Implements a block sparse tensor. More...

#include <chemistry/qc/lmp2/sma.h>

Public Types
typedef IndicesLess< N >	Compare

typedef AVLMMap< BlockInfo< N >, double *, Compare >	blockmap_t

typedef AVLMMap< BlockInfo< N >, double *, IndexListLess< N > >	cached_blockmap_t

Public Member Functions
	Array (const Array< N > &a)

void	assign_tol (const Array< N > &a, double tol)
	Assigns this to 'a', but throws out blocks smaller than tol. More...

void	assign_all (const Array< N > &a)
	Assigns this to 'a', and keeps all blocks.

Array< N > &	operator= (const Array< N > &a)
	Assigns this to 'a', but throws out small blocks.

	Array (const std::string &name="", double tol=DBL_EPSILON)
	This does not initialize any indices. More...

void	init (const std::string &name="", double tol=DBL_EPSILON)

	Array (const Range &index, const std::string &name="", double tol=DBL_EPSILON)
	Initialize all N indices to index.

void	init (const Range &index, const std::string &name="", double tol=DBL_EPSILON)

	Array (const Range &i0, const Range &i1, const std::string &name="", double tol=DBL_EPSILON)
	Initialize range 0 to i0, and the rest to i1.

void	init (const Range &i0, const Range &i1, const std::string &name="", double tol=DBL_EPSILON)

	Array (const Range &i0, const Range &i1, const Range &i2, const std::string &name="", double tol=DBL_EPSILON)
	Initialize range 0 to i0, 1 to i1, and the rest to i2.

void	init (const Range &i0, const Range &i1, const Range &i2, const std::string &name="", double tol=DBL_EPSILON)

	Array (const Range &i0, const Range &i1, const Range &i2, const Range &i3, const std::string &name="", double tol=DBL_EPSILON)
	Initialize range 0, 1 and 2 to i0, i1, and i2, and the rest to i3.

void	init (const Range &i0, const Range &i1, const Range &i2, const Range &i3, const std::string &name="", double tol=DBL_EPSILON)

	Array (const Range &i0, const Range &i1, const Range &i2, const Range &i3, const Range &i4, const std::string &name="", double tol=DBL_EPSILON)
	Initialize range 0, 1, 2, 3, and 4 to i0, i1, i2, i3, and i4, and the rest to i4.

void	init (const Range &i0, const Range &i1, const Range &i2, const Range &i3, const Range &i4, const std::string &name="", double tol=DBL_EPSILON)

	Array (const Range &i0, const Range &i1, const Range &i2, const Range &i3, const Range &i4, const Range &i5, const std::string &name="", double tol=DBL_EPSILON)
	Initialize range 0, 1, 2, 3, 4, and 5 to i0, i1, i2, i3, i4, and i5, and the rest to i5.

void	init (const Range &i0, const Range &i1, const Range &i2, const Range &i3, const Range &i4, const Range &i5, const std::string &name="", double tol=DBL_EPSILON)

	Array (const Range *ranges, double tol=DBL_EPSILON)
	Initialize each range to the ranges in the given range array.

double	tolerance () const

void	set_tolerance (double t)

void	clear ()
	Make this array store nothing.

const blockmap_t &	blockmap () const
	Return the block map.

void	set_index (int i, const Range &idx)
	Sets the i'th Range to index.

void	set_indices (const Range *r)
	Initialize each range to the ranges in the given range array.

const Range &	index (int i) const
	Gets the i'th Range.

const Range *	indices () const
	Gets the Range array.

int	block_size (const BlockInfo< N > &bi) const
	Return size of the given block.

blockmap_t::value_type &	add_unallocated_block (const BlockInfo< N > &b)
	Adds block b. More...

blockmap_t::value_type &	add_allocated_block (const BlockInfo< N > &b)
	Adds block b. More...

blockmap_t::value_type &	add_zeroed_block (const BlockInfo< N > &b)
	Adds block b. More...

void	remove_block (const BlockInfo< N > &b)
	Removes a block. More...

void	relocate_block (const BlockInfo< N > &b_old, const BlockInfo< N > &b_new)

blockmap_t::iterator	add_new_unallocated_block (const typename blockmap_t::iterator &hint, const BlockInfo< N > &b)
	Adds block b. More...

blockmap_t::iterator	add_new_unallocated_block (const BlockInfo< N > &b)
	Adds block b. More...

void	add_all_unallocated_blocks ()
	Adds all possible blocks to give a dense array. More...

blockmap_t::iterator	initial_hint ()
	Returns an initial hint. More...

int	n_block () const
	Returns the number of blocks.

size_t	n_element () const
	Returns the number of elements contained in blocks.

size_t	n_element_allocated () const
	Returns the number of elements contained in blocks.

std::string	name () const

double	max_n_block ()

double	max_n_element ()

void	assign (double val)
	Assigns the given value to all elements in the array.

void	zero ()
	Zeros the array.

void	compute_bounds ()
	Computes the bound for each block.

void	allocate_blocks ()
	Allocate storage for all blocks if storage has not already been allocated.

void	deallocate_blocks ()
	Deallocate storage for all blocks.

