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Cubic GW: fix memory / load balancing issue

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This commit is contained in:
Patrick Seewald 2020-08-29 20:33:06 +02:00
parent 4fd25fac8d
commit e0d80e264b
1 changed files with 10 additions and 15 deletions
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25
src/rpa_gw_im_time_util.F
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@ -111,9 +111,8 @@ CONTAINS
CHARACTER(LEN=*), PARAMETER :: routineN = 'get_tensor_3c_overl_int_gw'
INTEGER :: handle, icol_global, imo, irow_global, &
min_bsize, min_bsize_mo, nkind, &
npcols, nprows, size_MO, unit_nr_prv
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
@ -127,7 +126,7 @@ 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_AO, pgrid_ic, pgrid_MO
TYPE(dbcsr_t_pgrid_type) :: pgrid_2d, pgrid_ic, pgrid_MO
TYPE(dbcsr_t_type) :: mo_coeff_gw_t_tmp, t_3c_overl_int_mo_ao, &
t_3c_overl_int_mo_mo
TYPE(dbcsr_type) :: mat_mo_coeff_gw_reflected_norm, &
@ -185,8 +184,9 @@ CONTAINS
ALLOCATE (sizes_MO(nmo))
CALL split_block_sizes([gw_corr_lev_occ + gw_corr_lev_virt], sizes_MO, min_bsize_mo)
nmo_blk_gw = SIZE(sizes_MO)
CALL move_alloc(sizes_MO, tmp)
ALLOCATE (sizes_MO(SIZE(tmp) + 2))
ALLOCATE (sizes_MO(nmo_blk_gw + 2))
sizes_MO(1) = homo - gw_corr_lev_occ
sizes_MO(2:SIZE(tmp) + 1) = tmp(:)
sizes_MO(SIZE(tmp) + 2) = nmo - (homo + gw_corr_lev_virt)
@ -202,27 +202,23 @@ 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_MO)])
pdims = [0, 0, 0]
CALL mp_dims_create(para_env%num_pe, pdims)
! we iterate over MO blocks for saving memory during contraction, thus we should not parallelize over MO dimension
pdims = [pdims(1), pdims(2)*pdims(3), 1]
CALL dbcsr_t_pgrid_create(para_env%group, pdims, pgrid_MO, &
tensor_dims=[SIZE(sizes_RI_split), SIZE(sizes_AO_split), SIZE(sizes_MO)])
tensor_dims=[SIZE(sizes_RI_split), SIZE(sizes_AO_split), 1])
pdims_2d = 0
CALL dbcsr_t_pgrid_create(para_env%group, pdims_2d, pgrid_2d, &
tensor_dims=[SIZE(sizes_AO_split), SIZE(sizes_MO)])
tensor_dims=[SIZE(sizes_AO_split), 1])
CALL create_3c_tensor(t_3c_overl_int_ao_ao, dist1, dist2, dist3, pgrid_AO, &
CALL create_3c_tensor(t_3c_overl_int_ao_ao, dist1, dist2, dist3, pgrid_MO, &
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_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)")
DEALLOCATE (dist1, dist2, dist3)
@ -234,7 +230,6 @@ 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)")
@ -263,7 +258,7 @@ CONTAINS
pdims = 0
CALL dbcsr_t_pgrid_create(para_env%group, pdims, pgrid_ic, &
tensor_dims=[SIZE(sizes_RI_split), SIZE(sizes_MO), SIZE(sizes_MO)])
tensor_dims=[SIZE(sizes_RI_split), nmo_blk_gw, nmo_blk_gw])
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)")