dbcsr_csr_conversions

DBCSR to CSR matrix format conversion

Uses

Variables

Type	Visibility	Attributes		Name		Initial
character(len=*),	private,	parameter	::	moduleN	=	'dbcsr_csr_conversions'
logical,	private,	parameter	::	careful_mod	=	.FALSE.
integer,	public,	parameter	::	csr_dbcsr_blkrow_dist	=	1
integer,	public,	parameter	::	csr_eqrow_ceil_dist	=	2
integer,	public,	parameter	::	csr_eqrow_floor_dist	=	3

Interfaces

private interface csr_create

public subroutine csr_create_new(csr_mat, nrows_total, ncols_total, nze_total, nze_local, nrows_local, mp_group, data_type)

Create a new CSR matrix and allocate all internal data (excluding dbcsr_mapping)

Arguments

Type	Intent	Optional		Name
type(csr_type),	intent(out)		::	csr_mat	CSR matrix to return
integer,	intent(in)		::	nrows_total	total number of rows total number of columns
integer,	intent(in)		::	ncols_total	total number of rows total number of columns
integer(kind=int_8)			::	nze_total	total number of non-zero elements
integer,	intent(in)		::	nze_local	local number of non-zero elements local number of rows
integer,	intent(in)		::	nrows_local	local number of non-zero elements local number of rows
type(mp_comm_type),	intent(in)		::	mp_group
integer,	intent(in),	optional	::	data_type	data type of the CSR matrix (default real double prec.)

public subroutine csr_create_template(matrix_b, matrix_a)

Create a new CSR matrix and allocate all internal data using an existing CSR matrix. Copies the indices but no actual matrix data.

Arguments

Type	Intent	Optional	Attributes		Name
type(csr_type),	intent(out)			::	matrix_b	Target CSR matrix
type(csr_type),	intent(in)			::	matrix_a	Source CSR matrix

Derived Types

type, private :: csr_mapping_data

Mapping data relating local CSR indices to local indices of a block-row distributed (BRD) DBCSR matrix, and containing the block structure of the original DBCSR matrix from which the CSR matrix was created.

Components

Type	Visibility	Attributes		Name		Initial
integer,	private,	DIMENSION(:), POINTER	::	csr_to_brd_ind	=>	NULL()	csr_to_brd_ind(csr_ind) gives the location of a matrix element with CSR index csr_ind (location in nzval_local) inside the data_area of the corresponding BRD matrix. If an element of the DBCSR matrix is treated as 0 in the CSR format, the index of this value is not in csr_to_brd_ind. same as csr_to_brd_ind but inverse mapping. If a given DBCSR index dbcsr_ind points to a zero element, then brd_to_csr_ind(dbcsr_ind) is -1.
integer,	private,	DIMENSION(:), POINTER	::	brd_to_csr_ind	=>	NULL()	csr_to_brd_ind(csr_ind) gives the location of a matrix element with CSR index csr_ind (location in nzval_local) inside the data_area of the corresponding BRD matrix. If an element of the DBCSR matrix is treated as 0 in the CSR format, the index of this value is not in csr_to_brd_ind. same as csr_to_brd_ind but inverse mapping. If a given DBCSR index dbcsr_ind points to a zero element, then brd_to_csr_ind(dbcsr_ind) is -1.
type(dbcsr_type),	private		::	brd_mat	=	dbcsr_type()	DBCSR BRD matrix acting as an intermediate step in any conversion from and to DBCSR format.
logical,	private		::	has_dbcsr_block_data	=	.FALSE.	whether dbcsr_* fields are defined
integer,	private		::	dbcsr_nblkcols_total	=	-1	data from original DBCSR matrix (not block-row distributed), representing the original block structure.
integer,	private		::	dbcsr_nblkrows_total	=	-1	data from original DBCSR matrix (not block-row distributed), representing the original block structure.
integer,	private		::	dbcsr_nblks_local	=	-1	data from original DBCSR matrix (not block-row distributed), representing the original block structure.
integer,	private,	DIMENSION(:), POINTER	::	dbcsr_row_p	=>	NULL()	data from original DBCSR matrix (not block-row distributed), representing the original block structure.
integer,	private,	DIMENSION(:), POINTER	::	dbcsr_col_i	=>	NULL()	data from original DBCSR matrix (not block-row distributed), representing the original block structure.
integer,	private,	DIMENSION(:), POINTER	::	dbcsr_row_blk_size	=>	NULL()	data from original DBCSR matrix (not block-row distributed), representing the original block structure.
integer,	private,	DIMENSION(:), POINTER	::	dbcsr_col_blk_size	=>	NULL()	data from original DBCSR matrix (not block-row distributed), representing the original block structure.

