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qs_tddfpt2_subgroups.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8MODULE qs_tddfpt2_subgroups
9 USE admm_types, ONLY: admm_type,&
10 get_admm_env
11 USE atomic_kind_types, ONLY: atomic_kind_type
12 USE basis_set_types, ONLY: get_gto_basis_set,&
13 gto_basis_set_type
14 USE cell_types, ONLY: cell_type
15 USE cp_blacs_env, ONLY: cp_blacs_env_create,&
16 cp_blacs_env_release,&
17 cp_blacs_env_type
18 USE cp_control_types, ONLY: dft_control_type,&
19 qs_control_type,&
20 tddfpt2_control_type
21 USE cp_dbcsr_api, ONLY: dbcsr_create,&
22 dbcsr_distribution_release,&
23 dbcsr_distribution_type,&
24 dbcsr_get_info,&
25 dbcsr_release,&
26 dbcsr_type
27 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
28 USE cp_dbcsr_operations, ONLY: cp_dbcsr_dist2d_to_dist
29 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
30 cp_fm_struct_release,&
31 cp_fm_struct_type
32 USE cp_fm_types, ONLY: cp_fm_copy_general,&
33 cp_fm_create,&
34 cp_fm_get_info,&
35 cp_fm_release,&
36 cp_fm_type
37 USE distribution_1d_types, ONLY: distribution_1d_type
38 USE distribution_2d_types, ONLY: distribution_2d_release,&
39 distribution_2d_type
40 USE distribution_methods, ONLY: distribute_molecules_2d
41 USE hartree_local_methods, ONLY: init_coulomb_local
42 USE hartree_local_types, ONLY: hartree_local_create,&
43 hartree_local_release,&
44 hartree_local_type
45 USE input_constants, ONLY: tddfpt_kernel_full,&
46 tddfpt_kernel_none,&
47 tddfpt_kernel_stda
48 USE input_section_types, ONLY: section_vals_type,&
49 section_vals_val_get
50 USE kinds, ONLY: default_string_length,&
51 dp
52 USE message_passing, ONLY: mp_para_env_release,&
53 mp_para_env_type
54 USE molecule_kind_types, ONLY: molecule_kind_type
55 USE molecule_types, ONLY: molecule_type
56 USE particle_types, ONLY: particle_type
57 USE pw_env_methods, ONLY: pw_env_create,&
58 pw_env_rebuild
59 USE pw_env_types, ONLY: pw_env_release,&
60 pw_env_retain,&
61 pw_env_type
62 USE pw_types, ONLY: pw_r3d_rs_type
63 USE qs_environment_types, ONLY: get_qs_env,&
64 qs_environment_type
65 USE qs_kind_types, ONLY: get_qs_kind,&
66 qs_kind_type
67 USE qs_ks_types, ONLY: qs_ks_env_type
68 USE qs_local_rho_types, ONLY: local_rho_set_create,&
69 local_rho_set_release,&
70 local_rho_type
71 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type,&
72 release_neighbor_list_sets
73 USE qs_neighbor_lists, ONLY: atom2d_build,&
74 atom2d_cleanup,&
75 build_neighbor_lists,&
76 local_atoms_type,&
77 pair_radius_setup
78 USE qs_rho0_ggrid, ONLY: rho0_s_grid_create
79 USE qs_rho0_methods, ONLY: init_rho0
80 USE qs_rho_atom_methods, ONLY: allocate_rho_atom_internals
81 USE task_list_methods, ONLY: generate_qs_task_list
82 USE task_list_types, ONLY: allocate_task_list,&
83 deallocate_task_list,&
84 task_list_type
85#include "./base/base_uses.f90"
86
87 IMPLICIT NONE
88
89 PRIVATE
90
91 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_tddfpt2_subgroups'
92 LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .true.
93
94 PUBLIC :: tddfpt_subgroup_env_type
95 PUBLIC :: tddfpt_sub_env_init, tddfpt_sub_env_release
96 PUBLIC :: tddfpt_dbcsr_create_by_dist, tddfpt_fm_replicate_across_subgroups
97
98! **************************************************************************************************
99!> \brief Parallel (sub)group environment.
100!> \par History
101!> * 01.2017 created [Sergey Chulkov]
102! **************************************************************************************************
103 TYPE tddfpt_subgroup_env_type
104 !> indicates that the global MPI communicator has been split into subgroups; if it is .FALSE.
