DBCSR work matrix utilities. More...

Classes
interface	dbcsr_create
struct	i_array_p
Functions
subroutine	dbcsr_create_new (matrix, name, dist, matrix_type, row_blk_size, col_blk_size, nblks, nze, data_type, data_memory_type, index_memory_type, reuse, mutable_work, replication_type, error)
	Creates a matrix, allocating the essentials.
subroutine	dbcsr_create_template (matrix, template, name, dist, matrix_type, row_blk_size, col_blk_size, nblks, nze, data_type, data_memory_type, index_memory_type, reuse, mutable_work, replication_type, error)
subroutine	dbcsr_init_wm (wm, data_type, nblks_guess, sizedata_guess, error)
	Initializes one work matrix.
subroutine, public	dbcsr_work_create (matrix, nblks_guess, sizedata_guess, n, work_mutable, error)
	Creates a the working matrix(es) for a DBCSR matrix.
subroutine, public	dbcsr_finalize (matrix, resort, reshuffle, error)
	Creates the final dbcsr_type matrix from the working matrix.
subroutine, public	dbcsr_special_finalize (matrix, reshuffle, error)
LOGICAL	can_quickly_finalize (matrix)
	Checks whether the matrix can be finalized with minimal copying.
subroutine	quick_finalize (matrix, error)
	Performs quick finalization of matrix.
subroutine, public	dbcsr_add_wm_from_matrix (matrix, limits, error)
	Creates a work matrix from the data present in a finalized matrix.
subroutine	dbcsr_fill_wm_from_matrix (wm, matrix, size_used, limits, error)
	Fills index and data of the work matrix from the previously-finalized one.
LOGICAL	within_limits (row, column, limits)
	Checks whether a point is within bounds.
subroutine, public	dbcsr_work_destroy (wm)
	Deallocates and destroys a work matrix.
subroutine	dbcsr_work_destroy_all (m)
	Deallocates and destroys a work matrix.
subroutine, public	add_work_coordinate (matrix, row, col, blk, index, error)
	Adds a coordinate (or other data) into a work matrix's row_i and col_i arrays and returns its position.
pure subroutine	dbcsr_count_wm (row_i, col_i, row_block_sizes, col_block_sizes, nblks, nze)
	Count actual size taken by work matrix.
subroutine	dbcsr_merge_all (matrix, old_row_p, old_col_i, old_blk_p, data_starting_offset, sort_data, error)
	Merge data from matrix and work matrices into the final matrix.
subroutine	dbcsr_merge_single_wm (matrix, error)
	Each thread has a work matrix. These must be merged and made into a new index. If sort_data is False, then the data areas are simply appended. This is probably quicker but the data blocks are not in order and the data size may expand beyond what is needed. If sort_data is True, then data blocks are sorted in order.
subroutine	merge_index (new_row_p, new_col_i, new_blk_p, blk_d, old_row_p, old_col_i, old_blk_p, all_row_p, all_col_i, all_blk_p, all_data_offsets, nwms, nrows, max_row_count, sort_data, error)
	There is a single work matrix. Data blocks are sorted and copied into the matrix data area (which is empty). The index is made consistent.
Variables
CHARACTER(len=*), parameter, private	moduleN = 'dbcsr_work_operations'
REAL, parameter	default_resize_factor = 1.618034
LOGICAL, parameter	careful_mod = .FALSE.

Detailed Description

DBCSR work matrix utilities.

Author:: Urban Borstnik

Date:: 2010-02-18

Version:: 0.9

Modification history:

2010-02-18 Copied from dbcsr_util

Function Documentation

subroutine,public dbcsr_work_operations::add_work_coordinate	(	TYPE(dbcsr_work_type),intent(inout)	matrix,
		INTEGER,intent(in)	row,
		INTEGER,intent(in)	col,
		INTEGER,intent(in),optional	blk,
		INTEGER,intent(out),optional	index,
		TYPE(dbcsr_error_type),intent(inout)	error
	)

Adds a coordinate (or other data) into a work matrix's row_i and col_i arrays and returns its position.

Note:: Uses the matrixlastblk to keep track of the current position.

Parameters:

[in,out]	matrix	work matrix
[in]	row,col	row, col data to add
[in]	blk	(optional) block pointer to add
[out]	index	(optional) saved position
	error	cp2k error

Definition at line 1372 of file dbcsr_work_operations.f90.

References dbcsr_data_methods::careful_mod, dbcsr_error_handling::dbcsr_error_set(), dbcsr_error_handling::dbcsr_error_stop(), and dbcsr_data_methods::default_resize_factor.