type, private :: csr_data_area_type

Data type of CSR matrices

Components

Type	Visibility	Attributes		Name		Initial
real(kind=real_4),	public,	DIMENSION(:), POINTER	::	r_sp	=>	Null()	real, single precision data array
real(kind=real_8),	public,	DIMENSION(:), POINTER	::	r_dp	=>	Null()	real, double precision data array
complex(kind=real_4),	public,	DIMENSION(:), POINTER	::	c_sp	=>	Null()	complex, double precision data array
complex(kind=real_8),	public,	DIMENSION(:), POINTER	::	c_dp	=>	Null()
integer,	public		::	data_type	=	-1	data type of CSR matrix

type, public :: csr_type

Type for CSR matrices

Components

Type	Visibility	Attributes		Name		Initial
integer,	public		::	nrows_total	=	-1	total number of rows total number of columns local number of nonzero elements local number of rows
integer,	public		::	ncols_total	=	-1	total number of rows total number of columns local number of nonzero elements local number of rows
integer,	public		::	nze_local	=	-1	total number of rows total number of columns local number of nonzero elements local number of rows
integer,	public		::	nrows_local	=	-1	total number of rows total number of columns local number of nonzero elements local number of rows
type(mp_comm_type),	public		::	mp_group	=	mp_comm_type()	message-passing group ID
integer(kind=int_8),	public		::	nze_total	=	-1_int_8	total number of nonzero elements
integer,	public,	DIMENSION(:), POINTER	::	rowptr_local	=>	NULL()	indices of elements inside nzval_local starting a row column indices of elements inside nzval_local
integer,	public,	DIMENSION(:), POINTER	::	colind_local	=>	NULL()	indices of elements inside nzval_local starting a row column indices of elements inside nzval_local
integer,	public,	DIMENSION(:), POINTER	::	nzerow_local	=>	NULL()	indices of elements inside nzval_local starting a row column indices of elements inside nzval_local
type(csr_data_area_type),	public		::	nzval_local	=	csr_data_area_type()	values of local non-zero elements, row-wise ordering.
type(csr_mapping_data),	public		::	dbcsr_mapping	=	csr_mapping_data()	mapping data relating indices of nzval_local to indices of a block-row distributed DBCSR matrix
logical,	public		::	has_mapping	=	.FALSE.	whether dbcsr_mapping is defined
logical,	public		::	valid	=	.FALSE.	whether essential data (excluding dbcsr_mapping) is completely allocated
logical,	public		::	has_indices	=	.FALSE.	whether rowptr_local and colind_local are defined

type, public :: csr_p_type

Components

Type	Visibility	Attributes		Name		Initial
type(csr_type),	public,	POINTER	::	csr_mat	=>	NULL()

Functions

private function dbcsr_has_same_block_structure(matrix_a, matrix_b) result(is_equal)

Helper function to assert that two DBCSR matrices have the same block structure and same sparsity pattern

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix_a
type(dbcsr_type),	intent(in)			::	matrix_b

Return Value logical

whether matrix_a and matrix_b have the same block structure

Subroutines

public subroutine csr_create_new(csr_mat, nrows_total, ncols_total, nze_total, nze_local, nrows_local, mp_group, data_type)

Create a new CSR matrix and allocate all internal data (excluding dbcsr_mapping)

Arguments

Type	Intent	Optional		Name
type(csr_type),	intent(out)		::	csr_mat	CSR matrix to return
integer,	intent(in)		::	nrows_total	total number of rows total number of columns
integer,	intent(in)		::	ncols_total	total number of rows total number of columns
integer(kind=int_8)			::	nze_total	total number of non-zero elements
integer,	intent(in)		::	nze_local	local number of non-zero elements local number of rows
integer,	intent(in)		::	nrows_local	local number of non-zero elements local number of rows
type(mp_comm_type),	intent(in)		::	mp_group
integer,	intent(in),	optional	::	data_type	data type of the CSR matrix (default real double prec.)

public subroutine csr_create_template(matrix_b, matrix_a)

Create a new CSR matrix and allocate all internal data using an existing CSR matrix. Copies the indices but no actual matrix data.

