#include <exchangeoperator.h>

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

[legend]

Classes
class	MacroTaskExchangeRow

class	MacroTaskExchangeSimple

Public Types
typedef Exchange< T, NDIM >::Algorithm	Algorithm

Public Member Functions
	ExchangeImpl (World &world, const double lo, const double thresh)
	default ctor

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

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

std::string	info () const

bool	is_symmetric () const

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

ExchangeImpl &	set_algorithm (const Algorithm &alg)

void	set_bra_and_ket (const vecfuncT &bra, const vecfuncT &ket)
	set the bra and ket orbital spaces, and the occupation

ExchangeImpl &	set_printlevel (const long &level)

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

ExchangeImpl &	symmetric (const bool flag)

Static Public Member Functions
static auto	set_poisson (World &world, const double lo, const double econv=FunctionDefaults< 3 >::get_thresh())

Public Attributes
Algorithm	algorithm_ = multiworld_efficient_row

Private Types
typedef Function< T, NDIM >	functionT

typedef std::vector< functionT >	vecfuncT

Private Member Functions
bool	do_print_timings () const

vecfuncT	K_large_memory (const vecfuncT &vket, const double mul_tol=0.0) const
	computing the upper triangle of the double sum (over vket and the K orbitals)

vecfuncT	K_macrotask_efficient (const vecfuncT &vket, const double mul_tol=0.0) const
	exchange using macrotasks, i.e. apply K on a function in individual worlds

vecfuncT	K_macrotask_efficient_row (const vecfuncT &vket, const double mul_tol=0.0) const
	exchange using macrotasks, i.e. apply K on a function in individual worlds row-wise

vecfuncT	K_small_memory (const vecfuncT &vket, const double mul_tol=0.0) const
	computing the full square of the double sum (over vket and the K orbitals)

bool	printdebug () const

Static Private Member Functions
static vecfuncT	compute_K_tile (World &world, const vecfuncT &mo_bra, const vecfuncT &mo_ket, const vecfuncT &vket, std::shared_ptr< real_convolution_3d > poisson, const bool symmetric, const double mul_tol=0.0)
	computing the upper triangle of the double sum (over vket and the K orbitals)

static void	print_timer (World &world)

static void	reset_timer ()

Private Attributes
double	lo = 1.e-4

vecfuncT	mo_bra
	is the exchange matrix symmetric? K phi_i = \sum_k \phi_k \int \phi_k \phi_i

vecfuncT	mo_ket
	MOs for bra and ket.

double	mul_tol = FunctionDefaults<NDIM>::get_thresh()*0.1

long	printlevel = 0

bool	symmetric_ = false

std::shared_ptr< MacroTaskQ >	taskq

double	thresh = FunctionDefaults<NDIM>::get_thresh()

World &	world

Static Private Attributes
static std::atomic< long >	apply_timer

static std::atomic< long >	mul1_timer
	timing

static std::atomic< long >	mul2_timer

Member Typedef Documentation

◆ Algorithm

template<typename T , std::size_t NDIM>

typedef Exchange<T,NDIM>::Algorithm madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::Algorithm

◆ functionT

template<typename T , std::size_t NDIM>

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

private

◆ vecfuncT

template<typename T , std::size_t NDIM>

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

private

Constructor & Destructor Documentation

◆ ExchangeImpl() [1/3]

template<typename T , std::size_t NDIM>

madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::ExchangeImpl	(	World &	world,
		const double	lo,
		const double	thresh
	)

inline

default ctor

◆ ExchangeImpl() [2/3]

template<typename T , std::size_t NDIM>

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

ctor with a conventional calculation

References madness::SCF::amo, madness::SCF::bmo, madness::conj(), madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::mo_bra, madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::mo_ket, madness::nonlinear_vector_solver(), and madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::world.

◆ ExchangeImpl() [3/3]

template<typename T , std::size_t NDIM>

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

ctor with a nemo calculation

References madness::Nemo::get_calc(), madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::mo_bra, madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::mo_ket, madness::mul(), madness::NemoBase::ncf, madness::nonlinear_vector_solver(), madness::truncate(), and madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::world.