105 !> certain components of the structure (blacs_env, para_env, admm_A, and mos_occ)
106 !> can still be accessed; in this case they simply point to the corresponding global variables
107 LOGICAL :: is_split = .false.
108 !> number of parallel groups
109 INTEGER :: ngroups = -1
110 !> group_distribution(0:ngroups-1) : a process with rank 'i' belongs to the parallel group
111 !> with index 'group_distribution(i)'
112 INTEGER, DIMENSION(:), ALLOCATABLE :: group_distribution
113 !> group-specific BLACS parallel environment
114 TYPE(cp_blacs_env_type), POINTER :: blacs_env => null()
115 !> group-specific MPI parallel environment
116 TYPE(mp_para_env_type), POINTER :: para_env => null()
117 !> (active) occupied MOs stored in a matrix form [nao x nmo_occ(spin)] distributed across processes
118 !> in the parallel group
119 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: mos_occ
120 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: mos_active
121 !> group-specific copy of the ADMM A matrix 'admm_type%A'
122 TYPE(cp_fm_type), POINTER :: admm_a => null()
123 !
124 !> indicates that a set of multi-grids has been allocated; if it is .FALSE. all the components
125 !> below point to the corresponding global variables and can be accessed
126 LOGICAL :: is_mgrid = .false.
127 !> group-specific DBCSR distribution
128 TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist => null()
129 !> group-specific two-dimensional distribution of pairs of particles
130 TYPE(distribution_2d_type), POINTER :: dist_2d => null()
131 !> group-specific plane wave environment
132 TYPE(pw_env_type), POINTER :: pw_env => null()
133 !> integration weights
134 TYPE(pw_r3d_rs_type), POINTER :: xcint_weights => null()
135 !> lists of neighbours in auxiliary and primary basis sets
136 TYPE(neighbor_list_set_p_type), &
137 DIMENSION(:), POINTER :: sab_aux_fit => null(), sab_orb => null()
138 !> task lists in auxiliary and primary basis sets
139 TYPE(task_list_type), POINTER :: task_list_aux_fit => null(), task_list_orb => null()
140 !> soft task lists in auxiliary and primary basis sets
141 TYPE(task_list_type), POINTER :: task_list_aux_fit_soft => null(), task_list_orb_soft => null()
142 !> GAPW local atomic grids
143 TYPE(hartree_local_type), POINTER :: hartree_local => null()
144 TYPE(local_rho_type), POINTER :: local_rho_set => null()
145 TYPE(local_rho_type), POINTER :: local_rho_set_admm => null()
146 END TYPE tddfpt_subgroup_env_type
147
148! **************************************************************************************************
149!> \brief Structure to save global multi-grid related parameters.
150!> \par History
151!> * 09.2016 created [Sergey Chulkov]
152!> * 01.2017 moved from qs_tddfpt2_methods [Sergey Chulkov]
153! **************************************************************************************************
154 TYPE mgrid_saved_parameters
155 !> create commensurate grids
156 LOGICAL :: commensurate_mgrids = .false.
157 !> create real-space grids
158 LOGICAL :: realspace_mgrids = .false.
159 !> do not perform load balancing
160 LOGICAL :: skip_load_balance = .false.
161 !> cutoff value at the finest grid level
162 REAL(kind=dp) :: cutoff = 0.0_dp
163 !> inverse scale factor
164 REAL(kind=dp) :: progression_factor = 0.0_dp
165 !> relative cutoff
166 REAL(kind=dp) :: relative_cutoff = 0.0_dp
167 !> list of explicitly given cutoff values
168 REAL(kind=dp), DIMENSION(:), POINTER :: e_cutoff => null()
169 END TYPE mgrid_saved_parameters
170
171CONTAINS
172
173! **************************************************************************************************
174!> \brief Split MPI communicator to create a set of parallel (sub)groups.
