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Low-scaling GW: minor load-balancing fix part 2

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This commit is contained in:
Patrick Seewald 2020-09-15 19:23:40 +02:00
parent 7709841ff8
commit bfa5206548
1 changed files with 19 additions and 13 deletions
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32
src/rpa_gw_im_time_util.F
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@ -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)