dbcsr_transformations

Type	Visibility	Attributes		Name		Initial
character(len=*),	private,	parameter	::	moduleN	=	'dbcsr_transformations'
logical,	private,	parameter	::	careful_mod	=	.FALSE.

public subroutine dbcsr_new_transposed(transposed, normal, shallow_data_copy, transpose_data, transpose_distribution, transpose_index, use_distribution, redistribute)

Transposes a DBCSR matrix.

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(inout)		::	transposed	transposed DBCSR matrix
type(dbcsr_type),	intent(in)		::	normal	input DBCSR matrix
logical,	intent(in),	optional	::	shallow_data_copy	only shallow data_copy; default is no; if set, the transpose_data option is ignored transpose data blocks, default is True transpose the distribution from the input matrix, default is True transpose the index (default=yes) or turn it into BCSC
logical,	intent(in),	optional	::	transpose_data	only shallow data_copy; default is no; if set, the transpose_data option is ignored transpose data blocks, default is True transpose the distribution from the input matrix, default is True transpose the index (default=yes) or turn it into BCSC
logical,	intent(in),	optional	::	transpose_distribution	only shallow data_copy; default is no; if set, the transpose_data option is ignored transpose data blocks, default is True transpose the distribution from the input matrix, default is True transpose the index (default=yes) or turn it into BCSC
logical,	intent(in),	optional	::	transpose_index	only shallow data_copy; default is no; if set, the transpose_data option is ignored transpose data blocks, default is True transpose the distribution from the input matrix, default is True transpose the index (default=yes) or turn it into BCSC
type(dbcsr_distribution_obj),	intent(in),	optional	::	use_distribution	use this distribution
logical,	intent(in),	optional	::	redistribute	redistributes the matrix; default is .TRUE. unless shallow or transpose_distribution are set.

public subroutine dbcsr_transposed(transposed, normal, shallow_data_copy, transpose_data, transpose_distribution, use_distribution)

Transposes a DBCSR matrix, keeping the same distribution

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(inout)		::	transposed
type(dbcsr_type),	intent(in)		::	normal
logical,	intent(in),	optional	::	shallow_data_copy
logical,	intent(in),	optional	::	transpose_data
logical,	intent(in),	optional	::	transpose_distribution
type(dbcsr_distribution_obj),	intent(in),	optional	::	use_distribution

public subroutine dbcsr_desymmetrize_deep(sm, desm, untransposed_data)

Duplicates data in symmetric matrix to make it normal (w.r.t. data structure. Can handle symmetric/antisymmetric/hermitian/skewhermitian matrices

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(in)		::	sm	input symmetric matrix
type(dbcsr_type),	intent(inout)		::	desm	desymmetrized matrix
logical,	intent(in),	optional	::	untransposed_data

public subroutine dbcsr_distribute(matrix, fast)

Distributes a matrix that is currently replicated.

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix	matrix to replicate
logical,	intent(in),	optional		::	fast	change just the index, don't touch the data

public subroutine dbcsr_make_untransposed_blocks(matrix)

Detransposes all blocks in a matrix

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix	DBCSR matrix

public subroutine dbcsr_make_dense(matrix, dense_matrix, dense_dist, dense_row_sizes, dense_col_sizes, row_map, col_map)

Makes a dense matrix, inplace.

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(in)	::	matrix	matrix to make dense
type(dbcsr_type),	intent(out)	::	dense_matrix
type(dbcsr_distribution_obj),	intent(inout)	::	dense_dist
type(array_i1d_obj),	intent(in)	::	dense_row_sizes
type(array_i1d_obj),	intent(in)	::	dense_col_sizes
type(array_i1d_obj),	intent(in)	::	row_map
type(array_i1d_obj),	intent(in)	::	col_map

public subroutine dbcsr_make_dense_low(und_matrix, dense_matrix, und_local_rows, und_local_cols, und_row_blk_offsets, und_col_blk_offsets, dense_local_rows, dense_local_cols, dense_row_blk_offsets, dense_col_blk_offsets, row_map, col_map, join_rows, join_cols)

Copies a matrix and makes its data dense.