175!> \param sub_env parallel group environment (initialised on exit)
176!> \param qs_env Quickstep environment
177!> \param mos_occ ground state molecular orbitals in primary atomic basis set
178!> \param mos_active active ground state molecular orbitals in primary atomic basis set
179!> \param kernel Type of kernel (full/sTDA) that will be used
180!> \par History
181!> * 01.2017 (sub)group-related code has been moved here from the main subroutine tddfpt()
182!> [Sergey Chulkov]
183! **************************************************************************************************
184 SUBROUTINE tddfpt_sub_env_init(sub_env, qs_env, mos_occ, mos_active, kernel)
185 TYPE(tddfpt_subgroup_env_type), INTENT(out) :: sub_env
186 TYPE(qs_environment_type), POINTER :: qs_env
187 TYPE(cp_fm_type), DIMENSION(:), INTENT(in) :: mos_occ, mos_active
188 INTEGER, INTENT(in) :: kernel
189
190 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_sub_env_init'
191
192 INTEGER :: handle, ispin, nao, nao_aux, natom, &
193 nmo_active, nmo_occ, nspins
194 TYPE(admm_type), POINTER :: admm_env
195 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
196 TYPE(cp_blacs_env_type), POINTER :: blacs_env_global
197 TYPE(cp_fm_struct_type), POINTER :: fm_struct
198 TYPE(dft_control_type), POINTER :: dft_control
199 TYPE(mgrid_saved_parameters) :: mgrid_saved
200 TYPE(mp_para_env_type), POINTER :: para_env_global
201 TYPE(pw_env_type), POINTER :: pw_env_global
202 TYPE(pw_r3d_rs_type), POINTER :: weights
203 TYPE(qs_control_type), POINTER :: qs_control
204 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
205 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
206
207 CALL timeset(routinen, handle)
208
209 nspins = SIZE(mos_occ)
210
211 CALL get_qs_env(qs_env, blacs_env=blacs_env_global, dft_control=dft_control, &
212 para_env=para_env_global, pw_env=pw_env_global)
213
214 tddfpt_control => dft_control%tddfpt2_control
215 qs_control => dft_control%qs_control
216
217 ! ++ split mpi communicator if
218 ! a) the requested number of processors per group > 0
219 ! (means that the split has been requested explicitly), and
220 ! b) the number of subgroups is >= 2
221 sub_env%is_split = tddfpt_control%nprocs > 0 .AND. tddfpt_control%nprocs*2 <= para_env_global%num_pe
222
223 ALLOCATE (sub_env%mos_occ(nspins))
224 ALLOCATE (sub_env%mos_active(nspins))
225 NULLIFY (sub_env%admm_A)
226
227 CALL get_qs_env(qs_env, xcint_weights=weights)
228 sub_env%xcint_weights => weights
229 IF (sub_env%is_split .AND. ASSOCIATED(weights)) THEN
230 cpabort('subgroups and integration weights not compatible')
231 END IF
232
233 IF (sub_env%is_split) THEN
234 ALLOCATE (sub_env%group_distribution(0:para_env_global%num_pe - 1))
235
236 ALLOCATE (sub_env%para_env)
237 CALL sub_env%para_env%from_split(comm=para_env_global, ngroups=sub_env%ngroups, &
238 group_distribution=sub_env%group_distribution, subgroup_min_size=tddfpt_control%nprocs)
239
240 ! ++ create a new parallel environment based on the given sub-communicator)
241 NULLIFY (sub_env%blacs_env)
242
243 ! use the default (SQUARE) BLACS grid layout and non-repeatable BLACS collective operations
244 ! by omitting optional parameters 'blacs_grid_layout' and 'blacs_repeatable'.
245 ! Ideally we should take these parameters from the variables globenv%blacs_grid_layout and
246 ! globenv%blacs_repeatable, however the global environment is not available
247 ! from the subroutine 'qs_energies_properties'.
