15 USE dbcsr_api,
ONLY: dbcsr_distribution_get,&
16 dbcsr_distribution_type,&
18 dbcsr_nblkcols_total,&
36 #include "./base/base_uses.f90"
44 CHARACTER(len=*),
PARAMETER,
PRIVATE :: moduleN =
'qs_fb_distribution_methods'
53 TYPE fb_distribution_element
56 END TYPE fb_distribution_element
65 TYPE fb_distribution_list
66 TYPE(fb_distribution_element),
DIMENSION(:),
POINTER :: list => null()
69 END TYPE fb_distribution_list
87 TYPE fb_preferred_procs_list
88 INTEGER,
DIMENSION(:),
POINTER :: list => null()
90 END TYPE fb_preferred_procs_list
94 INTEGER,
PARAMETER,
PRIVATE :: ENLARGE_RATIO = 1
95 INTEGER,
PARAMETER,
PRIVATE :: REDUCE_RATIO = 3
96 INTEGER,
PARAMETER,
PRIVATE :: EXPAND_FACTOR = 2
97 INTEGER,
PARAMETER,
PRIVATE :: SHRINK_FACTOR = 2
99 INTERFACE fb_distribution_remove
100 MODULE PROCEDURE fb_distribution_remove_ind, &
101 fb_distribution_remove_el
102 END INTERFACE fb_distribution_remove
104 INTERFACE fb_distribution_move
105 MODULE PROCEDURE fb_distribution_move_ind, &
106 fb_distribution_move_el
107 END INTERFACE fb_distribution_move
121 TYPE(fb_env_obj),
INTENT(INOUT) :: fb_env
122 TYPE(qs_environment_type),
POINTER :: qs_env
123 TYPE(section_vals_type),
POINTER :: scf_section
125 CHARACTER(len=*),
PARAMETER :: routinen =
'fb_distribution_build'
127 INTEGER :: handle, i_common_set, iatom, ii, ipe, lb, lowest_cost_ind, my_pe, n_common_sets, &
128 natoms, nhalo_atoms, nkinds, nprocs, owner_id_in_halo, pref_pe, ub
129 INTEGER,
ALLOCATABLE,
DIMENSION(:) :: common_set_ids, local_atoms_all, &
130 local_atoms_sizes, local_atoms_starts, &
131 pe, pos_in_preferred_list
132 INTEGER,
DIMENSION(:),
POINTER :: halo_atoms, local_atoms
133 LOGICAL :: acceptable_move, move_happened
134 REAL(kind=
dp) :: average_cost
135 REAL(kind=
dp),
ALLOCATABLE,
DIMENSION(:) :: cost_per_atom, cost_per_proc
136 REAL(kind=
dp),
ALLOCATABLE,
DIMENSION(:, :) :: pair_radii
137 REAL(kind=
dp),
DIMENSION(:),
POINTER :: rcut
138 TYPE(cell_type),
POINTER :: cell
139 TYPE(dbcsr_p_type),
DIMENSION(:),
POINTER :: mat_ks
140 TYPE(fb_atomic_halo_obj) :: atomic_halo
141 TYPE(fb_distribution_element) :: element
142 TYPE(fb_distribution_list),
ALLOCATABLE, &
144 TYPE(fb_preferred_procs_list),
ALLOCATABLE, &
145 DIMENSION(:) :: preferred_procs_set
146 TYPE(mp_para_env_type),
POINTER :: para_env
147 TYPE(particle_type),
