diff --git a/src/rpa_gw_im_time_util.F b/src/rpa_gw_im_time_util.F index 6243bed9f6..605757dcbd 100644 --- a/src/rpa_gw_im_time_util.F +++ b/src/rpa_gw_im_time_util.F @@ -110,8 +110,8 @@ CONTAINS INTEGER :: handle, icol_global, imo, irow_global, min_bsize, min_bsize_mo, nkind, & nmo_blk_gw, npcols, nprows, size_MO, unit_nr_prv INTEGER, ALLOCATABLE, DIMENSION(:) :: dist1, dist2, dist3, sizes_AO, & - sizes_AO_split, sizes_MO, sizes_RI, & - sizes_RI_split, tmp + sizes_AO_split, sizes_MO, sizes_MO_1, & + sizes_RI, sizes_RI_split, tmp INTEGER, DIMENSION(2) :: pdims_2d INTEGER, DIMENSION(2, 1) :: bounds INTEGER, DIMENSION(3) :: pdims @@ -122,7 +122,7 @@ CONTAINS TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set TYPE(cp_fm_type), POINTER :: fm_mat_mo_coeff_gw TYPE(dbcsr_distribution_type) :: dist, dist_templ - TYPE(dbcsr_t_pgrid_type) :: pgrid_2d, pgrid_ic, pgrid_MO + TYPE(dbcsr_t_pgrid_type) :: pgrid_2d, pgrid_AO, pgrid_ic, pgrid_MO TYPE(dbcsr_t_type) :: mo_coeff_gw_t, mo_coeff_gw_t_tmp, t_3c_overl_int_ao_ao, & t_3c_overl_int_ao_mo, t_3c_overl_int_mo_ao, t_3c_overl_int_mo_mo TYPE(dbcsr_type) :: mat_mo_coeff_gw_reflected_norm, & @@ -177,8 +177,9 @@ CONTAINS min_bsize = qs_env%mp2_env%ri_rpa_im_time%min_bsize min_bsize_mo = qs_env%mp2_env%ri_rpa_im_time%min_bsize_mo - ALLOCATE (sizes_MO(nmo)) CALL split_block_sizes([gw_corr_lev_occ + gw_corr_lev_virt], sizes_MO, min_bsize_mo) + ALLOCATE (sizes_MO_1(nmo)) + sizes_MO_1(:) = 1 nmo_blk_gw = SIZE(sizes_MO) CALL move_alloc(sizes_MO, tmp) @@ -198,6 +199,10 @@ CONTAINS DEALLOCATE (basis_set_ao, basis_set_ri_aux) + pdims = 0 + CALL dbcsr_t_pgrid_create(para_env%group, pdims, pgrid_AO, & + tensor_dims=[SIZE(sizes_RI_split), SIZE(sizes_AO_split), SIZE(sizes_AO_split)]) + pdims_2d = 0 CALL mp_dims_create(para_env%num_pe, pdims_2d) @@ -208,14 +213,14 @@ CONTAINS pdims_2d = 0 CALL dbcsr_t_pgrid_create(para_env%group, pdims_2d, pgrid_2d, & - tensor_dims=[SIZE(sizes_AO_split), 1]) + tensor_dims=[SIZE(sizes_AO_split), nmo]) - CALL create_3c_tensor(t_3c_overl_int_ao_ao, dist1, dist2, dist3, pgrid_MO, & + CALL create_3c_tensor(t_3c_overl_int_ao_ao, dist1, dist2, dist3, pgrid_AO, & sizes_RI_split, sizes_AO_split, sizes_AO_split, [1, 2], [3], name="(RI AO | AO)") DEALLOCATE (dist1, dist2, dist3) CALL dbcsr_t_copy(t_3c_overl_int(1, 1), t_3c_overl_int_ao_ao) - CALL create_3c_tensor(t_3c_overl_int_ao_mo, dist1, dist2, dist3, pgrid_MO, & - sizes_RI_split, sizes_AO_split, sizes_MO, [1, 2], [3], name="(RI AO | MO)") + CALL create_3c_tensor(t_3c_overl_int_ao_mo, dist1, dist2, dist3, pgrid_AO, & + sizes_RI_split, sizes_AO_split, sizes_MO_1, [1, 2], [3], name="(RI AO | MO)") DEALLOCATE (dist1, dist2, dist3) CALL create_3c_tensor(t_3c_overl_int_gw_RI, dist1, dist2, dist3, pgrid_MO, & @@ -226,9 +231,10 @@ CONTAINS sizes_AO_split, sizes_RI_split, sizes_MO, [1], [2, 3], name="(AO | RI MO)") DEALLOCATE (dist1, dist2, dist3) + CALL dbcsr_t_pgrid_destroy(pgrid_AO) CALL dbcsr_t_pgrid_destroy(pgrid_MO) - CALL create_2c_tensor(mo_coeff_gw_t, dist1, dist2, pgrid_2d, sizes_AO_split, sizes_MO, name="(AO|MO)") + CALL create_2c_tensor(mo_coeff_gw_t, dist1, dist2, pgrid_2d, sizes_AO_split, sizes_MO_1, name="(AO|MO)") DEALLOCATE (dist1, dist2) CALL dbcsr_t_pgrid_destroy(pgrid_2d) @@ -253,17 +259,17 @@ CONTAINS IF (do_ic_model) THEN pdims = 0 CALL dbcsr_t_pgrid_create(para_env%group, pdims, pgrid_ic, & - tensor_dims=[SIZE(sizes_RI_split), nmo_blk_gw, nmo_blk_gw]) + tensor_dims=[SIZE(sizes_RI_split), nmo, nmo]) CALL create_3c_tensor(t_3c_overl_int_mo_ao, dist1, dist2, dist3, pgrid_ic, & - sizes_RI_split, sizes_MO, sizes_AO_split, [1, 2], [3], name="(RI MO | AO)") + sizes_RI_split, sizes_MO_1, sizes_AO_split, [1, 2], [3], name="(RI MO | AO)") DEALLOCATE (dist1, dist2, dist3) CALL create_3c_tensor(t_3c_overl_int_mo_mo, dist1, dist2, dist3, pgrid_ic, & - sizes_RI_split, sizes_MO, sizes_MO, [1, 2], [3], name="(RI MO | MO)") + sizes_RI_split, sizes_MO_1, sizes_MO_1, [1, 2], [3], name="(RI MO | MO)") DEALLOCATE (dist1, dist2, dist3) CALL dbcsr_t_create(t_3c_overl_int_mo_mo, t_3c_overl_nnP_ic) CALL create_3c_tensor(t_3c_overl_nnP_ic_reflected, dist1, dist2, dist3, pgrid_ic, & - sizes_RI_split, sizes_MO, sizes_MO, [1], [2, 3], name="(RI | MO MO)") + sizes_RI_split, sizes_MO_1, sizes_MO_1, [1], [2, 3], name="(RI | MO MO)") DEALLOCATE (dist1, dist2, dist3) CALL dbcsr_t_pgrid_destroy(pgrid_ic)