Classes
struct	ArrayHandlerError

class	BufferManager
	BufferManager provides single-buffered or asynchronous double-buffered read access to the data in a collection of DistrArray objects. At construction, an amount of memory is allocated as a buffer, and the buffer is divided into one or more chunks that are independent windows on the data. Sequential access to the data is provided through iterators. More...

struct	CompareAbs

class	DistrFlags
	Distributed array of integer flags with one flag per process and a locking mechanism to ensure atomic access. More...

class	Distribution
	Specifies distribution of a contiguous array into non-overlapping chunks. More...

struct	is_std_array

struct	is_std_array< std::array< T, N > >

class	LockMPI3
	Atomic lock allowing only one process to acquire it. Implemented using MPI3 RMA. More...

struct	OperationRegister

struct	RefEqual
	When called returns true if addresses of two references are the same. More...

class	ScopeLock
	Utility object that locks on creation and unlocks on destruction. More...

class	Task

struct	TempHandle
	Static registrar of temporary handles. More...

Enumerations
enum	gemm_type { inner , outer }

Functions
template<typename X , typename Y , typename Z , class EqualX , class EqualY , class EqualZ >
std::tuple< std::vector< std::tuple< size_t, size_t, size_t > >, std::vector< X >, std::vector< Y >, std::vector< Z > >	remove_duplicates (const std::list< std::tuple< X, Y, Z > > &reg, EqualX equal_x, EqualY equal_y, EqualZ equal_z)
	Find duplicates references to x and y arrays and store unique elements in a separate vector. More...

template<class Compare >
std::list< std::pair< DistrArray::index_type, DistrArray::value_type > >	extrema (const DistrArray &x, int n)

std::map< size_t, double >	select_max_dot_broadcast (size_t n, std::map< size_t, double > &local_selection, MPI_Comm communicator)

template<typename Ind >
Distribution< Ind >	make_distribution_spread_remainder (size_t dimension, int n_chunks)
	Creates a distribution with first (dimension % n_chunks) chunks larger by 1 element. More...

template<class X , typename value_type , typename std::enable_if< std::is_compound< value_type >::value, value_type >::type * = nullptr>
auto	select (size_t n, const X &x, bool max=false, bool ignore_sign=false)
	Select n indices with largest (or smallest) actual (or absolute) value. More...

template<class X , typename value_type >
auto	select_sparse (size_t n, const X &x, bool max=false, bool ignore_sign=false)
	Select n indices with largest (or smallest) actual (or absolute) value. More...

template<class X , class Y , typename value_type , typename value_type_abs >
auto	select_max_dot (size_t n, const X &x, const Y &y)
	Select n indices with largest by absolute value contributions to the dot product. More...

template<class X , class Y , typename value_type , typename value_type_abs >
auto	select_max_dot_iter_sparse (size_t n, const X &x, const Y &y)
	Select n indices with largest by absolute value contributions to the dot product. More...

template<class X , class Y , typename value_type , typename value_type_abs >
auto	select_max_dot_sparse (size_t n, const X &x, const Y &y)
	Select n indices with largest by absolute value contributions to the dot product. More...

fs::path	temp_file_name (const fs::path &base_name, const std::string &suffix)
	Returns random file name for a temporary file. More...

template<class AL >
Matrix< typename array::mapped_or_value_type_t< AL > >	gemm_inner_distr_distr (const CVecRef< AL > &yy, const CVecRef< DistrArrayFile > &xx)

template<class AL , typename = std::enable_if_t<!std::is_same_v<std::decay_t<AL>, DistrArrayFile>>>
Matrix< typename array::mapped_or_value_type_t< AL > >	gemm_inner_distr_distr (const CVecRef< DistrArrayFile > &xx, const CVecRef< AL > &yy)

template<class AL >
void	gemm_outer_distr_distr (const Matrix< typename array::mapped_or_value_type_t< AL > > alphas, const CVecRef< DistrArrayFile > &xx, const VecRef< AL > &yy)

template<class AL >
void	gemm_distr_distr (array::mapped_or_value_type_t< AL > *alphadata, const CVecRef< DistrArrayFile > &xx, const VecRef< AL > &yy, gemm_type gemm_type)

