dbcsr_operations

Higher-level operations on DBCSR matrices.

Uses

Variables

Type	Visibility	Attributes		Name		Initial
character(len=*),	private,	parameter	::	moduleN	=	'dbcsr_operations'
character(len=1),	private,	parameter	::	xa	=	dbcsr_type_hermitian
character(len=1),	private,	parameter	::	xb	=	dbcsr_type_antihermitian
character(len=1),	private,	parameter	::	xc	=	dbcsr_type_no_symmetry
logical,	private,	parameter	::	debug_mod	=	.FALSE.
logical,	private,	parameter	::	careful_mod	=	.FALSE.
integer,	private,	parameter	::	rpslot_owner	=	1
integer,	private,	parameter	::	rpslot_addblks	=	2
integer,	private,	parameter	::	rpslot_addoffset	=	3
integer,	private,	parameter	::	rpslot_oldblks	=	4
integer,	private,	parameter	::	rpslot_oldoffset	=	5
integer,	private,	parameter	::	rpslot_totaloffset	=	6
integer,	private,	parameter	::	rpnslots	=	6

Interfaces

public interface dbcsr_conform_scalar

private function make_conformant_scalar_d(scalar, matrix) result(encapsulated)

Encapsulates a given scalar value and makes it conform with the type of the matrix.

Arguments

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

Return Value type(dbcsr_scalar_type)

private function make_conformant_scalar_s(scalar, matrix) result(encapsulated)

Encapsulates a given scalar value and makes it conform with the type of the matrix.

Arguments

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

Return Value type(dbcsr_scalar_type)

private function make_conformant_scalar_c(scalar, matrix) result(encapsulated)

Encapsulates a given scalar value and makes it conform with the type of the matrix.

Arguments

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

Return Value type(dbcsr_scalar_type)

private function make_conformant_scalar_z(scalar, matrix) result(encapsulated)

Encapsulates a given scalar value and makes it conform with the type of the matrix.

Arguments

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

Return Value type(dbcsr_scalar_type)

public interface dbcsr_trace

private subroutine dbcsr_trace_s(matrix_a, trace)

traces a DBCSR matrix

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix_a	DBCSR matrix
real(kind=real_4),	intent(inout)			::	trace	the trace of the matrix

private subroutine dbcsr_trace_sd(matrix_a, trace)

Trace of DBCSR matrices

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix_a	DBCSR matrices
real(kind=real_8),	intent(inout)			::	trace	the trace of the product of the matrices

private subroutine dbcsr_trace_c(matrix_a, trace)

traces a DBCSR matrix

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix_a	DBCSR matrix
complex(kind=real_4),	intent(inout)			::	trace	the trace of the matrix

private subroutine dbcsr_trace_z(matrix_a, trace)

traces a DBCSR matrix

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix_a	DBCSR matrix
complex(kind=real_8),	intent(inout)			::	trace	the trace of the matrix

public interface dbcsr_dot

private subroutine dbcsr_dot_s(matrix_a, matrix_b, trace)

Dot product of DBCSR matrices

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(in)	::	matrix_a	DBCSR matrices DBCSR matrices
type(dbcsr_type),	intent(in)	::	matrix_b	DBCSR matrices DBCSR matrices
real(kind=real_4),	intent(inout)	::	trace	the trace of the product of the matrices

private subroutine dbcsr_dot_sd(matrix_a, matrix_b, trace)

Dot product of DBCSR matrices \result the dot product of the matrices

Arguments

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

private subroutine dbcsr_dot_c(matrix_a, matrix_b, trace)

Dot product of DBCSR matrices

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(in)	::	matrix_a	DBCSR matrices DBCSR matrices
type(dbcsr_type),	intent(in)	::	matrix_b	DBCSR matrices DBCSR matrices
complex(kind=real_4),	intent(inout)	::	trace	the trace of the product of the matrices

private subroutine dbcsr_dot_z(matrix_a, matrix_b, trace)

Dot product of DBCSR matrices

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(in)	::	matrix_a	DBCSR matrices DBCSR matrices
type(dbcsr_type),	intent(in)	::	matrix_b	DBCSR matrices DBCSR matrices
complex(kind=real_8),	intent(inout)	::	trace	the trace of the product of the matrices

public interface dbcsr_scale

private subroutine dbcsr_scale_anytype(matrix_a, alpha_scalar, limits)

Scales a DBCSR matrix by alpha

Limits A 4-tuple describing (first_row, last_row, first_column, last_column). Set to 0 to avoid limiting.