ContractPart< N >	operator() ()

ContractPart< N >	operator() (const Index &i1)

ContractPart< N >	operator() (const Index &i1, const Index &i2)

ContractPart< N >	operator() (const std::string &i1, const std::string &i2)

ContractPart< N >	operator() (const Index &i1, const Index &i2, const Index &i3)

ContractPart< N >	operator() (const std::string &i1, const std::string &i2, const std::string &i3)

ContractPart< N >	operator() (const Index &i1, const Index &i2, const Index &i3, const Index &i4)

ContractPart< N >	operator() (const std::string &i1, const std::string &i2, const std::string &i3, const std::string &i4)

ContractPart< N >	operator() (const Index &i1, const Index &i2, const Index &i3, const Index &i4, const Index &i5)

ContractPart< N >	operator() (const std::string &i1, const std::string &i2, const std::string &i3, const std::string &i4, const std::string &i5)

ContractPart< N >	operator() (const Index &i1, const Index &i2, const Index &i3, const Index &i4, const Index &i5, const Index &i6)

ContractPart< N >	operator() (const std::string &i1, const std::string &i2, const std::string &i3, const std::string &i4, const std::string &i5, const std::string &i6)

void	operator*= (double f)
	Multiplication by a scalar.

void	init_blocks (const Array< N > &a, double tol)
	Initialize the stored blocks to be the same as those in a.

void	init_blocks (const Array< N > &a)
	Initialize the stored blocks to be the same as those in a.

double	block_max_abs (typename blockmap_t::const_iterator &b) const
	Find maximum absolute value of elements in a block.

double	max_abs_element ()
	Find maximum absolute value of elements.

void	print_local (std::ostream &o=sc::ExEnv::outn()) const
	Print the array.

void	print (const sc::Ref< sc::MessageGrp > &grp=0, bool distributed=false, std::ostream &o=sc::ExEnv::outn()) const

int &	debug ()
	Set/get the debug level.

const int &	debug () const

void	read (sc::StateIn &si)

void	write (sc::StateOut &so) const

void	parallel_accumulate (const sc::Ref< sc::MessageGrp > &grp)
	Performs a reduce-broadcast on the data. More...

void	parallel_union (const sc::Ref< sc::MessageGrp > &grp)
	Makes the block distribution the same on all processes. More...

void	replicated_from_distributed (const sc::Ref< sc::MessageGrp > &, const Array< N > &)
	Convert a distributed array to a replicated array. More...

void	distributed_from_distributed (const sc::Ref< sc::MessageGrp > &, const BlockDistrib< N > &, Array< N > &, bool clear_source_array=false, bool ignore_block_distrib_throws=false)
	Redistribute an array. More...

double	value ()
	If this is a scalar (N==0) return the value of the scalar.

void	clear_blockmap_cache ()
	Get rid of cached blockmaps.

void	set_use_blockmap_cache (bool ubmc)
	Used to indicate whether or not a blockmap cache is to be used. More...

bool	use_blockmap_cache () const
	Return true if blockmap caches are in use.

bool	blockmap_cache_entry_exists (const IndexList &il)
	Return true if the needed blockmap cache entry exists.

cached_blockmap_t &	blockmap_cache_entry (const IndexList &il)
	Return a cached blockmap.

Static Public Member Functions
static int	nindex ()
	Return the number of indices.

Friends
template<int N1>
void	remap (typename Array< N1 >::cached_blockmap_t &target, const Array< N1 > &source, const IndexList &fixed, const BlockInfo< N1 > &fixedvals)

template<int N1>
void	remap (Array< N1 > &target, const Array< N1 > &source, const IndexList &il)

Detailed Description

template<int N>
class sc::sma2::Array< N >

Implements a block sparse tensor.

Array maps the BlockInfo to the block's data using the given Compare type to sort the blocks.

Constructor & Destructor Documentation

◆ Array()

template<int N>

sc::sma2::Array< N >::Array	(	const std::string &	name = `""`,
		double	tol = `DBL_EPSILON`
	)

inline

This does not initialize any indices.

The set_index member must be called for all indices before the array is used.

Member Function Documentation

◆ add_all_unallocated_blocks()

template<int N>

void sc::sma2::Array< N >::add_all_unallocated_blocks ( )

inline

Adds all possible blocks to give a dense array.

The data is not allocated. This cannot be called after storage for the data has been allocated with allocate blocks.

◆ add_allocated_block()

template<int N>

blockmap_t::value_type& sc::sma2::Array< N >::add_allocated_block ( const BlockInfo< N > & b )

inline

Adds block b.

The data is allocated. This should not be used with add_unallocated_blocks or allocate_blocks. The memory allocated is not initialized.

