MADNESS: madness::Exchange< T, NDIM > Class Template Reference

MADNESS 0.10.1

#include <SCFOperators.h>

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

Inheritance graph

[legend]

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

Collaboration graph

[legend]

Classes
class	ExchangeImpl

Public Types
enum	ExchangeAlgorithm { small_memory , large_memory , multiworld_efficient , multiworld_efficient_row , fetch_compute }

typedef Function< T, NDIM >	functionT

using	implT = std::shared_ptr< ExchangeImpl >

typedef Tensor< T >	tensorT

typedef std::vector< functionT >	vecfuncT

Public Types inherited from madness::SCFOperatorBase< T, NDIM >
typedef Function< T, NDIM >	functionT

typedef Tensor< T >	tensorT

typedef std::vector< functionT >	vecfuncT

Public Member Functions
	Exchange (World &world, const double lo, const double thresh=FunctionDefaults< NDIM >::get_thresh())
	ctor

	Exchange (World &world, const Nemo *nemo, const int ispin)
	ctor with a nemo calculation

	Exchange (World &world, const SCF *calc, const int ispin)
	ctor with a conventional calculation

std::string	info () const
	print some information about this operator

bool	is_symmetric () const

T	operator() (const Function< T, NDIM > &bra, const Function< T, NDIM > &ket) const
	compute the matrix element <bra \| K \| ket>

Function< T, NDIM >	operator() (const Function< T, NDIM > &ket) const

Tensor< T >	operator() (const vecfuncT &vbra, const vecfuncT &vket) const
	compute the matrix < vbra \| K \| vket >

vecfuncT	operator() (const vecfuncT &vket) const
	apply the exchange operator on a vector of functions

Exchange &	set_algorithm (const ExchangeAlgorithm &alg)

Exchange &	set_bra_and_ket (const vecfuncT &bra, const vecfuncT &ket)

Exchange &	set_macro_task_info (const MacroTaskInfo &info)
	how the cloud will handle the data

Exchange &	set_printlevel (const long &level)

Exchange &	set_symmetric (const bool flag)

Exchange &	set_taskq (std::shared_ptr< MacroTaskQ > taskq1)

Public Member Functions inherited from madness::SCFOperatorBase< T, NDIM >
	SCFOperatorBase ()=default

	SCFOperatorBase (std::shared_ptr< MacroTaskQ > taskq)

virtual	~SCFOperatorBase ()

Static Public Member Functions
static ExchangeAlgorithm	string2algorithm (const std::string &alg_string)

static std::string	to_string (const ExchangeAlgorithm alg)

Public Attributes
MacroTaskInfo	macro_task_info = MacroTaskInfo::preset("default")

Public Attributes inherited from madness::SCFOperatorBase< T, NDIM >
nlohmann::json	statistics

std::shared_ptr< MacroTaskQ >	taskq =0

Private Attributes
implT	impl

Friends
std::ostream &	operator<< (std::ostream &os, const ExchangeAlgorithm &alg)

Member Typedef Documentation

◆ functionT

template<typename T , std::size_t NDIM>

typedef Function<T,NDIM> madness::Exchange< T, NDIM >::functionT

◆ implT

template<typename T , std::size_t NDIM>

using madness::Exchange< T, NDIM >::implT = std::shared_ptr<ExchangeImpl>

◆ tensorT

template<typename T , std::size_t NDIM>

typedef Tensor<T> madness::Exchange< T, NDIM >::tensorT

◆ vecfuncT

template<typename T , std::size_t NDIM>

typedef std::vector<functionT> madness::Exchange< T, NDIM >::vecfuncT

Member Enumeration Documentation

◆ ExchangeAlgorithm

template<typename T , std::size_t NDIM>

enum madness::Exchange::ExchangeAlgorithm

Enumerator
small_memory
large_memory
multiworld_efficient
multiworld_efficient_row
fetch_compute

Constructor & Destructor Documentation

◆ Exchange() [1/3]

template<typename T , std::size_t NDIM>

madness::Exchange< T, NDIM >::Exchange	(	World &	world,
		const double	lo,
		const double	thresh = `FunctionDefaults<NDIM>::get_thresh()`
	)

ctor

◆ Exchange() [2/3]

template<typename T , std::size_t NDIM>

madness::Exchange< T, NDIM >::Exchange	(	World &	world,
		const SCF *	calc,
		const int	ispin
	)

ctor with a conventional calculation

◆ Exchange() [3/3]

template<typename T , std::size_t NDIM>

madness::Exchange< T, NDIM >::Exchange	(	World &	world,
		const Nemo *	nemo,
		const int	ispin
	)

ctor with a nemo calculation

Member Function Documentation

◆ info()

template<typename T , std::size_t NDIM>

std::string madness::Exchange< T, NDIM >::info ( ) const

inlinevirtual

print some information about this operator

Implements madness::SCFOperatorBase< T, NDIM >.

Referenced by madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::set_macro_task_info().

◆ is_symmetric()

template<typename T , std::size_t NDIM>

bool madness::Exchange< T, NDIM >::is_symmetric ( ) const

Referenced by madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::K_large_memory(), and madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::K_macrotask_efficient().

◆ operator()() [1/4]

template<typename T , std::size_t NDIM>

T madness::Exchange< T, NDIM >::operator()	(	const Function< T, NDIM > &	bra,
		const Function< T, NDIM > &	ket
	)		const

inlinevirtual

compute the matrix element <bra | K | ket>

Parameters

[in]	bra	real_function_3d, the bra state
[in]	ket	real_function_3d, the ket state

Implements madness::SCFOperatorBase< T, NDIM >.

