Convolutions in separated form (including Gaussian) More...

#include <operator.h>

Inheritance diagram for madness::SeparatedConvolution< Q, NDIM >:

Collaboration diagram for madness::SeparatedConvolution< Q, NDIM >:

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

typedef Key< NDIM >	keyT

Public Member Functions
bool &	modified ()

const bool &	modified () const

int &	particle ()

const int &	particle () const

bool &	destructive ()

const bool &	destructive () const

const double &	gamma () const

const double &	mu () const

	SeparatedConvolution (World &world, std::vector< std::shared_ptr< Convolution1D< Q > > > &argops, const BoundaryConditions< NDIM > &bc=FunctionDefaults< NDIM >::get_bc(), long k=FunctionDefaults< NDIM >::get_k(), bool doleaves=false)

	SeparatedConvolution (World &world, std::vector< ConvolutionND< Q, NDIM > > &argops, const BoundaryConditions< NDIM > &bc=FunctionDefaults< NDIM >::get_bc(), long k=FunctionDefaults< NDIM >::get_k(), bool doleaves=false)

	SeparatedConvolution (World &world, const Tensor< Q > &coeff, const Tensor< double > &expnt, const BoundaryConditions< NDIM > &bc=FunctionDefaults< NDIM >::get_bc(), int k=FunctionDefaults< NDIM >::get_k(), bool doleaves=false, double mu=0.0)
	Constructor for Gaussian Convolutions (mostly for backward compatability) More...

	SeparatedConvolution (World &world, Vector< double, NDIM > args, const Tensor< Q > &coeff, const Tensor< double > &expnt, const BoundaryConditions< NDIM > &bc=FunctionDefaults< NDIM >::get_bc(), int k=FunctionDefaults< NDIM >::get_k(), bool doleaves=false)
	WSTHORNTON Constructor for Gaussian Convolutions (mostly for backward compatability) More...

virtual	~SeparatedConvolution ()

void	print_timer () const

void	reset_timer () const

const BoundaryConditions< NDIM > &	get_bc () const

const std::vector< Key< NDIM > > &	get_disp (Level n) const

double	norm (Level n, const Key< NDIM > &d, const Key< NDIM > &source_key) const
	return the operator norm for all terms, all dimensions and 1 displacement More...

template<size_t FDIM>
disable_if_c< FDIM==NDIM, Key < NDIM > >::type	get_source_key (const Key< FDIM > key) const
	return that part of a hi-dim key that serves as the base for displacements of this operator More...

template<size_t FDIM>
enable_if_c< FDIM==NDIM, Key < NDIM > >::type	get_source_key (const Key< FDIM > key) const
	return that part of a hi-dim key that serves as the base for displacements of this operator More...

template<typename T , size_t FDIM>
Function< TENSOR_RESULT_TYPE(T, Q), FDIM >	operator() (const Function< T, FDIM > &f) const
	apply this operator on a function f More...

template<typename T , size_t LDIM>
Function< TENSOR_RESULT_TYPE(T, Q), LDIM+LDIM >	operator() (const Function< T, LDIM > &f1, const Function< Q, LDIM > &f2) const
	apply this operator on a separable function f(1,2) = f(1) f(2) More...

template<typename T >
Tensor< TENSOR_RESULT_TYPE(T, Q)>	apply (const Key< NDIM > &source, const Key< NDIM > &shift, const Tensor< T > &coeff, double tol) const
	apply this operator on coefficients in full rank form More...

template<typename T >
GenTensor< TENSOR_RESULT_TYPE(T, Q)>	apply2_lowdim (const Key< NDIM > &source, const Key< NDIM > &shift, const GenTensor< T > &coeff, double tol, double tol2) const
	apply this operator on only 1 particle of the coefficients in low rank form More...

template<typename T >
GenTensor< TENSOR_RESULT_TYPE(T, Q)>	apply2 (const Key< NDIM > &source, const Key< NDIM > &shift, const GenTensor< T > &coeff, double tol, double tol2) const
	apply this operator on coefficients in low rank form More...

template<typename T >
double	estimate_costs (const Key< NDIM > &source, const Key< NDIM > &shift, const GenTensor< T > &coeff, double tol, double tol2) const
	estimate the ratio of cost of full rank versus low rank More...