248 CALL cp_blacs_env_create(sub_env%blacs_env, sub_env%para_env)
249
250 NULLIFY (fm_struct)
251
252 DO ispin = 1, nspins
253 CALL cp_fm_get_info(mos_occ(ispin), nrow_global=nao, ncol_global=nmo_occ)
254 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nmo_occ, context=sub_env%blacs_env)
255 CALL cp_fm_create(sub_env%mos_occ(ispin), fm_struct)
256 CALL cp_fm_struct_release(fm_struct)
257 CALL tddfpt_fm_replicate_across_subgroups(fm_src=mos_occ(ispin), &
258 fm_dest_sub=sub_env%mos_occ(ispin), sub_env=sub_env)
259 END DO
260
261 DO ispin = 1, nspins
262 CALL cp_fm_get_info(mos_active(ispin), nrow_global=nao, ncol_global=nmo_active)
263 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nmo_active, context=sub_env%blacs_env)
264 CALL cp_fm_create(sub_env%mos_active(ispin), fm_struct)
265 CALL cp_fm_struct_release(fm_struct)
266 CALL tddfpt_fm_replicate_across_subgroups(fm_src=mos_active(ispin), &
267 fm_dest_sub=sub_env%mos_active(ispin), sub_env=sub_env)
268 END DO
269
270 IF (dft_control%do_admm) THEN
271 CALL get_qs_env(qs_env, admm_env=admm_env)
272 CALL cp_fm_get_info(admm_env%A, nrow_global=nao_aux, ncol_global=nao)
273 CALL cp_fm_struct_create(fm_struct, nrow_global=nao_aux, ncol_global=nao, context=sub_env%blacs_env)
274 ALLOCATE (sub_env%admm_A)
275 CALL cp_fm_create(sub_env%admm_A, fm_struct)
276 CALL cp_fm_struct_release(fm_struct)
277 CALL tddfpt_fm_replicate_across_subgroups(fm_src=admm_env%A, fm_dest_sub=sub_env%admm_A, sub_env=sub_env)
278 END IF
279 ELSE
280 CALL para_env_global%retain()
281 sub_env%para_env => para_env_global
282
283 CALL blacs_env_global%retain()
284 sub_env%blacs_env => blacs_env_global
285
286 sub_env%mos_occ(:) = mos_occ(:)
287 sub_env%mos_active(:) = mos_active(:)
288
289 IF (dft_control%do_admm) THEN
290 CALL get_qs_env(qs_env, admm_env=admm_env)
291 sub_env%admm_A => admm_env%A
292 END IF
293 END IF
294
295 IF (kernel == tddfpt_kernel_full) THEN
296 ! ++ allocate a new plane wave environment
297 sub_env%is_mgrid = sub_env%is_split .OR. tddfpt_control%mgrid_is_explicit
298
299 NULLIFY (sub_env%dbcsr_dist, sub_env%dist_2d)
300 NULLIFY (sub_env%sab_orb, sub_env%sab_aux_fit)
301 NULLIFY (sub_env%task_list_orb, sub_env%task_list_aux_fit)
302 NULLIFY (sub_env%task_list_orb_soft, sub_env%task_list_aux_fit_soft)
303
304 IF (sub_env%is_mgrid) THEN
305 IF (tddfpt_control%mgrid_is_explicit) THEN
306 CALL init_tddfpt_mgrid(qs_control, tddfpt_control, mgrid_saved)
307 END IF
308
309 IF (ASSOCIATED(weights)) THEN
310 cpabort('Redefining MGRID and integration weights not compatible')
311 END IF
312
313 NULLIFY (sub_env%pw_env)
314
315 CALL pw_env_create(sub_env%pw_env)
316 CALL pw_env_rebuild(sub_env%pw_env, qs_env, sub_env%para_env)
317
318 CALL tddfpt_build_distribution_2d(distribution_2d=sub_env%dist_2d, dbcsr_dist=sub_env%dbcsr_dist, &
319 blacs_env=sub_env%blacs_env, qs_env=qs_env)
320
321 CALL tddfpt_build_tasklist(task_list=sub_env%task_list_orb, sab=sub_env%sab_orb, basis_type="ORB", &
322 distribution_2d=sub_env%dist_2d, pw_env=sub_env%pw_env, qs_env=qs_env, &
323 skip_load_balance=qs_control%skip_load_balance_distributed, &
324 reorder_grid_ranks=.true.)
325
326 IF (qs_control%gapw .OR. qs_control%gapw_xc) THEN
327 CALL tddfpt_build_tasklist(task_list=sub_env%task_list_orb_soft, sab=sub_env%sab_orb, basis_type="ORB_SOFT", &
328 distribution_2d=sub_env%dist_2d, pw_env=sub_env%pw_env, qs_env=qs_env, &
329 skip_load_balance=qs_control%skip_load_balance_distributed, &
330 reorder_grid_ranks=.true.)
331 END IF
332
333 IF (dft_control%do_admm) THEN
334 CALL tddfpt_build_tasklist(task_list=sub_env%task_list_aux_fit, sab=sub_env%sab_aux_fit, &
335 basis_type="AUX_FIT", distribution_2d=sub_env%dist_2d, &
336 pw_env=sub_env%pw_env, qs_env=qs_env, &
337 skip_load_balance=qs_control%skip_load_balance_distributed, &
338 reorder_grid_ranks=.false.)
