gw_utils_dbcsr Module Reference

Common DBCSR matrix operations used by GW modules. More...

Functions/Subroutines
subroutine, public	hadamard_product (matrix_a, matrix_b, matrix_c, factor)
	Computes the scaled element-wise product C = factor (A ◦ B) while preserving the block structure of A. Blocks absent from B are retained in C with zero values.
subroutine, public	hadamard_product_inplace (matrix_a, matrix_b, factor)
	Form A = factor * (A element-wise B) without changing A's block structure.
subroutine, public	dbcsr_contract_aba (trans_a_left, trans_a_right, matrix_a, matrix_b, matrix_c, eps_filter, retain_sparsity)
	Computes C=A B A^T or C=A^T B A for DBCSR matrices.

Detailed Description

Common DBCSR matrix operations used by GW modules.

History

09.2026 created Jan Wilhelm

Function/Subroutine Documentation

hadamard_product()

subroutine, public gw_utils_dbcsr::hadamard_product	(	type(dbcsr_type), intent(inout)	matrix_a,
		type(dbcsr_type), intent(inout)	matrix_b,
		type(dbcsr_type), intent(inout)	matrix_c,
		real(kind=dp), intent(in)	factor )

Computes the scaled element-wise product C = factor (A ◦ B) while preserving the block structure of A. Blocks absent from B are retained in C with zero values.

Parameters

matrix_A	First factor and source of the block structure
matrix_B	Second factor
matrix_C	Scaled element-wise product
factor	Scaling factor

Definition at line 38 of file gw_utils_dbcsr.F.

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hadamard_product_inplace()

subroutine, public gw_utils_dbcsr::hadamard_product_inplace	(	type(dbcsr_type), intent(inout)	matrix_a,
		type(dbcsr_type), intent(inout)	matrix_b,
		real(kind=dp), intent(in)	factor )

Form A = factor * (A element-wise B) without changing A's block structure.

Parameters

matrix_A	First factor, overwritten by the product.
matrix_B	Second factor; a missing block represents zero.
factor	Product scale factor.

Definition at line 74 of file gw_utils_dbcsr.F.

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dbcsr_contract_aba()

subroutine, public gw_utils_dbcsr::dbcsr_contract_aba	(	character(len=1), intent(in)	trans_a_left,
		character(len=1), intent(in)	trans_a_right,
		type(dbcsr_type), intent(inout)	matrix_a,
		type(dbcsr_type), intent(inout)	matrix_b,
		type(dbcsr_type), intent(inout)	matrix_c,
		real(kind=dp), intent(in)	eps_filter,
		logical, intent(in), optional	retain_sparsity )

Computes C=A B A^T or C=A^T B A for DBCSR matrices.

Parameters

trans_A_left	transposition applied to the left occurrence of A
trans_A_right	transposition applied to the right occurrence of A
matrix_A	left and right matrix A
matrix_B	input matrix B
matrix_C	output matrix C
eps_filter	filtering threshold for both matrix multiplications
retain_sparsity	if true, only existing blocks of C are filled

Definition at line 112 of file gw_utils_dbcsr.F.

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