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix_a	DBCSR matrix
type(dbcsr_scalar_type),	intent(in)			::	alpha_scalar	a scalar
integer,	intent(in),	optional,	DIMENSION(4)	::	limits	Scale only a subbox

private subroutine dbcsr_scale_s(matrix_a, alpha_scalar, last_column)

Interface for matrix scaling by a scalar

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_d(matrix_a, alpha_scalar, last_column)

Interface for matrix scaling by a scalar

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_c(matrix_a, alpha_scalar, last_column)

Interface for matrix scaling by a scalar

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)

Interface for matrix scaling by a scalar

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_anytype(matrix_a, alpha, side)

Scales a DBCSR matrix by alpha

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(inout)		::	matrix_a	DBCSR matrix
type(dbcsr_data_obj),	intent(in),	optional	::	alpha	the scaling vector
character(len=*),	intent(in)		::	side	apply the scaling from the side

private subroutine dbcsr_scale_by_vector_s(matrix_a, alpha, side)

Interface for matrix scaling by a vector

Arguments

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

private subroutine dbcsr_scale_by_vector_d(matrix_a, alpha, side)

Interface for matrix scaling by a vector

Arguments

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

private subroutine dbcsr_scale_by_vector_c(matrix_a, alpha, side)

Interface for matrix scaling by a vector

Arguments

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

private subroutine dbcsr_scale_by_vector_z(matrix_a, alpha, side)

Interface for matrix scaling by a vector

Arguments

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

public interface dbcsr_set

private subroutine dbcsr_set_s(matrix, alpha)

Interface for dbcsr_set

Arguments

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

private subroutine dbcsr_set_d(matrix, alpha)

Interface for dbcsr_set

Arguments

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

private subroutine dbcsr_set_c(matrix, alpha)

Interface for dbcsr_set

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)

Interface for dbcsr_set

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_anytype(matrix_a, matrix_b, alpha_scalar, beta_scalar, flop)

add and scale matrices A = alphaA + betaB or

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(inout)		::	matrix_a	DBCSR matrix
type(dbcsr_type),	intent(in)		::	matrix_b	DBCSR matrix
type(dbcsr_scalar_type),	intent(in),	optional	::	alpha_scalar
type(dbcsr_scalar_type),	intent(in),	optional	::	beta_scalar
integer(kind=int_8),	intent(inout),	optional	::	flop

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_d(matrix_a, matrix_b, alpha_scalar, beta_scalar)

Interface for dbcsr_add

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_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_s(matrix, alpha)

add a constant to the diagonal of a matrix

Arguments

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

private subroutine dbcsr_add_on_diag_ds(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_on_diag_c(matrix, alpha)

add a constant to the diagonal of a matrix

Arguments

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

private subroutine dbcsr_add_on_diag_z(matrix, alpha)

add a constant to the diagonal of a matrix

Arguments

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

public interface dbcsr_filter

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

filter a dbcsr matrix

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(inout)		::	matrix	the matrix
type(dbcsr_scalar_type),	intent(in)		::	eps	the threshold
integer,	intent(in),	optional	::	method	how the matrix is filtered
logical,	intent(in),	optional	::	use_absolute	NYI
logical,	intent(in),	optional	::	filter_diag	NYI

private subroutine dbcsr_filter_s(matrix, eps, method, use_absolute, filter_diag)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(inout)		::	matrix
real(kind=real_4),	intent(in)		::	eps
integer,	intent(in),	optional	::	method
logical,	intent(in),	optional	::	use_absolute
logical,	intent(in),	optional	::	filter_diag

private subroutine dbcsr_filter_d(matrix, eps, method, use_absolute, filter_diag)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(inout)		::	matrix
real(kind=real_8),	intent(in)		::	eps
integer,	intent(in),	optional	::	method
logical,	intent(in),	optional	::	use_absolute
logical,	intent(in),	optional	::	filter_diag

private subroutine dbcsr_filter_c(matrix, eps, method, use_absolute, filter_diag)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(inout)		::	matrix
complex(kind=real_4),	intent(in)		::	eps
integer,	intent(in),	optional	::	method
logical,	intent(in),	optional	::	use_absolute
logical,	intent(in),	optional	::	filter_diag

private subroutine dbcsr_filter_z(matrix, eps, method, use_absolute, filter_diag)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(inout)		::	matrix
complex(kind=real_8),	intent(in)		::	eps
integer,	intent(in),	optional	::	method
logical,	intent(in),	optional	::	use_absolute
logical,	intent(in),	optional	::	filter_diag

public interface dbcsr_get_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_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_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_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_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_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

Functions

private function make_conformant_scalar_d(scalar, matrix) result(encapsulated)

Encapsulates a given scalar value and makes it conform with the type of the matrix.