Member Function Documentation

◆ compute_K_tile()

template<typename T , std::size_t NDIM>

std::vector< Function< T, NDIM > > madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::compute_K_tile	(	World &	world,
		const vecfuncT &	mo_bra,
		const vecfuncT &	mo_ket,
		const vecfuncT &	vket,
		std::shared_ptr< real_convolution_3d >	poisson,
		const bool	symmetric,
		const double	mul_tol = `0.0`
	)

staticprivate

computing the upper triangle of the double sum (over vket and the K orbitals)

References madness::apply(), madness::compress(), madness::cpu_time(), madness::WorldGopInterface::fence(), madness::World::gop, ij(), madness::mul_sparse(), madness::nonlinear_vector_solver(), madness::norm_tree(), madness::reconstruct(), and madness::truncate().

◆ do_print_timings()

template<typename T , std::size_t NDIM>

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

inlineprivate

References madness::nonlinear_vector_solver(), and madness::World::rank().

◆ info()

template<typename T , std::size_t NDIM>

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

inline

◆ is_symmetric()

template<typename T , std::size_t NDIM>

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

inline

◆ K_large_memory()

template<typename T , std::size_t NDIM>

std::vector< Function< T, NDIM > > madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::K_large_memory	(	const vecfuncT &	vket,
		const double	mul_tol = `0.0`
	)		const

private

computing the upper triangle of the double sum (over vket and the K orbitals)

References madness::Exchange< T, NDIM >::is_symmetric(), lo, madness::nonlinear_vector_solver(), set_poisson(), and madness::truncate().

◆ K_macrotask_efficient()

template<typename T , std::size_t NDIM>

std::vector< Function< T, NDIM > > madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::K_macrotask_efficient	(	const vecfuncT &	vf,
		const double	mul_tol = `0.0`
	)		const

private

exchange using macrotasks, i.e. apply K on a function in individual worlds

apply the exchange operator by tiling the exchange matrix

compute the matrix N_{ik} = N \phi_i \phi_k by tiles, with i,k \in batches A,B, do a local reduce within the tiles: K_{iB} = \sum_{k \in batch B} \phi_k N_{ik} and a universe-wide reduce of the tiles: K\phi_i = \sum_{batches B} K_{iB} saving up to half of the cpu time compared to the naive algorithm

Template Parameters

T	number type
NDIM	physical dimension of the argument vket

Parameters

vf	argument of the exchange operator
mul_tol	cutoff parameter for sparse multiplication

Returns: the exchange operator applied on vket

References madness::nonlinear_vector_solver(), and madness::print().

◆ K_macrotask_efficient_row()

template<typename T , std::size_t NDIM>

std::vector< Function< T, NDIM > > madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::K_macrotask_efficient_row	(	const vecfuncT &	vket,
		const double	mul_tol = `0.0`
	)		const

private

exchange using macrotasks, i.e. apply K on a function in individual worlds row-wise

compute each row of the exchange matrix in different subworlds

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

◆ K_small_memory()

template<typename T , std::size_t NDIM>

std::vector< Function< T, NDIM > > madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::K_small_memory	(	const vecfuncT &	vket,
		const double	mul_tol = `0.0`
	)		const

private

computing the full square of the double sum (over vket and the K orbitals)

was vtol

References madness::apply(), madness::gaxpy(), lo, madness::mul_sparse(), madness::nonlinear_vector_solver(), 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 >::operator() ( const vecfuncT & vket ) const

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>

◆ print_timer()

template<typename T , std::size_t NDIM>

static void madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::print_timer ( World & world )

inlinestaticprivate

References madness::World::gop, madness::nonlinear_vector_solver(), madness::World::rank(), and madness::WorldGopInterface::sum().

◆ printdebug()

template<typename T , std::size_t NDIM>

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

inlineprivate

◆ reset_timer()

template<typename T , std::size_t NDIM>

static void madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::reset_timer ( )

inlinestaticprivate

◆ set_algorithm()

template<typename T , std::size_t NDIM>

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

inline

References madness::nonlinear_vector_solver().

◆ set_bra_and_ket()

template<typename T , std::size_t NDIM>

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

inline

set the bra and ket orbital spaces, and the occupation

Parameters

[in]	bra	bra space, must be provided as complex conjugate
[in]	ket	ket space

References madness::copy().

◆ set_poisson()

template<typename T , std::size_t NDIM>

static auto madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::set_poisson	(	World &	world,
		const double	lo,
		const double	econv = `FunctionDefaults<3>::get_thresh()`
	)