qs_overlap::create_sab_matrix Interface Reference

Public Member Functions
subroutine	create_sab_matrix_1d (ks_env, matrix_s, matrix_name, basis_set_list_a, basis_set_list_b, sab_nl, symmetric)
	Setup the structure of a sparse matrix based on the overlap neighbor list.
subroutine	create_sab_matrix_2d (ks_env, matrix_s, matrix_name, basis_set_list_a, basis_set_list_b, sab_nl, symmetric)
	Setup the structure of a sparse matrix based on the overlap neighbor list, 2d version.

Detailed Description

Definition at line 81 of file qs_overlap.F.

Member Function/Subroutine Documentation

create_sab_matrix_1d()

subroutine qs_overlap::create_sab_matrix::create_sab_matrix_1d	(	type(qs_ks_env_type), pointer	ks_env,
		type(dbcsr_p_type), dimension(:), pointer	matrix_s,
		character(len=*), intent(in), optional	matrix_name,
		type(gto_basis_set_p_type), dimension(:), pointer	basis_set_list_a,
		type(gto_basis_set_p_type), dimension(:), pointer	basis_set_list_b,
		type(neighbor_list_set_p_type), dimension(:), pointer	sab_nl,
		logical, intent(in)	symmetric
	)

Setup the structure of a sparse matrix based on the overlap neighbor list.

Parameters

ks_env	The QS environment
matrix_s	Matrices to be constructed
matrix_name	Matrix base name
basis_set_list_a	Basis set used for <a|
basis_set_list_b	Basis set used for |b>
sab_nl	Overlap neighbor list
symmetric	Is symmetry used in the neighbor list?

Definition at line 1016 of file qs_overlap.F.

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create_sab_matrix_2d()

subroutine qs_overlap::create_sab_matrix::create_sab_matrix_2d	(	type(qs_ks_env_type), pointer	ks_env,
		type(dbcsr_p_type), dimension(:, :), pointer	matrix_s,
		character(len=*), intent(in), optional	matrix_name,
		type(gto_basis_set_p_type), dimension(:), pointer	basis_set_list_a,
		type(gto_basis_set_p_type), dimension(:), pointer	basis_set_list_b,
		type(neighbor_list_set_p_type), dimension(:), pointer	sab_nl,
		logical, intent(in)	symmetric
	)

Setup the structure of a sparse matrix based on the overlap neighbor list, 2d version.

Parameters

ks_env	The QS environment
matrix_s	Matrices to be constructed
matrix_name	Matrix base name
basis_set_list_a	Basis set used for <a|
basis_set_list_b	Basis set used for |b>
sab_nl	Overlap neighbor list
symmetric	Is symmetry used in the neighbor list?

Definition at line 1107 of file qs_overlap.F.

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The documentation for this interface was generated from the following file:

• qs_overlap.F