Public Member Functions inherited from madness::WorldObject< SeparatedConvolution< Q, NDIM > >
	WorldObject (World &world)
	Associates object with globally unique ID. More...

const uniqueidT &	id () const
	Returns the globally unique object ID. More...

World &	get_world () const
	Returns a reference to the world. More...

detail::task_result_type < memfnT >::futureT	send (ProcessID dest, memfnT memfn) const

detail::task_result_type < memfnT >::futureT	send (ProcessID dest, memfnT memfn, const a1T &a1) const

detail::task_result_type < memfnT >::futureT	send (ProcessID dest, memfnT memfn, const a1T &a1, const a2T &a2) const

detail::task_result_type < memfnT >::futureT	send (ProcessID dest, memfnT memfn, const a1T &a1, const a2T &a2, const a3T &a3) const

detail::task_result_type < memfnT >::futureT	send (ProcessID dest, memfnT memfn, const a1T &a1, const a2T &a2, const a3T &a3, const a4T &a4) const

detail::task_result_type < memfnT >::futureT	send (ProcessID dest, memfnT memfn, const a1T &a1, const a2T &a2, const a3T &a3, const a4T &a4, const a5T &a5) const

detail::task_result_type < memfnT >::futureT	send (ProcessID dest, memfnT memfn, const a1T &a1, const a2T &a2, const a3T &a3, const a4T &a4, const a5T &a5, const a6T &a6) const

detail::task_result_type < memfnT >::futureT	send (ProcessID dest, memfnT memfn, const a1T &a1, const a2T &a2, const a3T &a3, const a4T &a4, const a5T &a5, const a6T &a6, const a7T &a7) const

detail::task_result_type < memfnT >::futureT	send (ProcessID dest, memfnT memfn, const a1T &a1, const a2T &a2, const a3T &a3, const a4T &a4, const a5T &a5, const a6T &a6, const a7T &a7, const a8T &a8) const

detail::task_result_type < memfnT >::futureT	send (ProcessID dest, memfnT memfn, const a1T &a1, const a2T &a2, const a3T &a3, const a4T &a4, const a5T &a5, const a6T &a6, const a7T &a7, const a8T &a8, const a9T &a9) const

detail::task_result_type < memfnT >::futureT	task (ProcessID dest, memfnT memfn, const TaskAttributes &attr=TaskAttributes()) const
	Sends task to derived class method "returnT (this->*memfn)(a1,a2,a3,a4,a5,a6,a7,a8,a9)". More...

detail::task_result_type < memfnT >::futureT	task (ProcessID dest, memfnT memfn, const a1T &a1, const TaskAttributes &attr=TaskAttributes()) const
	Sends task to derived class method "returnT (this->*memfn)(a1)". More...

detail::task_result_type < memfnT >::futureT	task (ProcessID dest, memfnT memfn, const a1T &a1, const a2T &a2, const TaskAttributes &attr=TaskAttributes()) const
	Sends task to derived class method "returnT (this->*memfn)(a1,a2)". More...

detail::task_result_type < memfnT >::futureT	task (ProcessID dest, memfnT memfn, const a1T &a1, const a2T &a2, const a3T &a3, const TaskAttributes &attr=TaskAttributes()) const
	Sends task to derived class method "returnT (this->*memfn)(a1,a2,a3)". More...

detail::task_result_type < memfnT >::futureT	task (ProcessID dest, memfnT memfn, const a1T &a1, const a2T &a2, const a3T &a3, const a4T &a4, const TaskAttributes &attr=TaskAttributes()) const
	Sends task to derived class method "returnT (this->*memfn)(a1,a2,a3,a4)". More...

detail::task_result_type < memfnT >::futureT	task (ProcessID dest, memfnT memfn, const a1T &a1, const a2T &a2, const a3T &a3, const a4T &a4, const a5T &a5, const TaskAttributes &attr=TaskAttributes()) const
	Sends task to derived class method "returnT (this->*memfn)(a1,a2,a3,a4,a5)". More...

