dbcsr_api – DBCSR

This is the start of a dbcsr_api, all publicly needed functions are exported here. The others remain private to the library. Currently, this is the CP2K used set. Ultimately, a reduced subset and well defined api will remain, possibly grouped in to standard and expert api. Currently, this is work in progress.

Uses

Variables

moduleN

Derived Types

dbcsr_type dbcsr_p_type dbcsr_distribution_type dbcsr_iterator_type

Functions

dbcsr_gershgorin_norm dbcsr_frobenius_norm dbcsr_maxabs dbcsr_get_data_type dbcsr_valid_index dbcsr_get_num_blocks dbcsr_get_data_size dbcsr_get_matrix_type dbcsr_get_occupation dbcsr_nblkrows_total dbcsr_nblkcols_total dbcsr_nblkrows_local dbcsr_nblkcols_local dbcsr_nfullrows_total dbcsr_nfullcols_total dbcsr_iterator_blocks_left dbcsr_checksum dbcsr_has_symmetry dbcsr_get_wms_data_d dbcsr_get_data_d dbcsr_get_wms_data_s dbcsr_get_data_s dbcsr_get_wms_data_z dbcsr_get_data_z dbcsr_get_wms_data_c dbcsr_get_data_c

Subroutines

Variables

Type	Visibility	Attributes		Name		Initial
character(len=*),	private,	parameter	::	moduleN	=	'dbcsr_api'

Interfaces

public interface dbcsr_create

private subroutine dbcsr_create_new(matrix, name, dist, matrix_type, row_blk_size, col_blk_size, nze, data_type, reuse, reuse_arrays, mutable_work, replication_type)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
character(len=*),	intent(in)			::	name
type(dbcsr_distribution_type),	intent(in)			::	dist
character(len=1),	intent(in)			::	matrix_type
integer,	intent(inout),		DIMENSION(:), POINTER	::	row_blk_size
integer,	intent(inout),		DIMENSION(:), POINTER	::	col_blk_size
integer,	intent(in),	optional		::	nze
integer,	intent(in),	optional		::	data_type
logical,	intent(in),	optional		::	reuse
logical,	intent(in),	optional		::	reuse_arrays
logical,	intent(in),	optional		::	mutable_work
character(len=1),	intent(in),	optional		::	replication_type

private subroutine dbcsr_create_template(matrix, name, template, dist, matrix_type, row_blk_size, col_blk_size, nze, data_type, reuse_arrays, mutable_work, replication_type)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
character(len=*),	intent(in),	optional		::	name
type(dbcsr_type),	intent(in)			::	template
type(dbcsr_distribution_type),	intent(in),	optional		::	dist
character(len=1),	intent(in),	optional		::	matrix_type
integer,	intent(inout),	optional,	DIMENSION(:), POINTER	::	row_blk_size
integer,	intent(inout),	optional,	DIMENSION(:), POINTER	::	col_blk_size
integer,	intent(in),	optional		::	nze
integer,	intent(in),	optional		::	data_type
logical,	intent(in),	optional		::	reuse_arrays
logical,	intent(in),	optional		::	mutable_work
character(len=1),	intent(in),	optional		::	replication_type

public interface dbcsr_trace

private subroutine dbcsr_trace_d(matrix_a, trace)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix_a
real(kind=real_8),	intent(out)			::	trace

private subroutine dbcsr_trace_s(matrix_a, trace)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix_a
real(kind=real_4),	intent(out)			::	trace

private subroutine dbcsr_trace_z(matrix_a, trace)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix_a
complex(kind=real_8),	intent(out)			::	trace

private subroutine dbcsr_trace_c(matrix_a, trace)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix_a
complex(kind=real_4),	intent(out)			::	trace

public interface dbcsr_dot

private subroutine dbcsr_dot_d(matrix_a, matrix_b, result)

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(in)	::	matrix_a
type(dbcsr_type),	intent(in)	::	matrix_b
real(kind=real_8),	intent(inout)	::	result

private subroutine dbcsr_dot_s(matrix_a, matrix_b, result)

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(in)	::	matrix_a
type(dbcsr_type),	intent(in)	::	matrix_b
real(kind=real_4),	intent(inout)	::	result

private subroutine dbcsr_dot_z(matrix_a, matrix_b, result)

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(in)	::	matrix_a
type(dbcsr_type),	intent(in)	::	matrix_b
complex(kind=real_8),	intent(inout)	::	result

private subroutine dbcsr_dot_c(matrix_a, matrix_b, result)

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(in)	::	matrix_a
type(dbcsr_type),	intent(in)	::	matrix_b
complex(kind=real_4),	intent(inout)	::	result

public interface dbcsr_set

private subroutine dbcsr_set_d(matrix, alpha)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
real(kind=real_8),	intent(in)			::	alpha

private subroutine dbcsr_set_s(matrix, alpha)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
real(kind=real_4),	intent(in)			::	alpha

private subroutine dbcsr_set_c(matrix, alpha)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
complex(kind=real_4),	intent(in)			::	alpha

private subroutine dbcsr_set_z(matrix, alpha)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
complex(kind=real_8),	intent(in)			::	alpha

public interface dbcsr_add

private subroutine dbcsr_add_d(matrix_a, matrix_b, alpha_scalar, beta_scalar)

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(inout)	::	matrix_a
type(dbcsr_type),	intent(in)	::	matrix_b
real(kind=real_8),	intent(in)	::	alpha_scalar
real(kind=real_8),	intent(in)	::	beta_scalar

private subroutine dbcsr_add_s(matrix_a, matrix_b, alpha_scalar, beta_scalar)

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(inout)	::	matrix_a
type(dbcsr_type),	intent(in)	::	matrix_b
real(kind=real_4),	intent(in)	::	alpha_scalar
real(kind=real_4),	intent(in)	::	beta_scalar

private subroutine dbcsr_add_c(matrix_a, matrix_b, alpha_scalar, beta_scalar)

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(inout)	::	matrix_a
type(dbcsr_type),	intent(in)	::	matrix_b
complex(kind=real_4),	intent(in)	::	alpha_scalar
complex(kind=real_4),	intent(in)	::	beta_scalar

private subroutine dbcsr_add_z(matrix_a, matrix_b, alpha_scalar, beta_scalar)

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(inout)	::	matrix_a
type(dbcsr_type),	intent(in)	::	matrix_b
complex(kind=real_8),	intent(in)	::	alpha_scalar
complex(kind=real_8),	intent(in)	::	beta_scalar

public interface dbcsr_add_on_diag

private subroutine dbcsr_add_on_diag_d(matrix, alpha_scalar)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
real(kind=real_8),	intent(in)			::	alpha_scalar

private subroutine dbcsr_add_on_diag_s(matrix, alpha_scalar)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
real(kind=real_4),	intent(in)			::	alpha_scalar

private subroutine dbcsr_add_on_diag_c(matrix, alpha_scalar)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
complex(kind=real_4),	intent(in)			::	alpha_scalar

private subroutine dbcsr_add_on_diag_z(matrix, alpha_scalar)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
complex(kind=real_8),	intent(in)			::	alpha_scalar

public interface dbcsr_get_diag

private subroutine dbcsr_get_diag_d(matrix, diag)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix
real(kind=real_8),	intent(out),		DIMENSION(:)	::	diag

private subroutine dbcsr_get_diag_s(matrix, diag)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix
real(kind=real_4),	intent(out),		DIMENSION(:)	::	diag

private subroutine dbcsr_get_diag_c(matrix, diag)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix
complex(kind=real_4),	intent(out),		DIMENSION(:)	::	diag

private subroutine dbcsr_get_diag_z(matrix, diag)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix
complex(kind=real_8),	intent(out),		DIMENSION(:)	::	diag

public interface dbcsr_set_diag

private subroutine dbcsr_set_diag_d(matrix, diag)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
real(kind=real_8),	intent(in),		DIMENSION(:)	::	diag

private subroutine dbcsr_set_diag_s(matrix, diag)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
real(kind=real_4),	intent(in),		DIMENSION(:)	::	diag

private subroutine dbcsr_set_diag_c(matrix, diag)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
complex(kind=real_4),	intent(in),		DIMENSION(:)	::	diag

private subroutine dbcsr_set_diag_z(matrix, diag)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
complex(kind=real_8),	intent(in),		DIMENSION(:)	::	diag

public interface dbcsr_scale

private subroutine dbcsr_scale_d(matrix_a, alpha_scalar, last_column)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(inout)		::	matrix_a
real(kind=real_8),	intent(in)		::	alpha_scalar
integer,	intent(in),	optional	::	last_column

private subroutine dbcsr_scale_s(matrix_a, alpha_scalar, last_column)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(inout)		::	matrix_a
real(kind=real_4),	intent(in)		::	alpha_scalar
integer,	intent(in),	optional	::	last_column

private subroutine dbcsr_scale_c(matrix_a, alpha_scalar, last_column)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(inout)		::	matrix_a
complex(kind=real_4),	intent(in)		::	alpha_scalar
integer,	intent(in),	optional	::	last_column

private subroutine dbcsr_scale_z(matrix_a, alpha_scalar, last_column)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(inout)		::	matrix_a
complex(kind=real_8),	intent(in)		::	alpha_scalar
integer,	intent(in),	optional	::	last_column

public interface dbcsr_scale_by_vector

private subroutine dbcsr_scale_by_vector_d(matrix_a, alpha, side)

Arguments

Type	Intent	Attributes		Name
type(dbcsr_type),	intent(inout)		::	matrix_a
real(kind=real_8),	intent(in),	DIMENSION(:), TARGET	::	alpha
character(len=*),	intent(in)		::	side

private subroutine dbcsr_scale_by_vector_s(matrix_a, alpha, side)

Arguments

Type	Intent	Attributes		Name
type(dbcsr_type),	intent(inout)		::	matrix_a
real(kind=real_4),	intent(in),	DIMENSION(:), TARGET	::	alpha
character(len=*),	intent(in)		::	side

private subroutine dbcsr_scale_by_vector_c(matrix_a, alpha, side)

Arguments

Type	Intent	Attributes		Name
type(dbcsr_type),	intent(inout)		::	matrix_a
complex(kind=real_4),	intent(in),	DIMENSION(:), TARGET	::	alpha
character(len=*),	intent(in)		::	side

private subroutine dbcsr_scale_by_vector_z(matrix_a, alpha, side)

Arguments

Type	Intent	Attributes		Name
type(dbcsr_type),	intent(inout)		::	matrix_a
complex(kind=real_8),	intent(in),	DIMENSION(:), TARGET	::	alpha
character(len=*),	intent(in)		::	side

public interface dbcsr_multiply

private subroutine dbcsr_multiply_d(transa, transb, alpha, matrix_a, matrix_b, beta, matrix_c, first_row, last_row, first_column, last_column, first_k, last_k, retain_sparsity, filter_eps, flop)