◆ add_new_unallocated_block() [1/2]

template<int N>

blockmap_t::iterator sc::sma2::Array< N >::add_new_unallocated_block ( const BlockInfo< N > & b )

inline

Adds block b.

The data is not allocated. This cannot be called after storage for the data has been allocated with allocate blocks. This assumes that the new block does not already exist int the multimap.

◆ add_new_unallocated_block() [2/2]

template<int N>

blockmap_t::iterator sc::sma2::Array< N >::add_new_unallocated_block	(	const typename blockmap_t::iterator &	hint,
		const BlockInfo< N > &	b
	)

inline

Adds block b.

The data is not allocated. This cannot be called after storage for the data has been allocated with allocate blocks. This assumes that the new block does not already exist int the multimap. The hint gives a suggested insertion point.

Referenced by sc::sma2::Array< 6 >::add_all_unallocated_blocks().

◆ add_unallocated_block()

template<int N>

blockmap_t::value_type& sc::sma2::Array< N >::add_unallocated_block ( const BlockInfo< N > & b )

inline

Adds block b.

The data is not allocated. This cannot be called after storage for the data has been allocated with allocate blocks.

Referenced by sc::sma2::Array< 6 >::init_blocks(), and sc::sma2::ContractPart< Nl >::operator|=().

◆ add_zeroed_block()

template<int N>

blockmap_t::value_type& sc::sma2::Array< N >::add_zeroed_block ( const BlockInfo< N > & b )

inline

Adds block b.

The data is allocated. This should not be used with add_unallocated_blocks or allocate_blocks. The data allocated is initialized to zero.

◆ assign_tol()

template<int N>

void sc::sma2::Array< N >::assign_tol	(	const Array< N > &	a,
		double	tol
	)

inline

Assigns this to 'a', but throws out blocks smaller than tol.

The tolerance of this will be set to the tolerance of 'a', no matter what tol is.

Referenced by sc::sma2::Array< 6 >::assign_all(), and sc::sma2::Array< 6 >::operator=().

◆ distributed_from_distributed()

template<int N>

void sc::sma2::Array< N >::distributed_from_distributed	(	const sc::Ref< sc::MessageGrp > &	msg,
		const BlockDistrib< N > &	distrib,
		Array< N > &	d,
		bool	clear_source_array = `false`,
		bool	ignore_block_distrib_throws = `false`
	)

Redistribute an array.

The result is stored in this.

◆ initial_hint()

template<int N>

blockmap_t::iterator sc::sma2::Array< N >::initial_hint ( )

inline

Returns an initial hint.

Basically, it is just used to initialize a blockmap::iterator to a valid value.

◆ parallel_accumulate()

template<int N>

void sc::sma2::Array< N >::parallel_accumulate ( const sc::Ref< sc::MessageGrp > & grp )

Performs a reduce-broadcast on the data.

The array must have the same block structure on all processes.

◆ parallel_union()

template<int N>

void sc::sma2::Array< N >::parallel_union ( const sc::Ref< sc::MessageGrp > & grp )

Makes the block distribution the same on all processes.

If any processes hold a block, then all will after this call. This does not send any data, only block structure is sent.

◆ remove_block()

template<int N>

void sc::sma2::Array< N >::remove_block ( const BlockInfo< N > & b )

inline

Removes a block.

If the data has been allocated, it is deallocated. Does nothing if the block does not exist.

◆ replicated_from_distributed()

template<int N>

void sc::sma2::Array< N >::replicated_from_distributed	(	const sc::Ref< sc::MessageGrp > &	msg,
		const Array< N > &	d
	)

Convert a distributed array to a replicated array.

The result is stored in this.

◆ set_use_blockmap_cache()

template<int N>

void sc::sma2::Array< N >::set_use_blockmap_cache ( bool ubmc )

inline

Used to indicate whether or not a blockmap cache is to be used.

Blockmap caches store alternative blockmaps that are used in the contract routine. If a required blockmap is not available, then it is computed. It is also added to the blockmap cache if this is true.

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

src/lib/chemistry/qc/lmp2/sma.h
src/lib/chemistry/qc/lmp2/arraydef.h
src/lib/chemistry/qc/lmp2/parallel.h

Public Types

Public Member Functions

Static Public Member Functions

Friends

Detailed Description

template<int N> class sc::sma2::Array< N >

Constructor & Destructor Documentation

◆ Array()

Member Function Documentation

◆ add_all_unallocated_blocks()

◆ add_allocated_block()

◆ add_new_unallocated_block() [1/2]

◆ add_new_unallocated_block() [2/2]

◆ add_unallocated_block()

◆ add_zeroed_block()

◆ assign_tol()

◆ distributed_from_distributed()

◆ initial_hint()

◆ parallel_accumulate()

◆ parallel_union()

◆ remove_block()

◆ replicated_from_distributed()

◆ set_use_blockmap_cache()

template<int N>
class sc::sma2::Array< N >