DIMENSION(:),
POINTER :: particle_set
148 TYPE(qs_kind_type),
DIMENSION(:),
POINTER :: qs_kind_set
150 CALL timeset(routinen, handle)
152 NULLIFY (mat_ks, rcut, cell, para_env, particle_set, qs_kind_set, &
153 halo_atoms, local_atoms)
161 particle_set=particle_set, &
162 qs_kind_set=qs_kind_set, &
167 nprocs = para_env%num_pe
168 my_pe = para_env%mepos + 1
171 ALLOCATE (pair_radii(nkinds, nkinds))
174 ALLOCATE (cost_per_atom(natoms))
186 natoms=nhalo_atoms, &
187 halo_atoms=halo_atoms)
191 DEALLOCATE (pair_radii)
195 ALLOCATE (preferred_procs_set(natoms))
196 ALLOCATE (common_set_ids(natoms))
197 CALL fb_build_preferred_procs(mat_ks(1)%matrix, &
199 preferred_procs_set, &
206 ALLOCATE (dist(nprocs))
208 CALL fb_distribution_init(dist=dist(ipe))
210 ALLOCATE (pos_in_preferred_list(n_common_sets))
211 pos_in_preferred_list(:) = 0
214 element%cost = cost_per_atom(iatom)
215 i_common_set = common_set_ids(iatom)
216 pos_in_preferred_list(i_common_set) = &
217 mod(pos_in_preferred_list(i_common_set), &
218 preferred_procs_set(iatom)%nprocs) + 1
219 ipe = preferred_procs_set(iatom)%list(pos_in_preferred_list(i_common_set))
220 CALL fb_distribution_add(dist(ipe), element)
223 DEALLOCATE (pos_in_preferred_list)
224 DEALLOCATE (common_set_ids)
225 DEALLOCATE (cost_per_atom)
229 ALLOCATE (cost_per_proc(nprocs))
231 cost_per_proc(ipe) = dist(ipe)%cost
233 ALLOCATE (pe(nprocs))
234 CALL sort(cost_per_proc, nprocs, pe)
240 average_cost = sum(cost_per_proc)/real(nprocs,
dp)
242 DEALLOCATE (cost_per_proc)
253 DO ipe = nprocs, 1, -1
254 redistribute:
DO WHILE (dist(pe(ipe))%cost .GT. average_cost)
255 iatom = dist(pe(ipe))%list(lowest_cost_ind)%id
256 move_happened = .false.
258 preferred:
DO ii = 1, preferred_procs_set(iatom)%nprocs
259 pref_pe = preferred_procs_set(iatom)%list(ii)
261 fb_distribution_acceptable_move(dist(pe(ipe)), &
262 dist(pe(ipe))%list(lowest_cost_ind), &
265 IF ((pref_pe .NE. pe(ipe)) .AND. acceptable_move)
THEN
266 CALL fb_distribution_move(dist(pe(ipe)), &
269 move_happened = .true.
277 IF (.NOT. move_happened)
THEN
279 next_in_line:
DO ii = 1, nprocs
281 fb_distribution_acceptable_move(dist(pe(ipe)), &
282 dist(pe(ipe))%list(lowest_cost_ind), &
285 IF ((pe(ii) .NE. pe(ipe)) .AND. acceptable_move)
THEN
286 CALL fb_distribution_move(dist(pe(ipe)), &
289 move_happened = .true.