Arguments

Type	Intent	Optional	Attributes		Name
type(csr_type),	intent(out)			::	matrix_b	Target CSR matrix
type(csr_type),	intent(in)			::	matrix_a	Source CSR matrix

private subroutine csr_create_nzerow(csr_mat, nzerow)

create a vector containing the number of non-zero elements in each row of a CSR matrix

Arguments

Type	Intent	Optional	Attributes		Name
type(csr_type),	intent(in)			::	csr_mat	CSR matrix
integer,	intent(inout),		DIMENSION(:), POINTER	::	nzerow	number of non-zero elements in each row

public subroutine csr_destroy(csr_mat)

destroy a CSR matrix

Arguments

Type	Intent	Optional	Attributes		Name
type(csr_type),	intent(inout)			::	csr_mat

private subroutine csr_create_from_brd(brd_mat, csr_mat, csr_sparsity_brd)

Allocate the internals of a CSR matrix using data from a block-row distributed DBCSR matrix

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(in)	::	brd_mat	block-row-distributed DBCSR matrix
type(csr_type),	intent(out)	::	csr_mat	CSR matrix
type(dbcsr_type),	intent(in)	::	csr_sparsity_brd	BRD matrix representing sparsity pattern of CSR matrix

private subroutine csr_get_dbcsr_mapping(brd_mat, dbcsr_index, csr_index, csr_nze_local, csr_sparsity_brd)

create the mapping information between a block-row distributed DBCSR matrix and the corresponding CSR matrix

Arguments

Type	Intent	Attributes		Name
type(dbcsr_type),	intent(in)		::	brd_mat	the block-row distributed DBCSR matrix
integer,	intent(out),	DIMENSION(:), POINTER	::	dbcsr_index	csr to dbcsr index mapping dbcsr to csr index mapping
integer,	intent(out),	DIMENSION(:), POINTER	::	csr_index	csr to dbcsr index mapping dbcsr to csr index mapping
integer,	intent(out)		::	csr_nze_local	number of local non-zero elements
type(dbcsr_type),	intent(in)		::	csr_sparsity_brd	sparsity of CSR matrix represented in BRD format

private subroutine convert_csr_to_brd(brd_mat, csr_mat)

Copies data from a CSR matrix to a block-row distributed DBCSR matrix. The DBCSR matrix must have a block structure consistent with the CSR matrix.

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	brd_mat	block-row distributed DBCSR matrix
type(csr_type),	intent(in)			::	csr_mat	CSR matrix

private subroutine convert_brd_to_csr(brd_mat, csr_mat)

Convert a block-row distributed DBCSR matrix to a CSR matrix The DBCSR matrix must have a block structure consistent with the CSR matrix.

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	brd_mat	block-row distributed DBCSR matrix
type(csr_type),	intent(inout)			::	csr_mat	CSR matrix

public subroutine csr_create_from_dbcsr(dbcsr_mat, csr_mat, dist_format, csr_sparsity, numnodes)

create CSR matrix including dbcsr_mapping from arbitrary DBCSR matrix in order to prepare conversion.

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(in)		::	dbcsr_mat
type(csr_type),	intent(out)		::	csr_mat
integer,	intent(in)		::	dist_format	how to distribute CSR rows over processes: csr_dbcsr_blkrow_dist: the number of rows per process is adapted to the row block sizes in the DBCSR format such that blocks are not split over different processes. csr_eqrow_ceil_dist: each process holds ceiling(N/P) CSR rows. csr_eqrow_floor_dist: each process holds floor(N/P) CSR rows.
type(dbcsr_type),	intent(in),	optional	::	csr_sparsity	DBCSR matrix containing 0 and 1, representing CSR sparsity pattern 1: non-zero element 0: zero element (not present in CSR format) Note: matrix must be of data_type dbcsr_type_real_4 or dbcsr_type_real_8 (integer types not supported)
integer,	intent(in),	optional	::	numnodes	number of nodes to use for distributing CSR matrix (optional, default is number of nodes used for DBCSR matrix)

private subroutine csr_assert_consistency_with_dbcsr(csr_mat, dbcsr_mat)

Helper function to assert that a given CSR matrix and a given DBCSR matrix are consistent before doing the conversion

Arguments

Type	Intent	Optional	Attributes		Name
type(csr_type),	intent(in)			::	csr_mat
type(dbcsr_type),	intent(in)			::	dbcsr_mat

public subroutine convert_dbcsr_to_csr(dbcsr_mat, csr_mat)

Convert a DBCSR matrix to a CSR matrix.