339 IF (qs_control%gapw .OR. qs_control%gapw_xc) THEN
340 CALL tddfpt_build_tasklist(task_list=sub_env%task_list_aux_fit_soft, sab=sub_env%sab_aux_fit, &
341 basis_type="AUX_FIT_SOFT", distribution_2d=sub_env%dist_2d, &
342 pw_env=sub_env%pw_env, qs_env=qs_env, &
343 skip_load_balance=qs_control%skip_load_balance_distributed, &
344 reorder_grid_ranks=.false.)
345 END IF
346 END IF
347
348 IF (tddfpt_control%mgrid_is_explicit) THEN
349 CALL restore_qs_mgrid(qs_control, mgrid_saved)
350 END IF
351 ELSE
352 CALL pw_env_retain(pw_env_global)
353 sub_env%pw_env => pw_env_global
354
355 CALL get_qs_env(qs_env, dbcsr_dist=sub_env%dbcsr_dist, &
356 sab_orb=sub_env%sab_orb, task_list=sub_env%task_list_orb)
357 IF (dft_control%do_admm) THEN
358 CALL get_admm_env(admm_env, sab_aux_fit=sub_env%sab_aux_fit, &
359 task_list_aux_fit=sub_env%task_list_aux_fit)
360 IF (qs_control%gapw .OR. qs_control%gapw_xc) THEN
361 sub_env%task_list_aux_fit_soft => admm_env%admm_gapw_env%task_list
362 END IF
363 END IF
364 IF (qs_control%gapw .OR. qs_control%gapw_xc) THEN
365 CALL get_qs_env(qs_env, task_list_soft=sub_env%task_list_orb_soft)
366 END IF
367 END IF
368
369 ! GAPW initializations
370 IF (dft_control%qs_control%gapw) THEN
371 CALL get_qs_env(qs_env, &
372 atomic_kind_set=atomic_kind_set, &
373 natom=natom, &
374 qs_kind_set=qs_kind_set)
375
376 CALL local_rho_set_create(sub_env%local_rho_set)
377 CALL allocate_rho_atom_internals(sub_env%local_rho_set%rho_atom_set, atomic_kind_set, &
378 qs_kind_set, dft_control, sub_env%para_env)
379
380 CALL init_rho0(sub_env%local_rho_set, qs_env, dft_control%qs_control%gapw_control, &
381 zcore=0.0_dp)
382 CALL rho0_s_grid_create(sub_env%pw_env, sub_env%local_rho_set%rho0_mpole)
383 CALL hartree_local_create(sub_env%hartree_local)
384 CALL init_coulomb_local(sub_env%hartree_local, natom)
385 ELSE IF (dft_control%qs_control%gapw_xc) THEN
386 CALL get_qs_env(qs_env, &
387 atomic_kind_set=atomic_kind_set, &
388 qs_kind_set=qs_kind_set)
389 CALL local_rho_set_create(sub_env%local_rho_set)
390 CALL allocate_rho_atom_internals(sub_env%local_rho_set%rho_atom_set, atomic_kind_set, &
391 qs_kind_set, dft_control, sub_env%para_env)
392 END IF
393
394 ! ADMM/GAPW
395 IF (dft_control%do_admm) THEN
396 IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
397 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set)
398 CALL local_rho_set_create(sub_env%local_rho_set_admm)
399 CALL allocate_rho_atom_internals(sub_env%local_rho_set_admm%rho_atom_set, atomic_kind_set, &
400 admm_env%admm_gapw_env%admm_kind_set, &
401 dft_control, sub_env%para_env)
402 END IF
403 END IF
404
405 ELSE IF (kernel == tddfpt_kernel_stda) THEN
406 sub_env%is_mgrid = .false.
407 NULLIFY (sub_env%dbcsr_dist, sub_env%dist_2d)
408 NULLIFY (sub_env%sab_orb, sub_env%sab_aux_fit)
409 NULLIFY (sub_env%task_list_orb, sub_env%task_list_orb_soft)
410 NULLIFY (sub_env%task_list_aux_fit, sub_env%task_list_aux_fit_soft)
411 NULLIFY (sub_env%pw_env)
412 IF (sub_env%is_split) THEN
413 cpabort('Subsys option not available')
414 ELSE
415 CALL get_qs_env(qs_env, dbcsr_dist=sub_env%dbcsr_dist, sab_orb=sub_env%sab_orb)
416 END IF
417 ELSE IF (kernel == tddfpt_kernel_none) THEN
418 sub_env%is_mgrid = .false.
