From 43b953a4bcb4f2e85a1283d6884c226745c07cf3 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ole=20Sch=C3=BCtt?= Date: Fri, 14 Feb 2025 23:07:22 +0100 Subject: [PATCH] DBX: Remove dbcsr_iterator_next_block_index --- src/dbt/dbt_block.F | 4 ++-- src/dbx/cp_dbcsr_api.F | 27 ++++----------------------- src/hfx_ri_kp.F | 6 +++--- src/qs_ot.F | 4 ++-- src/rpa_im_time_force_methods.F | 6 +++--- src/submatrix_dissection.F | 6 +++--- src/xas_tdp_atom.F | 18 +++++++++--------- src/xas_tdp_kernel.F | 17 ++++++++--------- src/xas_tdp_utils.F | 30 +++++++++++++++--------------- 9 files changed, 49 insertions(+), 69 deletions(-) diff --git a/src/dbt/dbt_block.F b/src/dbt/dbt_block.F index 8f5e53d089..daa69dcae6 100644 --- a/src/dbt/dbt_block.F +++ b/src/dbt/dbt_block.F @@ -300,7 +300,7 @@ CONTAINS TYPE(dbt_type), INTENT(INOUT) :: tensor_out TYPE(dbcsr_type), POINTER :: matrix_in_desym - INTEGER :: blk, iblk, nblk, nblk_per_thread, a, b + INTEGER :: iblk, nblk, nblk_per_thread, a, b INTEGER, ALLOCATABLE, DIMENSION(:) :: blk_ind_1, blk_ind_2 INTEGER, DIMENSION(2) :: ind_2d TYPE(dbcsr_iterator_type) :: iter @@ -320,7 +320,7 @@ CONTAINS ALLOCATE (blk_ind_1(nblk), blk_ind_2(nblk)) CALL dbcsr_iterator_start(iter, matrix_in_desym) DO iblk = 1, nblk - CALL dbcsr_iterator_next_block(iter, ind_2d(1), ind_2d(2), blk) + CALL dbcsr_iterator_next_block(iter, ind_2d(1), ind_2d(2)) blk_ind_1(iblk) = ind_2d(1); blk_ind_2(iblk) = ind_2d(2) END DO CALL dbcsr_iterator_stop(iter) diff --git a/src/dbx/cp_dbcsr_api.F b/src/dbx/cp_dbcsr_api.F index 1dd0c2c3e9..d2ad6eca82 100644 --- a/src/dbx/cp_dbcsr_api.F +++ b/src/dbx/cp_dbcsr_api.F @@ -235,11 +235,6 @@ MODULE cp_dbcsr_api MODULE PROCEDURE dbcsr_create_new, dbcsr_create_template END INTERFACE - INTERFACE dbcsr_iterator_next_block - MODULE PROCEDURE dbcsr_iterator_next_block_index - MODULE PROCEDURE dbcsr_iterator_next_2d_block - END INTERFACE - CONTAINS ! ************************************************************************************************** @@ -989,20 +984,6 @@ CONTAINS blocks_left = dbcsr_iterator_blocks_left_prv(iterator%prv) END FUNCTION dbcsr_iterator_blocks_left -! ************************************************************************************************** -!> \brief ... -!> \param iterator ... -!> \param row ... -!> \param column ... -!> \param blk ... -! ************************************************************************************************** - SUBROUTINE dbcsr_iterator_next_block_index(iterator, row, column, blk) - TYPE(dbcsr_iterator_type), INTENT(INOUT) :: iterator - INTEGER, INTENT(OUT) :: row, column, blk - - CALL dbcsr_iterator_next_block_prv(iterator%prv, row=row, column=column, blk=blk) - END SUBROUTINE dbcsr_iterator_next_block_index - ! ************************************************************************************************** !> \brief ... !> \param iterator ... @@ -1015,9 +996,9 @@ CONTAINS !> \param row_offset ... !