Arguments

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

Return Value type(dbcsr_scalar_type)

private function make_conformant_scalar_s(scalar, matrix) result(encapsulated)

Encapsulates a given scalar value and makes it conform with the type of the matrix.

Arguments

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

Return Value type(dbcsr_scalar_type)

private function make_conformant_scalar_z(scalar, matrix) result(encapsulated)

Encapsulates a given scalar value and makes it conform with the type of the matrix.

Arguments

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

Return Value type(dbcsr_scalar_type)

private function make_conformant_scalar_c(scalar, matrix) result(encapsulated)

Encapsulates a given scalar value and makes it conform with the type of the matrix.

Arguments

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

Return Value type(dbcsr_scalar_type)

private function symmetry_consistent(matrix_type, data_type)

checks if matrix symmetry and data_type are consistent \brief note: does not check the symmetry of the data itself

Arguments

Type	Intent	Optional	Attributes		Name
character(len=1),	intent(in)			::	matrix_type
integer,	intent(in)			::	data_type

Return Value logical

private function symmetry_compatible(matrix_type_a, matrix_type_b)

checks if symmetries of two matrices are compatible for copying \brief data from matrix_a(source) to matrix_b(target)

Arguments

Type	Intent	Optional	Attributes		Name
character(len=1),	intent(in)			::	matrix_type_a
character(len=1),	intent(in)			::	matrix_type_b

Return Value logical

private elemental function pos_relation(row1, col1, row2, col2) result(relation)

Determines the relation between two matrix positions.

Arguments

Type	Intent		Name
integer,	intent(in)	::	row1
integer,	intent(in)	::	col1
integer,	intent(in)	::	row2
integer,	intent(in)	::	col2

Return Value integer

Relation between positions 1 and 2. 0: same -1: pos1 < pos2 1: pos1 > pos2

public function dbcsr_gershgorin_norm(matrix) result(norm)

compute a norm of a dbcsr matrix

Arguments

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

Return Value real(kind=real_8)

public function dbcsr_maxabs(matrix) result(norm)

compute a norm of a dbcsr matrix

Arguments

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

Return Value real(kind=real_8)

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

compute a norm of a dbcsr matrix

Arguments

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

Return Value real(kind=real_8)

private function dbcsr_block_in_limits(row, col, block_row_limits, block_column_limits)

check if a block is not in the limits

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	row
integer,	intent(in)			::	col
integer,	intent(in),	optional,	DIMENSION(2)	::	block_row_limits
integer,	intent(in),	optional,	DIMENSION(2)	::	block_column_limits

Return Value logical

public function dbcsr_may_be_dense(matrix, occ_thresh) result(may_be_dense)

Returns whether the matrix could be represented in a dense form

Arguments

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

Return Value logical

use the mutable and not append-only working structures

public function dbcsr_get_occupation(matrix) result(occupation)

Returns the occupation of the matrix

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix	matrix from which to get the occupation

Return Value real(kind=real_8)

Subroutines

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

public subroutine dbcsr_conjg(matrix)

Conjugate a DBCSR matrix

Arguments

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

public subroutine dbcsr_zero(matrix_a)

fill a dbcsr matrix with zeros

Arguments

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

private subroutine dbcsr_scale_anytype(matrix_a, alpha_scalar, limits)

Scales a DBCSR matrix by alpha

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix_a	DBCSR matrix
type(dbcsr_scalar_type),	intent(in)			::	alpha_scalar	a scalar
integer,	intent(in),	optional,	DIMENSION(4)	::	limits	Scale only a subbox

private elemental subroutine frame_block_limit(block_size, block_offset, first_limit, last_limit, frame_size, frame_offset)