Arguments

Type	Intent	Optional		Name
character(len=1),	intent(in)		::	transa
character(len=1),	intent(in)		::	transb
real(kind=real_8),	intent(in)		::	alpha
type(dbcsr_type),	intent(in)		::	matrix_a
type(dbcsr_type),	intent(in)		::	matrix_b
real(kind=real_8),	intent(in)		::	beta
type(dbcsr_type),	intent(inout)		::	matrix_c
integer,	intent(in),	optional	::	first_row
integer,	intent(in),	optional	::	last_row
integer,	intent(in),	optional	::	first_column
integer,	intent(in),	optional	::	last_column
integer,	intent(in),	optional	::	first_k
integer,	intent(in),	optional	::	last_k
logical,	intent(in),	optional	::	retain_sparsity
real(kind=real_8),	intent(in),	optional	::	filter_eps
integer(kind=int_8),	intent(out),	optional	::	flop

private subroutine dbcsr_multiply_s(transa, transb, alpha, matrix_a, matrix_b, beta, matrix_c, first_row, last_row, first_column, last_column, first_k, last_k, retain_sparsity, filter_eps, flop)

Arguments

Type	Intent	Optional		Name
character(len=1),	intent(in)		::	transa
character(len=1),	intent(in)		::	transb
real(kind=real_4),	intent(in)		::	alpha
type(dbcsr_type),	intent(in)		::	matrix_a
type(dbcsr_type),	intent(in)		::	matrix_b
real(kind=real_4),	intent(in)		::	beta
type(dbcsr_type),	intent(inout)		::	matrix_c
integer,	intent(in),	optional	::	first_row
integer,	intent(in),	optional	::	last_row
integer,	intent(in),	optional	::	first_column
integer,	intent(in),	optional	::	last_column
integer,	intent(in),	optional	::	first_k
integer,	intent(in),	optional	::	last_k
logical,	intent(in),	optional	::	retain_sparsity
real(kind=real_8),	intent(in),	optional	::	filter_eps
integer(kind=int_8),	intent(out),	optional	::	flop

private subroutine dbcsr_multiply_c(transa, transb, alpha, matrix_a, matrix_b, beta, matrix_c, first_row, last_row, first_column, last_column, first_k, last_k, retain_sparsity, filter_eps, flop)

Arguments

Type	Intent	Optional		Name
character(len=1),	intent(in)		::	transa
character(len=1),	intent(in)		::	transb
complex(kind=real_4),	intent(in)		::	alpha
type(dbcsr_type),	intent(in)		::	matrix_a
type(dbcsr_type),	intent(in)		::	matrix_b
complex(kind=real_4),	intent(in)		::	beta
type(dbcsr_type),	intent(inout)		::	matrix_c
integer,	intent(in),	optional	::	first_row
integer,	intent(in),	optional	::	last_row
integer,	intent(in),	optional	::	first_column
integer,	intent(in),	optional	::	last_column
integer,	intent(in),	optional	::	first_k
integer,	intent(in),	optional	::	last_k
logical,	intent(in),	optional	::	retain_sparsity
real(kind=real_8),	intent(in),	optional	::	filter_eps
integer(kind=int_8),	intent(out),	optional	::	flop

private subroutine dbcsr_multiply_z(transa, transb, alpha, matrix_a, matrix_b, beta, matrix_c, first_row, last_row, first_column, last_column, first_k, last_k, retain_sparsity, filter_eps, flop)

Arguments

Type	Intent	Optional		Name
character(len=1),	intent(in)		::	transa
character(len=1),	intent(in)		::	transb
complex(kind=real_8),	intent(in)		::	alpha
type(dbcsr_type),	intent(in)		::	matrix_a
type(dbcsr_type),	intent(in)		::	matrix_b
complex(kind=real_8),	intent(in)		::	beta
type(dbcsr_type),	intent(inout)		::	matrix_c
integer,	intent(in),	optional	::	first_row
integer,	intent(in),	optional	::	last_row
integer,	intent(in),	optional	::	first_column
integer,	intent(in),	optional	::	last_column
integer,	intent(in),	optional	::	first_k
integer,	intent(in),	optional	::	last_k
logical,	intent(in),	optional	::	retain_sparsity
real(kind=real_8),	intent(in),	optional	::	filter_eps
integer(kind=int_8),	intent(out),	optional	::	flop

public interface dbcsr_get_block_p

private subroutine dbcsr_get_block_p_d(matrix, row, col, block, tr, found, row_size, col_size)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
real(kind=real_8),			DIMENSION(:), POINTER	::	block
logical,	intent(out)			::	tr
logical,	intent(out)			::	found
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size

private subroutine dbcsr_get_block_p_s(matrix, row, col, block, tr, found, row_size, col_size)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
real(kind=real_4),			DIMENSION(:), POINTER	::	block
logical,	intent(out)			::	tr
logical,	intent(out)			::	found
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size

private subroutine dbcsr_get_block_p_z(matrix, row, col, block, tr, found, row_size, col_size)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
complex(kind=real_8),			DIMENSION(:), POINTER	::	block
logical,	intent(out)			::	tr
logical,	intent(out)			::	found
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size

private subroutine dbcsr_get_block_p_c(matrix, row, col, block, tr, found, row_size, col_size)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
complex(kind=real_4),			DIMENSION(:), POINTER	::	block
logical,	intent(out)			::	tr
logical,	intent(out)			::	found
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size

private subroutine dbcsr_get_2d_block_p_d(matrix, row, col, block, tr, found, row_size, col_size)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
real(kind=real_8),			DIMENSION(:, :), POINTER	::	block
logical,	intent(out)			::	tr
logical,	intent(out)			::	found
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size

private subroutine dbcsr_get_2d_block_p_s(matrix, row, col, block, tr, found, row_size, col_size)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
real(kind=real_4),			DIMENSION(:, :), POINTER	::	block
logical,	intent(out)			::	tr
logical,	intent(out)			::	found
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size

private subroutine dbcsr_get_2d_block_p_z(matrix, row, col, block, tr, found, row_size, col_size)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
complex(kind=real_8),			DIMENSION(:, :), POINTER	::	block
logical,	intent(out)			::	tr
logical,	intent(out)			::	found
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size

private subroutine dbcsr_get_2d_block_p_c(matrix, row, col, block, tr, found, row_size, col_size)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
complex(kind=real_4),			DIMENSION(:, :), POINTER	::	block
logical,	intent(out)			::	tr
logical,	intent(out)			::	found
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size

private subroutine dbcsr_get_block_notrans_p_d(matrix, row, col, block, found, row_size, col_size)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
real(kind=real_8),			DIMENSION(:), POINTER	::	block
logical,	intent(out)			::	found
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size

private subroutine dbcsr_get_block_notrans_p_s(matrix, row, col, block, found, row_size, col_size)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
real(kind=real_4),			DIMENSION(:), POINTER	::	block
logical,	intent(out)			::	found
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size

private subroutine dbcsr_get_block_notrans_p_z(matrix, row, col, block, found, row_size, col_size)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
complex(kind=real_8),			DIMENSION(:), POINTER	::	block
logical,	intent(out)			::	found
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size

private subroutine dbcsr_get_block_notrans_p_c(matrix, row, col, block, found, row_size, col_size)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
complex(kind=real_4),			DIMENSION(:), POINTER	::	block
logical,	intent(out)			::	found
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size

private subroutine dbcsr_get_2d_block_notrans_p_d(matrix, row, col, block, found, row_size, col_size)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
real(kind=real_8),			DIMENSION(:, :), POINTER	::	block
logical,	intent(out)			::	found
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size

private subroutine dbcsr_get_2d_block_notrans_p_s(matrix, row, col, block, found, row_size, col_size)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
real(kind=real_4),			DIMENSION(:, :), POINTER	::	block
logical,	intent(out)			::	found
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size

private subroutine dbcsr_get_2d_block_notrans_p_z(matrix, row, col, block, found, row_size, col_size)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
complex(kind=real_8),			DIMENSION(:, :), POINTER	::	block
logical,	intent(out)			::	found
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size

private subroutine dbcsr_get_2d_block_notrans_p_c(matrix, row, col, block, found, row_size, col_size)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
complex(kind=real_4),			DIMENSION(:, :), POINTER	::	block
logical,	intent(out)			::	found
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size

public interface dbcsr_put_block

private subroutine dbcsr_put_block_d(matrix, row, col, block, summation, scale)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
real(kind=real_8),	intent(in),		DIMENSION(:)	::	block
logical,	intent(in),	optional		::	summation
real(kind=real_8),	intent(in),	optional		::	scale

private subroutine dbcsr_put_block_s(matrix, row, col, block, summation, scale)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
real(kind=real_4),	intent(in),		DIMENSION(:)	::	block
logical,	intent(in),	optional		::	summation
real(kind=real_4),	intent(in),	optional		::	scale

private subroutine dbcsr_put_block_z(matrix, row, col, block, summation, scale)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
complex(kind=real_8),	intent(in),		DIMENSION(:)	::	block
logical,	intent(in),	optional		::	summation
complex(kind=real_8),	intent(in),	optional		::	scale

private subroutine dbcsr_put_block_c(matrix, row, col, block, summation, scale)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
complex(kind=real_4),	intent(in),		DIMENSION(:)	::	block
logical,	intent(in),	optional		::	summation
complex(kind=real_4),	intent(in),	optional		::	scale

private subroutine dbcsr_put_block2d_d(matrix, row, col, block, summation, scale)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
real(kind=real_8),	intent(in),		DIMENSION(:, :)	::	block
logical,	intent(in),	optional		::	summation
real(kind=real_8),	intent(in),	optional		::	scale

private subroutine dbcsr_put_block2d_s(matrix, row, col, block, summation, scale)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
real(kind=real_4),	intent(in),		DIMENSION(:, :)	::	block
logical,	intent(in),	optional		::	summation
real(kind=real_4),	intent(in),	optional		::	scale

private subroutine dbcsr_put_block2d_z(matrix, row, col, block, summation, scale)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
complex(kind=real_8),	intent(in),		DIMENSION(:, :)	::	block
logical,	intent(in),	optional		::	summation
complex(kind=real_8),	intent(in),	optional		::	scale

private subroutine dbcsr_put_block2d_c(matrix, row, col, block, summation, scale)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
complex(kind=real_4),	intent(in),		DIMENSION(:, :)	::	block
logical,	intent(in),	optional		::	summation
complex(kind=real_4),	intent(in),	optional		::	scale

public interface dbcsr_iterator_next_block

private subroutine dbcsr_iterator_next_block_index(iterator, row, column, blk, blk_p)

Gets the index information of the next block, no data.