template<class AL , class AR = AL>
Matrix< typename array::mapped_or_value_type_t< AL > >	gemm_inner_distr_distr (const CVecRef< AL > &xx, const CVecRef< AR > &yy)

template<class AL , class AR = AL>
void	gemm_outer_distr_distr (const Matrix< typename array::mapped_or_value_type_t< AL > > alphas, const CVecRef< AR > &xx, const VecRef< AL > &yy)

template<class AL , class AR = AL>
void	gemm_outer_distr_sparse (const Matrix< typename array::mapped_or_value_type_t< AL > > alphas, const CVecRef< AR > &xx, const VecRef< AL > &yy)

template<class AL , class AR = AL>
Matrix< typename array::mapped_or_value_type_t< AL > >	gemm_inner_distr_sparse (const CVecRef< AL > &xx, const CVecRef< AR > &yy)

template<class Handler , class AL , class AR = AL>
void	gemm_outer_default (Handler &handler, const Matrix< typename Handler::value_type > alphas, const CVecRef< AR > &xx, const VecRef< AL > &yy)

template<class Handler , class AL , class AR = AL>
Matrix< typename Handler::value_type >	gemm_inner_default (Handler &handler, const CVecRef< AL > &xx, const CVecRef< AR > &yy)

void	gather_all (const Distribution< size_t > &distr, MPI_Comm commun, double *first_elem)
	Replicate data of a full container on all the processes based on distributed pieces. More...

void	swap (DistrFlags &x, DistrFlags &y)

Variables
template<typename T >
constexpr bool	is_std_array_v = is_std_array<T>::value

template<typename T >
constexpr bool	is_array_v = std::is_array<T>::value \|\| is_std_array_v<T>

int	s_temp_file_name_count = 0

std::mutex	s_mutex

Enumeration Type Documentation

◆ gemm_type

enum molpro::linalg::array::util::gemm_type

Enumerator
inner
outer

Function Documentation

◆ extrema()

template<class Compare >

std::list< std::pair< DistrArray::index_type, DistrArray::value_type > > molpro::linalg::array::util::extrema	(	const DistrArray &	x,
		int	n
	)

◆ gather_all()

void molpro::linalg::array::util::gather_all	(	const Distribution< size_t > &	distr,
		MPI_Comm	commun,
		double *	first_elem
	)

Replicate data of a full container on all the processes based on distributed pieces.

Parameters

distr	distribution of the container, which local data chuncks are to be replicated
commun	MPI communicator
first_elem	pointer to the beginning of the container, which data to be replicated

◆ gemm_distr_distr()

template<class AL >

void molpro::linalg::array::util::gemm_distr_distr	(	array::mapped_or_value_type_t< AL > *	alphadata,
		const CVecRef< DistrArrayFile > &	xx,
		const VecRef< AL > &	yy,
		gemm_type	gemm_type
	)

◆ gemm_inner_default()

template<class Handler , class AL , class AR = AL>

Matrix< typename Handler::value_type > molpro::linalg::array::util::gemm_inner_default	(	Handler &	handler,
		const CVecRef< AL > &	xx,
		const CVecRef< AR > &	yy
	)

◆ gemm_inner_distr_distr() [1/3]

template<class AL , class AR = AL>

Matrix< typename array::mapped_or_value_type_t< AL > > molpro::linalg::array::util::gemm_inner_distr_distr	(	const CVecRef< AL > &	xx,
		const CVecRef< AR > &	yy
	)

◆ gemm_inner_distr_distr() [2/3]

template<class AL >

Matrix< typename array::mapped_or_value_type_t< AL > > molpro::linalg::array::util::gemm_inner_distr_distr	(	const CVecRef< AL > &	yy,
		const CVecRef< DistrArrayFile > &	xx
	)

◆ gemm_inner_distr_distr() [3/3]

template<class AL , typename = std::enable_if_t<!std::is_same_v<std::decay_t<AL>, DistrArrayFile>>>

Matrix< typename array::mapped_or_value_type_t< AL > > molpro::linalg::array::util::gemm_inner_distr_distr	(	const CVecRef< DistrArrayFile > &	xx,
		const CVecRef< AL > &	yy
	)