Arguments

Type	Intent	Attributes		Name
type(dbcsr_type),	intent(in)		::	und_matrix	Original non-dense matrix
type(dbcsr_type),	intent(inout)		::	dense_matrix	Dense copy of und_matrix
integer,	intent(in),	DIMENSION(:)	::	und_local_rows	The process-grid local rows of the non-dense und_matrix The process-grid local columns of the non-dense und_matrix The block offsets of the rows of the non-dense matrix The block offsets of the columns of the non-dense matrix The process-grid local rows of the dense matrix The process-grid local columns of the dense matrix The block offsets of the rows of the dense matrix The block offsets of the columns of the dense matrix Mapping of non-dense rows to dense rows Mapping of non-dense columns to dense columns
integer,	intent(in),	DIMENSION(:)	::	und_local_cols	The process-grid local rows of the non-dense und_matrix The process-grid local columns of the non-dense und_matrix The block offsets of the rows of the non-dense matrix The block offsets of the columns of the non-dense matrix The process-grid local rows of the dense matrix The process-grid local columns of the dense matrix The block offsets of the rows of the dense matrix The block offsets of the columns of the dense matrix Mapping of non-dense rows to dense rows Mapping of non-dense columns to dense columns
integer,	intent(in),	DIMENSION(:)	::	und_row_blk_offsets	The process-grid local rows of the non-dense und_matrix The process-grid local columns of the non-dense und_matrix The block offsets of the rows of the non-dense matrix The block offsets of the columns of the non-dense matrix The process-grid local rows of the dense matrix The process-grid local columns of the dense matrix The block offsets of the rows of the dense matrix The block offsets of the columns of the dense matrix Mapping of non-dense rows to dense rows Mapping of non-dense columns to dense columns
integer,	intent(in),	DIMENSION(:)	::	und_col_blk_offsets	The process-grid local rows of the non-dense und_matrix The process-grid local columns of the non-dense und_matrix The block offsets of the rows of the non-dense matrix The block offsets of the columns of the non-dense matrix The process-grid local rows of the dense matrix The process-grid local columns of the dense matrix The block offsets of the rows of the dense matrix The block offsets of the columns of the dense matrix Mapping of non-dense rows to dense rows Mapping of non-dense columns to dense columns
integer,	intent(in),	DIMENSION(:)	::	dense_local_rows	The process-grid local rows of the non-dense und_matrix The process-grid local columns of the non-dense und_matrix The block offsets of the rows of the non-dense matrix The block offsets of the columns of the non-dense matrix The process-grid local rows of the dense matrix The process-grid local columns of the dense matrix The block offsets of the rows of the dense matrix The block offsets of the columns of the dense matrix Mapping of non-dense rows to dense rows Mapping of non-dense columns to dense columns
integer,	intent(in),	DIMENSION(:)	::	dense_local_cols	The process-grid local rows of the non-dense und_matrix The process-grid local columns of the non-dense und_matrix The block offsets of the rows of the non-dense matrix The block offsets of the columns of the non-dense matrix The process-grid local rows of the dense matrix The process-grid local columns of the dense matrix The block offsets of the rows of the dense matrix The block offsets of the columns of the dense matrix Mapping of non-dense rows to dense rows Mapping of non-dense columns to dense columns
integer,	intent(in),	DIMENSION(:)	::	dense_row_blk_offsets	The process-grid local rows of the non-dense und_matrix The process-grid local columns of the non-dense und_matrix The block offsets of the rows of the non-dense matrix The block offsets of the columns of the non-dense matrix The process-grid local rows of the dense matrix The process-grid local columns of the dense matrix The block offsets of the rows of the dense matrix The block offsets of the columns of the dense matrix Mapping of non-dense rows to dense rows Mapping of non-dense columns to dense columns
integer,	intent(in),	DIMENSION(:)	::	dense_col_blk_offsets	The process-grid local rows of the non-dense und_matrix The process-grid local columns of the non-dense und_matrix The block offsets of the rows of the non-dense matrix The block offsets of the columns of the non-dense matrix The process-grid local rows of the dense matrix The process-grid local columns of the dense matrix The block offsets of the rows of the dense matrix The block offsets of the columns of the dense matrix Mapping of non-dense rows to dense rows Mapping of non-dense columns to dense columns
integer,	intent(in),	DIMENSION(:)	::	row_map	The process-grid local rows of the non-dense und_matrix The process-grid local columns of the non-dense und_matrix The block offsets of the rows of the non-dense matrix The block offsets of the columns of the non-dense matrix The process-grid local rows of the dense matrix The process-grid local columns of the dense matrix The block offsets of the rows of the dense matrix The block offsets of the columns of the dense matrix Mapping of non-dense rows to dense rows Mapping of non-dense columns to dense columns
integer,	intent(in),	DIMENSION(:)	::	col_map	The process-grid local rows of the non-dense und_matrix The process-grid local columns of the non-dense und_matrix The block offsets of the rows of the non-dense matrix The block offsets of the columns of the non-dense matrix The process-grid local rows of the dense matrix The process-grid local columns of the dense matrix The block offsets of the rows of the dense matrix The block offsets of the columns of the dense matrix Mapping of non-dense rows to dense rows Mapping of non-dense columns to dense columns
logical,	intent(in)		::	join_rows	Make rows dense Make columns dense
logical,	intent(in)		::	join_cols	Make rows dense Make columns dense