299 IF (.NOT. move_happened)
THEN
306 DO ii = 1,
SIZE(preferred_procs_set)
307 CALL fb_preferred_procs_list_release(preferred_procs_set(ii))
309 DEALLOCATE (preferred_procs_set)
312 ALLOCATE (local_atoms_all(natoms))
313 ALLOCATE (local_atoms_starts(nprocs))
314 ALLOCATE (local_atoms_sizes(nprocs))
315 CALL fb_distribution_to_local_atoms(dist, &
317 local_atoms_starts, &
319 ALLOCATE (local_atoms(local_atoms_sizes(my_pe)))
320 lb = local_atoms_starts(my_pe)
321 ub = local_atoms_starts(my_pe) + local_atoms_sizes(my_pe) - 1
322 local_atoms(1:local_atoms_sizes(my_pe)) = local_atoms_all(lb:ub)
324 local_atoms=local_atoms, &
325 nlocal_atoms=local_atoms_sizes(my_pe))
328 CALL fb_distribution_write_info(dist, scf_section)
330 DEALLOCATE (local_atoms_all)
331 DEALLOCATE (local_atoms_starts)
332 DEALLOCATE (local_atoms_sizes)
333 DO ipe = 1,
SIZE(dist)
334 CALL fb_distribution_release(dist(ipe))
338 CALL timestop(handle)
353 PURE FUNCTION fb_distribution_acceptable_move(dist_from, &
358 TYPE(fb_distribution_list),
INTENT(IN) :: dist_from
359 TYPE(fb_distribution_element),
INTENT(IN) :: element
360 TYPE(fb_distribution_list),
INTENT(IN) :: dist_to
361 REAL(kind=
dp),
INTENT(IN) :: threshold
362 LOGICAL :: acceptable
364 acceptable = (dist_to%cost + element%cost .LT. dist_from%cost) .AND. &
365 (dist_to%cost .LT. threshold)
366 END FUNCTION fb_distribution_acceptable_move
374 SUBROUTINE fb_distribution_write_info(dist_set, scf_section)
375 TYPE(fb_distribution_list),
DIMENSION(:), &
376 INTENT(IN) :: dist_set
377 TYPE(section_vals_type),
POINTER :: scf_section
379 INTEGER :: ii, max_natoms, min_natoms, natoms, &
381 REAL(kind=
dp) :: ave_cost, ave_natoms, max_cost, &
383 TYPE(cp_logger_type),
POINTER :: logger
385 nprocs =
SIZE(dist_set)
389 natoms = natoms + dist_set(ii)%nelements
390 total_cost = total_cost + dist_set(ii)%cost
392 ave_natoms = real(natoms,
dp)/real(nprocs,
dp)
393 ave_cost = total_cost/real(nprocs,
dp)
397 max_natoms = max(max_natoms, dist_set(ii)%nelements)
398 max_cost = max(max_cost, dist_set(ii)%cost)
401 min_cost = total_cost
403 min_natoms = min(min_natoms, dist_set(ii)%nelements)
404 min_cost = min(min_cost, dist_set(ii)%cost)
409 "PRINT%FILTER_MATRIX", &
412 IF (unit_nr > 0)
THEN
413 WRITE (unit=unit_nr, fmt=
"(/,A,I6,A)") &
414 " FILTER_MAT_DIAG| Load distribution across ", nprocs,
" processors:"
415 WRITE (unit=unit_nr, &
416 fmt=
"(A,T40,A,T55,A,T70,A,T85,A)") &
417 " FILTER_MAT_DIAG| ",
"Total",
"Average",
"Max",
"Min"
418 WRITE (unit=unit_nr, &
419 fmt=
"(A,T40,I12,T55,F12.1,T70,I12,T85,I10)") &
420 " FILTER_MAT_DIAG| Atomic Matrices", &
421 natoms, ave_natoms, max_natoms, min_natoms
422 WRITE (unit=unit_nr, &
423 fmt=
"(A,T40,D12.7,T55,D12.7,T70,D12.7,T85,D12.7)") &
424 " FILTER_MAT_DIAG| Cost*", &
425 total_cost, ave_cost, max_cost, min_cost
426 WRITE (unit=unit_nr, fmt=