detail::task_result_type < memfnT >::futureT	task (ProcessID dest, memfnT memfn, const a1T &a1, const a2T &a2, const a3T &a3, const a4T &a4, const a5T &a5, const a6T &a6, const TaskAttributes &attr=TaskAttributes()) const
	Sends task to derived class method "returnT (this->*memfn)(a1,a2,a3,a4,a5,a6)". More...

detail::task_result_type < memfnT >::futureT	task (ProcessID dest, memfnT memfn, const a1T &a1, const a2T &a2, const a3T &a3, const a4T &a4, const a5T &a5, const a6T &a6, const a7T &a7, const TaskAttributes &attr=TaskAttributes()) const
	Sends task to derived class method "returnT (this->*memfn)(a1,a2,a3,a4,a5,a6,a7)". More...

detail::task_result_type < memfnT >::futureT	task (ProcessID dest, memfnT memfn, const a1T &a1, const a2T &a2, const a3T &a3, const a4T &a4, const a5T &a5, const a6T &a6, const a7T &a7, const a8T &a8, const TaskAttributes &attr=TaskAttributes()) const
	Sends task to derived class method "returnT (this->*memfn)(a1,a2,a3,a4,a5,a6,a7,a8)". More...

detail::task_result_type < memfnT >::futureT	task (ProcessID dest, memfnT memfn, const a1T &a1, const a2T &a2, const a3T &a3, const a4T &a4, const a5T &a5, const a6T &a6, const a7T &a7, const a8T &a8, const a9T &a9, const TaskAttributes &attr=TaskAttributes()) const
	Sends task to derived class method "returnT (this->*memfn)(a1,a2,a3,a4,a5,a6,a7,a8,a9)". More...

virtual	~WorldObject ()

Public Attributes
bool	doleaves
	If should be applied to leaf coefficients ... false by default. More...

bool	isperiodicsum

bool	modified_
	use modified NS form More...

int	particle_

bool	destructive_
	destroy the argument or restore it (expensive for 6d functions) More...

Timer	timer_full

Timer	timer_low_transf

Timer	timer_low_accumulate

bool	is_slaterf12

double	mu_

Public Attributes inherited from madness::WorldObject< SeparatedConvolution< Q, NDIM > >
World &	world
	Think globally act locally. More...

Static Public Attributes
static const size_t	opdim =NDIM

Additional Inherited Members
Protected Member Functions inherited from madness::WorldObject< SeparatedConvolution< Q, NDIM > >
void	process_pending ()
	To be called from derived constructor to process pending messages. More...

Detailed Description

template<typename Q, std::size_t NDIM>
class madness::SeparatedConvolution< Q, NDIM >

Convolutions in separated form (including Gaussian)

Member Typedef Documentation

template<typename Q, std::size_t NDIM>

typedef Key<NDIM> madness::SeparatedConvolution< Q, NDIM >::keyT

template<typename Q, std::size_t NDIM>

typedef Q madness::SeparatedConvolution< Q, NDIM >::opT

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

Constructor & Destructor Documentation

template<typename Q, std::size_t NDIM>

madness::SeparatedConvolution< Q, NDIM >::SeparatedConvolution	(	World &	world,
		std::vector< std::shared_ptr< Convolution1D< Q > > > &	argops,
		const BoundaryConditions< NDIM > &	bc = `FunctionDefaults<NDIM>::get_bc()`,
		long	k = `FunctionDefaults<NDIM>::get_k()`,
		bool	doleaves = `false`
	)

inline

template<typename Q, std::size_t NDIM>

madness::SeparatedConvolution< Q, NDIM >::SeparatedConvolution	(	World &	world,
		std::vector< ConvolutionND< Q, NDIM > > &	argops,
		const BoundaryConditions< NDIM > &	bc = `FunctionDefaults<NDIM>::get_bc()`,
		long	k = `FunctionDefaults<NDIM>::get_k()`,
		bool	doleaves = `false`
	)

inline

template<typename Q, std::size_t NDIM>

madness::SeparatedConvolution< Q, NDIM >::SeparatedConvolution	(	World &	world,
		const Tensor< Q > &	coeff,
		const Tensor< double > &	expnt,
		const BoundaryConditions< NDIM > &	bc = `FunctionDefaults<NDIM>::get_bc()`,
		int	k = `FunctionDefaults<NDIM>::get_k()`,
		bool	doleaves = `false`,
		double	mu = `0.0`
	)

