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Migrate from DBCSR tensors to DBT
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@oschuett
oschuett committed Jan 17, 2022
1 parent 0410ae8 commit be4ecb1
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Showing 18 changed files with 1,759 additions and 1,780 deletions.
1 change: 1 addition & 0 deletions src/PACKAGE
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Original file line number Diff line number Diff line change
Expand Up @@ -21,6 +21,7 @@
"arnoldi",
"grid",
"dbm",
"dbt",
],
"implicit": "INIT_METADYN|META_FORCE_CALCULATION|plumed_f_installed|plumed_f_gcreate|plumed_f_gcmd",
}
1,634 changes: 815 additions & 819 deletions src/hfx_ri.F
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106 changes: 53 additions & 53 deletions src/hfx_types.F
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Original file line number Diff line number Diff line change
Expand Up @@ -37,10 +37,10 @@ MODULE hfx_types
debug_print_level
USE cp_para_types, ONLY: cp_para_env_type
USE cp_units, ONLY: cp_unit_from_cp2k
USE dbcsr_tensor_api, ONLY: &
dbcsr_t_create, dbcsr_t_default_distvec, dbcsr_t_destroy, dbcsr_t_distribution_destroy, &
dbcsr_t_distribution_new, dbcsr_t_distribution_type, dbcsr_t_mp_dims_create, &
dbcsr_t_pgrid_create, dbcsr_t_pgrid_destroy, dbcsr_t_pgrid_type, dbcsr_t_type
USE dbt_api, ONLY: &
dbt_create, dbt_default_distvec, dbt_destroy, dbt_distribution_destroy, &
dbt_distribution_new, dbt_distribution_type, dbt_mp_dims_create, dbt_pgrid_create, &
dbt_pgrid_destroy, dbt_pgrid_type, dbt_type
USE hfx_helpers, ONLY: count_cells_perd,&
next_image_cell_perd
USE input_constants, ONLY: &
Expand Down Expand Up @@ -385,12 +385,12 @@ MODULE hfx_types
LOGICAL :: same_op ! whether RI operator is same as HF potential

! default process grid used for 3c tensors
TYPE(dbcsr_t_pgrid_type), POINTER :: pgrid => NULL()
TYPE(dbcsr_t_pgrid_type), POINTER :: pgrid_2d => NULL()
TYPE(dbt_pgrid_type), POINTER :: pgrid => NULL()
TYPE(dbt_pgrid_type), POINTER :: pgrid_2d => NULL()

! distributions for (RI | AO AO) 3c integral tensor (non split)
TYPE(distribution_3d_type) :: dist_3d
TYPE(dbcsr_t_distribution_type) :: dist
TYPE(dbt_distribution_type) :: dist

! MO localization
TYPE(qs_loc_env_new_type), POINTER :: qs_loc_env => NULL()
Expand All @@ -401,33 +401,33 @@ MODULE hfx_types
INTEGER, DIMENSION(:), ALLOCATABLE :: bsizes_RI, bsizes_AO, bsizes_RI_split, bsizes_AO_split, &
bsizes_RI_fit, bsizes_AO_fit

! Note: changed static DIMENSION(1,1) of dbcsr_t_type to allocatables as workaround for gfortran 8.3.0,
! Note: changed static DIMENSION(1,1) of dbt_type to allocatables as workaround for gfortran 8.3.0,
! with static dimension gfortran gets stuck during compilation

! 2c tensors in (RI | RI) format for forces
TYPE(dbcsr_t_type), DIMENSION(:, :), ALLOCATABLE :: t_2c_inv
TYPE(dbcsr_t_type), DIMENSION(:, :), ALLOCATABLE :: t_2c_pot
TYPE(dbt_type), DIMENSION(:, :), ALLOCATABLE :: t_2c_inv
TYPE(dbt_type), DIMENSION(:, :), ALLOCATABLE :: t_2c_pot