◆ gemm_inner_distr_sparse()

template<class AL , class AR = AL>

Matrix< typename array::mapped_or_value_type_t< AL > > molpro::linalg::array::util::gemm_inner_distr_sparse	(	const CVecRef< AL > &	xx,
		const CVecRef< AR > &	yy
	)

◆ gemm_outer_default()

template<class Handler , class AL , class AR = AL>

void molpro::linalg::array::util::gemm_outer_default	(	Handler &	handler,
		const Matrix< typename Handler::value_type >	alphas,
		const CVecRef< AR > &	xx,
		const VecRef< AL > &	yy
	)

◆ gemm_outer_distr_distr() [1/2]

template<class AL , class AR = AL>

void molpro::linalg::array::util::gemm_outer_distr_distr	(	const Matrix< typename array::mapped_or_value_type_t< AL > >	alphas,
		const CVecRef< AR > &	xx,
		const VecRef< AL > &	yy
	)

◆ gemm_outer_distr_distr() [2/2]

template<class AL >

void molpro::linalg::array::util::gemm_outer_distr_distr	(	const Matrix< typename array::mapped_or_value_type_t< AL > >	alphas,
		const CVecRef< DistrArrayFile > &	xx,
		const VecRef< AL > &	yy
	)

◆ gemm_outer_distr_sparse()

template<class AL , class AR = AL>

void molpro::linalg::array::util::gemm_outer_distr_sparse	(	const Matrix< typename array::mapped_or_value_type_t< AL > >	alphas,
		const CVecRef< AR > &	xx,
		const VecRef< AL > &	yy
	)

◆ make_distribution_spread_remainder()

template<typename Ind >

Distribution< Ind > molpro::linalg::array::util::make_distribution_spread_remainder	(	size_t	dimension,
		int	n_chunks
	)

Creates a distribution with first (dimension % n_chunks) chunks larger by 1 element.

Template Parameters

Ind	integer type for indexing the array

Parameters

dimension	number of elements in array
n_chunks	number of chunks to subdivide the array into

Returns

◆ remove_duplicates()

template<typename X , typename Y , typename Z , class EqualX , class EqualY , class EqualZ >

std::tuple< std::vector< std::tuple< size_t, size_t, size_t > >, std::vector< X >, std::vector< Y >, std::vector< Z > > molpro::linalg::array::util::remove_duplicates	(	const std::list< std::tuple< X, Y, Z > > &	reg,
		EqualX	equal_x,
		EqualY	equal_y,
		EqualZ	equal_z
	)

Find duplicates references to x and y arrays and store unique elements in a separate vector.

Vector of scalars is returned complete without truncation. The register becomes a vector of pairs, first element of a pair containing index of x array in the vector of unique x arrays, the second is for y arrays.

Returns: Returns the new register in terms of x and y indices, vectors of unique x and y arrays, and vector of all scalars.

◆ select()

template<class X , typename value_type , typename std::enable_if< std::is_compound< value_type >::value, value_type >::type * = nullptr>

auto molpro::linalg::array::util::select	(	size_t	n,
		const X &	x,
		bool	max = `false`,
		bool	ignore_sign = `false`
	)

Select n indices with largest (or smallest) actual (or absolute) value.

Template Parameters

X	type of array, must be iterable complete array
value_type	type for X elements
value_type_abs	type for absolute value of value_type

Parameters

n	number of indices to select
x	array to examine
max	If true, select largest values, otherwise smallest
ignore_sign	If true, consider std::abs() of elements

Returns: map of indices and corresponding x,y product

◆ select_max_dot()

template<class X , class Y , typename value_type , typename value_type_abs >

auto molpro::linalg::array::util::select_max_dot	(	size_t	n,
		const X &	x,
		const Y &	y
	)

Select n indices with largest by absolute value contributions to the dot product.

Template Parameters

X	type of left array, must be iterable complete array
Y	type of right array, must be iterable complete array
value_type	type for product of X and Y elements
value_type_abs	type for absolute value of value_type

Parameters

n	number of indices to select
x	left array
y	right array

Returns: map of indices and corresponding x,y product

◆ select_max_dot_broadcast()

std::map< size_t, double > molpro::linalg::array::util::select_max_dot_broadcast	(	size_t	n,
		std::map< size_t, double > &	local_selection,
		MPI_Comm	communicator
	)

◆ select_max_dot_iter_sparse()

template<class X , class Y , typename value_type , typename value_type_abs >

auto molpro::linalg::array::util::select_max_dot_iter_sparse	(	size_t	n,
		const X &	x,
		const Y &	y
	)

Select n indices with largest by absolute value contributions to the dot product.