Arguments

Type	Intent	Optional		Name
type(dbcsr_iterator_type),	intent(inout)		::	iterator	the iterator
integer,	intent(out)		::	row	row of the data block column of the data block block number
integer,	intent(out)		::	column	row of the data block column of the data block block number
integer,	intent(out)		::	blk	row of the data block column of the data block block number
integer,	intent(out),	optional	::	blk_p	index into block data array

private subroutine dbcsr_iterator_next_2d_block_d(iterator, row, column, block, transposed, block_number, row_size, col_size, row_offset, col_offset)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_iterator_type),	intent(inout)			::	iterator
integer,	intent(out)			::	row
integer,	intent(out)			::	column
real(kind=real_8),			DIMENSION(:, :), POINTER	::	block
logical,	intent(out)			::	transposed
integer,	intent(out),	optional		::	block_number
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size
integer,	intent(out),	optional		::	row_offset
integer,	intent(out),	optional		::	col_offset

private subroutine dbcsr_iterator_next_2d_block_s(iterator, row, column, block, transposed, block_number, row_size, col_size, row_offset, col_offset)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_iterator_type),	intent(inout)			::	iterator
integer,	intent(out)			::	row
integer,	intent(out)			::	column
real(kind=real_4),			DIMENSION(:, :), POINTER	::	block
logical,	intent(out)			::	transposed
integer,	intent(out),	optional		::	block_number
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size
integer,	intent(out),	optional		::	row_offset
integer,	intent(out),	optional		::	col_offset

private subroutine dbcsr_iterator_next_2d_block_c(iterator, row, column, block, transposed, block_number, row_size, col_size, row_offset, col_offset)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_iterator_type),	intent(inout)			::	iterator
integer,	intent(out)			::	row
integer,	intent(out)			::	column
complex(kind=real_4),			DIMENSION(:, :), POINTER	::	block
logical,	intent(out)			::	transposed
integer,	intent(out),	optional		::	block_number
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size
integer,	intent(out),	optional		::	row_offset
integer,	intent(out),	optional		::	col_offset

private subroutine dbcsr_iterator_next_2d_block_z(iterator, row, column, block, transposed, block_number, row_size, col_size, row_offset, col_offset)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_iterator_type),	intent(inout)			::	iterator
integer,	intent(out)			::	row
integer,	intent(out)			::	column
complex(kind=real_8),			DIMENSION(:, :), POINTER	::	block
logical,	intent(out)			::	transposed
integer,	intent(out),	optional		::	block_number
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size
integer,	intent(out),	optional		::	row_offset
integer,	intent(out),	optional		::	col_offset

private subroutine dbcsr_iterator_next_1d_block_d(iterator, row, column, block, transposed, block_number, row_size, col_size, row_offset, col_offset)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_iterator_type),	intent(inout)			::	iterator
integer,	intent(out)			::	row
integer,	intent(out)			::	column
real(kind=real_8),			DIMENSION(:), POINTER	::	block
logical,	intent(out)			::	transposed
integer,	intent(out),	optional		::	block_number
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size
integer,	intent(out),	optional		::	row_offset
integer,	intent(out),	optional		::	col_offset

private subroutine dbcsr_iterator_next_1d_block_s(iterator, row, column, block, transposed, block_number, row_size, col_size, row_offset, col_offset)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_iterator_type),	intent(inout)			::	iterator
integer,	intent(out)			::	row
integer,	intent(out)			::	column
real(kind=real_4),			DIMENSION(:), POINTER	::	block
logical,	intent(out)			::	transposed
integer,	intent(out),	optional		::	block_number
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size
integer,	intent(out),	optional		::	row_offset
integer,	intent(out),	optional		::	col_offset

private subroutine dbcsr_iterator_next_1d_block_c(iterator, row, column, block, transposed, block_number, row_size, col_size, row_offset, col_offset)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_iterator_type),	intent(inout)			::	iterator
integer,	intent(out)			::	row
integer,	intent(out)			::	column
complex(kind=real_4),			DIMENSION(:), POINTER	::	block
logical,	intent(out)			::	transposed
integer,	intent(out),	optional		::	block_number
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size
integer,	intent(out),	optional		::	row_offset
integer,	intent(out),	optional		::	col_offset

private subroutine dbcsr_iterator_next_1d_block_z(iterator, row, column, block, transposed, block_number, row_size, col_size, row_offset, col_offset)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_iterator_type),	intent(inout)			::	iterator
integer,	intent(out)			::	row
integer,	intent(out)			::	column
complex(kind=real_8),			DIMENSION(:), POINTER	::	block
logical,	intent(out)			::	transposed
integer,	intent(out),	optional		::	block_number
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size
integer,	intent(out),	optional		::	row_offset
integer,	intent(out),	optional		::	col_offset

private subroutine dbcsr_iterator_next_2d_block_notrans_d(iterator, row, column, block, block_number, row_size, col_size, row_offset, col_offset)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_iterator_type),	intent(inout)			::	iterator
integer,	intent(out)			::	row
integer,	intent(out)			::	column
real(kind=real_8),			DIMENSION(:, :), POINTER	::	block
integer,	intent(out),	optional		::	block_number
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size
integer,	intent(out),	optional		::	row_offset
integer,	intent(out),	optional		::	col_offset

private subroutine dbcsr_iterator_next_2d_block_notrans_s(iterator, row, column, block, block_number, row_size, col_size, row_offset, col_offset)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_iterator_type),	intent(inout)			::	iterator
integer,	intent(out)			::	row
integer,	intent(out)			::	column
real(kind=real_4),			DIMENSION(:, :), POINTER	::	block
integer,	intent(out),	optional		::	block_number
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size
integer,	intent(out),	optional		::	row_offset
integer,	intent(out),	optional		::	col_offset

private subroutine dbcsr_iterator_next_2d_block_notrans_c(iterator, row, column, block, block_number, row_size, col_size, row_offset, col_offset)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_iterator_type),	intent(inout)			::	iterator
integer,	intent(out)			::	row
integer,	intent(out)			::	column
complex(kind=real_4),			DIMENSION(:, :), POINTER	::	block
integer,	intent(out),	optional		::	block_number
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size
integer,	intent(out),	optional		::	row_offset
integer,	intent(out),	optional		::	col_offset

private subroutine dbcsr_iterator_next_2d_block_notrans_z(iterator, row, column, block, block_number, row_size, col_size, row_offset, col_offset)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_iterator_type),	intent(inout)			::	iterator
integer,	intent(out)			::	row
integer,	intent(out)			::	column
complex(kind=real_8),			DIMENSION(:, :), POINTER	::	block
integer,	intent(out),	optional		::	block_number
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size
integer,	intent(out),	optional		::	row_offset
integer,	intent(out),	optional		::	col_offset

private subroutine dbcsr_iterator_next_1d_block_notrans_d(iterator, row, column, block, block_number, row_size, col_size, row_offset, col_offset)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_iterator_type),	intent(inout)			::	iterator
integer,	intent(out)			::	row
integer,	intent(out)			::	column
real(kind=real_8),			DIMENSION(:), POINTER	::	block
integer,	intent(out),	optional		::	block_number
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size
integer,	intent(out),	optional		::	row_offset
integer,	intent(out),	optional		::	col_offset

private subroutine dbcsr_iterator_next_1d_block_notrans_s(iterator, row, column, block, block_number, row_size, col_size, row_offset, col_offset)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_iterator_type),	intent(inout)			::	iterator
integer,	intent(out)			::	row
integer,	intent(out)			::	column
real(kind=real_4),			DIMENSION(:), POINTER	::	block
integer,	intent(out),	optional		::	block_number
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size
integer,	intent(out),	optional		::	row_offset
integer,	intent(out),	optional		::	col_offset

private subroutine dbcsr_iterator_next_1d_block_notrans_c(iterator, row, column, block, block_number, row_size, col_size, row_offset, col_offset)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_iterator_type),	intent(inout)			::	iterator
integer,	intent(out)			::	row
integer,	intent(out)			::	column
complex(kind=real_4),			DIMENSION(:), POINTER	::	block
integer,	intent(out),	optional		::	block_number
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size
integer,	intent(out),	optional		::	row_offset
integer,	intent(out),	optional		::	col_offset

private subroutine dbcsr_iterator_next_1d_block_notrans_z(iterator, row, column, block, block_number, row_size, col_size, row_offset, col_offset)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_iterator_type),	intent(inout)			::	iterator
integer,	intent(out)			::	row
integer,	intent(out)			::	column
complex(kind=real_8),			DIMENSION(:), POINTER	::	block
integer,	intent(out),	optional		::	block_number
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size
integer,	intent(out),	optional		::	row_offset
integer,	intent(out),	optional		::	col_offset

public interface dbcsr_reserve_block2d

private subroutine dbcsr_reserve_block2d_d(matrix, row, col, block, transposed, existed)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
real(kind=real_8),			DIMENSION(:, :), POINTER	::	block
logical,	intent(in),	optional		::	transposed
logical,	intent(out),	optional		::	existed

private subroutine dbcsr_reserve_block2d_s(matrix, row, col, block, transposed, existed)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
real(kind=real_4),			DIMENSION(:, :), POINTER	::	block
logical,	intent(in),	optional		::	transposed
logical,	intent(out),	optional		::	existed

private subroutine dbcsr_reserve_block2d_c(matrix, row, col, block, transposed, existed)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
complex(kind=real_4),			DIMENSION(:, :), POINTER	::	block
logical,	intent(in),	optional		::	transposed
logical,	intent(out),	optional		::	existed

private subroutine dbcsr_reserve_block2d_z(matrix, row, col, block, transposed, existed)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
complex(kind=real_8),			DIMENSION(:, :), POINTER	::	block
logical,	intent(in),	optional		::	transposed
logical,	intent(out),	optional		::	existed

public interface dbcsr_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
integer,	intent(in)		::	mp_group	local number of non-zero elements local number of rows
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

public interface dbcsr_get_wms_data_p

private function dbcsr_get_wms_data_s(matrix, index_matrix, select_data_type, lb, ub) result(DATA)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(in)		::	matrix
integer,	intent(in)		::	index_matrix
real(kind=real_4),	intent(in)		::	select_data_type
integer,	intent(in),	optional	::	lb
integer,	intent(in),	optional	::	ub

Return Value real(kind=real_4), DIMENSION(:), POINTER

private function dbcsr_get_wms_data_c(matrix, index_matrix, select_data_type, lb, ub) result(DATA)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(in)		::	matrix
integer,	intent(in)		::	index_matrix
complex(kind=real_4),	intent(in)		::	select_data_type
integer,	intent(in),	optional	::	lb
integer,	intent(in),	optional	::	ub