Referenced by cp_dbcsr_operations::copy_cfm_to_dbcsr(), cp_dbcsr_operations::copy_fm_to_dbcsr(), and dbcsr_fill_wm_from_matrix().

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LOGICAL dbcsr_work_operations::can_quickly_finalize ( TYPE(dbcsr_obj),intent(in) matrix ) [private]

Checks whether the matrix can be finalized with minimal copying.

Parameters:

[in] matrix matrix to check

Returns:: quick whether matrix can be quickly finalized

Definition at line 1023 of file dbcsr_work_operations.f90.

References dbcsr_data_methods::dbcsr_data_get_memory_type(), and dbcsr_methods::dbcsr_wm_use_mutable().

Referenced by dbcsr_finalize(), and dbcsr_special_finalize().

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subroutine,public dbcsr_work_operations::dbcsr_add_wm_from_matrix	(	TYPE(dbcsr_obj),intent(inout)	matrix,
		INTEGER,dimension(4),intent(in),optional	limits,
		TYPE(dbcsr_error_type),intent(inout)	error
	)

Creates a work matrix from the data present in a finalized matrix.

Parameters:

[in,out]	matrix	DBCSR matrix
[in]	limits	(optional) the limits to use for copying
[in,out]	error	error

Definition at line 1104 of file dbcsr_work_operations.f90.

References dbcsr_error_handling::dbcsr_caller_error, dbcsr_error_handling::dbcsr_error_set(), dbcsr_error_handling::dbcsr_error_stop(), dbcsr_error_handling::dbcsr_fatal_level, dbcsr_fill_wm_from_matrix(), dbcsr_error_handling::dbcsr_internal_error, dbcsr_error_handling::dbcsr_warning_level, and dbcsr_work_create().

Referenced by dbcsr_finalize(), and dbcsr_operations::dbcsr_multiply_anytype().

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pure subroutine dbcsr_work_operations::dbcsr_count_wm	(	INTEGER,dimension(nblks),intent(in)	row_i,
		INTEGER,dimension(nblks),intent(in)	col_i,
		INTEGER,dimension(:),intent(in)	row_block_sizes,
		INTEGER,dimension(:),intent(in)	col_block_sizes,
		INTEGER,intent(in)	nblks,
		INTEGER,intent(out)	nze
	)		`[private]`

Count actual size taken by work matrix.

Parameters:

[in]	row_i	row indices
[in]	col_i	column indices
[in]	row_block_sizes	offsets of rows
[in]	col_block_sizes	offsets of columns
[in]	nblks	number of blocks
[out]	nze	counted data size

Definition at line 1413 of file dbcsr_work_operations.f90.

subroutine dbcsr_work_operations::dbcsr_create_new	(	TYPE(dbcsr_obj),intent(inout)	matrix,
		CHARACTER(len=*),intent(in)	name,
		TYPE(dbcsr_distribution_obj),intent(in)	dist,
		CHARACTER,intent(in)	matrix_type,
		TYPE(array_i1d_obj),intent(in)	row_blk_size,
		TYPE(array_i1d_obj),intent(in)	col_blk_size,
		INTEGER,intent(in),optional	nblks,
		INTEGER,intent(in),optional	nze,
		INTEGER,intent(in),optional	data_type,
		INTEGER,intent(in),optional	data_memory_type,
		INTEGER,intent(in),optional	index_memory_type,
		LOGICAL,intent(in),optional	reuse,
		LOGICAL,intent(in),optional	mutable_work,
		CHARACTER,intent(in),optional	replication_type,
		TYPE(dbcsr_error_type),intent(inout)	error
	)		`[private]`

Creates a matrix, allocating the essentials.

The matrix itself is allocated, as well as the essential parts of: the index. When passed the nze argument, the data is also allocated to that size.

Parameters:

[in,out]	matrix	new matrix
[in]	dist	distribution_2d distribution
[in]	matrix_type	'N' for normal, 'T' for transposed, 'S' for symmetric, and 'A' for antisymmetric
[in]	nblks	(optional) number of blocks
[in]	nze	(optional) number of elements
[in]	data_type	type of data from [rRcC] for single/double precision real/complex, default is 'R'
[in]	memory_type	(optional) allocate indices and data using special memory
[in]	index_memory_type	(optional) allocate indices using special memory
[in]	reuse	(optional) reuses an existing matrix, default is to create a fresh one
[in]	mutable_work	uses the mutable data for working and not the append-only data; default is append-only
[in]	replication_type	replication to be used for this matrix; default is dbcsr_repl_none

See also:: dbcsr_types.F

Parameters:

[in,out] error cp2k error

Definition at line 158 of file dbcsr_work_operations.f90.