Determines the effect of limits on a block

Arguments

Type	Intent		Name
integer,	intent(in)	::	block_size	size of block global offset of block lower limit upper limit
integer,	intent(in)	::	block_offset	size of block global offset of block lower limit upper limit
integer,	intent(in)	::	first_limit	size of block global offset of block lower limit upper limit
integer,	intent(in)	::	last_limit	size of block global offset of block lower limit upper limit
integer,	intent(out)	::	frame_size	size of block region within the limits starting position of the block region that is within the limits
integer,	intent(out)	::	frame_offset	size of block region within the limits starting position of the block region that is within the limits

private subroutine dbcsr_scale_by_vector_anytype(matrix_a, alpha, side)

Scales a DBCSR matrix by alpha

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(inout)		::	matrix_a	DBCSR matrix
type(dbcsr_data_obj),	intent(in),	optional	::	alpha	the scaling vector
character(len=*),	intent(in)		::	side	apply the scaling from the side

private subroutine dbcsr_add_anytype(matrix_a, matrix_b, alpha_scalar, beta_scalar, flop)

add and scale matrices A = alphaA + betaB or

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(inout)		::	matrix_a	DBCSR matrix
type(dbcsr_type),	intent(in)		::	matrix_b	DBCSR matrix
type(dbcsr_scalar_type),	intent(in),	optional	::	alpha_scalar
type(dbcsr_scalar_type),	intent(in),	optional	::	beta_scalar
integer(kind=int_8),	intent(inout),	optional	::	flop

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

Interface for dbcsr_add

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_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_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_ds(matrix, alpha)

Arguments

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

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

Computes various functions (defined by func) of matrix elements

Arguments

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

Hadamard product C = A . B (C needs to be different from A and B)

Arguments

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

public subroutine dbcsr_init_random(matrix, keep_sparsity, mini_seed)

... TODO : unify with other version which is generic in the data_type

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_block_diag(matrix, diag)

get the diagonal of a dbcsr matrix

Arguments

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

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

copy a matrix

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(inout)		::	matrix_b	target DBCSR matrix
type(dbcsr_type),	intent(in)		::	matrix_a	source DBCSR matrix
character(len=*),	intent(in),	optional	::	name	name of the new matrix
logical,	intent(in),	optional	::	keep_sparsity	keep the target matrix sparsity; default is False. shallow data copy when copy from complex to real,& the default is to keep only the real part; if this flag is set, the imaginary part is used
logical,	intent(in),	optional	::	shallow_data	keep the target matrix sparsity; default is False. shallow data copy when copy from complex to real,& the default is to keep only the real part; if this flag is set, the imaginary part is used
logical,	intent(in),	optional	::	keep_imaginary	keep the target matrix sparsity; default is False. shallow data copy when copy from complex to real,& the default is to keep only the real part; if this flag is set, the imaginary part is used
character(len=1),	intent(in),	optional	::	matrix_type	'N' for normal, 'T' for transposed, 'S' for symmetric, and 'A' for antisymmetric

public subroutine dbcsr_copy_into_existing(matrix_b, matrix_a)

copy a matrix, retaining current sparsity

Arguments

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

private subroutine dbcsr_copy_into_existing_sym(matrix_b, matrix_a)

copy a matrix, retaining current sparsity

Arguments

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

private subroutine dbcsr_copy_submatrix(matrix_b, matrix_a, name, block_row_bounds, block_column_bounds, shallow_data)

Copy a submatrix.

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix_b	target DBCSR matrix
type(dbcsr_type),	intent(in)			::	matrix_a	source DBCSR matrix
character(len=*),	intent(in),	optional		::	name	name of the new matrix
integer,	intent(in),	optional,	DIMENSION(2)	::	block_row_bounds	rows to extract (array of size 2 holding the lower and upper inclusive bounds) columns to extract (array of size 2 holding the lower and upper inclusive bounds)
integer,	intent(in),	optional,	DIMENSION(2)	::	block_column_bounds	rows to extract (array of size 2 holding the lower and upper inclusive bounds) columns to extract (array of size 2 holding the lower and upper inclusive bounds)
logical,	intent(in),	optional		::	shallow_data	shallow data copy

public subroutine dbcsr_crop_matrix(matrix_b, matrix_a, full_row_bounds, full_column_bounds, shallow_data)

Crop and copies a matrix.