! 2c tensor in (RI | RI) format for contraction
TYPE(dbcsr_t_type), DIMENSION(:, :), ALLOCATABLE :: t_2c_int
TYPE(dbt_type), DIMENSION(:, :), ALLOCATABLE :: t_2c_int

! 3c integral tensor in (AO RI | AO) format for contraction
TYPE(dbcsr_t_type), DIMENSION(:, :), ALLOCATABLE :: t_3c_int_ctr_1
TYPE(dbt_type), DIMENSION(:, :), ALLOCATABLE :: t_3c_int_ctr_1
TYPE(block_ind_type), DIMENSION(:, :), ALLOCATABLE :: blk_indices
TYPE(dbcsr_t_pgrid_type), POINTER :: pgrid_1 => NULL()
TYPE(dbt_pgrid_type), POINTER :: pgrid_1 => NULL()

! 3c integral tensor in ( AO | RI AO) (MO) or (AO RI | AO) (RHO) format for contraction
TYPE(dbcsr_t_type), DIMENSION(:, :), ALLOCATABLE :: t_3c_int_ctr_2
TYPE(dbcsr_t_pgrid_type), POINTER :: pgrid_2 => NULL()
TYPE(dbt_type), DIMENSION(:, :), ALLOCATABLE :: t_3c_int_ctr_2
TYPE(dbt_pgrid_type), POINTER :: pgrid_2 => NULL()

! 3c integral tensor in ( RI | AO AO ) format for contraction
TYPE(dbcsr_t_type), DIMENSION(:, :), ALLOCATABLE :: t_3c_int_ctr_3
TYPE(dbt_type), DIMENSION(:, :), ALLOCATABLE :: t_3c_int_ctr_3

! 3c integral tensor in (RI | MO AO ) format for contraction
TYPE(dbcsr_t_type), DIMENSION(:, :, :), ALLOCATABLE :: t_3c_int_mo
TYPE(dbcsr_t_type), DIMENSION(:, :, :), ALLOCATABLE :: t_3c_ctr_RI
TYPE(dbcsr_t_type), DIMENSION(:, :, :), ALLOCATABLE :: t_3c_ctr_KS
TYPE(dbcsr_t_type), DIMENSION(:, :, :), ALLOCATABLE :: t_3c_ctr_KS_copy
TYPE(dbt_type), DIMENSION(:, :, :), ALLOCATABLE :: t_3c_int_mo
TYPE(dbt_type), DIMENSION(:, :, :), ALLOCATABLE :: t_3c_ctr_RI
TYPE(dbt_type), DIMENSION(:, :, :), ALLOCATABLE :: t_3c_ctr_KS
TYPE(dbt_type), DIMENSION(:, :, :), ALLOCATABLE :: t_3c_ctr_KS_copy

! optional: sections for output handling
! alternatively set unit_nr_dbcsr (for logging tensor operations) and unit_nr (for general
Expand Down Expand Up @@ -1244,23 +1244,23 @@ SUBROUTINE hfx_ri_init(ri_data, qs_kind_set, particle_set, atomic_kind_set, para
ALLOCATE (dist_RI(natom))
ALLOCATE (dist_AO_1(natom))
ALLOCATE (dist_AO_2(natom))
CALL dbcsr_t_default_distvec(natom, pdims(1), ri_data%bsizes_RI, dist_RI)
CALL dbcsr_t_default_distvec(natom, pdims(2), ri_data%bsizes_AO, dist_AO_1)
CALL dbcsr_t_default_distvec(natom, pdims(3), ri_data%bsizes_AO, dist_AO_2)
CALL dbt_default_distvec(natom, pdims(1), ri_data%bsizes_RI, dist_RI)
CALL dbt_default_distvec(natom, pdims(2), ri_data%bsizes_AO, dist_AO_1)
CALL dbt_default_distvec(natom, pdims(3), ri_data%bsizes_AO, dist_AO_2)
CALL distribution_3d_create(dist_3d, dist_RI, dist_ao_1, dist_ao_2, nkind, particle_set, &
mp_comm_3d, own_comm=.TRUE.)