Return Value complex(kind=real_4), DIMENSION(:), POINTER

private function dbcsr_get_wms_data_d(matrix, index_matrix, select_data_type, lb, ub) result(DATA)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(in)		::	matrix
integer,	intent(in)		::	index_matrix
real(kind=real_8),	intent(in)		::	select_data_type
integer,	intent(in),	optional	::	lb
integer,	intent(in),	optional	::	ub

Return Value real(kind=real_8), DIMENSION(:), POINTER

private function dbcsr_get_wms_data_z(matrix, index_matrix, select_data_type, lb, ub) result(DATA)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(in)		::	matrix
integer,	intent(in)		::	index_matrix
complex(kind=real_8),	intent(in)		::	select_data_type
integer,	intent(in),	optional	::	lb
integer,	intent(in),	optional	::	ub

Return Value complex(kind=real_8), DIMENSION(:), POINTER

public interface dbcsr_get_data_p

private function dbcsr_get_data_s(matrix, select_data_type, lb, ub) result(DATA)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(in)		::	matrix
real(kind=real_4),	intent(in)		::	select_data_type
integer,	intent(in),	optional	::	lb
integer,	intent(in),	optional	::	ub

Return Value real(kind=real_4), DIMENSION(:), POINTER

private function dbcsr_get_data_c(matrix, select_data_type, lb, ub) result(DATA)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(in)		::	matrix
complex(kind=real_4),	intent(in)		::	select_data_type
integer,	intent(in),	optional	::	lb
integer,	intent(in),	optional	::	ub

Return Value complex(kind=real_4), DIMENSION(:), POINTER

private function dbcsr_get_data_d(matrix, select_data_type, lb, ub) result(DATA)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(in)		::	matrix
real(kind=real_8),	intent(in)		::	select_data_type
integer,	intent(in),	optional	::	lb
integer,	intent(in),	optional	::	ub

Return Value real(kind=real_8), DIMENSION(:), POINTER

private function dbcsr_get_data_z(matrix, select_data_type, lb, ub) result(DATA)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(in)		::	matrix
complex(kind=real_8),	intent(in)		::	select_data_type
integer,	intent(in),	optional	::	lb
integer,	intent(in),	optional	::	ub

Return Value complex(kind=real_8), DIMENSION(:), POINTER

public interface dbcsr_norm

private subroutine dbcsr_norm_scalar(matrix, which_norm, norm_scalar)

Arguments

Type	Intent	Attributes		Name
type(dbcsr_type),	intent(inout),	TARGET	::	matrix
integer,	intent(in)		::	which_norm
real(kind=dp),	intent(out)		::	norm_scalar

private subroutine dbcsr_norm_r8_vec(matrix, which_norm, norm_vector)

Arguments

Type	Intent	Attributes		Name
type(dbcsr_type),	intent(inout),	TARGET	::	matrix
integer,	intent(in)		::	which_norm
real(kind=dp),	intent(out),	DIMENSION(:)	::	norm_vector

Derived Types

type, public :: dbcsr_type

Components

Type	Visibility	Attributes		Name		Initial
type(dbcsr_type),	private		::	prv

type, public :: dbcsr_p_type

Components

Type	Visibility	Attributes		Name		Initial
type(dbcsr_type),	public,	POINTER	::	matrix	=>	Null()

type, public :: dbcsr_distribution_type

Components

Type	Visibility	Attributes		Name		Initial
type(dbcsr_distribution_obj),	private		::	prv

type, public :: dbcsr_iterator_type

Components

Type	Visibility	Attributes		Name		Initial
type(dbcsr_iterator),	private		::	prv

Functions

public function dbcsr_gershgorin_norm(matrix) result(norm)

Arguments

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

Return Value real(kind=real_8)

public function dbcsr_frobenius_norm(matrix, local) result(norm)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
logical,	intent(in),	optional		::	local

Return Value real(kind=real_8)

public function dbcsr_maxabs(matrix) result(norm)

Arguments

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

Return Value real(kind=real_8)

public pure function dbcsr_get_data_type(matrix) result(data_type)

Arguments

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

Return Value integer

public pure function dbcsr_valid_index(matrix) result(valid_index)

Arguments

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

Return Value logical

public pure function dbcsr_get_num_blocks(matrix) result(num_blocks)

Arguments

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

Return Value integer

public function dbcsr_get_data_size(matrix) result(data_size)

Arguments

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

Return Value integer

public pure function dbcsr_get_matrix_type(matrix) result(matrix_type)

Arguments

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

Return Value character(len=1)

public function dbcsr_get_occupation(matrix) result(occupation)

Arguments

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

Return Value real(kind=real_8)

public function dbcsr_nblkrows_total(matrix) result(nblkrows_total)

Arguments

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

Return Value integer

public function dbcsr_nblkcols_total(matrix) result(nblkcols_total)

Arguments

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

Return Value integer

public function dbcsr_nblkrows_local(matrix) result(nblkrows_local)

Arguments

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

Return Value integer

public function dbcsr_nblkcols_local(matrix) result(nblkcols_local)

Arguments

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

Return Value integer

public function dbcsr_nfullrows_total(matrix) result(nfullrows_total)

Arguments

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

Return Value integer

public function dbcsr_nfullcols_total(matrix) result(nfullcols_total)

Arguments

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

Return Value integer

public pure function dbcsr_iterator_blocks_left(iterator) result(blocks_left)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_iterator_type),	intent(in)			::	iterator

Return Value logical

public function dbcsr_checksum(matrix, local, pos) result(checksum)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(in)		::	matrix
logical,	intent(in),	optional	::	local
logical,	intent(in),	optional	::	pos

Return Value real(kind=dp)

public pure function dbcsr_has_symmetry(matrix) result(has_symmetry)

Arguments

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

Return Value logical

private function dbcsr_get_wms_data_d(matrix, index_matrix, select_data_type, lb, ub) result(DATA)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(in)		::	matrix
integer,	intent(in)		::	index_matrix
real(kind=real_8),	intent(in)		::	select_data_type
integer,	intent(in),	optional	::	lb
integer,	intent(in),	optional	::	ub

Return Value real(kind=real_8), DIMENSION(:), POINTER

private function dbcsr_get_data_d(matrix, select_data_type, lb, ub) result(DATA)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(in)		::	matrix
real(kind=real_8),	intent(in)		::	select_data_type
integer,	intent(in),	optional	::	lb
integer,	intent(in),	optional	::	ub

Return Value real(kind=real_8), DIMENSION(:), POINTER

private function dbcsr_get_wms_data_s(matrix, index_matrix, select_data_type, lb, ub) result(DATA)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(in)		::	matrix
integer,	intent(in)		::	index_matrix
real(kind=real_4),	intent(in)		::	select_data_type
integer,	intent(in),	optional	::	lb
integer,	intent(in),	optional	::	ub

Return Value real(kind=real_4), DIMENSION(:), POINTER

private function dbcsr_get_data_s(matrix, select_data_type, lb, ub) result(DATA)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(in)		::	matrix
real(kind=real_4),	intent(in)		::	select_data_type
integer,	intent(in),	optional	::	lb
integer,	intent(in),	optional	::	ub

Return Value real(kind=real_4), DIMENSION(:), POINTER

private function dbcsr_get_wms_data_z(matrix, index_matrix, select_data_type, lb, ub) result(DATA)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(in)		::	matrix
integer,	intent(in)		::	index_matrix
complex(kind=real_8),	intent(in)		::	select_data_type
integer,	intent(in),	optional	::	lb
integer,	intent(in),	optional	::	ub

Return Value complex(kind=real_8), DIMENSION(:), POINTER

private function dbcsr_get_data_z(matrix, select_data_type, lb, ub) result(DATA)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(in)		::	matrix
complex(kind=real_8),	intent(in)		::	select_data_type
integer,	intent(in),	optional	::	lb
integer,	intent(in),	optional	::	ub

Return Value complex(kind=real_8), DIMENSION(:), POINTER

private function dbcsr_get_wms_data_c(matrix, index_matrix, select_data_type, lb, ub) result(DATA)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(in)		::	matrix
integer,	intent(in)		::	index_matrix
complex(kind=real_4),	intent(in)		::	select_data_type
integer,	intent(in),	optional	::	lb
integer,	intent(in),	optional	::	ub

Return Value complex(kind=real_4), DIMENSION(:), POINTER

private function dbcsr_get_data_c(matrix, select_data_type, lb, ub) result(DATA)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(in)		::	matrix
complex(kind=real_4),	intent(in)		::	select_data_type
integer,	intent(in),	optional	::	lb
integer,	intent(in),	optional	::	ub

Return Value complex(kind=real_4), DIMENSION(:), POINTER

Subroutines

public subroutine dbcsr_mp_grid_setup(dist)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_distribution_type),	intent(inout)			::	dist

public subroutine dbcsr_setname(matrix, newname)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
character(len=*),	intent(in)			::	newname

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

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(in)		::	matrix
type(dbcsr_type),	intent(inout)		::	redist
logical,	intent(in),	optional	::	keep_sparsity
logical,	intent(in),	optional	::	summation

public subroutine dbcsr_reserve_blocks(matrix, rows, cols, blk_pointers)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in),		DIMENSION(:)	::	rows
integer,	intent(in),		DIMENSION(:)	::	cols
integer,	intent(in),	optional,	DIMENSION(:)	::	blk_pointers

public subroutine dbcsr_reserve_all_blocks(matrix)

Arguments

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

public subroutine dbcsr_reserve_diag_blocks(matrix)

Arguments

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

public subroutine dbcsr_add_work_coordinate(matrix, index_matrix, row, col, blk, index)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(inout)		::	matrix
integer,	intent(in)		::	index_matrix
integer,	intent(in)		::	row
integer,	intent(in)		::	col
integer,	intent(in),	optional	::	blk
integer,	intent(out),	optional	::	index

public subroutine dbcsr_set_work_size(matrix, index_matrix, newvalue)

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(inout)	::	matrix
integer,	intent(in)	::	index_matrix
integer,	intent(in)	::	newvalue

public subroutine dbcsr_init_random(matrix, keep_sparsity, mini_seed)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(inout)		::	matrix
logical,		optional	::	keep_sparsity
integer,	intent(in),	optional	::	mini_seed

public subroutine dbcsr_get_stored_coordinates(matrix, row, column, processor)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(in)		::	matrix
integer,	intent(in)		::	row
integer,	intent(in)		::	column
integer,	intent(out),	optional	::	processor

public subroutine dbcsr_iterator_stop(iterator)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_iterator_type),	intent(inout)			::	iterator

public subroutine dbcsr_iterator_start(iterator, matrix, shared, dynamic, dynamic_byrows, contiguous_pointers, read_only)

Arguments

Type	Intent	Optional		Name
type(dbcsr_iterator_type),	intent(out)		::	iterator
type(dbcsr_type),	intent(in)		::	matrix
logical,	intent(in),	optional	::	shared
logical,	intent(in),	optional	::	dynamic
logical,	intent(in),	optional	::	dynamic_byrows
logical,	intent(in),	optional	::	contiguous_pointers
logical,	intent(in),	optional	::	read_only

private subroutine dbcsr_iterator_next_block_index(iterator, row, column, blk, blk_p)

Gets the index information of the next block, no data.