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix_b	target DBCSR matrix
type(dbcsr_type),	intent(in)			::	matrix_a	source DBCSR matrix
integer,	intent(in),	optional,	DIMENSION(2)	::	full_row_bounds	rows to extract (array of size 2 holding the lower and upper inclusive bounds) columns to extract (array of size 2 holding the lower and upper inclusive bounds)
integer,	intent(in),	optional,	DIMENSION(2)	::	full_column_bounds	rows to extract (array of size 2 holding the lower and upper inclusive bounds) columns to extract (array of size 2 holding the lower and upper inclusive bounds)
logical,	intent(in),	optional		::	shallow_data

public subroutine dbcsr_triu(matrix_a)

triu of a dbcsr matrix

Arguments

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

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

filter a dbcsr matrix

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(inout)		::	matrix	the matrix
type(dbcsr_scalar_type),	intent(in)		::	eps	the threshold
integer,	intent(in),	optional	::	method	how the matrix is filtered
logical,	intent(in),	optional	::	use_absolute	NYI
logical,	intent(in),	optional	::	filter_diag	NYI

public subroutine dbcsr_norm_scalar(matrix, which_norm, norm_scalar)

compute a norm of a dbcsr matrix

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(inout)	::	matrix	the matrix
integer,	intent(in)	::	which_norm
real(kind=real_8),	intent(out)	::	norm_scalar

public subroutine dbcsr_norm_r8_vec(matrix, which_norm, norm_vector)

Arguments

Type	Intent	Attributes		Name
type(dbcsr_type),	intent(inout)		::	matrix
integer,	intent(in)		::	which_norm
real(kind=real_8),	intent(out),	DIMENSION(:), TARGET, CONTIGUOUS	::	norm_vector

private subroutine dbcsr_norm_vec(matrix, which_norm, norm_vector)

compute the column norms of the dbcsr matrix

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(inout)	::	matrix	the matrix
integer,	intent(in)	::	which_norm
type(dbcsr_data_obj),	intent(inout)	::	norm_vector

public subroutine dbcsr_sum_replicated(matrix)

Sums blocks in a replicated dbcsr matrix, which has the same structure on all ranks.

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(inout)			::	matrix	dbcsr matrix to operate on

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, data_area, matrix_type, data_type, group)

Gets information about a matrix

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix	matrix to query
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_obj),	intent(out),	optional		::	distribution	the data distribution of the matrix
character(len=*),	intent(out),	optional		::	name	matrix name
type(dbcsr_data_obj),	intent(out),	optional		::	data_area	data_area
character(len=1),		optional		::	matrix_type	matrix type (regular, symmetric, see dbcsr_types.F for values)
integer,		optional		::	data_type	data type (single/double precision real/complex)
type(mp_comm_type),	intent(out),	optional		::	group

public subroutine dbcsr_clear(matrix)

Clear a matrix (remove all blocks)

Arguments

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

private subroutine dbcsr_trace_sd(matrix_a, trace)

Trace of DBCSR matrices

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix_a	DBCSR matrices
real(kind=real_8),	intent(inout)			::	trace	the trace of the product of the matrices

private subroutine dbcsr_dot_sd(matrix_a, matrix_b, trace)

Dot product of DBCSR matrices \result the dot product of the matrices

Arguments

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

private subroutine dbcsr_trace_d(matrix_a, trace)

traces a DBCSR matrix

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix_a	DBCSR matrix
real(kind=real_8),	intent(inout)			::	trace	the trace of the matrix

private subroutine dbcsr_dot_d(matrix_a, matrix_b, trace)

Dot product of DBCSR matrices

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(in)	::	matrix_a	DBCSR matrices DBCSR matrices
type(dbcsr_type),	intent(in)	::	matrix_b	DBCSR matrices DBCSR matrices
real(kind=real_8),	intent(inout)	::	trace	the trace of the product of the matrices

private subroutine dbcsr_scale_d(matrix_a, alpha_scalar, last_column)

Interface for matrix scaling by a scalar

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_by_vector_d(matrix_a, alpha, side)

Interface for matrix scaling by a vector

Arguments

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

private subroutine dbcsr_set_d(matrix, alpha)

Interface for dbcsr_set

Arguments

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

private subroutine dbcsr_filter_d(matrix, eps, method, use_absolute, filter_diag)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(inout)		::	matrix
real(kind=real_8),	intent(in)		::	eps
integer,	intent(in),	optional	::	method
logical,	intent(in),	optional	::	use_absolute
logical,	intent(in),	optional	::	filter_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_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_add_on_diag_d(matrix, alpha)

add a constant to the diagonal of a matrix

Arguments

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

private subroutine dbcsr_update_contiguous_blocks_d(matrix_a, matrix_b, first_lb_a, first_lb_b, nze, do_scale, my_beta_scalar, found, iw)