"(A)") &
427 " FILTER_MAT_DIAG| (* cost is calculated as sum of cube of atomic matrix sizes)"
430 "PRINT%FILTER_MATRIX")
431 END SUBROUTINE fb_distribution_write_info
445 SUBROUTINE fb_build_preferred_procs(dbcsr_mat, &
447 preferred_procs_set, &
450 TYPE(dbcsr_type),
POINTER :: dbcsr_mat
451 INTEGER,
INTENT(IN) :: natoms
452 TYPE(fb_preferred_procs_list),
DIMENSION(:), &
453 INTENT(INOUT) :: preferred_procs_set
454 INTEGER,
DIMENSION(:),
INTENT(OUT) :: common_set_ids
455 INTEGER,
INTENT(OUT) :: n_common_sets
457 INTEGER :: icol, nprows, pcol, prow
458 INTEGER,
DIMENSION(:),
POINTER :: col_dist
459 INTEGER,
DIMENSION(:, :),
POINTER :: pgrid
461 TYPE(dbcsr_distribution_type) :: dbcsr_dist
463 check_ok = natoms .LE. dbcsr_nblkcols_total(dbcsr_mat)
465 check_ok =
SIZE(preferred_procs_set) .GE. natoms
467 check_ok =
SIZE(common_set_ids) .GE. natoms
470 CALL dbcsr_get_info(dbcsr_mat, distribution=dbcsr_dist, proc_col_dist=col_dist)
471 CALL dbcsr_distribution_get(dbcsr_dist, pgrid=pgrid, nprows=nprows, npcols=n_common_sets)
474 IF (
ASSOCIATED(preferred_procs_set(icol)%list))
THEN
475 DEALLOCATE (preferred_procs_set(icol)%list)
477 ALLOCATE (preferred_procs_set(icol)%list(nprows))
478 pcol = col_dist(icol)
480 DO prow = 0, nprows - 1
482 preferred_procs_set(icol)%list(prow + 1) = pgrid(prow, pcol) + 1
484 preferred_procs_set(icol)%nprocs = nprows
487 common_set_ids(:) = 0
488 common_set_ids(1:natoms) = col_dist(1:natoms) + 1
490 END SUBROUTINE fb_build_preferred_procs
497 SUBROUTINE fb_preferred_procs_list_release(preferred_procs_list)
498 TYPE(fb_preferred_procs_list),
INTENT(INOUT) :: preferred_procs_list
500 IF (
ASSOCIATED(preferred_procs_list%list))
THEN
501 DEALLOCATE (preferred_procs_list%list)
503 END SUBROUTINE fb_preferred_procs_list_release
516 SUBROUTINE fb_distribution_to_local_atoms(dist_set, &
518 local_atoms_starts, &
520 TYPE(fb_distribution_list),
DIMENSION(:), &
521 INTENT(IN) :: dist_set
522 INTEGER,
DIMENSION(:),
INTENT(OUT) :: local_atoms, local_atoms_starts, &
525 INTEGER :: iatom, ipe, n_procs, pos
528 n_procs =
SIZE(dist_set)
530 check_ok =
SIZE(local_atoms_starts) .GE. n_procs
532 check_ok =
SIZE(local_atoms_sizes) .GE. n_procs
536 local_atoms_starts(:) = 0
537 local_atoms_sizes(:) = 0
541 local_atoms_starts(ipe) = pos
542 DO iatom = 1, dist_set(ipe)%nelements
543 local_atoms(pos) = dist_set(ipe)%list(iatom)%id
545 local_atoms_sizes(ipe) = local_atoms_sizes(ipe) + 1
548 END SUBROUTINE fb_distribution_to_local_atoms
556 SUBROUTINE fb_distribution_init(dist, nmax)
557 TYPE(fb_distribution_list),
INTENT(INOUT) :: dist
558 INTEGER,
INTENT(IN),
OPTIONAL :: nmax
560 INTEGER :: ii, my_nmax
563 IF (
PRESENT(nmax)) my_nmax = nmax
564 IF (
ASSOCIATED(dist%list))
THEN
565 DEALLOCATE (dist%list)
568 IF (my_nmax .GT. 0)
THEN
569 ALLOCATE (dist%list(my_nmax))
570 DO ii = 1,
SIZE(dist%list)