ALLOCATE (ri_data%pgrid)
CALL dbcsr_t_pgrid_create(para_env%group, pdims, ri_data%pgrid)
CALL dbt_pgrid_create(para_env%group, pdims, ri_data%pgrid)

ALLOCATE (ri_data%pgrid_2d)
pdims_2d = 0
CALL dbcsr_t_pgrid_create(para_env%group, pdims_2d, ri_data%pgrid_2d)
CALL dbt_pgrid_create(para_env%group, pdims_2d, ri_data%pgrid_2d)

ri_data%dist_3d = dist_3d

CALL dbcsr_t_distribution_new(ri_data%dist, ri_data%pgrid, &
dist_RI, dist_AO_1, dist_AO_2)
CALL dbt_distribution_new(ri_data%dist, ri_data%pgrid, &
dist_RI, dist_AO_1, dist_AO_2)

DEALLOCATE (dist_AO_1, dist_AO_2, dist_RI)

Expand Down Expand Up @@ -1293,13 +1293,13 @@ SUBROUTINE hfx_ri_init(ri_data, qs_kind_set, particle_set, atomic_kind_set, para
ALLOCATE (ri_data%pgrid_2)
pdims = 0

CALL dbcsr_t_mp_dims_create(nproc, pdims, [SIZE(ri_data%bsizes_AO_split), SIZE(ri_data%bsizes_RI_split), &
SIZE(ri_data%bsizes_AO_split)])
CALL dbt_mp_dims_create(nproc, pdims, [SIZE(ri_data%bsizes_AO_split), SIZE(ri_data%bsizes_RI_split), &
SIZE(ri_data%bsizes_AO_split)])

CALL dbcsr_t_pgrid_create(para_env%group, pdims, ri_data%pgrid_1)
CALL dbt_pgrid_create(para_env%group, pdims, ri_data%pgrid_1)

pdims = pdims([2, 1, 3])
CALL dbcsr_t_pgrid_create(para_env%group, pdims, ri_data%pgrid_2)
CALL dbt_pgrid_create(para_env%group, pdims, ri_data%pgrid_2)

ALLOCATE (ri_data%t_3c_int_ctr_1(1, 1))
CALL create_3c_tensor(ri_data%t_3c_int_ctr_1(1, 1), dist1, dist2, dist3, &
Expand Down Expand Up @@ -1339,7 +1339,7 @@ SUBROUTINE hfx_ri_init(ri_data, qs_kind_set, particle_set, atomic_kind_set, para
CALL create_2c_tensor(ri_data%t_2c_int(1, 1), dist1, dist2, ri_data%pgrid_2d, &
ri_data%bsizes_RI_fit, ri_data%bsizes_RI_fit, &
name="(RI | RI)")
CALL dbcsr_t_create(ri_data%t_2c_int(1, 1), ri_data%t_2c_int(2, 1))
CALL dbt_create(ri_data%t_2c_int(1, 1), ri_data%t_2c_int(2, 1))

DEALLOCATE (dist1, dist2)

Expand All @@ -1359,12 +1359,12 @@ SUBROUTINE hfx_ri_init(ri_data, qs_kind_set, particle_set, atomic_kind_set, para
MO_dim = (MO_dim - 1)/ri_data%max_bsize_MO + 1

pdims = 0
CALL dbcsr_t_mp_dims_create(nproc, pdims, [SIZE(ri_data%bsizes_AO_split), SIZE(ri_data%bsizes_RI_split), MO_dim])
CALL dbt_mp_dims_create(nproc, pdims, [SIZE(ri_data%bsizes_AO_split), SIZE(ri_data%bsizes_RI_split), MO_dim])