419 NULLIFY (sub_env%dbcsr_dist, sub_env%dist_2d)
420 NULLIFY (sub_env%sab_orb, sub_env%sab_aux_fit)
421 NULLIFY (sub_env%task_list_orb, sub_env%task_list_orb_soft)
422 NULLIFY (sub_env%task_list_aux_fit, sub_env%task_list_aux_fit_soft)
423 NULLIFY (sub_env%pw_env)
424 IF (sub_env%is_split) THEN
425 cpabort('Subsys option not available')
426 ELSE
427 CALL get_qs_env(qs_env, dbcsr_dist=sub_env%dbcsr_dist, sab_orb=sub_env%sab_orb)
428 END IF
429 ELSE
430 cpabort("Unknown kernel type")
431 END IF
432
433 CALL timestop(handle)
434
435 END SUBROUTINE tddfpt_sub_env_init
436
437! **************************************************************************************************
438!> \brief Release parallel group environment
439!> \param sub_env parallel group environment (modified on exit)
440!> \par History
441!> * 01.2017 created [Sergey Chulkov]
442! **************************************************************************************************
443 SUBROUTINE tddfpt_sub_env_release(sub_env)
444 TYPE(tddfpt_subgroup_env_type), INTENT(inout) :: sub_env
445
446 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_sub_env_release'
447
448 INTEGER :: handle, i
449
450 CALL timeset(routinen, handle)
451
452 IF (sub_env%is_mgrid) THEN
453 IF (ASSOCIATED(sub_env%task_list_aux_fit)) THEN
454 CALL deallocate_task_list(sub_env%task_list_aux_fit)
455 END IF
456
457 IF (ASSOCIATED(sub_env%task_list_aux_fit_soft)) THEN
458 CALL deallocate_task_list(sub_env%task_list_aux_fit_soft)
459 END IF
460
461 IF (ASSOCIATED(sub_env%task_list_orb)) THEN
462 CALL deallocate_task_list(sub_env%task_list_orb)
463 END IF
464
465 IF (ASSOCIATED(sub_env%task_list_orb_soft)) THEN
466 CALL deallocate_task_list(sub_env%task_list_orb_soft)
467 END IF
468
469 CALL release_neighbor_list_sets(sub_env%sab_aux_fit)
470 CALL release_neighbor_list_sets(sub_env%sab_orb)
471
472 IF (ASSOCIATED(sub_env%dbcsr_dist)) THEN
473 CALL dbcsr_distribution_release(sub_env%dbcsr_dist)
474 DEALLOCATE (sub_env%dbcsr_dist)
475 END IF
476
477 IF (ASSOCIATED(sub_env%dist_2d)) THEN
478 CALL distribution_2d_release(sub_env%dist_2d)
479 END IF
480 END IF
481
482 ! GAPW
483 IF (ASSOCIATED(sub_env%local_rho_set)) THEN
484 CALL local_rho_set_release(sub_env%local_rho_set)
485 END IF
486 IF (ASSOCIATED(sub_env%hartree_local)) THEN
487 CALL hartree_local_release(sub_env%hartree_local)
488 END IF
489 IF (ASSOCIATED(sub_env%local_rho_set_admm)) THEN
490 CALL local_rho_set_release(sub_env%local_rho_set_admm)
491 END IF
492
493 ! if TDDFPT-specific plane-wave environment has not been requested,
494 ! the pointers sub_env%dbcsr_dist, sub_env%sab_*, and sub_env%task_list_*
495 ! point to the corresponding ground-state variables from qs_env
496 ! and should not be deallocated
497
498 CALL pw_env_release(sub_env%pw_env)
499
500 sub_env%is_mgrid = .false.