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subroutine dbcsr_work_operations::dbcsr_create_template	(	TYPE(dbcsr_obj),intent(inout)	matrix,
		TYPE(dbcsr_obj),intent(in)	template,
		CHARACTER(len=*),intent(in),optional	name,
		TYPE(dbcsr_distribution_obj),intent(in),optional	dist,
		CHARACTER,intent(in),optional	matrix_type,
		TYPE(array_i1d_obj),intent(in),optional	row_blk_size,
		TYPE(array_i1d_obj),intent(in),optional	col_blk_size,
		INTEGER,intent(in),optional	nblks,
		INTEGER,intent(in),optional	nze,
		INTEGER,intent(in),optional	data_type,
		INTEGER,intent(in),optional	data_memory_type,
		INTEGER,intent(in),optional	index_memory_type,
		LOGICAL,intent(in),optional	reuse,
		LOGICAL,intent(in),optional	mutable_work,
		CHARACTER,intent(in),optional	replication_type,
		TYPE(dbcsr_error_type),intent(inout)	error
	)		`[private]`

Definition at line 421 of file dbcsr_work_operations.f90.

References dbcsr_methods::dbcsr_col_block_sizes(), dbcsr_methods::dbcsr_distribution(), dbcsr_methods::dbcsr_get_data_memory_type(), dbcsr_methods::dbcsr_get_index_memory_type(), dbcsr_methods::dbcsr_get_matrix_type(), dbcsr_methods::dbcsr_get_replication_type(), dbcsr_methods::dbcsr_name(), dbcsr_methods::dbcsr_row_block_sizes(), dbcsr_types::dbcsr_slot_home_coli, dbcsr_types::dbcsr_slot_home_pcol, dbcsr_types::dbcsr_slot_home_prow, dbcsr_types::dbcsr_slot_home_rowi, dbcsr_types::dbcsr_slot_home_vpcol, dbcsr_types::dbcsr_slot_home_vprow, dbcsr_methods::dbcsr_use_mutable(), and error.

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subroutine dbcsr_work_operations::dbcsr_fill_wm_from_matrix	(	TYPE(dbcsr_work_type),dimension(:),intent(inout)	wm,
		TYPE(dbcsr_obj),intent(inout)	matrix,
		INTEGER,intent(in)	size_used,
		INTEGER,dimension(4),intent(in),optional	limits,
		TYPE(dbcsr_error_type),intent(inout)	error
	)		`[private]`

Fills index and data of the work matrix from the previously-finalized one.

Parameters:

[in,out]	wm	the work matrix to fill
[in,out]	matrix	DBCSR matrix
[in]	limits	(optional) only fills blocks within this range
[in,out]	error	error

limits: The limits is a 4-tuple (lower_row, higher_row, lower_column, higher_column).

Definition at line 1168 of file dbcsr_work_operations.f90.

Referenced by dbcsr_add_wm_from_matrix().

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subroutine,public dbcsr_work_operations::dbcsr_finalize	(	TYPE(dbcsr_obj),intent(inout)	matrix,
		LOGICAL,intent(in),optional	resort,
		LOGICAL,intent(in),optional	reshuffle,
		TYPE(dbcsr_error_type),intent(inout)	error
	)

Creates the final dbcsr_type matrix from the working matrix.

Work matrices (array or tree-based) are merged into the base DBCSR matrix.

If a matrix is marked as having a valid index, then nothing is done.

Deleted blocks are pruned from the index.

Parameters:

[in,out]	matrix	final matrix
[in]	resort	whether the indices should be sorted, default is true
[in]	reshuffle	whether the data should be reshuffled, default is false
	error	cp2k error

Definition at line 689 of file dbcsr_work_operations.f90.

References can_quickly_finalize(), dbcsr_add_wm_from_matrix(), dbcsr_index_operations::dbcsr_addto_index_array(), dbcsr_block_buffers::dbcsr_buffers_2d_needed, dbcsr_error_handling::dbcsr_caller_error, dbcsr_data_methods::dbcsr_data_get_size(), dbcsr_data_methods::dbcsr_data_get_size_referenced(), dbcsr_error_handling::dbcsr_error_set(), dbcsr_error_handling::dbcsr_error_stop(), dbcsr_error_handling::dbcsr_fatal_level, dbcsr_methods::dbcsr_get_data_size_used(), dbcsr_merge_all(), dbcsr_types::dbcsr_slot_blk_p, dbcsr_types::dbcsr_slot_col_i, dbcsr_types::dbcsr_slot_nze, dbcsr_types::dbcsr_slot_row_p, dbcsr_error_handling::dbcsr_warning_level, dbcsr_methods::dbcsr_wm_use_mutable(), dbcsr_work_create(), dbcsr_work_destroy_all(), and quick_finalize().