Arguments

Type	Intent	Optional		Name
type(dbcsr_iterator_type),	intent(inout)		::	iterator	the iterator
integer,	intent(out)		::	row	row of the data block column of the data block block number
integer,	intent(out)		::	column	row of the data block column of the data block block number
integer,	intent(out)		::	blk	row of the data block column of the data block block number
integer,	intent(out),	optional	::	blk_p	index into block data array

public subroutine dbcsr_get_info(matrix, nblkrows_total, nblkcols_total, nfullrows_total, nfullcols_total, nblkrows_local, nblkcols_local, nfullrows_local, nfullcols_local, my_prow, my_pcol, local_rows, local_cols, proc_row_dist, proc_col_dist, row_blk_size, col_blk_size, row_blk_offset, col_blk_offset, distribution, name, matrix_type, data_type, group)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix
integer,	intent(out),	optional		::	nblkrows_total
integer,	intent(out),	optional		::	nblkcols_total
integer,	intent(out),	optional		::	nfullrows_total
integer,	intent(out),	optional		::	nfullcols_total
integer,	intent(out),	optional		::	nblkrows_local
integer,	intent(out),	optional		::	nblkcols_local
integer,	intent(out),	optional		::	nfullrows_local
integer,	intent(out),	optional		::	nfullcols_local
integer,	intent(out),	optional		::	my_prow
integer,	intent(out),	optional		::	my_pcol
integer,		optional,	DIMENSION(:), POINTER	::	local_rows
integer,		optional,	DIMENSION(:), POINTER	::	local_cols
integer,		optional,	DIMENSION(:), POINTER	::	proc_row_dist
integer,		optional,	DIMENSION(:), POINTER	::	proc_col_dist
integer,		optional,	DIMENSION(:), POINTER	::	row_blk_size
integer,		optional,	DIMENSION(:), POINTER	::	col_blk_size
integer,		optional,	DIMENSION(:), POINTER	::	row_blk_offset
integer,		optional,	DIMENSION(:), POINTER	::	col_blk_offset
type(dbcsr_distribution_type),	intent(out),	optional		::	distribution
character(len=*),	intent(out),	optional		::	name
character(len=1),	intent(out),	optional		::	matrix_type
integer,	intent(out),	optional		::	data_type
integer,	intent(out),	optional		::	group

public subroutine dbcsr_distribution_get(dist, row_dist, col_dist, nrows, ncols, has_threads, group, mynode, numnodes, nprows, npcols, myprow, mypcol, pgrid, subgroups_defined, prow_group, pcol_group)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_distribution_type),	intent(in)			::	dist
integer,		optional,	DIMENSION(:), POINTER	::	row_dist
integer,		optional,	DIMENSION(:), POINTER	::	col_dist
integer,	intent(out),	optional		::	nrows
integer,	intent(out),	optional		::	ncols
logical,	intent(out),	optional		::	has_threads
integer,	intent(out),	optional		::	group
integer,	intent(out),	optional		::	mynode
integer,	intent(out),	optional		::	numnodes
integer,	intent(out),	optional		::	nprows
integer,	intent(out),	optional		::	npcols
integer,	intent(out),	optional		::	myprow
integer,	intent(out),	optional		::	mypcol
integer,		optional,	DIMENSION(:, :), POINTER	::	pgrid
logical,	intent(out),	optional		::	subgroups_defined
integer,	intent(out),	optional		::	prow_group
integer,	intent(out),	optional		::	pcol_group

public subroutine dbcsr_distribution_hold(dist)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_distribution_type)				::	dist

public subroutine dbcsr_distribution_release(dist)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_distribution_type)				::	dist

private subroutine dbcsr_norm_scalar(matrix, which_norm, norm_scalar)

Arguments

Type	Intent	Attributes		Name
type(dbcsr_type),	intent(inout),	TARGET	::	matrix
integer,	intent(in)		::	which_norm
real(kind=dp),	intent(out)		::	norm_scalar

private subroutine dbcsr_norm_r8_vec(matrix, which_norm, norm_vector)

Arguments

Type	Intent	Attributes		Name
type(dbcsr_type),	intent(inout),	TARGET	::	matrix
integer,	intent(in)		::	which_norm
real(kind=dp),	intent(out),	DIMENSION(:)	::	norm_vector

public subroutine dbcsr_replicate_all(matrix)

Arguments

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

public subroutine dbcsr_distribute(matrix, fast)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
logical,	intent(in),	optional		::	fast

public subroutine dbcsr_release_p(matrix)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),			POINTER	::	matrix

public subroutine dbcsr_release(matrix)

Arguments

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

public subroutine dbcsr_init_p(matrix)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),			POINTER	::	matrix

public subroutine dbcsr_print(matrix, nodata, matlab_format, variable_name, unit_nr)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(in)		::	matrix
logical,	intent(in),	optional	::	nodata
logical,	intent(in),	optional	::	matlab_format
character(len=*),	intent(in),	optional	::	variable_name
integer,		optional	::	unit_nr

public subroutine dbcsr_print_block_sum(matrix, unit_nr)

Prints the sum of the elements in each block

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix
integer,		optional		::	unit_nr

public subroutine dbcsr_sum_replicated(matrix)

Arguments

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

public subroutine dbcsr_triu(matrix)

Arguments

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

public subroutine dbcsr_verify_matrix(matrix, verbosity, local)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(in)		::	matrix
integer,	intent(in),	optional	::	verbosity
logical,	intent(in),	optional	::	local

public subroutine dbcsr_distribution_new(dist, template, group, pgrid, row_dist, col_dist, reuse_arrays)

Creates new distribution from blockr distributions

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_distribution_type),	intent(out)			::	dist	distribution
type(dbcsr_distribution_type),	intent(in),	optional		::	template
integer,	intent(in),	optional		::	group
integer,		optional,	DIMENSION(:, :), POINTER	::	pgrid
integer,	intent(inout),		DIMENSION(:), POINTER	::	row_dist
integer,	intent(inout),		DIMENSION(:), POINTER	::	col_dist
logical,	intent(in),	optional		::	reuse_arrays

public subroutine dbcsr_print_statistics(print_timers, callgraph_filename)

Print statistics

Arguments

Type	Intent	Optional	Attributes		Name
logical,	intent(in),	optional		::	print_timers
character(len=*),	intent(in),	optional		::	callgraph_filename

public subroutine dbcsr_finalize(matrix, reshuffle)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
logical,	intent(in),	optional		::	reshuffle

public subroutine dbcsr_work_create(matrix, nblks_guess, sizedata_guess, n, work_mutable)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	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

private subroutine dbcsr_create_new(matrix, name, dist, matrix_type, row_blk_size, col_blk_size, nze, data_type, reuse, reuse_arrays, mutable_work, replication_type)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
character(len=*),	intent(in)			::	name
type(dbcsr_distribution_type),	intent(in)			::	dist
character(len=1),	intent(in)			::	matrix_type
integer,	intent(inout),		DIMENSION(:), POINTER	::	row_blk_size
integer,	intent(inout),		DIMENSION(:), POINTER	::	col_blk_size
integer,	intent(in),	optional		::	nze
integer,	intent(in),	optional		::	data_type
logical,	intent(in),	optional		::	reuse
logical,	intent(in),	optional		::	reuse_arrays
logical,	intent(in),	optional		::	mutable_work
character(len=1),	intent(in),	optional		::	replication_type

private subroutine dbcsr_create_template(matrix, name, template, dist, matrix_type, row_blk_size, col_blk_size, nze, data_type, reuse_arrays, mutable_work, replication_type)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
character(len=*),	intent(in),	optional		::	name
type(dbcsr_type),	intent(in)			::	template
type(dbcsr_distribution_type),	intent(in),	optional		::	dist
character(len=1),	intent(in),	optional		::	matrix_type
integer,	intent(inout),	optional,	DIMENSION(:), POINTER	::	row_blk_size
integer,	intent(inout),	optional,	DIMENSION(:), POINTER	::	col_blk_size
integer,	intent(in),	optional		::	nze
integer,	intent(in),	optional		::	data_type
logical,	intent(in),	optional		::	reuse_arrays
logical,	intent(in),	optional		::	mutable_work
character(len=1),	intent(in),	optional		::	replication_type

public subroutine dbcsr_filter(matrix, eps, method, use_absolute, filter_diag)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(inout)		::	matrix
real(kind=dp),	intent(in)		::	eps
integer,	intent(in),	optional	::	method
logical,	intent(in),	optional	::	use_absolute
logical,	intent(in),	optional	::	filter_diag

public subroutine dbcsr_get_block_diag(matrix, diag)

Arguments

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

public subroutine dbcsr_binary_write(matrix, filepath)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
character(len=*),	intent(in)			::	filepath

public subroutine dbcsr_binary_read(filepath, distribution, groupid, matrix_new)

Arguments

Type	Intent	Optional		Name
character(len=*),	intent(in)		::	filepath
type(dbcsr_distribution_type),	intent(in)		::	distribution
integer,	intent(in),	optional	::	groupid
type(dbcsr_type),	intent(inout)		::	matrix_new

public subroutine dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, shallow_data, keep_imaginary, matrix_type)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(inout)		::	matrix_b
type(dbcsr_type),	intent(in)		::	matrix_a
character(len=*),	intent(in),	optional	::	name
logical,	intent(in),	optional	::	keep_sparsity
logical,	intent(in),	optional	::	shallow_data
logical,	intent(in),	optional	::	keep_imaginary
character(len=1),	intent(in),	optional	::	matrix_type

public subroutine dbcsr_copy_into_existing(matrix_b, matrix_a)

Arguments

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

public subroutine dbcsr_desymmetrize(matrix_a, matrix_b)

Arguments

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

public subroutine dbcsr_transposed(transposed, normal, shallow_data_copy, transpose_data, transpose_distribution, use_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_type),	intent(in),	optional	::	use_distribution

public subroutine dbcsr_function_of_elements(matrix_a, func, a0, a1, a2)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(inout)		::	matrix_a
integer,	intent(in)		::	func
real(kind=dp),	intent(in),	optional	::	a0
real(kind=dp),	intent(in),	optional	::	a1
real(kind=dp),	intent(in),	optional	::	a2

public subroutine dbcsr_hadamard_product(matrix_a, matrix_b, matrix_c, b_assume_value)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(in)		::	matrix_a
type(dbcsr_type),	intent(in)		::	matrix_b
type(dbcsr_type),	intent(inout)		::	matrix_c
real(kind=dp),	intent(in),	optional	::	b_assume_value

public subroutine dbcsr_deallocate_matrix(matrix)

Deallocates a DBCSR matrix for compatibility with CP2K

Arguments

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

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

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(in)		::	dbcsr_mat
type(csr_type),	intent(out)		::	csr_mat
integer			::	dist_format
type(dbcsr_type),	intent(in),	optional	::	csr_sparsity
integer,	intent(in),	optional	::	numnodes

public subroutine dbcsr_convert_csr_to_dbcsr(dbcsr_mat, csr_mat)

Arguments

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

public subroutine dbcsr_convert_dbcsr_to_csr(dbcsr_mat, csr_mat)

Arguments

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

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 dbcsr_clear(dbcsr_mat)

Clear a matrix

Arguments

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

public subroutine dbcsr_add_block_node(matrix, block_row, block_col, block)

Emulation of sparse_matrix_types/add_block_node mapped to add_real_matrix_block.... should not be used any longer It adds a block to the dbcsr matrix and returns a rank-2 pointer to the block. Currently it only and always uses the mutable data.