Template Parameters

X	type of left array, must be random access container
Y	type of right array, must be a sparse array
value_type	type for product of X and Y elements
value_type_abs	type for absolute value of value_type

Parameters

n	number of indices to select
x	left array
y	right array

Returns: map of indices and corresponding x,y product

◆ select_max_dot_sparse()

template<class X , class Y , typename value_type , typename value_type_abs >

auto molpro::linalg::array::util::select_max_dot_sparse	(	size_t	n,
		const X &	x,
		const Y &	y
	)

Select n indices with largest by absolute value contributions to the dot product.

Template Parameters

X	type of left array, must be a sparse array
Y	type of right array, must be a sparse array
value_type	type for product of X and Y elements
value_type_abs	type for absolute value of value_type

Parameters

n	number of indices to select
x	left array
y	right array

Returns: map of indices and corresponding x,y product

◆ select_sparse()

template<class X , typename value_type >

auto molpro::linalg::array::util::select_sparse	(	size_t	n,
		const X &	x,
		bool	max = `false`,
		bool	ignore_sign = `false`
	)

Select n indices with largest (or smallest) actual (or absolute) value.

Template Parameters

X	type of array, must be iterable complete array
value_type	type for X elements

Parameters

n	number of indices to select
x	array to examine
max	If true, select largest values, otherwise smallest
ignore_sign	If true, consider std::abs() of elements

Returns: map of indices and corresponding x,y product

Select n indices with largest (or smallest) actual (or absolute) value

Template Parameters

X	type of array, must be iterable complete array
value_type	type for X elements
value_type_abs	type for absolute value of value_type

Parameters

n	number of indices to select
x	array to examine
max	If true, select largest values, otherwise smallest
ignore_sign	If true, consider std::abs() of elements

Returns: map of indices and corresponding x,y product

◆ swap()

void molpro::linalg::array::util::swap	(	DistrFlags &	x,
		DistrFlags &	y
	)

◆ temp_file_name()

fs::path molpro::linalg::array::util::temp_file_name	(	const fs::path &	base_name,
		const std::string &	suffix
	)

Returns random file name for a temporary file.

Parameters

base_name	base name for the file, after which a random character string will follow
suffix	suffix to add to the file name e.g. ".hdf5"

Variable Documentation

◆ is_array_v

template<typename T >

constexpr bool molpro::linalg::array::util::is_array_v = std::is_array<T>::value || is_std_array_v<T>

constexpr

◆ is_std_array_v

template<typename T >

constexpr bool molpro::linalg::array::util::is_std_array_v = is_std_array<T>::value

constexpr

◆ s_mutex

std::mutex molpro::linalg::array::util::s_mutex

◆ s_temp_file_name_count

int molpro::linalg::array::util::s_temp_file_name_count = 0

Classes

Enumerations

Functions

Variables

Enumeration Type Documentation

◆ gemm_type

Function Documentation

◆ extrema()

◆ gather_all()

◆ gemm_distr_distr()

◆ gemm_inner_default()

◆ gemm_inner_distr_distr() [1/3]

◆ gemm_inner_distr_distr() [2/3]

◆ gemm_inner_distr_distr() [3/3]

◆ gemm_inner_distr_sparse()

◆ gemm_outer_default()

◆ gemm_outer_distr_distr() [1/2]

◆ gemm_outer_distr_distr() [2/2]

◆ gemm_outer_distr_sparse()

◆ make_distribution_spread_remainder()

◆ remove_duplicates()

◆ select()

◆ select_max_dot()

◆ select_max_dot_broadcast()

◆ select_max_dot_iter_sparse()

◆ select_max_dot_sparse()

◆ select_sparse()

◆ swap()

◆ temp_file_name()

Variable Documentation

◆ is_array_v

◆ is_std_array_v

◆ s_mutex

◆ s_temp_file_name_count