Low level function to sum contiguous chunks of blocks of the matrices (matrix_a = matrix_a + beta*matrix_b)

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(inout)	::	matrix_a	DBCSR matrix
type(dbcsr_type),	intent(in)	::	matrix_b	DBCSR matrix
integer,	intent(in)	::	first_lb_a
integer,	intent(in)	::	first_lb_b
integer,	intent(in)	::	nze
logical,	intent(in)	::	do_scale
type(dbcsr_scalar_type),	intent(in)	::	my_beta_scalar
logical,	intent(in)	::	found
integer,	intent(in)	::	iw

private subroutine dbcsr_add_anytype_d(matrix_a, matrix_b, iter, iw, do_scale, my_beta_scalar, my_flop)

Low level function to sum two matrices (matrix_a = matrix_a + beta*matrix_b

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(inout)	::	matrix_a	DBCSR matrix
type(dbcsr_type),	intent(in)	::	matrix_b	DBCSR matrix
type(dbcsr_iterator),	intent(inout)	::	iter
integer,	intent(in)	::	iw
logical,	intent(in)	::	do_scale
type(dbcsr_scalar_type),	intent(in)	::	my_beta_scalar
integer(kind=int_8),	intent(inout)	::	my_flop

private subroutine dbcsr_trace_s(matrix_a, trace)

traces a DBCSR matrix

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix_a	DBCSR matrix
real(kind=real_4),	intent(inout)			::	trace	the trace of the matrix

private subroutine dbcsr_dot_s(matrix_a, matrix_b, trace)

Dot product of DBCSR matrices

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(in)	::	matrix_a	DBCSR matrices DBCSR matrices
type(dbcsr_type),	intent(in)	::	matrix_b	DBCSR matrices DBCSR matrices
real(kind=real_4),	intent(inout)	::	trace	the trace of the product of the matrices

private subroutine dbcsr_scale_s(matrix_a, alpha_scalar, last_column)

Interface for matrix scaling by a scalar

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_by_vector_s(matrix_a, alpha, side)

Interface for matrix scaling by a vector

Arguments

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

private subroutine dbcsr_set_s(matrix, alpha)

Interface for dbcsr_set

Arguments

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

private subroutine dbcsr_filter_s(matrix, eps, method, use_absolute, filter_diag)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(inout)		::	matrix
real(kind=real_4),	intent(in)		::	eps
integer,	intent(in),	optional	::	method
logical,	intent(in),	optional	::	use_absolute
logical,	intent(in),	optional	::	filter_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_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_add_on_diag_s(matrix, alpha)

add a constant to the diagonal of a matrix

Arguments

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

private subroutine dbcsr_update_contiguous_blocks_s(matrix_a, matrix_b, first_lb_a, first_lb_b, nze, do_scale, my_beta_scalar, found, iw)

Low level function to sum contiguous chunks of blocks of the matrices (matrix_a = matrix_a + beta*matrix_b)

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(inout)	::	matrix_a	DBCSR matrix
type(dbcsr_type),	intent(in)	::	matrix_b	DBCSR matrix
integer,	intent(in)	::	first_lb_a
integer,	intent(in)	::	first_lb_b
integer,	intent(in)	::	nze
logical,	intent(in)	::	do_scale
type(dbcsr_scalar_type),	intent(in)	::	my_beta_scalar
logical,	intent(in)	::	found
integer,	intent(in)	::	iw

private subroutine dbcsr_add_anytype_s(matrix_a, matrix_b, iter, iw, do_scale, my_beta_scalar, my_flop)

Low level function to sum two matrices (matrix_a = matrix_a + beta*matrix_b

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(inout)	::	matrix_a	DBCSR matrix
type(dbcsr_type),	intent(in)	::	matrix_b	DBCSR matrix
type(dbcsr_iterator),	intent(inout)	::	iter
integer,	intent(in)	::	iw
logical,	intent(in)	::	do_scale
type(dbcsr_scalar_type),	intent(in)	::	my_beta_scalar
integer(kind=int_8),	intent(inout)	::	my_flop

private subroutine dbcsr_trace_z(matrix_a, trace)

traces a DBCSR matrix

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix_a	DBCSR matrix
complex(kind=real_8),	intent(inout)			::	trace	the trace of the matrix

private subroutine dbcsr_dot_z(matrix_a, matrix_b, trace)