public subroutine dbcsr_make_undense(matrix, undense_matrix, distribution, row_blk_offsets, col_blk_offsets, row_blk_sizes, col_blk_sizes, row_map, col_map)

Makes a blocked matrix from a dense matrix, inplace

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(in)	::	matrix	dense matrix
type(dbcsr_type),	intent(inout)	::	undense_matrix	matrix to make undense
type(dbcsr_distribution_obj),	intent(in)	::	distribution	distribution of non-dense rows and columns
type(array_i1d_obj),	intent(in)	::	row_blk_offsets	non-dense row block offsets non-dense column block offsets non-dense row block sizes non-dense column block sizes mapping from non-dense rows mapping from non-dense columns
type(array_i1d_obj),	intent(in)	::	col_blk_offsets	non-dense row block offsets non-dense column block offsets non-dense row block sizes non-dense column block sizes mapping from non-dense rows mapping from non-dense columns
type(array_i1d_obj),	intent(in)	::	row_blk_sizes	non-dense row block offsets non-dense column block offsets non-dense row block sizes non-dense column block sizes mapping from non-dense rows mapping from non-dense columns
type(array_i1d_obj),	intent(in)	::	col_blk_sizes	non-dense row block offsets non-dense column block offsets non-dense row block sizes non-dense column block sizes mapping from non-dense rows mapping from non-dense columns
type(array_i1d_obj),	intent(in)	::	row_map	non-dense row block offsets non-dense column block offsets non-dense row block sizes non-dense column block sizes mapping from non-dense rows mapping from non-dense columns
type(array_i1d_obj),	intent(in)	::	col_map	non-dense row block offsets non-dense column block offsets non-dense row block sizes non-dense column block sizes mapping from non-dense rows mapping from non-dense columns

private subroutine make_dense_data(matrix, dense_data, nfullrows, nfullcols, und_row_blk_offsets, und_col_blk_offsets, dense_row_blk_offsets, dense_col_blk_offsets, row_map, col_map, row_internal_offsets, col_internal_offsets, join_rows, join_cols, make_tr)

Shuffles the data from blocked to standard dense form

Arguments

Type	Intent	Attributes		Name
type(dbcsr_type),	intent(in)		::	matrix	Existing blocked matrix
type(dbcsr_data_obj),	intent(inout)		::	dense_data	Dense data
integer,	intent(in)		::	nfullrows	size of new data size of new data
integer,	intent(in)		::	nfullcols	size of new data size of new data
integer,	intent(in),	DIMENSION(:)	::	und_row_blk_offsets
integer,	intent(in),	DIMENSION(:)	::	und_col_blk_offsets
integer,	intent(in),	DIMENSION(:)	::	dense_row_blk_offsets
integer,	intent(in),	DIMENSION(:)	::	dense_col_blk_offsets
integer,	intent(in),	DIMENSION(:)	::	row_map
integer,	intent(in),	DIMENSION(:)	::	col_map
integer,	intent(in),	DIMENSION(:)	::	row_internal_offsets
integer,	intent(in),	DIMENSION(:)	::	col_internal_offsets
logical,	intent(in)		::	join_rows	make rows dense, default is yes make columns dense, default is yes make the dense blocks transposed
logical,	intent(in)		::	join_cols	make rows dense, default is yes make columns dense, default is yes make the dense blocks transposed
logical,	intent(in)		::	make_tr	make rows dense, default is yes make columns dense, default is yes make the dense blocks transposed

private subroutine make_undense_data(matrix, dense_data, nfullrows, nfullcols, dense_row_blk_offsets, dense_col_blk_offsets, row_map, col_map, row_internal_offsets, col_internal_offsets)

