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

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

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Classes
class	MacroTaskPartitionerExchange
	custom partitioning for the exchange operator in exchangeoperator.h More...

Public Types
typedef std::tuple< const std::vector< Function< T, NDIM > > &, const std::vector< Function< T, NDIM > > &, const std::vector< Function< T, NDIM > > & >	argtupleT

using	resultT = std::vector< Function< T, NDIM > >

Public Member Functions
	MacroTaskExchangeSimple (const long nresult, const double lo, const double mul_tol, const bool symmetric)

resultT	allocator (World &world, const argtupleT &argtuple) const

vecfuncT	compute_batch_in_asymmetric_matrix (World &subworld, const vecfuncT &ket_batch, const vecfuncT &bra_batch, const vecfuncT &vf_batch) const
	compute a batch of the exchange matrix, with non-identical ranges More...

vecfuncT	compute_diagonal_batch_in_symmetric_matrix (World &subworld, const vecfuncT &ket_batch, const vecfuncT &bra_batch, const vecfuncT &vf_batch) const
	compute a batch of the exchange matrix, with identical ranges, exploiting the matrix symmetry More...

std::pair< vecfuncT, vecfuncT >	compute_offdiagonal_batch_in_symmetric_matrix (World &subworld, const vecfuncT &ket, const vecfuncT &bra_batch, const vecfuncT &vf_batch) const
	compute a batch of the exchange matrix, with non-identical ranges More...

std::vector< Function< T, NDIM > >	operator() (const std::vector< Function< T, NDIM >> &vf_batch, const std::vector< Function< T, NDIM >> &bra_batch, const std::vector< Function< T, NDIM >> &vket)

Public Member Functions inherited from madness::MacroTaskOperationBase
	MacroTaskOperationBase ()

Private Attributes
double	lo = 1.e-4

double	mul_tol = 1.e-7

long	nresult

bool	symmetric = false

Additional Inherited Members
Public Attributes inherited from madness::MacroTaskOperationBase
Batch	batch

std::string	name ="unknown_task"

std::shared_ptr< MacroTaskPartitioner >	partitioner =0

Member Typedef Documentation

◆ argtupleT

template<typename T , std::size_t NDIM>

typedef std::tuple<const std::vector<Function<T, NDIM> >&, const std::vector<Function<T, NDIM> >&, const std::vector<Function<T, NDIM> >&> madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::MacroTaskExchangeSimple::argtupleT

◆ resultT

template<typename T , std::size_t NDIM>

using madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::MacroTaskExchangeSimple::resultT = std::vector<Function<T, NDIM> >

Constructor & Destructor Documentation

◆ MacroTaskExchangeSimple()

template<typename T , std::size_t NDIM>

madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::MacroTaskExchangeSimple::MacroTaskExchangeSimple	(	const long	nresult,
		const double	lo,
		const double	mul_tol,
		const bool	symmetric
	)

inline

Member Function Documentation

◆ allocator()

template<typename T , std::size_t NDIM>

resultT madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::MacroTaskExchangeSimple::allocator	(	World &	world,
		const argtupleT &	argtuple
	)		const

inline

◆ compute_batch_in_asymmetric_matrix()

template<typename T , std::size_t NDIM>

vecfuncT madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::MacroTaskExchangeSimple::compute_batch_in_asymmetric_matrix	(	World &	subworld,
		const vecfuncT &	ket_batch,
		const vecfuncT &	bra_batch,
		const vecfuncT &	vf_batch
	)		const

inline

compute a batch of the exchange matrix, with non-identical ranges

Parameters

subworld	the world we're computing in
cloud	where to store the results
bra_batch	the bra batch of orbitals (including the nuclear correlation factor square)
ket_batch	the ket batch of orbitals, i.e. the orbitals to premultiply with
vf_batch	the argument of the exchange operator

References madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::compute_K_tile(), lo, and madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::set_poisson().

◆ compute_diagonal_batch_in_symmetric_matrix()

template<typename T , std::size_t NDIM>

vecfuncT madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::MacroTaskExchangeSimple::compute_diagonal_batch_in_symmetric_matrix	(	World &	subworld,
		const vecfuncT &	ket_batch,
		const vecfuncT &	bra_batch,
		const vecfuncT &	vf_batch
	)		const

inline

compute a batch of the exchange matrix, with identical ranges, exploiting the matrix symmetry

Parameters

subworld	the world we're computing in
cloud	where to store the results
bra_batch	the bra batch of orbitals (including the nuclear correlation factor square)
ket_batch	the ket batch of orbitals, i.e. the orbitals to premultiply with
vf_batch	the argument of the exchange operator

References madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::compute_K_tile(), lo, and madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::set_poisson().

◆ compute_offdiagonal_batch_in_symmetric_matrix()

template<typename T , std::size_t NDIM>

std::pair< std::vector< Function< T, NDIM > >, std::vector< Function< T, NDIM > > > madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::MacroTaskExchangeSimple::compute_offdiagonal_batch_in_symmetric_matrix	(	World &	subworld,
		const vecfuncT &	mo_ket,
		const vecfuncT &	bra_batch,
		const vecfuncT &	vf_batch
	)		const

compute a batch of the exchange matrix, with non-identical ranges

Parameters

subworld	the world we're computing in
cloud	where to store the results
bra_batch	the bra batch of orbitals (including the nuclear correlation factor square)
ket_batch	the ket batch of orbitals, i.e. the orbitals to premultiply with
vf_batch	the argument of the exchange operator
subworld	the world we're computing in
cloud	where to store the results
bra_batch	the bra batch of orbitals (including the nuclear correlation factor square)
ket_batch	the ket batch of orbitals, also the orbitals to premultiply with
vf_batch	the argument of the exchange operator

References madness::_(), madness::apply(), madness::cpu_time(), madness::dot(), madness::WorldGopInterface::fence(), madness::flatten(), madness::World::gop, ij(), lo, MADNESS_CHECK, set_poisson(), and madness::truncate().

◆ operator()()

template<typename T , std::size_t NDIM>

std::vector<Function<T, NDIM> > madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::MacroTaskExchangeSimple::operator()	(	const std::vector< Function< T, NDIM >> &	vf_batch,
		const std::vector< Function< T, NDIM >> &	bra_batch,
		const std::vector< Function< T, NDIM >> &	vket
	)

inline

References MADNESS_CHECK.

Member Data Documentation

◆ lo

template<typename T , std::size_t NDIM>

double madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::MacroTaskExchangeSimple::lo = 1.e-4

private

◆ mul_tol

template<typename T , std::size_t NDIM>

double madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::MacroTaskExchangeSimple::mul_tol = 1.e-7

private

◆ nresult

template<typename T , std::size_t NDIM>

long madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::MacroTaskExchangeSimple::nresult

private

◆ symmetric

template<typename T , std::size_t NDIM>

bool madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::MacroTaskExchangeSimple::symmetric = false

private

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

Classes

Public Types

Public Member Functions

Private Attributes

Additional Inherited Members

Member Typedef Documentation

◆ argtupleT

◆ resultT

Constructor & Destructor Documentation

◆ MacroTaskExchangeSimple()

Member Function Documentation

◆ allocator()

◆ compute_batch_in_asymmetric_matrix()

◆ compute_diagonal_batch_in_symmetric_matrix()

◆ compute_offdiagonal_batch_in_symmetric_matrix()

◆ operator()()

Member Data Documentation

◆ lo

◆ mul_tol

◆ nresult

◆ symmetric