Inheritance diagram for madness::SystolicPMOrbitalLocalize:

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Collaboration diagram for madness::SystolicPMOrbitalLocalize:

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Public Member Functions
	SystolicPMOrbitalLocalize (DistributedMatrix< double > &A, const std::vector< int > &set, const std::vector< int > &at_to_bf, const std::vector< int > &at_nbf, const std::vector< tensorT > &Svec, double thresh, double thetamax, int natom, int nao, int nmo, int tag=5555)

bool	converged (const TaskThreadEnv &env) const
	Invoked simultaneously by all threads after each sweep to test for convergence. More...

void	end_iteration_hook (const TaskThreadEnv &env)
	Invoked by all threads at the end of each iteration before convergence test. More...

void	kernel (int i, int j, double MADNESS_RESTRICT rowi, double MADNESS_RESTRICT rowj)

void	start_iteration_hook (const TaskThreadEnv &env)
	Invoked by all threads at the start of each iteration. More...

Public Member Functions inherited from madness::SystolicMatrixAlgorithm< double >
	SystolicMatrixAlgorithm (DistributedMatrix< double > &A, int tag, int nthread=ThreadPool::size()+1)
	A must be a column distributed matrix with an even column tile >= 2. More...

virtual	~SystolicMatrixAlgorithm ()

int64_t	get_coldim () const
	Returns length of column. More...

ProcessID	get_rank () const
	Returns rank of this process in the world. More...

int64_t	get_rowdim () const
	Returns length of row. More...

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

virtual void	kernel (int i, int j, double rowi, double rowj)=0
	Threadsafe routine to apply the operation to rows i and j of the matrix. More...

void	run (World &world, const TaskThreadEnv &env)
	Invoked by the task queue to run the algorithm with multiple threads. More...

void	solve_sequential ()
	Invoked by the user to run the algorithm with one thread mostly for debugging. More...

Public Member Functions inherited from madness::TaskInterface
	TaskInterface (const TaskAttributes &attr)
	Create a new task with zero dependencies and given attributes. More...

	TaskInterface (int ndepend, const char *caller, const TaskAttributes attr=TaskAttributes())

	TaskInterface (int ndepend=0, const TaskAttributes attr=TaskAttributes())
	Create a new task with ndepend dependencies (default 0) and given attributes. More...

virtual	~TaskInterface ()

World *	get_world () const

virtual void	run (World &)
	Runs a single-threaded task ... derived classes must implement this. More...

Public Member Functions inherited from madness::PoolTaskInterface
	PoolTaskInterface ()
	Default constructor. More...

	PoolTaskInterface (const TaskAttributes &attr)

virtual	~PoolTaskInterface ()=default
	Destructor. More...

void	execute ()

void	set_nthread (int nthread)
	Call this to reset the number of threads before the task is submitted. More...

Public Member Functions inherited from madness::TaskAttributes
	TaskAttributes (const TaskAttributes &attr)
	Copy constructor. More...

	TaskAttributes (unsigned long flags=0)
	Sets the attributes to the desired values. More...

virtual	~TaskAttributes ()

int	get_nthread () const
	Get the number of threads. More...

bool	is_generator () const
	Test if the generator attribute is true. More...

bool	is_high_priority () const
	Test if the high priority attribute is true. More...

bool	is_stealable () const
	Test if the stealable attribute is true. More...

template<typename Archive >
void	serialize (Archive &ar)
	Serializes the attributes for I/O. More...

TaskAttributes &	set_generator (bool generator_hint)
	Sets the generator attribute. More...

TaskAttributes &	set_highpriority (bool hipri)
	Sets the high priority attribute. More...

void	set_nthread (int nthread)
	Set the number of threads. More...

TaskAttributes &	set_stealable (bool stealable)
	Sets the stealable attribute. More...

Public Member Functions inherited from madness::DependencyInterface
	DependencyInterface (int ndep, const char *caller)

	DependencyInterface (int ndep=0)

virtual	~DependencyInterface ()
	Destructor. More...

void	dec ()
	Decrement the number of dependencies and invoke the callback if `ndepend==0`. More...

void	dec_debug (const char *caller)

void	inc ()
	Increment the number of dependencies. More...

void	inc_debug (const char *caller)
	Same as inc(), but keeps track of `caller`; calling dec_debug() will signal error if no matching inc_debug() had been invoked More...

int	ndep () const
	Returns the number of unsatisfied dependencies. More...

void	notify ()
	Invoked by callbacks to notify of dependencies being satisfied. More...

void	notify_debug (const char *caller)
	Overload of CallbackInterface::notify_debug(), updates dec() More...

bool	probe () const
	Returns true if `ndepend == 0` (no unsatisfied dependencies). More...

void	register_callback (CallbackInterface *callback)
	Registers a callback that will be executed when `ndepend==0`; immediately invoked if `ndepend==0`. More...

void	register_final_callback (CallbackInterface *callback)
	Registers the final callback to be executed when `ndepend==0`; immediately invoked if `ndepend==0`. More...