501
502 IF (sub_env%is_split .AND. ASSOCIATED(sub_env%admm_A)) THEN
503 CALL cp_fm_release(sub_env%admm_A)
504 DEALLOCATE (sub_env%admm_A)
505 NULLIFY (sub_env%admm_A)
506 END IF
507
508 IF (sub_env%is_split) THEN
509 DO i = SIZE(sub_env%mos_occ), 1, -1
510 CALL cp_fm_release(sub_env%mos_occ(i))
511 END DO
512 DO i = SIZE(sub_env%mos_active), 1, -1
513 CALL cp_fm_release(sub_env%mos_active(i))
514 END DO
515 END IF
516 DEALLOCATE (sub_env%mos_occ)
517 DEALLOCATE (sub_env%mos_active)
518
519 CALL cp_blacs_env_release(sub_env%blacs_env)
520 CALL mp_para_env_release(sub_env%para_env)
521
522 IF (ALLOCATED(sub_env%group_distribution)) THEN
523 DEALLOCATE (sub_env%group_distribution)
524 END IF
525
526 sub_env%is_split = .false.
527
528 CALL timestop(handle)
529
530 END SUBROUTINE tddfpt_sub_env_release
531
532! **************************************************************************************************
533!> \brief Replace the global multi-grid related parameters in qs_control by the ones given in the
534!> TDDFPT/MGRID subsection. The original parameters are stored into the 'mgrid_saved'
535!> variable.
536!> \param qs_control Quickstep control parameters (modified on exit)
537!> \param tddfpt_control TDDFPT control parameters
538!> \param mgrid_saved structure to hold global MGRID-related parameters (initialised on exit)
539!> \par History
540!> * 09.2016 created [Sergey Chulkov]
541!> * 01.2017 moved from qs_tddfpt2_methods [Sergey Chulkov]
542!> \note the code to build the 'e_cutoff' list was taken from the subroutine read_mgrid_section()
543! **************************************************************************************************
544 SUBROUTINE init_tddfpt_mgrid(qs_control, tddfpt_control, mgrid_saved)
545 TYPE(qs_control_type), POINTER :: qs_control
546 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
547 TYPE(mgrid_saved_parameters), INTENT(out) :: mgrid_saved
548
549 CHARACTER(LEN=*), PARAMETER :: routinen = 'init_tddfpt_mgrid'
550
551 INTEGER :: handle, igrid, ngrids
552
553 CALL timeset(routinen, handle)
554
555 ! ++ save global plane-wave grid parameters to the variable 'mgrid_saved'
556 mgrid_saved%commensurate_mgrids = qs_control%commensurate_mgrids
557 mgrid_saved%realspace_mgrids = qs_control%realspace_mgrids
558 mgrid_saved%skip_load_balance = qs_control%skip_load_balance_distributed
559 mgrid_saved%cutoff = qs_control%cutoff
560 mgrid_saved%progression_factor = qs_control%progression_factor
561 mgrid_saved%relative_cutoff = qs_control%relative_cutoff
562 mgrid_saved%e_cutoff => qs_control%e_cutoff
563
564 ! ++ set parameters from 'tddfpt_control' as default ones for all newly allocated plane-wave grids
565 qs_control%commensurate_mgrids = tddfpt_control%mgrid_commensurate_mgrids
566 qs_control%realspace_mgrids = tddfpt_control%mgrid_realspace_mgrids
567 qs_control%skip_load_balance_distributed = tddfpt_control%mgrid_skip_load_balance
568 qs_control%cutoff = tddfpt_control%mgrid_cutoff
569 qs_control%progression_factor = tddfpt_control%mgrid_progression_factor
570 qs_control%relative_cutoff = tddfpt_control%mgrid_relative_cutoff
571
572 ALLOCATE (qs_control%e_cutoff(tddfpt_control%mgrid_ngrids))
573 ngrids = tddfpt_control%mgrid_ngrids
574 IF (ASSOCIATED(tddfpt_control%mgrid_e_cutoff)) THEN
575 ! following read_mgrid_section() there is a magic scale factor there (0.5_dp)
576 DO igrid = 1, ngrids
577 qs_control%e_cutoff(igrid) = tddfpt_control%mgrid_e_cutoff(igrid)*0.5_dp
578 END DO
579 ! ++ round 'qs_control%cutoff' upward to the nearest sub-grid's cutoff value;
580 ! here we take advantage of the fact that the array 'e_cutoff' has been sorted in descending order
581 DO igrid = ngrids, 1, -1
582 IF (qs_control%cutoff <= qs_control%e_cutoff(igrid)) THEN
583 qs_control%cutoff = qs_control%e_cutoff(igrid)
584 EXIT
585 END IF
586 END DO
587 ! igrid == 0 if qs_control%cutoff is larger than the largest manually provided cutoff value;
588 ! use the largest actual value
589 IF (igrid <= 0) THEN
590 qs_control%cutoff = qs_control%e_cutoff(1)
591 END IF
592 ELSE
593 qs_control%e_cutoff(1) = qs_control%cutoff
594 DO igrid = 2, ngrids
595 qs_control%e_cutoff(igrid) = qs_control%e_cutoff(igrid - 1)/qs_control%progression_factor
596 END DO
597 END IF
598
599 CALL timestop(handle)
600 END SUBROUTINE init_tddfpt_mgrid
601
602! **************************************************************************************************
603!> \brief Restore the global multi-grid related parameters stored in the 'mgrid_saved' variable.