Arguments

Type	Intent	Attributes		Name
type(dbcsr_type),	intent(inout)		::	matrix	DBCSR matrix
integer,	intent(in)		::	block_row	the row the column
integer,	intent(in)		::	block_col	the row the column
real(kind=dp),		DIMENSION(:, :), POINTER	::	block	the block to put

private subroutine dbcsr_reserve_block2d_d(matrix, row, col, block, transposed, existed)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
real(kind=real_8),			DIMENSION(:, :), POINTER	::	block
logical,	intent(in),	optional		::	transposed
logical,	intent(out),	optional		::	existed

private subroutine dbcsr_iterator_next_2d_block_d(iterator, row, column, block, transposed, block_number, row_size, col_size, row_offset, col_offset)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_iterator_type),	intent(inout)			::	iterator
integer,	intent(out)			::	row
integer,	intent(out)			::	column
real(kind=real_8),			DIMENSION(:, :), POINTER	::	block
logical,	intent(out)			::	transposed
integer,	intent(out),	optional		::	block_number
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size
integer,	intent(out),	optional		::	row_offset
integer,	intent(out),	optional		::	col_offset

private subroutine dbcsr_iterator_next_2d_block_notrans_d(iterator, row, column, block, block_number, row_size, col_size, row_offset, col_offset)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_iterator_type),	intent(inout)			::	iterator
integer,	intent(out)			::	row
integer,	intent(out)			::	column
real(kind=real_8),			DIMENSION(:, :), POINTER	::	block
integer,	intent(out),	optional		::	block_number
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size
integer,	intent(out),	optional		::	row_offset
integer,	intent(out),	optional		::	col_offset

private subroutine dbcsr_iterator_next_1d_block_d(iterator, row, column, block, transposed, block_number, row_size, col_size, row_offset, col_offset)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_iterator_type),	intent(inout)			::	iterator
integer,	intent(out)			::	row
integer,	intent(out)			::	column
real(kind=real_8),			DIMENSION(:), POINTER	::	block
logical,	intent(out)			::	transposed
integer,	intent(out),	optional		::	block_number
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size
integer,	intent(out),	optional		::	row_offset
integer,	intent(out),	optional		::	col_offset

private subroutine dbcsr_iterator_next_1d_block_notrans_d(iterator, row, column, block, block_number, row_size, col_size, row_offset, col_offset)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_iterator_type),	intent(inout)			::	iterator
integer,	intent(out)			::	row
integer,	intent(out)			::	column
real(kind=real_8),			DIMENSION(:), POINTER	::	block
integer,	intent(out),	optional		::	block_number
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size
integer,	intent(out),	optional		::	row_offset
integer,	intent(out),	optional		::	col_offset

private subroutine dbcsr_put_block2d_d(matrix, row, col, block, summation, scale)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
real(kind=real_8),	intent(in),		DIMENSION(:, :)	::	block
logical,	intent(in),	optional		::	summation
real(kind=real_8),	intent(in),	optional		::	scale

private subroutine dbcsr_put_block_d(matrix, row, col, block, summation, scale)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
real(kind=real_8),	intent(in),		DIMENSION(:)	::	block
logical,	intent(in),	optional		::	summation
real(kind=real_8),	intent(in),	optional		::	scale

private subroutine dbcsr_get_2d_block_p_d(matrix, row, col, block, tr, found, row_size, col_size)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
real(kind=real_8),			DIMENSION(:, :), POINTER	::	block
logical,	intent(out)			::	tr
logical,	intent(out)			::	found
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size

private subroutine dbcsr_get_2d_block_notrans_p_d(matrix, row, col, block, found, row_size, col_size)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
real(kind=real_8),			DIMENSION(:, :), POINTER	::	block
logical,	intent(out)			::	found
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size

private subroutine dbcsr_get_block_p_d(matrix, row, col, block, tr, found, row_size, col_size)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
real(kind=real_8),			DIMENSION(:), POINTER	::	block
logical,	intent(out)			::	tr
logical,	intent(out)			::	found
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size

private subroutine dbcsr_get_block_notrans_p_d(matrix, row, col, block, found, row_size, col_size)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
real(kind=real_8),			DIMENSION(:), POINTER	::	block
logical,	intent(out)			::	found
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size

private subroutine dbcsr_trace_d(matrix_a, trace)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix_a
real(kind=real_8),	intent(out)			::	trace

private subroutine dbcsr_dot_d(matrix_a, matrix_b, result)

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(in)	::	matrix_a
type(dbcsr_type),	intent(in)	::	matrix_b
real(kind=real_8),	intent(inout)	::	result

private subroutine dbcsr_multiply_d(transa, transb, alpha, matrix_a, matrix_b, beta, matrix_c, first_row, last_row, first_column, last_column, first_k, last_k, retain_sparsity, filter_eps, flop)

Arguments

Type	Intent	Optional		Name
character(len=1),	intent(in)		::	transa
character(len=1),	intent(in)		::	transb
real(kind=real_8),	intent(in)		::	alpha
type(dbcsr_type),	intent(in)		::	matrix_a
type(dbcsr_type),	intent(in)		::	matrix_b
real(kind=real_8),	intent(in)		::	beta
type(dbcsr_type),	intent(inout)		::	matrix_c
integer,	intent(in),	optional	::	first_row
integer,	intent(in),	optional	::	last_row
integer,	intent(in),	optional	::	first_column
integer,	intent(in),	optional	::	last_column
integer,	intent(in),	optional	::	first_k
integer,	intent(in),	optional	::	last_k
logical,	intent(in),	optional	::	retain_sparsity
real(kind=real_8),	intent(in),	optional	::	filter_eps
integer(kind=int_8),	intent(out),	optional	::	flop

private subroutine dbcsr_scale_by_vector_d(matrix_a, alpha, side)

Arguments

Type	Intent	Attributes		Name
type(dbcsr_type),	intent(inout)		::	matrix_a
real(kind=real_8),	intent(in),	DIMENSION(:), TARGET	::	alpha
character(len=*),	intent(in)		::	side

private subroutine dbcsr_scale_d(matrix_a, alpha_scalar, last_column)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(inout)		::	matrix_a
real(kind=real_8),	intent(in)		::	alpha_scalar
integer,	intent(in),	optional	::	last_column

private subroutine dbcsr_set_d(matrix, alpha)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
real(kind=real_8),	intent(in)			::	alpha

private subroutine dbcsr_add_d(matrix_a, matrix_b, alpha_scalar, beta_scalar)

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(inout)	::	matrix_a
type(dbcsr_type),	intent(in)	::	matrix_b
real(kind=real_8),	intent(in)	::	alpha_scalar
real(kind=real_8),	intent(in)	::	beta_scalar

private subroutine dbcsr_add_on_diag_d(matrix, alpha_scalar)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
real(kind=real_8),	intent(in)			::	alpha_scalar

private subroutine dbcsr_set_diag_d(matrix, diag)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
real(kind=real_8),	intent(in),		DIMENSION(:)	::	diag

private subroutine dbcsr_get_diag_d(matrix, diag)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix
real(kind=real_8),	intent(out),		DIMENSION(:)	::	diag

private subroutine dbcsr_reserve_block2d_s(matrix, row, col, block, transposed, existed)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
real(kind=real_4),			DIMENSION(:, :), POINTER	::	block
logical,	intent(in),	optional		::	transposed
logical,	intent(out),	optional		::	existed

private subroutine dbcsr_iterator_next_2d_block_s(iterator, row, column, block, transposed, block_number, row_size, col_size, row_offset, col_offset)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_iterator_type),	intent(inout)			::	iterator
integer,	intent(out)			::	row
integer,	intent(out)			::	column
real(kind=real_4),			DIMENSION(:, :), POINTER	::	block
logical,	intent(out)			::	transposed
integer,	intent(out),	optional		::	block_number
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size
integer,	intent(out),	optional		::	row_offset
integer,	intent(out),	optional		::	col_offset

private subroutine dbcsr_iterator_next_2d_block_notrans_s(iterator, row, column, block, block_number, row_size, col_size, row_offset, col_offset)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_iterator_type),	intent(inout)			::	iterator
integer,	intent(out)			::	row
integer,	intent(out)			::	column
real(kind=real_4),			DIMENSION(:, :), POINTER	::	block
integer,	intent(out),	optional		::	block_number
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size
integer,	intent(out),	optional		::	row_offset
integer,	intent(out),	optional		::	col_offset

private subroutine dbcsr_iterator_next_1d_block_s(iterator, row, column, block, transposed, block_number, row_size, col_size, row_offset, col_offset)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_iterator_type),	intent(inout)			::	iterator
integer,	intent(out)			::	row
integer,	intent(out)			::	column
real(kind=real_4),			DIMENSION(:), POINTER	::	block
logical,	intent(out)			::	transposed
integer,	intent(out),	optional		::	block_number
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size
integer,	intent(out),	optional		::	row_offset
integer,	intent(out),	optional		::	col_offset

private subroutine dbcsr_iterator_next_1d_block_notrans_s(iterator, row, column, block, block_number, row_size, col_size, row_offset, col_offset)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_iterator_type),	intent(inout)			::	iterator
integer,	intent(out)			::	row
integer,	intent(out)			::	column
real(kind=real_4),			DIMENSION(:), POINTER	::	block
integer,	intent(out),	optional		::	block_number
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size
integer,	intent(out),	optional		::	row_offset
integer,	intent(out),	optional		::	col_offset

private subroutine dbcsr_put_block2d_s(matrix, row, col, block, summation, scale)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
real(kind=real_4),	intent(in),		DIMENSION(:, :)	::	block
logical,	intent(in),	optional		::	summation
real(kind=real_4),	intent(in),	optional		::	scale

private subroutine dbcsr_put_block_s(matrix, row, col, block, summation, scale)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
real(kind=real_4),	intent(in),		DIMENSION(:)	::	block
logical,	intent(in),	optional		::	summation
real(kind=real_4),	intent(in),	optional		::	scale

private subroutine dbcsr_get_2d_block_p_s(matrix, row, col, block, tr, found, row_size, col_size)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
real(kind=real_4),			DIMENSION(:, :), POINTER	::	block
logical,	intent(out)			::	tr
logical,	intent(out)			::	found
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size

private subroutine dbcsr_get_2d_block_notrans_p_s(matrix, row, col, block, found, row_size, col_size)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
real(kind=real_4),			DIMENSION(:, :), POINTER	::	block
logical,	intent(out)			::	found
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size

private subroutine dbcsr_get_block_p_s(matrix, row, col, block, tr, found, row_size, col_size)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
real(kind=real_4),			DIMENSION(:), POINTER	::	block
logical,	intent(out)			::	tr
logical,	intent(out)			::	found
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size

private subroutine dbcsr_get_block_notrans_p_s(matrix, row, col, block, found, row_size, col_size)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
real(kind=real_4),			DIMENSION(:), POINTER	::	block
logical,	intent(out)			::	found
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size

private subroutine dbcsr_trace_s(matrix_a, trace)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix_a
real(kind=real_4),	intent(out)			::	trace

private subroutine dbcsr_dot_s(matrix_a, matrix_b, result)