inline

Constructor for Gaussian Convolutions (mostly for backward compatability)

template<typename Q, std::size_t NDIM>

madness::SeparatedConvolution< Q, NDIM >::SeparatedConvolution	(	World &	world,
		Vector< double, NDIM >	args,
		const Tensor< Q > &	coeff,
		const Tensor< double > &	expnt,
		const BoundaryConditions< NDIM > &	bc = `FunctionDefaults<NDIM>::get_bc()`,
		int	k = `FunctionDefaults<NDIM>::get_k()`,
		bool	doleaves = `false`
	)

inline

WSTHORNTON Constructor for Gaussian Convolutions (mostly for backward compatability)

template<typename Q, std::size_t NDIM>

virtual madness::SeparatedConvolution< Q, NDIM >::~SeparatedConvolution ( )

inlinevirtual

Member Function Documentation

template<typename Q, std::size_t NDIM>

template<typename T >

Tensor<TENSOR_RESULT_TYPE(T,Q)> madness::SeparatedConvolution< Q, NDIM >::apply	(	const Key< NDIM > &	source,
		const Key< NDIM > &	shift,
		const Tensor< T > &	coeff,
		double	tol
	)		const

inline

apply this operator on coefficients in full rank form

Parameters

[in]	coeff	source coeffs in full rank
[in]	source	the source key
[in]	shift	the displacement, where the source coeffs come from
[in]	tol	thresh/#neigh*cnorm

Returns: a tensor of full rank with the result op(coeff)

SeparatedConvolutionData keeps data for all terms and all dimensions and 1 displacement

template<typename Q, std::size_t NDIM>

template<typename T >

GenTensor<TENSOR_RESULT_TYPE(T,Q)> madness::SeparatedConvolution< Q, NDIM >::apply2	(	const Key< NDIM > &	source,
		const Key< NDIM > &	shift,
		const GenTensor< T > &	coeff,
		double	tol,
		double	tol2
	)		const

inline

apply this operator on coefficients in low rank form

Parameters

[in]	coeff	source coeffs in SVD (=optimal!) form
[in]	tol	thresh/#neigh*cnorm
[in]	tol2	thresh/#neigh

template<typename Q, std::size_t NDIM>

template<typename T >

GenTensor<TENSOR_RESULT_TYPE(T,Q)> madness::SeparatedConvolution< Q, NDIM >::apply2_lowdim	(	const Key< NDIM > &	source,
		const Key< NDIM > &	shift,
		const GenTensor< T > &	coeff,
		double	tol,
		double	tol2
	)		const

inline

apply this operator on only 1 particle of the coefficients in low rank form

note the unfortunate mess with NDIM: here NDIM is the operator dimension, and FDIM is the function's dimension, whereas in the function we have OPDIM for the operator and NDIM for the function

Template Parameters

FDIM	the dimension of the function this operator is applied on

Parameters

[in]	coeff	source coeffs in SVD (=optimal!) form, in high dimensionality (FDIM)
[in]	source	the source key in low dimensionality (NDIM)
[in]	shift	the displacement in low dimensionality (NDIM)
[in]	tol	thresh/#neigh*cnorm
[in]	tol2	thresh/#neigh

Returns: coeff result

template<typename Q, std::size_t NDIM>

bool& madness::SeparatedConvolution< Q, NDIM >::destructive ( )

inline

Referenced by madness::apply(), and main().

template<typename Q, std::size_t NDIM>

const bool& madness::SeparatedConvolution< Q, NDIM >::destructive ( ) const

inline

template<typename Q, std::size_t NDIM>

template<typename T >

double madness::SeparatedConvolution< Q, NDIM >::estimate_costs	(	const Key< NDIM > &	source,
		const Key< NDIM > &	shift,
		const GenTensor< T > &	coeff,
		double	tol,
		double	tol2
	)		const

inline

estimate the ratio of cost of full rank versus low rank

Parameters

[in]	source	source key
[in]	shift	displacement
[in]	tol	thresh/#neigh/cnorm
[in]	tol2	thresh/#neigh