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	dbcsr_mat	DBCSR matrix to convert
type(csr_type),	intent(inout)			::	csr_mat	correctly allocated CSR matrix

public subroutine convert_csr_to_dbcsr(dbcsr_mat, csr_mat)

convert a CSR matrix to a DBCSR matrix

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	dbcsr_mat	correctly allocated DBCSR matrix
type(csr_type),	intent(inout)			::	csr_mat	CSR matrix to convert

public subroutine dbcsr_to_csr_filter(dbcsr_mat, csr_sparsity, eps)

Apply filtering threshold eps to DBCSR blocks in order to improve CSR sparsity (currently only used for testing purposes)

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(in)	::	dbcsr_mat
type(dbcsr_type),	intent(out)	::	csr_sparsity
real(kind=real_8),	intent(in)	::	eps

public subroutine csr_write(csr_mat, unit_nr, upper_triangle, threshold, binary)

Write a CSR matrix to file

Arguments

Type	Intent	Optional		Name
type(csr_type),	intent(in)		::	csr_mat
integer,	intent(in)		::	unit_nr	unit number to which output is written
logical,	intent(in),	optional	::	upper_triangle	If true (default: false), write only upper triangular part of matrix
real(kind=real_8),	intent(in),	optional	::	threshold	threshold on the absolute value of the elements to be printed
logical,	intent(in),	optional	::	binary

public subroutine csr_print_sparsity(csr_mat, unit_nr)

Print CSR sparsity

Arguments

Type	Intent	Optional	Attributes		Name
type(csr_type),	intent(in)			::	csr_mat
integer,	intent(in)			::	unit_nr

private subroutine dbcsr_create_brd(dbcsr_mat, brd_mat, equal_dist, floor_dist, numnodes)

Converts a DBCSR matrix to a block row distributed matrix.

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(in)	::	dbcsr_mat	DBCSR matrix to be converted
type(dbcsr_type),	intent(out)	::	brd_mat	converted matrix
logical,	intent(in)	::	equal_dist	see documentation of csr_create_from_dbcsr see documentation of csr_create_from_dbcsr
logical,	intent(in)	::	floor_dist	see documentation of csr_create_from_dbcsr see documentation of csr_create_from_dbcsr
integer,	intent(in)	::	numnodes	number of nodes to use for block row distribution

dbcsr_csr_conversions Module

Contents

Variables

Interfaces

Derived Types

Functions

Subroutines

Uses

Variables

Interfaces

private interface csr_create

public subroutine csr_create_new(csr_mat, nrows_total, ncols_total, nze_total, nze_local, nrows_local, mp_group, data_type)

Arguments

public subroutine csr_create_template(matrix_b, matrix_a)

Arguments

Derived Types

type, private :: csr_mapping_data

Components

type, private :: csr_data_area_type

Components

type, public :: csr_type

Components

type, public :: csr_p_type

Components

Functions

private function dbcsr_has_same_block_structure(matrix_a, matrix_b) result(is_equal)

Arguments

Return Value logical

Subroutines

public subroutine csr_create_new(csr_mat, nrows_total, ncols_total, nze_total, nze_local, nrows_local, mp_group, data_type)

Arguments

public subroutine csr_create_template(matrix_b, matrix_a)

Arguments

private subroutine csr_create_nzerow(csr_mat, nzerow)

Arguments

public subroutine csr_destroy(csr_mat)

Arguments

private subroutine csr_create_from_brd(brd_mat, csr_mat, csr_sparsity_brd)

Arguments

private subroutine csr_get_dbcsr_mapping(brd_mat, dbcsr_index, csr_index, csr_nze_local, csr_sparsity_brd)

Arguments

private subroutine convert_csr_to_brd(brd_mat, csr_mat)

Arguments

private subroutine convert_brd_to_csr(brd_mat, csr_mat)

Arguments

public subroutine csr_create_from_dbcsr(dbcsr_mat, csr_mat, dist_format, csr_sparsity, numnodes)

Arguments

private subroutine csr_assert_consistency_with_dbcsr(csr_mat, dbcsr_mat)

Arguments

public subroutine convert_dbcsr_to_csr(dbcsr_mat, csr_mat)

Arguments

public subroutine convert_csr_to_dbcsr(dbcsr_mat, csr_mat)

Arguments

public subroutine dbcsr_to_csr_filter(dbcsr_mat, csr_sparsity, eps)

Arguments

public subroutine csr_write(csr_mat, unit_nr, upper_triangle, threshold, binary)

Arguments

public subroutine csr_print_sparsity(csr_mat, unit_nr)

Arguments

private subroutine dbcsr_create_brd(dbcsr_mat, brd_mat, equal_dist, floor_dist, numnodes)

Arguments