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(in)	::	matrix_a
type(dbcsr_type),	intent(in)	::	matrix_b
real(kind=real_4),	intent(inout)	::	result

private subroutine dbcsr_multiply_s(transa, transb, alpha, matrix_a, matrix_b, beta, matrix_c, first_row, last_row, first_column, last_column, first_k, last_k, retain_sparsity, filter_eps, flop)

Arguments

Type	Intent	Optional		Name
character(len=1),	intent(in)		::	transa
character(len=1),	intent(in)		::	transb
real(kind=real_4),	intent(in)		::	alpha
type(dbcsr_type),	intent(in)		::	matrix_a
type(dbcsr_type),	intent(in)		::	matrix_b
real(kind=real_4),	intent(in)		::	beta
type(dbcsr_type),	intent(inout)		::	matrix_c
integer,	intent(in),	optional	::	first_row
integer,	intent(in),	optional	::	last_row
integer,	intent(in),	optional	::	first_column
integer,	intent(in),	optional	::	last_column
integer,	intent(in),	optional	::	first_k
integer,	intent(in),	optional	::	last_k
logical,	intent(in),	optional	::	retain_sparsity
real(kind=real_8),	intent(in),	optional	::	filter_eps
integer(kind=int_8),	intent(out),	optional	::	flop

private subroutine dbcsr_scale_by_vector_s(matrix_a, alpha, side)

Arguments

Type	Intent	Attributes		Name
type(dbcsr_type),	intent(inout)		::	matrix_a
real(kind=real_4),	intent(in),	DIMENSION(:), TARGET	::	alpha
character(len=*),	intent(in)		::	side

private subroutine dbcsr_scale_s(matrix_a, alpha_scalar, last_column)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(inout)		::	matrix_a
real(kind=real_4),	intent(in)		::	alpha_scalar
integer,	intent(in),	optional	::	last_column

private subroutine dbcsr_set_s(matrix, alpha)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
real(kind=real_4),	intent(in)			::	alpha

private subroutine dbcsr_add_s(matrix_a, matrix_b, alpha_scalar, beta_scalar)

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(inout)	::	matrix_a
type(dbcsr_type),	intent(in)	::	matrix_b
real(kind=real_4),	intent(in)	::	alpha_scalar
real(kind=real_4),	intent(in)	::	beta_scalar

private subroutine dbcsr_add_on_diag_s(matrix, alpha_scalar)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
real(kind=real_4),	intent(in)			::	alpha_scalar

private subroutine dbcsr_set_diag_s(matrix, diag)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
real(kind=real_4),	intent(in),		DIMENSION(:)	::	diag

private subroutine dbcsr_get_diag_s(matrix, diag)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix
real(kind=real_4),	intent(out),		DIMENSION(:)	::	diag

private subroutine dbcsr_reserve_block2d_z(matrix, row, col, block, transposed, existed)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
complex(kind=real_8),			DIMENSION(:, :), POINTER	::	block
logical,	intent(in),	optional		::	transposed
logical,	intent(out),	optional		::	existed

private subroutine dbcsr_iterator_next_2d_block_z(iterator, row, column, block, transposed, block_number, row_size, col_size, row_offset, col_offset)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_iterator_type),	intent(inout)			::	iterator
integer,	intent(out)			::	row
integer,	intent(out)			::	column
complex(kind=real_8),			DIMENSION(:, :), POINTER	::	block
logical,	intent(out)			::	transposed
integer,	intent(out),	optional		::	block_number
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size
integer,	intent(out),	optional		::	row_offset
integer,	intent(out),	optional		::	col_offset

private subroutine dbcsr_iterator_next_2d_block_notrans_z(iterator, row, column, block, block_number, row_size, col_size, row_offset, col_offset)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_iterator_type),	intent(inout)			::	iterator
integer,	intent(out)			::	row
integer,	intent(out)			::	column
complex(kind=real_8),			DIMENSION(:, :), POINTER	::	block
integer,	intent(out),	optional		::	block_number
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size
integer,	intent(out),	optional		::	row_offset
integer,	intent(out),	optional		::	col_offset

private subroutine dbcsr_iterator_next_1d_block_z(iterator, row, column, block, transposed, block_number, row_size, col_size, row_offset, col_offset)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_iterator_type),	intent(inout)			::	iterator
integer,	intent(out)			::	row
integer,	intent(out)			::	column
complex(kind=real_8),			DIMENSION(:), POINTER	::	block
logical,	intent(out)			::	transposed
integer,	intent(out),	optional		::	block_number
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size
integer,	intent(out),	optional		::	row_offset
integer,	intent(out),	optional		::	col_offset

private subroutine dbcsr_iterator_next_1d_block_notrans_z(iterator, row, column, block, block_number, row_size, col_size, row_offset, col_offset)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_iterator_type),	intent(inout)			::	iterator
integer,	intent(out)			::	row
integer,	intent(out)			::	column
complex(kind=real_8),			DIMENSION(:), POINTER	::	block
integer,	intent(out),	optional		::	block_number
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size
integer,	intent(out),	optional		::	row_offset
integer,	intent(out),	optional		::	col_offset

private subroutine dbcsr_put_block2d_z(matrix, row, col, block, summation, scale)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
complex(kind=real_8),	intent(in),		DIMENSION(:, :)	::	block
logical,	intent(in),	optional		::	summation
complex(kind=real_8),	intent(in),	optional		::	scale

private subroutine dbcsr_put_block_z(matrix, row, col, block, summation, scale)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
complex(kind=real_8),	intent(in),		DIMENSION(:)	::	block
logical,	intent(in),	optional		::	summation
complex(kind=real_8),	intent(in),	optional		::	scale

private subroutine dbcsr_get_2d_block_p_z(matrix, row, col, block, tr, found, row_size, col_size)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
complex(kind=real_8),			DIMENSION(:, :), POINTER	::	block
logical,	intent(out)			::	tr
logical,	intent(out)			::	found
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size

private subroutine dbcsr_get_2d_block_notrans_p_z(matrix, row, col, block, found, row_size, col_size)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
complex(kind=real_8),			DIMENSION(:, :), POINTER	::	block
logical,	intent(out)			::	found
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size

private subroutine dbcsr_get_block_p_z(matrix, row, col, block, tr, found, row_size, col_size)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
complex(kind=real_8),			DIMENSION(:), POINTER	::	block
logical,	intent(out)			::	tr
logical,	intent(out)			::	found
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size

private subroutine dbcsr_get_block_notrans_p_z(matrix, row, col, block, found, row_size, col_size)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
complex(kind=real_8),			DIMENSION(:), POINTER	::	block
logical,	intent(out)			::	found
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size

private subroutine dbcsr_trace_z(matrix_a, trace)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix_a
complex(kind=real_8),	intent(out)			::	trace

private subroutine dbcsr_dot_z(matrix_a, matrix_b, result)

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(in)	::	matrix_a
type(dbcsr_type),	intent(in)	::	matrix_b
complex(kind=real_8),	intent(inout)	::	result

private subroutine dbcsr_multiply_z(transa, transb, alpha, matrix_a, matrix_b, beta, matrix_c, first_row, last_row, first_column, last_column, first_k, last_k, retain_sparsity, filter_eps, flop)

Arguments

Type	Intent	Optional		Name
character(len=1),	intent(in)		::	transa
character(len=1),	intent(in)		::	transb
complex(kind=real_8),	intent(in)		::	alpha
type(dbcsr_type),	intent(in)		::	matrix_a
type(dbcsr_type),	intent(in)		::	matrix_b
complex(kind=real_8),	intent(in)		::	beta
type(dbcsr_type),	intent(inout)		::	matrix_c
integer,	intent(in),	optional	::	first_row
integer,	intent(in),	optional	::	last_row
integer,	intent(in),	optional	::	first_column
integer,	intent(in),	optional	::	last_column
integer,	intent(in),	optional	::	first_k
integer,	intent(in),	optional	::	last_k
logical,	intent(in),	optional	::	retain_sparsity
real(kind=real_8),	intent(in),	optional	::	filter_eps
integer(kind=int_8),	intent(out),	optional	::	flop

private subroutine dbcsr_scale_by_vector_z(matrix_a, alpha, side)

Arguments

Type	Intent	Attributes		Name
type(dbcsr_type),	intent(inout)		::	matrix_a
complex(kind=real_8),	intent(in),	DIMENSION(:), TARGET	::	alpha
character(len=*),	intent(in)		::	side

private subroutine dbcsr_scale_z(matrix_a, alpha_scalar, last_column)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(inout)		::	matrix_a
complex(kind=real_8),	intent(in)		::	alpha_scalar
integer,	intent(in),	optional	::	last_column

private subroutine dbcsr_set_z(matrix, alpha)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
complex(kind=real_8),	intent(in)			::	alpha

private subroutine dbcsr_add_z(matrix_a, matrix_b, alpha_scalar, beta_scalar)