Referenced by dbcsr_example_1(), dbcsr_example_2(), and dbcsr_example_3().

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subroutine dbcsr_work_operations::dbcsr_init_wm	(	TYPE(dbcsr_work_type),intent(out)	wm,
		INTEGER,intent(in)	data_type,
		INTEGER,intent(in),optional	nblks_guess,
		INTEGER,intent(in),optional	sizedata_guess,
		TYPE(dbcsr_error_type),intent(inout)	error
	)		`[private]`

Initializes one work matrix.

Parameters:

[out]	wm	initialized work matrix
[in]	nblks_guess	(optional) estimated number of blocks
[in]	sizedata_guess	(optional) estimated size of data

Definition at line 534 of file dbcsr_work_operations.f90.

References dbcsr_data_methods::dbcsr_data_init(), dbcsr_data_methods::dbcsr_data_new(), dbcsr_error_handling::dbcsr_error_set(), dbcsr_error_handling::dbcsr_error_stop(), dbcsr_error_handling::dbcsr_fatal_level, dbcsr_error_handling::dbcsr_internal_error, dbcsr_methods::dbcsr_mutable_init(), and dbcsr_error_handling::dbcsr_wrong_args_error.

Referenced by dbcsr_work_create().

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subroutine dbcsr_work_operations::dbcsr_merge_all	(	TYPE(dbcsr_type),intent(inout)	matrix,
		INTEGER,dimension(*),intent(in)	old_row_p,
		INTEGER,dimension(*),intent(in)	old_col_i,
		INTEGER,dimension(*),intent(in)	old_blk_p,
		INTEGER,intent(in)	data_starting_offset,
		LOGICAL,intent(in)	sort_data,
		TYPE(dbcsr_error_type),intent(inout)	error
	)		`[private]`

Merge data from matrix and work matrices into the final matrix.

Parameters:

[in,out]	matrix	matrix to work on
[in]	data_starting_offset	Where to add data
[in]	sort_data	whether data will be fully sorted
[in,out]	error	error

Definition at line 1440 of file dbcsr_work_operations.f90.

Referenced by dbcsr_finalize().

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subroutine dbcsr_work_operations::dbcsr_merge_single_wm	(	TYPE(dbcsr_type),intent(inout)	matrix,
		TYPE(dbcsr_error_type),intent(inout)	error
	)		`[private]`

Each thread has a work matrix. These must be merged and made into a new index. If sort_data is False, then the data areas are simply appended. This is probably quicker but the data blocks are not in order and the data size may expand beyond what is needed. If sort_data is True, then data blocks are sorted in order.

OutlineSort data from the WM into the final matrix, based closely on dbcsr_merge_all

Parameters:

[in,out]	matrix	matrix to work on
[in,out]	error	error

Definition at line 1741 of file dbcsr_work_operations.f90.

References dbcsr_index_operations::dbcsr_addto_index_array(), dbcsr_error_handling::dbcsr_caller_error, dbcsr_data_methods::dbcsr_data_ensure_size(), dbcsr_error_handling::dbcsr_error_set(), dbcsr_error_handling::dbcsr_error_stop(), dbcsr_error_handling::dbcsr_fatal_level, dbcsr_types::dbcsr_slot_blk_p, dbcsr_types::dbcsr_slot_col_i, dbcsr_types::dbcsr_slot_nblks, dbcsr_types::dbcsr_slot_nze, dbcsr_types::dbcsr_slot_row_p, and dbcsr_methods::dbcsr_wm_use_mutable().

Referenced by dbcsr_special_finalize().

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subroutine,public dbcsr_work_operations::dbcsr_special_finalize	(	TYPE(dbcsr_obj),intent(inout)	matrix,
		LOGICAL,intent(in),optional	reshuffle,
		TYPE(dbcsr_error_type),intent(inout)	error
	)

Definition at line 917 of file dbcsr_work_operations.f90.