572 dist%list(ii)%cost = 0.0_dp
577 END SUBROUTINE fb_distribution_init
585 SUBROUTINE fb_distribution_resize(dist, nmax)
586 TYPE(fb_distribution_list),
INTENT(INOUT) :: dist
587 INTEGER,
INTENT(IN) :: nmax
589 INTEGER :: ii, my_nmax
590 TYPE(fb_distribution_element),
DIMENSION(:), &
593 IF (.NOT.
ASSOCIATED(dist%list))
THEN
594 my_nmax = max(nmax, 1)
595 ALLOCATE (dist%list(my_nmax))
597 my_nmax = max(nmax, dist%nelements)
598 ALLOCATE (new_list(my_nmax))
599 DO ii = 1,
SIZE(new_list)
601 new_list(ii)%cost = 0.0_dp
603 DO ii = 1, dist%nelements
604 new_list(ii) = dist%list(ii)
606 DEALLOCATE (dist%list)
607 dist%list => new_list
609 END SUBROUTINE fb_distribution_resize
617 SUBROUTINE fb_distribution_add(dist, element)
618 TYPE(fb_distribution_list),
INTENT(INOUT) :: dist
619 TYPE(fb_distribution_element),
INTENT(IN) :: element
621 INTEGER :: ii, new_nelements, pos
623 new_nelements = dist%nelements + 1
626 IF (.NOT.
ASSOCIATED(dist%list))
THEN
627 CALL fb_distribution_resize(dist, new_nelements)
628 ELSE IF (new_nelements*enlarge_ratio .GT.
SIZE(dist%list))
THEN
629 CALL fb_distribution_resize(dist,
SIZE(dist%list)*expand_factor)
633 IF (new_nelements == 1)
THEN
634 dist%list(1) = element
636 pos = fb_distribution_find_slot(dist, element)
637 DO ii = dist%nelements, pos, -1
638 dist%list(ii + 1) = dist%list(ii)
640 dist%list(pos) = element
642 dist%nelements = new_nelements
643 dist%cost = dist%cost + element%cost
644 END SUBROUTINE fb_distribution_add
654 PURE FUNCTION fb_distribution_find_slot(dist, element)
RESULT(pos)
655 TYPE(fb_distribution_list),
INTENT(IN) :: dist
656 TYPE(fb_distribution_element),
INTENT(IN) :: element
659 INTEGER :: lower, middle, n, upper
662 IF (element%cost .LT. dist%list(1)%cost)
THEN
666 IF (element%cost .GE. dist%list(n)%cost)
THEN
672 DO WHILE ((upper - lower) .GT. 1)
673 middle = (lower + upper)/2
674 IF (element%cost .LT. dist%list(middle)%cost)
THEN
681 END FUNCTION fb_distribution_find_slot
689 SUBROUTINE fb_distribution_remove_ind(dist, pos)
690 TYPE(fb_distribution_list),
INTENT(INOUT) :: dist
691 INTEGER,
INTENT(IN) :: pos
696 check_ok = pos .GT. 0
698 IF (pos .LE. dist%nelements)
THEN
699 dist%cost = dist%cost - dist%list(pos)%cost
700 DO ii = pos, dist%nelements - 1
701 dist%list(ii) = dist%list(ii + 1)