CALL dbcsr_t_pgrid_create(para_env%group, pdims, ri_data%pgrid_1)
CALL dbt_pgrid_create(para_env%group, pdims, ri_data%pgrid_1)

pdims = pdims([3, 2, 1])
CALL dbcsr_t_pgrid_create(para_env%group, pdims, ri_data%pgrid_2)
CALL dbt_pgrid_create(para_env%group, pdims, ri_data%pgrid_2)

CALL create_3c_tensor(ri_data%t_3c_int_ctr_1(1, 1), dist1, dist2, dist3, &
ri_data%pgrid_1, ri_data%bsizes_AO_split, ri_data%bsizes_RI_split, ri_data%bsizes_AO_split, &
Expand Down Expand Up @@ -1441,24 +1441,24 @@ SUBROUTINE hfx_ri_release(ri_data, write_stats)
IF (my_write_stats) CALL hfx_ri_write_stats(ri_data)

IF (ASSOCIATED(ri_data%pgrid)) THEN
CALL dbcsr_t_pgrid_destroy(ri_data%pgrid)
CALL dbt_pgrid_destroy(ri_data%pgrid)
DEALLOCATE (ri_data%pgrid)
END IF
IF (ASSOCIATED(ri_data%pgrid_1)) THEN
CALL dbcsr_t_pgrid_destroy(ri_data%pgrid_1)
CALL dbt_pgrid_destroy(ri_data%pgrid_1)
DEALLOCATE (ri_data%pgrid_1)
END IF
IF (ASSOCIATED(ri_data%pgrid_2)) THEN
CALL dbcsr_t_pgrid_destroy(ri_data%pgrid_2)
CALL dbt_pgrid_destroy(ri_data%pgrid_2)
DEALLOCATE (ri_data%pgrid_2)
END IF
IF (ASSOCIATED(ri_data%pgrid_2d)) THEN
CALL dbcsr_t_pgrid_destroy(ri_data%pgrid_2d)
CALL dbt_pgrid_destroy(ri_data%pgrid_2d)
DEALLOCATE (ri_data%pgrid_2d)
END IF

CALL distribution_3d_destroy(ri_data%dist_3d)
CALL dbcsr_t_distribution_destroy(ri_data%dist)
CALL dbt_distribution_destroy(ri_data%dist)

DEALLOCATE (ri_data%bsizes_RI)
DEALLOCATE (ri_data%bsizes_AO)
Expand All @@ -1473,13 +1473,13 @@ SUBROUTINE hfx_ri_release(ri_data, write_stats)
CALL dealloc_containers(ri_data%store_3c(i_mem, j_mem), unused)
END DO
END DO
CALL dbcsr_t_destroy(ri_data%t_3c_int_ctr_1(1, 1))
CALL dbt_destroy(ri_data%t_3c_int_ctr_1(1, 1))
DEALLOCATE (ri_data%t_3c_int_ctr_1)
CALL dbcsr_t_destroy(ri_data%t_3c_int_ctr_2(1, 1))
CALL dbt_destroy(ri_data%t_3c_int_ctr_2(1, 1))
DEALLOCATE (ri_data%t_3c_int_ctr_2)
CALL dbcsr_t_destroy(ri_data%t_3c_int_ctr_3(1, 1))
CALL dbt_destroy(ri_data%t_3c_int_ctr_3(1, 1))
DEALLOCATE (ri_data%t_3c_int_ctr_3)
CALL dbcsr_t_destroy(ri_data%t_2c_int(1, 1))
CALL dbt_destroy(ri_data%t_2c_int(1, 1))
DEALLOCATE (ri_data%t_2c_int)
DEALLOCATE (ri_data%starts_array_mem_block, ri_data%ends_array_mem_block, &
ri_data%starts_array_mem, ri_data%ends_array_mem)
Expand All @@ -1489,19 +1489,19 @@ SUBROUTINE hfx_ri_release(ri_data, write_stats)
DEALLOCATE (ri_data%blk_indices)
DEALLOCATE (ri_data%store_3c)
ELSEIF (ri_data%flavor == ri_mo) THEN
CALL dbcsr_t_destroy(ri_data%t_3c_int_ctr_1(1, 1))
CALL dbcsr_t_destroy(ri_data%t_3c_int_ctr_2(1, 1))
CALL dbt_destroy(ri_data%t_3c_int_ctr_1(1, 1))
CALL dbt_destroy(ri_data%t_3c_int_ctr_2(1, 1))
DEALLOCATE (ri_data%t_3c_int_ctr_1)
DEALLOCATE (ri_data%t_3c_int_ctr_2)