Returns: cost_ratio r=-1: no terms left 0<r<1: better to do full rank 1<r: better to do low rank

template<typename Q, std::size_t NDIM>

const double& madness::SeparatedConvolution< Q, NDIM >::gamma ( ) const

inline

template<typename Q, std::size_t NDIM>

const BoundaryConditions<NDIM>& madness::SeparatedConvolution< Q, NDIM >::get_bc ( ) const

inline

template<typename Q, std::size_t NDIM>

const std::vector< Key<NDIM> >& madness::SeparatedConvolution< Q, NDIM >::get_disp ( Level n ) const

inline

Referenced by madness::SeparatedConvolution< T, NDIM >::get_disp().

template<typename Q, std::size_t NDIM>

template<size_t FDIM>

disable_if_c<FDIM==NDIM, Key<NDIM> >::type madness::SeparatedConvolution< Q, NDIM >::get_source_key ( const Key< FDIM > key ) const

inline

return that part of a hi-dim key that serves as the base for displacements of this operator

if the function and the operator have the same dimension return key if the function has a higher dimension than the operator (e.g. in the exchange operator) return only that part of key that corresponds to the particle this operator works on

Parameters

[in] key hi-dim key

Returns: a lo-dim part of key; typically first or second half

template<typename Q, std::size_t NDIM>

template<size_t FDIM>

enable_if_c<FDIM==NDIM, Key<NDIM> >::type madness::SeparatedConvolution< Q, NDIM >::get_source_key ( const Key< FDIM > key ) const

inline

return that part of a hi-dim key that serves as the base for displacements of this operator

if the function and the operator have the same dimension return key if the function has a higher dimension than the operator (e.g. in the exchange operator) return only that part of key that corresponds to the particle this operator works on

Parameters

[in] key hi-dim key

Returns: a lo-dim part of key; typically first or second half

template<typename Q, std::size_t NDIM>

bool& madness::SeparatedConvolution< Q, NDIM >::modified ( )

inline

Referenced by madness::SeparatedConvolution< T, NDIM >::apply(), madness::SeparatedConvolution< T, NDIM >::apply2(), madness::SeparatedConvolution< T, NDIM >::apply2_lowdim(), apply_U_mix(), apply_U_ncf(), apply_V(), compute_energy(), compute_R2f2_psi(), iterate(), reconstruct_psi(), test_adaptive_tree(), test_modified(), test_recursive_application(), and test_U_el().

template<typename Q, std::size_t NDIM>

const bool& madness::SeparatedConvolution< Q, NDIM >::modified ( ) const

inline

template<typename Q, std::size_t NDIM>

const double& madness::SeparatedConvolution< Q, NDIM >::mu ( ) const

inline

Referenced by madness::apply(), madness::SeparatedConvolution< T, NDIM >::apply(), madness::SeparatedConvolution< T, NDIM >::apply2(), madness::SeparatedConvolution< T, NDIM >::apply2_lowdim(), madness::SeparatedConvolution< T, NDIM >::estimate_costs(), and madness::SeparatedConvolution< T, NDIM >::SeparatedConvolution().

template<typename Q, std::size_t NDIM>

double madness::SeparatedConvolution< Q, NDIM >::norm	(	Level	n,
		const Key< NDIM > &	d,
		const Key< NDIM > &	source_key
	)		const

inline

return the operator norm for all terms, all dimensions and 1 displacement

template<typename Q, std::size_t NDIM>

template<typename T , size_t FDIM>

Function<TENSOR_RESULT_TYPE(T,Q),FDIM> madness::SeparatedConvolution< Q, NDIM >::operator() ( const Function< T, FDIM > & f ) const

inline

apply this operator on a function f

the operator does not need to have the same dimension as the function, e,g, the Poisson kernel for the exchange operator acts only on 1 electron of a given (pair) function.

Parameters

[in] f a function of same or different dimension as this operator

Returns: the result function of the same dimensionality as the input function f

template<typename Q, std::size_t NDIM>

template<typename T , size_t LDIM>

Function<TENSOR_RESULT_TYPE(T,Q),LDIM+LDIM> madness::SeparatedConvolution< Q, NDIM >::operator()	(	const Function< T, LDIM > &	f1,
		const Function< Q, LDIM > &	f2
	)		const