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(inout)	::	matrix_a
type(dbcsr_type),	intent(in)	::	matrix_b
complex(kind=real_8),	intent(in)	::	alpha_scalar
complex(kind=real_8),	intent(in)	::	beta_scalar

private subroutine dbcsr_add_on_diag_z(matrix, alpha_scalar)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
complex(kind=real_8),	intent(in)			::	alpha_scalar

private subroutine dbcsr_set_diag_z(matrix, diag)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
complex(kind=real_8),	intent(in),		DIMENSION(:)	::	diag

private subroutine dbcsr_get_diag_z(matrix, diag)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix
complex(kind=real_8),	intent(out),		DIMENSION(:)	::	diag

private subroutine dbcsr_reserve_block2d_c(matrix, row, col, block, transposed, existed)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
complex(kind=real_4),			DIMENSION(:, :), POINTER	::	block
logical,	intent(in),	optional		::	transposed
logical,	intent(out),	optional		::	existed

private subroutine dbcsr_iterator_next_2d_block_c(iterator, row, column, block, transposed, block_number, row_size, col_size, row_offset, col_offset)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_iterator_type),	intent(inout)			::	iterator
integer,	intent(out)			::	row
integer,	intent(out)			::	column
complex(kind=real_4),			DIMENSION(:, :), POINTER	::	block
logical,	intent(out)			::	transposed
integer,	intent(out),	optional		::	block_number
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size
integer,	intent(out),	optional		::	row_offset
integer,	intent(out),	optional		::	col_offset

private subroutine dbcsr_iterator_next_2d_block_notrans_c(iterator, row, column, block, block_number, row_size, col_size, row_offset, col_offset)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_iterator_type),	intent(inout)			::	iterator
integer,	intent(out)			::	row
integer,	intent(out)			::	column
complex(kind=real_4),			DIMENSION(:, :), POINTER	::	block
integer,	intent(out),	optional		::	block_number
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size
integer,	intent(out),	optional		::	row_offset
integer,	intent(out),	optional		::	col_offset

private subroutine dbcsr_iterator_next_1d_block_c(iterator, row, column, block, transposed, block_number, row_size, col_size, row_offset, col_offset)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_iterator_type),	intent(inout)			::	iterator
integer,	intent(out)			::	row
integer,	intent(out)			::	column
complex(kind=real_4),			DIMENSION(:), POINTER	::	block
logical,	intent(out)			::	transposed
integer,	intent(out),	optional		::	block_number
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size
integer,	intent(out),	optional		::	row_offset
integer,	intent(out),	optional		::	col_offset

private subroutine dbcsr_iterator_next_1d_block_notrans_c(iterator, row, column, block, block_number, row_size, col_size, row_offset, col_offset)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_iterator_type),	intent(inout)			::	iterator
integer,	intent(out)			::	row
integer,	intent(out)			::	column
complex(kind=real_4),			DIMENSION(:), POINTER	::	block
integer,	intent(out),	optional		::	block_number
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size
integer,	intent(out),	optional		::	row_offset
integer,	intent(out),	optional		::	col_offset

private subroutine dbcsr_put_block2d_c(matrix, row, col, block, summation, scale)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
complex(kind=real_4),	intent(in),		DIMENSION(:, :)	::	block
logical,	intent(in),	optional		::	summation
complex(kind=real_4),	intent(in),	optional		::	scale

private subroutine dbcsr_put_block_c(matrix, row, col, block, summation, scale)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
complex(kind=real_4),	intent(in),		DIMENSION(:)	::	block
logical,	intent(in),	optional		::	summation
complex(kind=real_4),	intent(in),	optional		::	scale

private subroutine dbcsr_get_2d_block_p_c(matrix, row, col, block, tr, found, row_size, col_size)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
complex(kind=real_4),			DIMENSION(:, :), POINTER	::	block
logical,	intent(out)			::	tr
logical,	intent(out)			::	found
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size

private subroutine dbcsr_get_2d_block_notrans_p_c(matrix, row, col, block, found, row_size, col_size)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
complex(kind=real_4),			DIMENSION(:, :), POINTER	::	block
logical,	intent(out)			::	found
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size

private subroutine dbcsr_get_block_p_c(matrix, row, col, block, tr, found, row_size, col_size)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
complex(kind=real_4),			DIMENSION(:), POINTER	::	block
logical,	intent(out)			::	tr
logical,	intent(out)			::	found
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size

private subroutine dbcsr_get_block_notrans_p_c(matrix, row, col, block, found, row_size, col_size)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix
integer,	intent(in)			::	row
integer,	intent(in)			::	col
complex(kind=real_4),			DIMENSION(:), POINTER	::	block
logical,	intent(out)			::	found
integer,	intent(out),	optional		::	row_size
integer,	intent(out),	optional		::	col_size

private subroutine dbcsr_trace_c(matrix_a, trace)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix_a
complex(kind=real_4),	intent(out)			::	trace

private subroutine dbcsr_dot_c(matrix_a, matrix_b, result)

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(in)	::	matrix_a
type(dbcsr_type),	intent(in)	::	matrix_b
complex(kind=real_4),	intent(inout)	::	result

private subroutine dbcsr_multiply_c(transa, transb, alpha, matrix_a, matrix_b, beta, matrix_c, first_row, last_row, first_column, last_column, first_k, last_k, retain_sparsity, filter_eps, flop)

Arguments

Type	Intent	Optional		Name
character(len=1),	intent(in)		::	transa
character(len=1),	intent(in)		::	transb
complex(kind=real_4),	intent(in)		::	alpha
type(dbcsr_type),	intent(in)		::	matrix_a
type(dbcsr_type),	intent(in)		::	matrix_b
complex(kind=real_4),	intent(in)		::	beta
type(dbcsr_type),	intent(inout)		::	matrix_c
integer,	intent(in),	optional	::	first_row
integer,	intent(in),	optional	::	last_row
integer,	intent(in),	optional	::	first_column
integer,	intent(in),	optional	::	last_column
integer,	intent(in),	optional	::	first_k
integer,	intent(in),	optional	::	last_k
logical,	intent(in),	optional	::	retain_sparsity
real(kind=real_8),	intent(in),	optional	::	filter_eps
integer(kind=int_8),	intent(out),	optional	::	flop

private subroutine dbcsr_scale_by_vector_c(matrix_a, alpha, side)

Arguments

Type	Intent	Attributes		Name
type(dbcsr_type),	intent(inout)		::	matrix_a
complex(kind=real_4),	intent(in),	DIMENSION(:), TARGET	::	alpha
character(len=*),	intent(in)		::	side

private subroutine dbcsr_scale_c(matrix_a, alpha_scalar, last_column)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(inout)		::	matrix_a
complex(kind=real_4),	intent(in)		::	alpha_scalar
integer,	intent(in),	optional	::	last_column

private subroutine dbcsr_set_c(matrix, alpha)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
complex(kind=real_4),	intent(in)			::	alpha

private subroutine dbcsr_add_c(matrix_a, matrix_b, alpha_scalar, beta_scalar)

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(inout)	::	matrix_a
type(dbcsr_type),	intent(in)	::	matrix_b
complex(kind=real_4),	intent(in)	::	alpha_scalar
complex(kind=real_4),	intent(in)	::	beta_scalar

private subroutine dbcsr_add_on_diag_c(matrix, alpha_scalar)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
complex(kind=real_4),	intent(in)			::	alpha_scalar

private subroutine dbcsr_set_diag_c(matrix, diag)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix
complex(kind=real_4),	intent(in),		DIMENSION(:)	::	diag

private subroutine dbcsr_get_diag_c(matrix, diag)

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix
complex(kind=real_4),	intent(out),		DIMENSION(:)	::	diag

dbcsr_api Module

Contents

Uses

Contents

Variables

Interfaces

public interface dbcsr_create

private subroutine dbcsr_create_new(matrix, name, dist, matrix_type, row_blk_size, col_blk_size, nze, data_type, reuse, reuse_arrays, mutable_work, replication_type)

Arguments

private subroutine dbcsr_create_template(matrix, name, template, dist, matrix_type, row_blk_size, col_blk_size, nze, data_type, reuse_arrays, mutable_work, replication_type)

Arguments

public interface dbcsr_trace

private subroutine dbcsr_trace_d(matrix_a, trace)

Arguments

private subroutine dbcsr_trace_s(matrix_a, trace)

Arguments

private subroutine dbcsr_trace_z(matrix_a, trace)

Arguments

private subroutine dbcsr_trace_c(matrix_a, trace)

Arguments

public interface dbcsr_dot

private subroutine dbcsr_dot_d(matrix_a, matrix_b, result)

Arguments

private subroutine dbcsr_dot_s(matrix_a, matrix_b, result)

Arguments

private subroutine dbcsr_dot_z(matrix_a, matrix_b, result)

Arguments

private subroutine dbcsr_dot_c(matrix_a, matrix_b, result)

Arguments

public interface dbcsr_set

private subroutine dbcsr_set_d(matrix, alpha)

Arguments

private subroutine dbcsr_set_s(matrix, alpha)

Arguments

private subroutine dbcsr_set_c(matrix, alpha)

Arguments

private subroutine dbcsr_set_z(matrix, alpha)

Arguments

public interface dbcsr_add

private subroutine dbcsr_add_d(matrix_a, matrix_b, alpha_scalar, beta_scalar)

Arguments

private subroutine dbcsr_add_s(matrix_a, matrix_b, alpha_scalar, beta_scalar)

Arguments

private subroutine dbcsr_add_c(matrix_a, matrix_b, alpha_scalar, beta_scalar)

Arguments

private subroutine dbcsr_add_z(matrix_a, matrix_b, alpha_scalar, beta_scalar)

Arguments

public interface dbcsr_add_on_diag

private subroutine dbcsr_add_on_diag_d(matrix, alpha_scalar)

Arguments

private subroutine dbcsr_add_on_diag_s(matrix, alpha_scalar)

Arguments

private subroutine dbcsr_add_on_diag_c(matrix, alpha_scalar)

Arguments

private subroutine dbcsr_add_on_diag_z(matrix, alpha_scalar)

Arguments

public interface dbcsr_get_diag

private subroutine dbcsr_get_diag_d(matrix, diag)

Arguments

private subroutine dbcsr_get_diag_s(matrix, diag)

Arguments

private subroutine dbcsr_get_diag_c(matrix, diag)

Arguments

private subroutine dbcsr_get_diag_z(matrix, diag)

Arguments

public interface dbcsr_set_diag

private subroutine dbcsr_set_diag_d(matrix, diag)

Arguments

private subroutine dbcsr_set_diag_s(matrix, diag)

Arguments

private subroutine dbcsr_set_diag_c(matrix, diag)

Arguments

private subroutine dbcsr_set_diag_z(matrix, diag)

Arguments

public interface dbcsr_scale

private subroutine dbcsr_scale_d(matrix_a, alpha_scalar, last_column)

Arguments

private subroutine dbcsr_scale_s(matrix_a, alpha_scalar, last_column)

Arguments

private subroutine dbcsr_scale_c(matrix_a, alpha_scalar, last_column)