Shuffles the data from standard dense to blocked form

Arguments

Type	Intent	Attributes		Name
type(dbcsr_type),	intent(inout)		::	matrix	Matrix with data to fill
type(dbcsr_data_obj),	intent(in)		::	dense_data	Dense data
integer,	intent(in)		::	nfullrows	number of full rows in local submatrix number of full columns in local submatrix
integer,	intent(in)		::	nfullcols	number of full rows in local submatrix number of full columns in local submatrix
integer,	intent(in),	DIMENSION(:)	::	dense_row_blk_offsets	row block offsets for dense data column block offsets for dense data mapping from undense to dense rows mapping from undense to dense rows
integer,	intent(in),	DIMENSION(:)	::	dense_col_blk_offsets	row block offsets for dense data column block offsets for dense data mapping from undense to dense rows mapping from undense to dense rows
integer,	intent(in),	DIMENSION(:)	::	row_map	row block offsets for dense data column block offsets for dense data mapping from undense to dense rows mapping from undense to dense rows
integer,	intent(in),	DIMENSION(:)	::	col_map	row block offsets for dense data column block offsets for dense data mapping from undense to dense rows mapping from undense to dense rows
integer,	intent(in),	DIMENSION(:)	::	row_internal_offsets	row block offsets for dense data column block offsets for dense data mapping from undense to dense rows mapping from undense to dense rows
integer,	intent(in),	DIMENSION(:)	::	col_internal_offsets	row block offsets for dense data column block offsets for dense data mapping from undense to dense rows mapping from undense to dense rows

public subroutine dbcsr_replicate_all(matrix)

Replicates a DBCSR on all processors.

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix	matrix to replicate

private subroutine dbcsr_replicate(matrix, replicate_rows, replicate_columns, restrict_source)

Replicates a DBCSR matrix among process rows and columns

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(inout)		::	matrix	matrix to replicate
logical,	intent(in)		::	replicate_rows	Row should be replicated among all processors Column should be replicated among all processors
logical,	intent(in)		::	replicate_columns	Row should be replicated among all processors Column should be replicated among all processors
integer,	intent(in),	optional	::	restrict_source	Send only from this node (ignores blocks on other nodes)

public subroutine dbcsr_complete_redistribute(matrix, redist, keep_sparsity, summation)

Fully redistributes a DBCSR matrix. The new distribution may be arbitrary as long as the total number full rows and columns matches that of the existing matrix.

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(in)		::	matrix	matrix to redistribute
type(dbcsr_type),	intent(inout)		::	redist	redistributed matrix
logical,	intent(in),	optional	::	keep_sparsity	retains the sparsity of the redist matrix sum blocks with identical row and col from different processes
logical,	intent(in),	optional	::	summation	retains the sparsity of the redist matrix sum blocks with identical row and col from different processes

public subroutine dbcsr_redistribute(matrix, redist)

Redistributes a DBCSR matrix. The new distribution should have compatible row and column blocks.

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix	matrix to redistribute
type(dbcsr_type),	intent(inout)			::	redist	redistributed matrix, which should already be created

public subroutine dbcsr_datablock_redistribute(dblk, row_p, col_i, blk_p, proc_nblks, proc_darea_sizes, new_matrix)

Redistributes data blocks of a DBCSR matrix read from a file. This routine should be used with dbcsr_binary_read in the module dbcsr_io.F