References madness::inner().

◆ operator()() [2/4]

template<typename T , std::size_t NDIM>

Function< T, NDIM > madness::Exchange< T, NDIM >::operator() ( const Function< T, NDIM > & ket ) const

inlinevirtual

apply this operator on the argument function

Parameters

ket	the argument function

Returns: op(ket)

Implements madness::SCFOperatorBase< T, NDIM >.

References madness::nonlinear_vector_solver(), and madness::Exchange< T, NDIM >::operator()().

Referenced by madness::Exchange< T, NDIM >::operator()(), and madness::Exchange< T, NDIM >::operator()().

◆ operator()() [3/4]

template<typename T , std::size_t NDIM>

Tensor< T > madness::Exchange< T, NDIM >::operator()	(	const vecfuncT &	vbra,
		const vecfuncT &	vket
	)		const

inlinevirtual

compute the matrix < vbra | K | vket >

Parameters

[in]	vbra	vector of real_function_3d, the set of bra states
[in]	vket	vector of real_function_3d, the set of ket states

Returns: K_ij

Implements madness::SCFOperatorBase< T, NDIM >.

References madness::matrix_inner(), madness::nonlinear_vector_solver(), and madness::Exchange< T, NDIM >::operator()().

◆ operator()() [4/4]

template<typename T , std::size_t NDIM>

vecfuncT madness::Exchange< T, NDIM >::operator() ( const vecfuncT & vket ) const

virtual

apply the exchange operator on a vector of functions

note that only one spin is used (either alpha or beta orbitals)

Parameters

[in] vket the orbitals |i> that the operator is applied on

Returns: a vector of orbitals K| i>

Implements madness::SCFOperatorBase< T, NDIM >.

◆ set_algorithm()

template<typename T , std::size_t NDIM>

Exchange< T, NDIM > & madness::Exchange< T, NDIM >::set_algorithm ( const ExchangeAlgorithm & alg )

References madness::nonlinear_vector_solver(), and madness::Exchange< T, NDIM >::set_algorithm().

Referenced by madness::Nemo::compute_nemo_potentials(), make_k(), and madness::Exchange< T, NDIM >::set_algorithm().

◆ set_bra_and_ket()

template<typename T , std::size_t NDIM>

Exchange< T, NDIM > & madness::Exchange< T, NDIM >::set_bra_and_ket	(	const vecfuncT &	bra,
		const vecfuncT &	ket
	)

References MADNESS_CHECK.

Referenced by madness::OEP::compute_exchange_potential(), and make_k().

◆ set_macro_task_info()

template<typename T , std::size_t NDIM>

Exchange< T, NDIM > & madness::Exchange< T, NDIM >::set_macro_task_info ( const MacroTaskInfo & info )

how the cloud will handle the data

References madness::Exchange< T, NDIM >::set_macro_task_info().

Referenced by madness::Exchange< T, NDIM >::set_macro_task_info().

◆ set_printlevel()

template<typename T , std::size_t NDIM>

Exchange< T, NDIM > & madness::Exchange< T, NDIM >::set_printlevel ( const long & level )

References madness::Exchange< T, NDIM >::set_printlevel().

Referenced by madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::K_macrotask_efficient(), and madness::Exchange< T, NDIM >::set_printlevel().

◆ set_symmetric()

template<typename T , std::size_t NDIM>

Exchange< T, NDIM > & madness::Exchange< T, NDIM >::set_symmetric ( const bool flag )

References madness::nonlinear_vector_solver().

Referenced by madness::Nemo::compute_nemo_potentials(), and madness::Nemo::make_fock_operator().

◆ set_taskq()

template<typename T , std::size_t NDIM>

Exchange & madness::Exchange< T, NDIM >::set_taskq ( std::shared_ptr< MacroTaskQ > taskq1 )

inline

References madness::nonlinear_vector_solver(), and madness::SCFOperatorBase< T, NDIM >::taskq.

Referenced by madness::Nemo::compute_nemo_potentials().

◆ string2algorithm()

template<typename T , std::size_t NDIM>

static ExchangeAlgorithm madness::Exchange< T, NDIM >::string2algorithm ( const std::string & alg_string )

inlinestatic

References madness::Exchange< T, NDIM >::fetch_compute, madness::Exchange< T, NDIM >::large_memory, MADNESS_EXCEPTION, madness::Exchange< T, NDIM >::multiworld_efficient, madness::Exchange< T, NDIM >::multiworld_efficient_row, madness::nonlinear_vector_solver(), madness::Exchange< T, NDIM >::small_memory, and madness::commandlineparser::tolower().

Referenced by main().

◆ to_string()

template<typename T , std::size_t NDIM>

static std::string madness::Exchange< T, NDIM >::to_string ( const ExchangeAlgorithm alg )

inlinestatic

References madness::nonlinear_vector_solver().

Referenced by madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::gather_statistics().

Friends And Related Symbol Documentation

◆ operator<<

template<typename T , std::size_t NDIM>

std::ostream & operator<<	(	std::ostream &	os,
		const ExchangeAlgorithm &	alg
	)

friend

Member Data Documentation

◆ impl

template<typename T , std::size_t NDIM>

implT madness::Exchange< T, NDIM >::impl

private

◆ macro_task_info

template<typename T , std::size_t NDIM>

MacroTaskInfo madness::Exchange< T, NDIM >::macro_task_info = MacroTaskInfo::preset("default")

Referenced by madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::gather_statistics(), madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::K_macrotask_efficient(), and madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::set_macro_task_info().

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