Dot product of DBCSR matrices

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(in)	::	matrix_a	DBCSR matrices DBCSR matrices
type(dbcsr_type),	intent(in)	::	matrix_b	DBCSR matrices DBCSR matrices
complex(kind=real_8),	intent(inout)	::	trace	the trace of the product of the matrices

private subroutine dbcsr_scale_z(matrix_a, alpha_scalar, last_column)

Interface for matrix scaling by a scalar

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_scale_by_vector_z(matrix_a, alpha, side)

Interface for matrix scaling by a vector

Arguments

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

private subroutine dbcsr_set_z(matrix, alpha)

Interface for dbcsr_set

Arguments

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

private subroutine dbcsr_filter_z(matrix, eps, method, use_absolute, filter_diag)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(inout)		::	matrix
complex(kind=real_8),	intent(in)		::	eps
integer,	intent(in),	optional	::	method
logical,	intent(in),	optional	::	use_absolute
logical,	intent(in),	optional	::	filter_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

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_add_on_diag_z(matrix, alpha)

add a constant to the diagonal of a matrix

Arguments

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

private subroutine dbcsr_update_contiguous_blocks_z(matrix_a, matrix_b, first_lb_a, first_lb_b, nze, do_scale, my_beta_scalar, found, iw)

Low level function to sum contiguous chunks of blocks of the matrices (matrix_a = matrix_a + beta*matrix_b)

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(inout)	::	matrix_a	DBCSR matrix
type(dbcsr_type),	intent(in)	::	matrix_b	DBCSR matrix
integer,	intent(in)	::	first_lb_a
integer,	intent(in)	::	first_lb_b
integer,	intent(in)	::	nze
logical,	intent(in)	::	do_scale
type(dbcsr_scalar_type),	intent(in)	::	my_beta_scalar
logical,	intent(in)	::	found
integer,	intent(in)	::	iw

private subroutine dbcsr_add_anytype_z(matrix_a, matrix_b, iter, iw, do_scale, my_beta_scalar, my_flop)

Low level function to sum two matrices (matrix_a = matrix_a + beta*matrix_b

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(inout)	::	matrix_a	DBCSR matrix
type(dbcsr_type),	intent(in)	::	matrix_b	DBCSR matrix
type(dbcsr_iterator),	intent(inout)	::	iter
integer,	intent(in)	::	iw
logical,	intent(in)	::	do_scale
type(dbcsr_scalar_type),	intent(in)	::	my_beta_scalar
integer(kind=int_8),	intent(inout)	::	my_flop

private subroutine dbcsr_trace_c(matrix_a, trace)

traces a DBCSR matrix

Arguments

Type	Intent	Optional	Attributes		Name
type(dbcsr_type),	intent(in)			::	matrix_a	DBCSR matrix
complex(kind=real_4),	intent(inout)			::	trace	the trace of the matrix

private subroutine dbcsr_dot_c(matrix_a, matrix_b, trace)

Dot product of DBCSR matrices

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(in)	::	matrix_a	DBCSR matrices DBCSR matrices
type(dbcsr_type),	intent(in)	::	matrix_b	DBCSR matrices DBCSR matrices
complex(kind=real_4),	intent(inout)	::	trace	the trace of the product of the matrices

private subroutine dbcsr_scale_c(matrix_a, alpha_scalar, last_column)

Interface for matrix scaling by a scalar

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_by_vector_c(matrix_a, alpha, side)

Interface for matrix scaling by a vector

Arguments

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

private subroutine dbcsr_set_c(matrix, alpha)

Interface for dbcsr_set

Arguments

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

private subroutine dbcsr_filter_c(matrix, eps, method, use_absolute, filter_diag)

Arguments

Type	Intent	Optional		Name
type(dbcsr_type),	intent(inout)		::	matrix
complex(kind=real_4),	intent(in)		::	eps
integer,	intent(in),	optional	::	method
logical,	intent(in),	optional	::	use_absolute
logical,	intent(in),	optional	::	filter_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_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_add_on_diag_c(matrix, alpha)

add a constant to the diagonal of a matrix

Arguments

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

private subroutine dbcsr_update_contiguous_blocks_c(matrix_a, matrix_b, first_lb_a, first_lb_b, nze, do_scale, my_beta_scalar, found, iw)