> \param col_offset ... ! ************************************************************************************************** - SUBROUTINE dbcsr_iterator_next_2d_block(iterator, row, column, block, & - block_number, row_size, col_size, & - row_offset, col_offset) + SUBROUTINE dbcsr_iterator_next_block(iterator, row, column, block, & + block_number, row_size, col_size, & + row_offset, col_offset) TYPE(dbcsr_iterator_type), INTENT(INOUT) :: iterator INTEGER, INTENT(OUT), OPTIONAL :: row, column REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: block @@ -1032,7 +1013,7 @@ CONTAINS IF (PRESENT(block)) block => my_block IF (PRESENT(row)) row = my_row IF (PRESENT(column)) column = my_column - END SUBROUTINE dbcsr_iterator_next_2d_block + END SUBROUTINE dbcsr_iterator_next_block ! ************************************************************************************************** !> \brief ... diff --git a/src/hfx_ri_kp.F b/src/hfx_ri_kp.F index 4c10f586e5..58fec7995c 100644 --- a/src/hfx_ri_kp.F +++ b/src/hfx_ri_kp.F @@ -2004,8 +2004,8 @@ CONTAINS CHARACTER(LEN=*), PARAMETER :: routineN = 'get_ext_2c_int' - INTEGER :: blk, group, handle, handle2, i_img, i_RI, iatom, iblk, ikind, img_tot, j_img, & - j_RI, jatom, jblk, jkind, n_dependent, natom, nblks_RI, nimg, nkind + INTEGER :: group, handle, handle2, i_img, i_RI, iatom, iblk, ikind, img_tot, j_img, j_RI, & + jatom, jblk, jkind, n_dependent, natom, nblks_RI, nimg, nkind INTEGER, ALLOCATABLE, DIMENSION(:) :: dist1, dist2 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: present_atoms_i, present_atoms_j INTEGER, DIMENSION(3) :: cell_b, cell_i, cell_j, cell_tot @@ -2158,7 +2158,7 @@ CONTAINS CALL dbcsr_iterator_start(dbcsr_iter, mat_orig(img_tot)) DO WHILE (dbcsr_iterator_blocks_left(dbcsr_iter)) - CALL dbcsr_iterator_next_block(dbcsr_iter, row=iatom, column=jatom, blk=blk) + CALL dbcsr_iterator_next_block(dbcsr_iter, row=iatom, column=jatom) IF (present_atoms_i(iatom, i_img) == 0) CYCLE IF (present_atoms_j(jatom, j_img) == 0) CYCLE IF (my_offd .AND. (i_RI - 1)*natom + iatom == (j_RI - 1)*natom + jatom) CYCLE diff --git a/src/qs_ot.F b/src/qs_ot.F index 53d745f3c6..45a4816df7 100644 --- a/src/qs_ot.F +++ b/src/qs_ot.F @@ -869,7 +869,7 @@ CONTAINS TYPE(dbcsr_iterator_type) :: iter INTEGER, DIMENSION(:), POINTER :: row_blk_offset, col_blk_offset REAL(dp), DIMENSION(:, :), POINTER :: block_in_re, block_in_im, block_out_re, block_out_im - INTEGER :: row, col, blk + INTEGER :: row, col LOGICAL :: found COMPLEX(dp) :: cval_in, cval_out TYPE(dbcsr_distribution_type) :: dist @@ -901,7 +901,7 @@ CONTAINS CALL dbcsr_get_info(qs_ot_env%rot_mat_dedu, row_blk_offset=row_blk_offset, col_blk_offset=col_blk_offset) CALL dbcsr_iterator_start(iter, qs_ot_env%rot_mat_dedu) DO WHILE (dbcsr_iterator_blocks_left(iter)) - CALL dbcsr_iterator_next_block(iter, row, col, blk) + CALL dbcsr_iterator_next_block(iter, row, col) CALL dbcsr_get_block_p(inner_deriv_re, row, col, block_in_re, found) CALL dbcsr_get_block_p(inner_deriv_im, row, col, block_in_im, found) CALL dbcsr_get_block_p(outer_deriv_re, row, col, block_out_re, found) diff --git a/src/rpa_im_time_force_methods.F b/src/rpa_im_time_force_methods.F index 2796391df0..e7ecd33363 100644 --- a/src/rpa_im_time_force_methods.F +++ b/src/rpa_im_time_force_methods.F @@ -2994,8 +2994,8 @@ CONTAINS CHARACTER(len=*), PARAMETER :: routineN = 'get_2c_mme_forces' - INTEGER :: atom_a, atom_b, blk, G_count, handle, i_xyz, iatom, ikind, iset, jatom, jkind, & - jset, natom, nkind, nseta, nsetb, offset_hab_a, offset_hab_b, R_count, sgfa, sgfb + INTEGER :: atom_a, atom_b, G_count, handle, i_xyz, iatom, ikind, iset, jatom, jkind, jset, & + natom, nkind, nseta, nsetb, offset_hab_a, offset_hab_b, R_count, sgfa, sgfb INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, & npgfb, nsgfa, nsgfb @@ -3037,7 +3037,7 @@ CONTAINS CALL dbcsr_iterator_start(iter, G_PQ) DO WHILE (dbcsr_iterator_blocks_left(iter)) - CALL dbcsr_iterator_next_block(iter, row=iatom, column=jatom, blk=blk) + CALL dbcsr_iterator_next_block(iter, row=iatom, column=jatom) CALL dbcsr_get_block_p(G_PQ, iatom, jatom, pblock, found) IF (.NOT. found) CYCLE IF (iatom > jatom) CYCLE diff --git a/src/submatrix_dissection.F b/src/submatrix_dissection.F index 90ff7a3d93..55bae71ce5 100644 --- a/src/submatrix_dissection.F +++ b/src/submatrix_dissection.F @@ -144,7 +144,7 @@ CONTAINS CLASS(submatrix_dissection_type), INTENT(INOUT) :: this TYPE(dbcsr_type), INTENT(IN) :: matrix_p - INTEGER :: cur_row, cur_col, cur_blk, i, j, k, l, m, l_limit_left, l_limit_right, & + INTEGER :: cur_row, cur_col, i, j, k, l, m, l_limit_left, l_limit_right, & bufsize, bufsize_next INTEGER, DIMENSION(:), ALLOCATABLE :: blocks_per_rank, coo_dsplcmnts, num_blockids_send, num_blockids_recv TYPE(dbcsr_iterator_type) :: iter @@ -203,7 +203,7 @@ CONTAINS this%local_blocks = 0 CALL dbcsr_iterator_start(iter, this%dbcsr_mat, read_only=.TRUE.) DO WHILE (dbcsr_iterator_blocks_left(iter)) - CALL dbcsr_iterator_next_block(iter, cur_row, cur_col, cur_blk) + CALL dbcsr_iterator_next_block(iter, cur_row, cur_col) this%local_blocks = this%local_blocks + 1 END DO CALL dbcsr_iterator_stop(iter) @@ -218,7 +218,7 @@ CONTAINS i = 1 CALL dbcsr_iterator_start(iter, this%dbcsr_mat, read_only=.TRUE.) DO WHILE (dbcsr_iterator_blocks_left(iter)) - CALL dbcsr_iterator_next_block(iter, cur_row, cur_col, cur_blk) + CALL dbcsr_iterator_next_block(iter, cur_row, cur_col) this%coo_cols_local(i) = cur_col this%coo_rows_local(i) = cur_row i = i + 1 diff --git a/src/xas_tdp_atom.F b/src/xas_tdp_atom.F index 0a79ad6138..c72f63a7c9 100644 --- a/src/xas_tdp_atom.F +++ b/src/xas_tdp_atom.F @@ -521,8 +521,8 @@ CONTAINS TYPE(cp_1d_i_p_type), DIMENSION(:), OPTIONAL, & POINTER :: neighbor_set - INTEGER :: blk, i, iat, ibase, iblk, jblk, mepos, & - natom, nb, nbase + INTEGER :: i, iat, ibase, iblk, jblk, mepos, natom, & + nb, nbase INTEGER, ALLOCATABLE, DIMENSION(:) :: blk_to_base, inb, who_is_there INTEGER, ALLOCATABLE, DIMENSION(:, :) :: n_neighbors LOGICAL, ALLOCATABLE, DIMENSION(:) :: is_base_atom @@ -557,7 +557,7 @@ CONTAINS CALL dbcsr_iterator_start(iter, mat_s) DO WHILE (dbcsr_iterator_blocks_left(iter)) - CALL dbcsr_iterator_next_block(iter, row=iblk, column=jblk, blk=blk) + CALL dbcsr_iterator_next_block(iter, row=iblk, column=jblk) !avoid self-neighbors IF (iblk == jblk) CYCLE @@ -594,7 +594,7 @@ CONTAINS inb = 1 DO WHILE (dbcsr_iterator_blocks_left(iter)) - CALL dbcsr_iterator_next_block(iter, row=iblk, column=jblk, blk=blk) + CALL dbcsr_iterator_next_block(iter, row=iblk, column=jblk) IF (iblk == jblk) CYCLE !test distance @@ -766,7 +766,7 @@ CONTAINS CALL dbcsr_iterator_start(iter, whole_s) DO WHILE (dbcsr_iterator_blocks_left(iter)) - CALL dbcsr_iterator_next_block(iter, row=iat, column=jat, blk=blk) + CALL dbcsr_iterator_next_block(iter, row=iat, column=jat) CALL dbcsr_get_block_p(whole_s, iat, jat, block_whole, found_whole) !only interested in neighbors @@ -799,7 +799,7 @@ CONTAINS CALL dbcsr_iterator_start(iter, ri_sinv) DO WHILE (dbcsr_iterator_blocks_left(iter)) - CALL dbcsr_iterator_next_block(iter, row=inb, column=jnb, blk=blk) + CALL dbcsr_iterator_next_block(iter, row=inb, column=jnb) CALL dbcsr_get_block_p(ri_sinv, inb, jnb, block_risinv, found_risinv) IF (.NOT. found_risinv) CYCLE @@ -3376,8 +3376,8 @@ CONTAINS CHARACTER(len=*), PARAMETER :: routineN = 'integrate_soc_atoms' - INTEGER :: blk, handle, i, iat, ikind, ir, jat, & - maxso, na, nkind, nr, nset, nsgf + INTEGER :: handle, i, iat, ikind, ir, jat, maxso, & + na, nkind, nr, nset, nsgf LOGICAL :: all_potential_present REAL(dp) :: zeff REAL(dp), ALLOCATABLE, DIMENSION(:) :: Vr @@ -3470,7 +3470,7 @@ CONTAINS CALL dbcsr_iterator_start(iter, matrix_s(1)%matrix) DO WHILE (dbcsr_iterator_blocks_left(iter)) - CALL dbcsr_iterator_next_block(iter, row=iat, column=jat, blk=blk) + CALL dbcsr_iterator_next_block(iter, row=iat, column=jat) IF (.NOT. iat == jat) CYCLE ikind = particle_set(iat)%atomic_kind%kind_number diff --git a/src/xas_tdp_kernel.F b/src/xas_tdp_kernel.F index 997faec067..3ff5ae0a36 100644 --- a/src/xas_tdp_kernel.F +++ b/src/xas_tdp_kernel.F @@ -668,7 +668,7 @@ CONTAINS TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control TYPE(qs_environment_type), POINTER :: qs_env - INTEGER :: blk, group, iblk, iso, jblk, jso, nblk, & + INTEGER :: group, iblk, iso, jblk, jso, nblk, & ndo_mo, ndo_so, nsgfa, nsgfp, ri_atom, & source INTEGER, DIMENSION(:), POINTER :: col_dist, col_dist_work, row_dist, & @@ -766,7 +766,7 @@ CONTAINS CALL dbcsr_iterator_start(iter, abIJ) DO WHILE (dbcsr_iterator_blocks_left(iter)) - CALL dbcsr_iterator_next_block(iter, row=iblk, column=jblk, blk=blk) + CALL dbcsr_iterator_next_block(iter, row=iblk, column=jblk) IF (iso == jso .AND. jblk < iblk) CYCLE CALL dbcsr_get_block_p(abIJ, iblk, jblk, pblock, found) @@ -905,7 +905,7 @@ CONTAINS INTEGER, INTENT(IN) :: ri_atom TYPE(qs_environment_type), POINTER :: qs_env - INTEGER :: blk, i, iblk, jblk, n + INTEGER :: i, iblk, jblk, n LOGICAL :: found REAL(dp), DIMENSION(:, :), POINTER :: pblock_m, pblock_s TYPE(dbcsr_distribution_type) :: dist @@ -931,7 +931,7 @@ CONTAINS CALL dbcsr_iterator_start(iter, template) DO WHILE (dbcsr_iterator_blocks_left(iter)) - CALL dbcsr_iterator_next_block(iter, row=iblk, column=jblk, blk=blk) + CALL dbcsr_iterator_next_block(iter, row=iblk, column=jblk) !only have a,b pair if one of them is the ri_atom IF (iblk .NE. ri_atom .AND. jblk .NE. ri_atom) CYCLE @@ -1268,7 +1268,7 @@ CONTAINS TYPE(dbcsr_p_type), DIMENSION(:) :: contr_int REAL(dp), DIMENSION(:, :), INTENT(IN) :: PQ - INTEGER :: blk, iblk, imo, jblk, ndo_mo, s1, s2 + INTEGER :: iblk, imo, jblk, ndo_mo, s1, s2 LOGICAL :: found REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: work REAL(dp), DIMENSION(:, :), POINTER :: pblock @@ -1282,7 +1282,7 @@ CONTAINS CALL dbcsr_iterator_start(iter, contr_int(imo)%matrix) DO WHILE (dbcsr_iterator_blocks_left(iter)) - CALL dbcsr_iterator_next_block(iter, row=iblk, column=jblk, blk=blk) + CALL dbcsr_iterator_next_block(iter, row=iblk, column=jblk) CALL dbcsr_get_block_p(contr_int(imo)%matrix, iblk, jblk, pblock, found) IF (found) THEN @@ -1346,8 +1346,7 @@ CONTAINS REAL(dp), INTENT(IN), OPTIONAL :: eps_filter LOGICAL, INTENT(IN), OPTIONAL :: mo_transpose - INTEGER :: blk, i, iblk, iso, j, jblk, jso, nblk, & - ndo_so + INTEGER :: i, iblk, iso, j, jblk, jso, nblk, ndo_so LOGICAL :: found, my_mt REAL(dp), DIMENSION(:, :), POINTER :: pblock TYPE(dbcsr_iterator_type) :: iter @@ -1386,7 +1385,7 @@ CONTAINS CALL dbcsr_iterator_start(iter, prod) DO WHILE (dbcsr_iterator_blocks_left(iter)) - CALL dbcsr_iterator_next_block(iter, row=iblk, column=jblk, blk=blk) + CALL dbcsr_iterator_next_block(iter, row=iblk, column=jblk) IF ((iso == jso .AND. jblk < iblk) .AND. .NOT. quadrants(2)) CYCLE CALL dbcsr_get_block_p(prod, iblk, jblk, pblock, found) diff --git a/src/xas_tdp_utils.F b/src/xas_tdp_utils.F index 5e9b62f687..7a193642ae 100644 --- a/src/xas_tdp_utils.F +++ b/src/xas_tdp_utils.F @@ -839,7 +839,7 @@ CONTAINS CHARACTER(len=*), PARAMETER :: routineN = 'prep_for_ot' - INTEGER :: blk, handle, i, iblk, ido_mo, ispin, jblk, maxel, minel, nao, natom, ndo_mo, & + INTEGER :: handle, i, iblk, ido_mo, ispin, jblk, maxel, minel, nao, natom, ndo_mo, & nelec_spin(2), nhomo(2), nlumo(2), nspins, start_block, start_col, start_row LOGICAL :: do_os, found REAL(dp), DIMENSION(:, :), POINTER :: pblock @@ -924,7 +924,7 @@ CONTAINS CALL dbcsr_iterator_start(iter, xas_tdp_env%ot_prec(ispin)%matrix) DO WHILE (dbcsr_iterator_blocks_left(iter)) - CALL dbcsr_iterator_next_block(iter, row=iblk, column=jblk, blk=blk) + CALL dbcsr_iterator_next_block(iter, row=iblk, column=jblk) CALL dbcsr_get_block_p(xas_tdp_env%ot_prec(ispin)%matrix, iblk, jblk, pblock, found) @@ -1088,7 +1088,7 @@ CONTAINS CHARACTER(len=*), PARAMETER :: routineN = 'get_q_projector' - INTEGER :: blk, handle, iblk, imo, ispin, jblk, & + INTEGER :: handle, iblk, imo, ispin, jblk, & nblk_row, ndo_mo, nspins INTEGER, DIMENSION(:), POINTER :: blk_size_q, row_blk_size LOGICAL :: found_block, my_dosf @@ -1126,7 +1126,7 @@ CONTAINS CALL dbcsr_iterator_start(iter, one_sp) DO WHILE (dbcsr_iterator_blocks_left(iter)) - CALL dbcsr_iterator_next_block(iter, row=iblk, column=jblk, blk=blk) + CALL dbcsr_iterator_next_block(iter, row=iblk, column=jblk) ! get the block CALL dbcsr_get_block_p(one_sp, iblk, jblk, work_block, found_block) @@ -1176,7 +1176,7 @@ CONTAINS CHARACTER(len=*), PARAMETER :: routineN = 'build_gs_contribution' - INTEGER :: blk, handle, iblk, imo, ispin, jblk, & + INTEGER :: handle, iblk, imo, ispin, jblk, & nblk_row, ndo_mo, nspins INTEGER, DIMENSION(:), POINTER :: blk_size_a, row_blk_size LOGICAL :: found_block, my_dosf @@ -1228,7 +1228,7 @@ CONTAINS CALL dbcsr_iterator_start(iter, m_ks(ispin)%matrix) DO WHILE (dbcsr_iterator_blocks_left(iter)) - CALL dbcsr_iterator_next_block(iter, row=iblk, column=jblk, blk=blk) + CALL dbcsr_iterator_next_block(iter, row=iblk, column=jblk) ! Get the block CALL dbcsr_get_block_p(m_ks(ispin)%matrix, iblk, jblk, work_block, found_block) @@ -1253,7 +1253,7 @@ CONTAINS CALL dbcsr_iterator_start(iter, matrix_s(1)%matrix) DO WHILE (dbcsr_iterator_blocks_left(iter)) - CALL dbcsr_iterator_next_block(iter, row=iblk, column=jblk, blk=blk) + CALL dbcsr_iterator_next_block(iter, row=iblk, column=jblk) ! Get the block CALL dbcsr_get_block_p(matrix_s(1)%matrix, iblk, jblk, work_block, found_block) @@ -1307,8 +1307,8 @@ CONTAINS CHARACTER(len=*), PARAMETER :: routineN = 'build_metric' - INTEGER :: blk, handle, i, iblk, jblk, nao, & - nblk_row, ndo_mo, nspins + INTEGER :: handle, i, iblk, jblk, nao, nblk_row, & + ndo_mo, nspins INTEGER, DIMENSION(:), POINTER :: blk_size_g, row_blk_size LOGICAL :: found_block, my_do_inv REAL(dp), DIMENSION(:, :), POINTER :: work_block @@ -1343,7 +1343,7 @@ CONTAINS CALL dbcsr_iterator_start(iter, matrix_s(1)%matrix) DO WHILE (dbcsr_iterator_blocks_left(iter)) - CALL dbcsr_iterator_next_block(iter, row=iblk, column=jblk, blk=blk) + CALL dbcsr_iterator_next_block(iter, row=iblk, column=jblk) ! Get the block CALL dbcsr_get_block_p(matrix_s(1)%matrix, iblk, jblk, work_block, found_block) @@ -1385,7 +1385,7 @@ CONTAINS CALL dbcsr_iterator_start(iter, matrix_sinv) DO WHILE (dbcsr_iterator_blocks_left(iter)) - CALL dbcsr_iterator_next_block(iter, row=iblk, column=jblk, blk=blk) + CALL dbcsr_iterator_next_block(iter, row=iblk, column=jblk) ! Get the block CALL dbcsr_get_block_p(matrix_sinv, iblk, jblk, work_block, found_block) @@ -2800,7 +2800,7 @@ CONTAINS LOGICAL, OPTIONAL :: symmetric INTEGER, DIMENSION(2), OPTIONAL :: tracea_start, traceb_start - INTEGER :: blk, iex, jex, ndo_mo, ndo_so + INTEGER :: iex, jex, ndo_mo, ndo_so INTEGER, DIMENSION(2) :: tas, tbs LOGICAL :: do_diags, found, my_symm REAL(dp) :: soc_elem @@ -2830,7 +2830,7 @@ CONTAINS CALL dbcsr_iterator_start(iter, amew_soc) DO WHILE (dbcsr_iterator_blocks_left(iter)) - CALL dbcsr_iterator_next_block(iter, row=iex, column=jex, blk=blk) + CALL dbcsr_iterator_next_block(iter, row=iex, column=jex) IF (my_symm .AND. iex > jex) CYCLE @@ -2887,7 +2887,7 @@ CONTAINS REAL(dp), OPTIONAL :: pref_diags LOGICAL, OPTIONAL :: symmetric - INTEGER :: blk, iex, jex + INTEGER :: iex, jex LOGICAL :: do_diags, found, my_symm REAL(dp) :: soc_elem REAL(dp), ALLOCATABLE, DIMENSION(:) :: diag @@ -2905,7 +2905,7 @@ CONTAINS CALL dbcsr_iterator_start(iter, amew_soc) DO WHILE (dbcsr_iterator_blocks_left(iter)) - CALL dbcsr_iterator_next_block(iter, row=iex, column=jex, blk=blk) + CALL dbcsr_iterator_next_block(iter, row=iex, column=jex) IF (my_symm .AND. iex > jex) CYCLE