Public Member Functions inherited from madness::CallbackInterface
virtual	~CallbackInterface ()

Private Member Functions
void	localize_PM_ij (const int seti, const int setj, double MADNESS_RESTRICT Ci, double MADNESS_RESTRICT Cj, double MADNESS_RESTRICT Ui, double MADNESS_RESTRICT Uj)

Private Attributes
const std::vector< int > &	at_nbf

const std::vector< int > &	at_to_bf

int	iter

const int	nao

const int	natom

AtomicInt	ndone_iter

const int	nmo

const std::vector< int > &	set

const std::vector< tensorT > &	Svec

const double	thetamax

const double	thresh

double	tol

Additional Inherited Members
Static Public Member Functions inherited from madness::TaskAttributes
static TaskAttributes	generator ()

static TaskAttributes	hipri ()

static TaskAttributes	multi_threaded (int nthread)

Static Public Attributes inherited from madness::TaskInterface
static bool	debug = false

Static Public Attributes inherited from madness::TaskAttributes
static const unsigned long	GENERATOR = 1ul<<8
	Mask for generator bit. More...

static const unsigned long	HIGHPRIORITY = GENERATOR<<2
	Mask for priority bit. More...

static const unsigned long	NTHREAD = 0xff
	Mask for nthread byte. More...

static const unsigned long	STEALABLE = GENERATOR<<1
	Mask for stealable bit. More...

Protected Member Functions inherited from madness::TaskInterface
virtual void	run (const TaskThreadEnv &env)
	Override this method to implement a multi-threaded task. More...

Protected Member Functions inherited from madness::CallbackInterface
virtual void	notify_debug_impl (const char *caller)

Static Protected Member Functions inherited from madness::PoolTaskInterface
template<typename fnobjT >
static std::enable_if<!(detail::function_traits< fnobjT >::value\|\|detail::memfunc_traits< fnobjT >::value) >::type	make_id (std::pair< void *, unsigned short > &id, const fnobjT &)

template<typename fnT >
static std::enable_if< detail::function_traits< fnT >::value\|\|detail::memfunc_traits< fnT >::value >::type	make_id (std::pair< void *, unsigned short > &id, fnT fn)

Constructor & Destructor Documentation

◆ SystolicPMOrbitalLocalize()

madness::SystolicPMOrbitalLocalize::SystolicPMOrbitalLocalize	(	DistributedMatrix< double > &	A,
		const std::vector< int > &	set,
		const std::vector< int > &	at_to_bf,
		const std::vector< int > &	at_nbf,
		const std::vector< tensorT > &	Svec,
		double	thresh,
		double	thetamax,
		int	natom,
		int	nao,
		int	nmo,
		int	tag = `5555`
	)

inline

References MADNESS_ASSERT, nao, and nmo.

Member Function Documentation

◆ converged()

bool madness::SystolicPMOrbitalLocalize::converged ( const TaskThreadEnv & env ) const

inlinevirtual

Invoked simultaneously by all threads after each sweep to test for convergence.

There is a thread barrier before and after the invocation of this routine

Parameters

[in] env The madness thread environment in case synchronization between threads is needed during computation of the convergence condition.

Implements madness::SystolicMatrixAlgorithm< double >.

References ndone_iter, thresh, and tol.

◆ end_iteration_hook()

void madness::SystolicPMOrbitalLocalize::end_iteration_hook ( const TaskThreadEnv & env )

inlinevirtual

Invoked by all threads at the end of each iteration before convergence test.

There is a thread barrier before and after the invocation of this routine. Note that the converged() method is const whereas this can modify the class.

Parameters

[in] env The madness thread environment in case synchronization between threads is needed during startup.

Reimplemented from madness::SystolicMatrixAlgorithm< double >.

References madness::SystolicMatrixAlgorithm< T >::get_world(), madness::World::gop, madness::TaskThreadEnv::id(), ndone, ndone_iter, and madness::WorldGopInterface::sum().

◆ kernel()

void madness::SystolicPMOrbitalLocalize::kernel	(	int	i,
		int	j,
		double *MADNESS_RESTRICT	rowi,
		double *MADNESS_RESTRICT	rowj
	)

inline

References localize_PM_ij(), nao, and set.

◆ localize_PM_ij()

void madness::SystolicPMOrbitalLocalize::localize_PM_ij	(	const int	seti,
		const int	setj,
		double *MADNESS_RESTRICT	Ci,
		double *MADNESS_RESTRICT	Cj,
		double *MADNESS_RESTRICT	Ui,
		double *MADNESS_RESTRICT	Uj
	)