DO ispin = 1, SIZE(ri_data%t_3c_int_mo, 1)
CALL dbcsr_t_destroy(ri_data%t_3c_int_mo(ispin, 1, 1))
CALL dbcsr_t_destroy(ri_data%t_3c_ctr_RI(ispin, 1, 1))
CALL dbcsr_t_destroy(ri_data%t_3c_ctr_KS(ispin, 1, 1))
CALL dbcsr_t_destroy(ri_data%t_3c_ctr_KS_copy(ispin, 1, 1))
CALL dbt_destroy(ri_data%t_3c_int_mo(ispin, 1, 1))
CALL dbt_destroy(ri_data%t_3c_ctr_RI(ispin, 1, 1))
CALL dbt_destroy(ri_data%t_3c_ctr_KS(ispin, 1, 1))
CALL dbt_destroy(ri_data%t_3c_ctr_KS_copy(ispin, 1, 1))
END DO
DO ispin = 1, 2
CALL dbcsr_t_destroy(ri_data%t_2c_int(ispin, 1))
CALL dbt_destroy(ri_data%t_2c_int(ispin, 1))
END DO
DEALLOCATE (ri_data%t_2c_int)
DEALLOCATE (ri_data%t_3c_int_mo)
Expand All @@ -1510,9 +1510,9 @@ SUBROUTINE hfx_ri_release(ri_data, write_stats)
DEALLOCATE (ri_data%t_3c_ctr_KS_copy)
END IF

CALL dbcsr_t_destroy(ri_data%t_2c_inv(1, 1))
CALL dbt_destroy(ri_data%t_2c_inv(1, 1))
DEALLOCATE (ri_data%t_2c_inv)
CALL dbcsr_t_destroy(ri_data%t_2c_pot(1, 1))
CALL dbt_destroy(ri_data%t_2c_pot(1, 1))
DEALLOCATE (ri_data%t_2c_pot)

CALL timestop(handle)
Expand Down
6 changes: 3 additions & 3 deletions src/mp2_gpw.F
View file
Original file line number Diff line number Diff line change
Expand Up @@ -43,7 +43,7 @@ MODULE mp2_gpw
dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, &
dbcsr_p_type, dbcsr_release, dbcsr_reserve_all_blocks, dbcsr_type, dbcsr_type_no_symmetry, &
dbcsr_type_real_default, dbcsr_type_symmetric
USE dbcsr_tensor_api, ONLY: dbcsr_t_type
USE dbt_api, ONLY: dbt_type
USE distribution_1d_types, ONLY: distribution_1d_release,&
distribution_1d_type
USE distribution_2d_types, ONLY: distribution_2d_release,&
Expand Down Expand Up @@ -171,8 +171,8 @@ SUBROUTINE mp2_gpw_main(qs_env, mp2_env, Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T
mo_coeff_v
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_kp
TYPE(dbcsr_t_type) :: t_3c_M
TYPE(dbcsr_t_type), ALLOCATABLE, DIMENSION(:, :) :: t_3c_O
TYPE(dbt_type) :: t_3c_M
TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :) :: t_3c_O
TYPE(dft_control_type), POINTER :: dft_control
TYPE(group_dist_d1_type) :: gd_array, gd_B_all, gd_B_occ_bse, &
gd_B_virt_bse
Expand Down

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