References can_quickly_finalize(), dbcsr_block_buffers::dbcsr_buffers_2d_needed, dbcsr_error_handling::dbcsr_caller_error, dbcsr_error_handling::dbcsr_error_set(), dbcsr_error_handling::dbcsr_error_stop(), dbcsr_error_handling::dbcsr_fatal_level, dbcsr_merge_single_wm(), dbcsr_work_destroy_all(), and quick_finalize().

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subroutine,public dbcsr_work_operations::dbcsr_work_create	(	TYPE(dbcsr_obj),intent(inout)	matrix,
		INTEGER,intent(in),optional	nblks_guess,
		INTEGER,intent(in),optional	sizedata_guess,
		INTEGER,intent(in),optional	n,
		LOGICAL,intent(in),optional	work_mutable,
		TYPE(dbcsr_error_type),intent(inout)	error
	)

Creates a the working matrix(es) for a DBCSR matrix.

Parameters:

[out]	matrix	new matrix
[in]	nblks_guess	(optional) estimated number of blocks
[in]	sizedata_guess	(optional) estimated size of data
[in]	n	(optional) number work matrices to create, default is 1
[in]	work_mutable	(optional) use mutable work type, default is what was specified in create
[in,out]	error	cp2k error

Definition at line 600 of file dbcsr_work_operations.f90.

References dbcsr_error_handling::dbcsr_caller_error, dbcsr_error_handling::dbcsr_error_set(), dbcsr_error_handling::dbcsr_error_stop(), dbcsr_error_handling::dbcsr_fatal_level, dbcsr_init_wm(), dbcsr_error_handling::dbcsr_internal_error, dbcsr_types::dbcsr_magic_number, dbcsr_methods::dbcsr_mutable_new(), dbcsr_error_handling::dbcsr_warning_level, and error.

Referenced by dbcsr_add_wm_from_matrix(), and dbcsr_finalize().

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subroutine,public dbcsr_work_operations::dbcsr_work_destroy ( TYPE(dbcsr_work_type),intent(inout) wm )

Deallocates and destroys a work matrix.

Parameters:

[in,out] wm work matrix

Definition at line 1304 of file dbcsr_work_operations.f90.

References dbcsr_data_methods::dbcsr_data_release(), and dbcsr_methods::dbcsr_mutable_destroy().

Referenced by dbcsr_work_destroy_all().

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subroutine dbcsr_work_operations::dbcsr_work_destroy_all ( TYPE(dbcsr_type),intent(inout) m ) [private]

Deallocates and destroys a work matrix.

Parameters:

[in,out]	wm	work matrix
[in,out]	error	cp2k error
	keepdata	do not deallocate data
	keepfinal	do not destroy the final, non-work matrix
	keepfinaldata	do not destroy the data in the final, non-work matrix

Definition at line 1338 of file dbcsr_work_operations.f90.

References dbcsr_error_handling::dbcsr_caller_error, dbcsr_error_handling::dbcsr_warning_level, and dbcsr_work_destroy().

Referenced by dbcsr_create_new(), dbcsr_finalize(), and dbcsr_special_finalize().

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subroutine dbcsr_work_operations::merge_index	(	INTEGER,dimension(*),intent(in)	new_row_p,
		INTEGER,dimension(*),intent(out),target	new_col_i,
		INTEGER,dimension(*),intent(out),target	new_blk_p,
		INTEGER,dimension(*),intent(in),target	blk_d,
		INTEGER,dimension(*),intent(in)	old_row_p,
		INTEGER,dimension(*),intent(in)	old_col_i,
		INTEGER,dimension(*),intent(in)	old_blk_p,
		TYPE(i_array_p),dimension(*),intent(in)	all_row_p,
		TYPE(i_array_p),dimension(*),intent(in)	all_col_i,
		TYPE(i_array_p),dimension(*),intent(in)	all_blk_p,
		INTEGER,dimension(*),intent(in)	all_data_offsets,
		INTEGER,intent(in)	nwms,
		INTEGER,intent(in)	nrows,
		INTEGER,intent(in)	max_row_count,
		LOGICAL,intent(in)	sort_data,
		TYPE(dbcsr_error_type),intent(inout)	error
	)		`[private]`

There is a single work matrix. Data blocks are sorted and copied into the matrix data area (which is empty). The index is made consistent.

OutlineBuilds a new index from several work matrices.

Parameters:

[in]	wm	work matrix
[in,out]	additions_per_row	number of blocks and data to add for every row
[out]	additions_total	total number of blocks and data to add
[out]	blk_p	block sizes of data to add
[in,out]	error	error