Low level function to sum contiguous chunks of blocks of the matrices (matrix_a = matrix_a + beta*matrix_b)

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(inout)	::	matrix_a	DBCSR matrix
type(dbcsr_type),	intent(in)	::	matrix_b	DBCSR matrix
integer,	intent(in)	::	first_lb_a
integer,	intent(in)	::	first_lb_b
integer,	intent(in)	::	nze
logical,	intent(in)	::	do_scale
type(dbcsr_scalar_type),	intent(in)	::	my_beta_scalar
logical,	intent(in)	::	found
integer,	intent(in)	::	iw

private subroutine dbcsr_add_anytype_c(matrix_a, matrix_b, iter, iw, do_scale, my_beta_scalar, my_flop)

Low level function to sum two matrices (matrix_a = matrix_a + beta*matrix_b

Arguments

Type	Intent		Name
type(dbcsr_type),	intent(inout)	::	matrix_a	DBCSR matrix
type(dbcsr_type),	intent(in)	::	matrix_b	DBCSR matrix
type(dbcsr_iterator),	intent(inout)	::	iter
integer,	intent(in)	::	iw
logical,	intent(in)	::	do_scale
type(dbcsr_scalar_type),	intent(in)	::	my_beta_scalar
integer(kind=int_8),	intent(inout)	::	my_flop

dbcsr_operations Module

Contents

Variables

Interfaces

Functions

Subroutines

Uses

Variables

Interfaces

public interface dbcsr_conform_scalar

private function make_conformant_scalar_d(scalar, matrix) result(encapsulated)

Arguments

Return Value type(dbcsr_scalar_type)

private function make_conformant_scalar_s(scalar, matrix) result(encapsulated)

Arguments

Return Value type(dbcsr_scalar_type)

private function make_conformant_scalar_c(scalar, matrix) result(encapsulated)

Arguments

Return Value type(dbcsr_scalar_type)

private function make_conformant_scalar_z(scalar, matrix) result(encapsulated)

Arguments

Return Value type(dbcsr_scalar_type)

public interface dbcsr_trace

private subroutine dbcsr_trace_s(matrix_a, trace)

Arguments

private subroutine dbcsr_trace_sd(matrix_a, trace)

Arguments

private subroutine dbcsr_trace_c(matrix_a, trace)

Arguments

private subroutine dbcsr_trace_z(matrix_a, trace)

Arguments

public interface dbcsr_dot

private subroutine dbcsr_dot_s(matrix_a, matrix_b, trace)

Arguments

private subroutine dbcsr_dot_sd(matrix_a, matrix_b, trace)

Arguments

private subroutine dbcsr_dot_c(matrix_a, matrix_b, trace)

Arguments

private subroutine dbcsr_dot_z(matrix_a, matrix_b, trace)

Arguments

public interface dbcsr_scale

private subroutine dbcsr_scale_anytype(matrix_a, alpha_scalar, limits)

Arguments

private subroutine dbcsr_scale_s(matrix_a, alpha_scalar, last_column)

Arguments

private subroutine dbcsr_scale_d(matrix_a, alpha_scalar, last_column)

Arguments

private subroutine dbcsr_scale_c(matrix_a, alpha_scalar, last_column)

Arguments

private subroutine dbcsr_scale_z(matrix_a, alpha_scalar, last_column)

Arguments

public interface dbcsr_scale_by_vector

private subroutine dbcsr_scale_by_vector_anytype(matrix_a, alpha, side)

Arguments

private subroutine dbcsr_scale_by_vector_s(matrix_a, alpha, side)

Arguments

private subroutine dbcsr_scale_by_vector_d(matrix_a, alpha, side)

Arguments

private subroutine dbcsr_scale_by_vector_c(matrix_a, alpha, side)

Arguments

private subroutine dbcsr_scale_by_vector_z(matrix_a, alpha, side)

Arguments

public interface dbcsr_set

private subroutine dbcsr_set_s(matrix, alpha)

Arguments

private subroutine dbcsr_set_d(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_anytype(matrix_a, matrix_b, alpha_scalar, beta_scalar, flop)

Arguments

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

Arguments

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

Arguments

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

Arguments