703 dist%list(dist%nelements)%id = 0
704 dist%list(dist%nelements)%cost = 0.0_dp
705 dist%nelements = dist%nelements - 1
707 IF (dist%nelements*reduce_ratio .LT.
SIZE(dist%list))
THEN
708 CALL fb_distribution_resize(dist, dist%nelements/shrink_factor)
711 END SUBROUTINE fb_distribution_remove_ind
719 SUBROUTINE fb_distribution_remove_el(dist, element)
720 TYPE(fb_distribution_list),
INTENT(INOUT) :: dist
721 TYPE(fb_distribution_element),
INTENT(IN) :: element
725 pos = dist%nelements + 1
726 DO ii = 1, dist%nelements
727 IF (element%id == dist%list(ii)%id)
THEN
732 CALL fb_distribution_remove_ind(dist, pos)
733 END SUBROUTINE fb_distribution_remove_el
742 SUBROUTINE fb_distribution_move_ind(dist_from, pos, dist_to)
743 TYPE(fb_distribution_list),
INTENT(INOUT) :: dist_from
744 INTEGER,
INTENT(IN) :: pos
745 TYPE(fb_distribution_list),
INTENT(INOUT) :: dist_to
748 TYPE(fb_distribution_element) :: element
750 check_ok =
ASSOCIATED(dist_from%list)
752 check_ok = pos .LE. dist_from%nelements
754 element = dist_from%list(pos)
755 CALL fb_distribution_add(dist_to, element)
756 CALL fb_distribution_remove(dist_from, pos)
757 END SUBROUTINE fb_distribution_move_ind
766 SUBROUTINE fb_distribution_move_el(dist_from, element, dist_to)
767 TYPE(fb_distribution_list),
INTENT(INOUT) :: dist_from
768 TYPE(fb_distribution_element),
INTENT(IN) :: element
769 TYPE(fb_distribution_list),
INTENT(INOUT) :: dist_to
773 check_ok =
ASSOCIATED(dist_from%list)
775 CALL fb_distribution_add(dist_to, element)
776 CALL fb_distribution_remove(dist_from, element)
777 END SUBROUTINE fb_distribution_move_el
784 SUBROUTINE fb_distribution_release(dist)
785 TYPE(fb_distribution_list),
INTENT(INOUT) :: dist
787 IF (
ASSOCIATED(dist%list))
THEN
788 DEALLOCATE (dist%list)
790 END SUBROUTINE fb_distribution_release
Handles all functions related to the CELL.
various routines to log and control the output. The idea is that decisions about where to log should ...
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Defines the basic variable types.
integer, parameter, public dp
Interface to the message passing library MPI.
Define the data structure for the particle information.
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_RI_aux_kp, matrix_s, matrix_s_RI_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, WannierCentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
Get the QUICKSTEP environment.
real(kind=dp) function, public fb_atomic_halo_cost(atomic_halo, particle_set, qs_kind_set)
Estimates the computational cost with respect to the filter matrix calculation associated to an atomi...
subroutine, public fb_atomic_halo_build_halo_atoms(owner_atom, particle_set, cell, pair_radii, halo_atoms, nhalo_atoms, owner_id_in_halo)
Builds halo atoms for a given (owner) atom.
subroutine, public fb_atomic_halo_set(atomic_halo, owner_atom, owner_id_in_halo, natoms, nelectrons, halo_atoms, sorted, cost)
Sets attributes in a fb_atomic_halo object, one should only set the data content in a fb_atomic_halo ...
subroutine, public fb_atomic_halo_create(atomic_halo)
Creates and initialises an empty fb_atomic_halo object.
pure subroutine, public fb_build_pair_radii(rcut, nkinds, pair_radii)
Builds the required pair_radii array required for building the halo atoms from a given set of cut off...
subroutine, public fb_atomic_halo_nullify(atomic_halo)
Nullifies a fb_atomic_halo object, note that it does not release the original object....
subroutine, public fb_atomic_halo_release(atomic_halo)
Releases an fb_atomic_halo object.
subroutine, public fb_atomic_halo_init(atomic_halo)
Initialises an fb_atomic_halo object, and makes it empty.
subroutine, public fb_distribution_build(fb_env, qs_env, scf_section)
Build local atoms associated to filter matrix algorithm for each MPI process, trying to balance the l...
subroutine, public fb_env_get(fb_env, rcut, filter_temperature, auto_cutoff_scale, eps_default, atomic_halos, trial_fns, collective_com, local_atoms, nlocal_atoms)
method to get attributes from a given fb_env object
subroutine, public fb_env_set(fb_env, rcut, filter_temperature, auto_cutoff_scale, eps_default, atomic_halos, trial_fns, collective_com, local_atoms, nlocal_atoms)
method to set attributes from a given fb_env object
Define the quickstep kind type and their sub types.
All kind of helpful little routines.