Tensor< double >	hgT2k

int	k
	Wavelet order.

int	maxR
	Number of lattice translations for sum.

SimpleCache< ConvolutionData1D< Q >, 2 >	mod_ns_cache

int	npt
	Number of quadrature points (is this used?)

SimpleCache< ConvolutionData1D< Q >, 1 >	ns_cache

Tensor< double >	quad_w

Tensor< double >	quad_x

KernelRange	range
	if range is nonnull, kernel range limited to to range (in simulation cell units), useful for finite-range convolutions with periodic functions

SimpleCache< Tensor< Q >, 1 >	rnlij_cache

SimpleCache< Tensor< Q >, 1 >	rnlp_cache

Detailed Description

template<typename Q>
class madness::Convolution1D< Q >

Provides the common functionality/interface of all 1D convolutions.

interface for 1 term and for 1 dimension; the actual data are kept in ConvolutionData1D Derived classes must implement rnlp, issmall, natural_level

Member Typedef Documentation

◆ opT

template<typename Q >

typedef Q madness::Convolution1D< Q >::opT

The apply function uses this to infer resultT=opT*inputT.

Constructor & Destructor Documentation

◆ ~Convolution1D()

template<typename Q >

virtual madness::Convolution1D< Q >::~Convolution1D ( )

inlinevirtual

◆ Convolution1D()

template<typename Q >

madness::Convolution1D< Q >::Convolution1D	(	int	k,
		int	npt,
		int	maxR,
		double	bloch_k = `0.0`,
		KernelRange	rng = `{}`
	)

inline

Member Function Documentation

◆ get_issmall()

template<typename Q >

bool madness::Convolution1D< Q >::get_issmall	(	Level	n,
		Translation	lx
	)		const

inline

Returns: true if the block of [r^n_l]_ij is expected to be small

Note: unlike issmall(), this handles periodicity and range restriction

References is_small(), madness::Convolution1D< Q >::issmall(), madness::Convolution1D< Q >::lattice_summed(), madness::Convolution1D< Q >::maxR, R, madness::Convolution1D< Q >::range_restricted(), and madness::Convolution1D< Q >::rnlp_is_zero().

Referenced by madness::Convolution1D< Q >::get_rnlp(), and madness::Convolution1D< Q >::nonstandard().

◆ get_rnlp()

template<typename Q >

const Tensor< Q > & madness::Convolution1D< Q >::get_rnlp	(	Level	n,
		Translation	lx
	)		const

inline

References madness::copy(), madness::Tensor< T >::gaxpy(), madness::Convolution1D< Q >::get_issmall(), madness::Convolution1D< Q >::get_rnlp(), madness::Convolution1D< Q >::hgT2k, madness::Convolution1D< Q >::k, madness::Convolution1D< Q >::lattice_summed(), madness::Convolution1D< Q >::maxR, madness::Convolution1D< Q >::natural_level(), p(), madness::Convolution1D< Q >::phase(), R, madness::Convolution1D< Q >::rnlp(), madness::Convolution1D< Q >::rnlp_cache, and madness::transform().

Referenced by madness::GenericConvolution1D< Q, opT >::GenericConvolution1D(), madness::Convolution1D< Q >::get_rnlp(), and madness::Convolution1D< Q >::rnlij().

◆ issmall()

template<typename Q >

virtual bool madness::Convolution1D< Q >::issmall	(	Level	n,
		Translation	lx
	)		const

pure virtual

Returns: true if the block of [r^n_l]_ij is expected to be small

Implemented in madness::GenericConvolution1D< Q, opT >, and madness::GaussianConvolution1D< Q >.

Referenced by madness::Convolution1D< Q >::get_issmall().

◆ lattice_summed()

template<typename Q >

bool madness::Convolution1D< Q >::lattice_summed ( ) const

inline

References madness::Convolution1D< Q >::maxR.

Referenced by madness::Convolution1D< Q >::get_issmall(), and madness::Convolution1D< Q >::get_rnlp().

◆ mod_nonstandard()

template<typename Q >

const ConvolutionData1D< Q > * madness::Convolution1D< Q >::mod_nonstandard ( const Key< 2 > & op_key ) const

inline

Returns a pointer to the cached modified make_nonstandard form of the operator.

Parameters

[in] op_key holds the scale and the source and target translations

Returns: a pointer to the cached modified make_nonstandard form of the operator

References madness::copy(), madness::fast_transpose(), madness::Convolution1D< Q >::hg, madness::Convolution1D< Q >::k, madness::Key< NDIM >::level(), MADNESS_ASSERT, madness::Convolution1D< Q >::mod_ns_cache, p(), madness::Tensor< T >::ptr(), R, madness::Convolution1D< Q >::rnlij(), s0, T(), madness::transform(), and madness::Key< NDIM >::translation().

◆ natural_level()

template<typename Q >

virtual Level madness::Convolution1D< Q >::natural_level ( ) const

inlinevirtual

Returns the level for projection.

Reimplemented in madness::GenericConvolution1D< Q, opT >, and madness::GaussianConvolution1D< Q >.

Referenced by madness::Convolution1D< Q >::get_rnlp().

◆ nonstandard()

template<typename Q >

const ConvolutionData1D< Q > * madness::Convolution1D< Q >::nonstandard	(	Level	n,
		Translation	lx
	)		const

inline

Returns a pointer to the cached make_nonstandard form of the operator.

References madness::copy_2d_patch(), madness::fast_transpose(), madness::Convolution1D< Q >::get_issmall(), madness::Convolution1D< Q >::hgT, madness::Convolution1D< Q >::k, madness::Convolution1D< Q >::ns_cache, p(), madness::Tensor< T >::ptr(), R, madness::Convolution1D< Q >::rnlij(), s0, T(), and madness::transform().

◆ phase()

template<typename Q >

Q madness::Convolution1D< Q >::phase ( double R ) const

inline

References madness::Convolution1D< Q >::bloch_k, Q(), and R.

Referenced by madness::Convolution1D< Q >::get_rnlp().

◆ range_restricted()

template<typename Q >

bool madness::Convolution1D< Q >::range_restricted ( ) const

inline

References madness::KernelRange::finite(), and madness::Convolution1D< Q >::range.

Referenced by madness::Convolution1D< Q >::get_issmall(), and madness::Convolution1D< Q >::rnlp_is_zero().

◆ rnlij()

template<typename Q >

const Tensor< Q > & madness::Convolution1D< Q >::rnlij	(	Level	n,
		Translation	lx,
		bool	do_transpose = `false`
	)		const

inline

Computes the transition matrix elements for the convolution for n,l.

Returns the tensor

r(i,j) = int(K(x-y) phi[n0](x) phi[nl](y), x=0..1, y=0..1)

K

vecfuncT K(vecfuncT &ket, vecfuncT &bra, vecfuncT &vf)

This is computed from the matrix elements over the correlation function which in turn are computed from the matrix elements over the double order legendre polynomials.