smeagol_matrix_utils Module Reference

Routines to convert sparse matrices between DBCSR (distributed-blocks compressed sparse rows) and SIESTA (distributed compressed sparse columns) formats. More...

Data Types
type	siesta_distrib_csc_struct_type
	Sparsity pattern of replicated SIESTA compressed sparse column (CSC) matrices. More...

Functions/Subroutines
subroutine, public	siesta_struct_create (siesta_struct, matrix_dbcsr_kp, subsys, cell_to_index, sab_nl, para_env, max_ij_cell_image, do_merge, gather_root)
	Map non-zero matrix blocks between sparse matrices in DBCSR and SIESTA formats.
subroutine, public	siesta_struct_release (siesta_struct)
	Release a SIESTA matrix structure.
subroutine, public	convert_dbcsr_to_distributed_siesta (matrix_siesta, matrix_dbcsr_kp, siesta_struct, para_env)
	Convert matrix from DBCSR to sparse SIESTA format.
subroutine, public	convert_distributed_siesta_to_dbcsr (matrix_dbcsr_kp, matrix_siesta, siesta_struct, para_env)
	Convert matrix from DBCSR to sparse SIESTA format.

Detailed Description

Routines to convert sparse matrices between DBCSR (distributed-blocks compressed sparse rows) and SIESTA (distributed compressed sparse columns) formats.

Author

Sergey Chulkov

Christian Ahart

Clotilde Cucinotta

Function/Subroutine Documentation

siesta_struct_create()

subroutine, public smeagol_matrix_utils::siesta_struct_create	(	type(siesta_distrib_csc_struct_type), intent(inout)	siesta_struct,
		type(dbcsr_p_type), dimension(:), intent(in)	matrix_dbcsr_kp,
		type(qs_subsys_type), pointer	subsys,
		integer, dimension(:, :, :), pointer	cell_to_index,
		type(neighbor_list_set_p_type), dimension(:), pointer	sab_nl,
		type(mp_para_env_type), pointer	para_env,
		integer, dimension(2), intent(inout)	max_ij_cell_image,
		logical, intent(in)	do_merge,
		integer, intent(in)	gather_root
	)

Map non-zero matrix blocks between sparse matrices in DBCSR and SIESTA formats.

Parameters

siesta_struct	structure that stores metadata (sparsity pattern) of sparse SIESTA matrices
matrix_dbcsr_kp	DBCSR matrices for each cell image
subsys	QuickStep molecular system
cell_to_index	array to convert 3-D cell indices to 1-D DBCSR image indices
sab_nl	pair-wise neighbour list
para_env	MPI parallel environment
max_ij_cell_image	largest index of cell images along i and j cell vectors (e.g. (2,0) in case of 5 cell images (0,0), (1,0), (-1,0), (2,0), and (-2,0))
do_merge	merge DBCSR images along transport direction (k cell vector)
gather_root	distribute non-zero matrix elements of SIESTA matrices across all parallel processes (-1), or gather them on the given MPI rank (>= 0).

Definition at line 161 of file smeagol_matrix_utils.F.

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siesta_struct_release()

subroutine, public smeagol_matrix_utils::siesta_struct_release

(

type(siesta_distrib_csc_struct_type), intent(inout)

siesta_struct

)

Release a SIESTA matrix structure.

Parameters

siesta_struct

structure to release

Definition at line 378 of file smeagol_matrix_utils.F.

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convert_dbcsr_to_distributed_siesta()

subroutine, public smeagol_matrix_utils::convert_dbcsr_to_distributed_siesta	(	real(kind=dp), dimension(:), intent(out)	matrix_siesta,
		type(dbcsr_p_type), dimension(:), intent(in)	matrix_dbcsr_kp,
		type(siesta_distrib_csc_struct_type), intent(in)	siesta_struct,
		type(mp_para_env_type), intent(in), pointer	para_env
	)

Convert matrix from DBCSR to sparse SIESTA format.

Parameters

matrix_siesta	matrix in SIESTA format [out]
matrix_dbcsr_kp	DBCSR matrix [in]
siesta_struct	structure to map matrix blocks between formats
para_env	MPI parallel environment

Definition at line 420 of file smeagol_matrix_utils.F.

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convert_distributed_siesta_to_dbcsr()

subroutine, public smeagol_matrix_utils::convert_distributed_siesta_to_dbcsr	(	type(dbcsr_p_type), dimension(:), intent(in)	matrix_dbcsr_kp,
		real(kind=dp), dimension(:), intent(in)	matrix_siesta,
		type(siesta_distrib_csc_struct_type), intent(in)	siesta_struct,
		type(mp_para_env_type), intent(in), pointer	para_env
	)

Convert matrix from DBCSR to sparse SIESTA format.

Parameters

matrix_dbcsr_kp	DBCSR matrix [out]. The matrix is declared as INTENT(in) as pointers to dbcsr matrices remain intact. However we have intention to update matrix elements
matrix_siesta	matrix in SIESTA format [in]
siesta_struct	structure to map matrix blocks between formats
para_env	MPI parallel environment

Definition at line 798 of file smeagol_matrix_utils.F.

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