Arguments

Type	Intent	Attributes		Name
type(dbcsr_data_obj),	intent(in)		::	dblk	data blocks of the DBCSR matrix that the current node possesses after reading the data file
integer,	intent(in),	DIMENSION(:), POINTER	::	row_p	row_p of the DBCSR matrix that the current node possesses after reading the data file col_i of the DBCSR matrix that the current node possesses after reading the data file blk_p of the DBCSR matrix that the current node possesses after reading the data file 1D array holding nblks of those nodes of the mp environment, that created the file, whose contents have been read by the current node of the present mp environment 1D array holding data_area_size of those nodes of the mp environment, that created the file, whose contents have been read by the current node of the present mp environment
integer,	intent(in),	DIMENSION(:), POINTER	::	col_i	row_p of the DBCSR matrix that the current node possesses after reading the data file col_i of the DBCSR matrix that the current node possesses after reading the data file blk_p of the DBCSR matrix that the current node possesses after reading the data file 1D array holding nblks of those nodes of the mp environment, that created the file, whose contents have been read by the current node of the present mp environment 1D array holding data_area_size of those nodes of the mp environment, that created the file, whose contents have been read by the current node of the present mp environment
integer,	intent(in),	DIMENSION(:), POINTER	::	blk_p	row_p of the DBCSR matrix that the current node possesses after reading the data file col_i of the DBCSR matrix that the current node possesses after reading the data file blk_p of the DBCSR matrix that the current node possesses after reading the data file 1D array holding nblks of those nodes of the mp environment, that created the file, whose contents have been read by the current node of the present mp environment 1D array holding data_area_size of those nodes of the mp environment, that created the file, whose contents have been read by the current node of the present mp environment
integer,	intent(in),	DIMENSION(:), POINTER	::	proc_nblks	row_p of the DBCSR matrix that the current node possesses after reading the data file col_i of the DBCSR matrix that the current node possesses after reading the data file blk_p of the DBCSR matrix that the current node possesses after reading the data file 1D array holding nblks of those nodes of the mp environment, that created the file, whose contents have been read by the current node of the present mp environment 1D array holding data_area_size of those nodes of the mp environment, that created the file, whose contents have been read by the current node of the present mp environment
integer,	intent(in),	DIMENSION(:), POINTER	::	proc_darea_sizes	row_p of the DBCSR matrix that the current node possesses after reading the data file col_i of the DBCSR matrix that the current node possesses after reading the data file blk_p of the DBCSR matrix that the current node possesses after reading the data file 1D array holding nblks of those nodes of the mp environment, that created the file, whose contents have been read by the current node of the present mp environment 1D array holding data_area_size of those nodes of the mp environment, that created the file, whose contents have been read by the current node of the present mp environment
type(dbcsr_type),	intent(inout)		::	new_matrix	redistributed matrix

dbcsr_transformations Module

Contents

Variables

Subroutines

Uses

Variables

Subroutines

public subroutine dbcsr_new_transposed(transposed, normal, shallow_data_copy, transpose_data, transpose_distribution, transpose_index, use_distribution, redistribute)

Arguments

public subroutine dbcsr_transposed(transposed, normal, shallow_data_copy, transpose_data, transpose_distribution, use_distribution)

Arguments

public subroutine dbcsr_desymmetrize_deep(sm, desm, untransposed_data)

Arguments

public subroutine dbcsr_distribute(matrix, fast)

Arguments

public subroutine dbcsr_make_untransposed_blocks(matrix)

Arguments

public subroutine dbcsr_make_dense(matrix, dense_matrix, dense_dist, dense_row_sizes, dense_col_sizes, row_map, col_map)

Arguments

public subroutine dbcsr_make_dense_low(und_matrix, dense_matrix, und_local_rows, und_local_cols, und_row_blk_offsets, und_col_blk_offsets, dense_local_rows, dense_local_cols, dense_row_blk_offsets, dense_col_blk_offsets, row_map, col_map, join_rows, join_cols)

Arguments

public subroutine dbcsr_make_undense(matrix, undense_matrix, distribution, row_blk_offsets, col_blk_offsets, row_blk_sizes, col_blk_sizes, row_map, col_map)

Arguments

private subroutine make_dense_data(matrix, dense_data, nfullrows, nfullcols, und_row_blk_offsets, und_col_blk_offsets, dense_row_blk_offsets, dense_col_blk_offsets, row_map, col_map, row_internal_offsets, col_internal_offsets, join_rows, join_cols, make_tr)

Arguments

private subroutine make_undense_data(matrix, dense_data, nfullrows, nfullcols, dense_row_blk_offsets, dense_col_blk_offsets, row_map, col_map, row_internal_offsets, col_internal_offsets)

Arguments

public subroutine dbcsr_replicate_all(matrix)

Arguments

private subroutine dbcsr_replicate(matrix, replicate_rows, replicate_columns, restrict_source)

Arguments

public subroutine dbcsr_complete_redistribute(matrix, redist, keep_sparsity, summation)

Arguments

public subroutine dbcsr_redistribute(matrix, redist)

Arguments

public subroutine dbcsr_datablock_redistribute(dblk, row_p, col_i, blk_p, proc_nblks, proc_darea_sizes, new_matrix)

Arguments