604!> \param qs_control Quickstep control parameters (modified on exit)
605!> \param mgrid_saved structure that holds global MGRID-related parameters
606!> \par History
607!> * 09.2016 created [Sergey Chulkov]
608! **************************************************************************************************
609 SUBROUTINE restore_qs_mgrid(qs_control, mgrid_saved)
610 TYPE(qs_control_type), POINTER :: qs_control
611 TYPE(mgrid_saved_parameters), INTENT(in) :: mgrid_saved
612
613 CHARACTER(LEN=*), PARAMETER :: routinen = 'restore_qs_mgrid'
614
615 INTEGER :: handle
616
617 CALL timeset(routinen, handle)
618
619 IF (ASSOCIATED(qs_control%e_cutoff)) THEN
620 DEALLOCATE (qs_control%e_cutoff)
621 END IF
622
623 qs_control%commensurate_mgrids = mgrid_saved%commensurate_mgrids
624 qs_control%realspace_mgrids = mgrid_saved%realspace_mgrids
625 qs_control%skip_load_balance_distributed = mgrid_saved%skip_load_balance
626 qs_control%cutoff = mgrid_saved%cutoff
627 qs_control%progression_factor = mgrid_saved%progression_factor
628 qs_control%relative_cutoff = mgrid_saved%relative_cutoff
629 qs_control%e_cutoff => mgrid_saved%e_cutoff
630
631 CALL timestop(handle)
632 END SUBROUTINE restore_qs_mgrid
633
634! **************************************************************************************************
635!> \brief Distribute atoms across the two-dimensional grid of processors.
636!> \param distribution_2d new two-dimensional distribution of pairs of particles
637!> (allocated and initialised on exit)
638!> \param dbcsr_dist new DBCSR distribution (allocated and initialised on exit)
639!> \param blacs_env BLACS parallel environment
640!> \param qs_env Quickstep environment
641!> \par History
642!> * 09.2016 created [Sergey Chulkov]
643!> * 01.2017 moved from qs_tddfpt2_methods [Sergey Chulkov]
644! **************************************************************************************************
645 SUBROUTINE tddfpt_build_distribution_2d(distribution_2d, dbcsr_dist, blacs_env, qs_env)
646 TYPE(distribution_2d_type), POINTER :: distribution_2d
647 TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist
648 TYPE(cp_blacs_env_type), POINTER :: blacs_env
649 TYPE(qs_environment_type), POINTER :: qs_env
650
651 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_build_distribution_2d'
652
653 INTEGER :: handle
654 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
655 TYPE(cell_type), POINTER :: cell
656 TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
657 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
658 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
659 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
660 TYPE(section_vals_type), POINTER :: input
661
662 CALL timeset(routinen, handle)
663
664 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, cell=cell, input=input, &
665 molecule_kind_set=molecule_kind_set, molecule_set=molecule_set, &
666 particle_set=particle_set, qs_kind_set=qs_kind_set)
667
668 NULLIFY (distribution_2d)
669 CALL distribute_molecules_2d(cell=cell, &
670 atomic_kind_set=atomic_kind_set, &
671 particle_set=particle_set, &
672 qs_kind_set=qs_kind_set, &
673 molecule_kind_set=molecule_kind_set, &
674 molecule_set=molecule_set, &
675 distribution_2d=distribution_2d, &
676 blacs_env=blacs_env, &
677 force_env_section=input)
678
679 ALLOCATE (dbcsr_dist)
680 CALL cp_dbcsr_dist2d_to_dist(distribution_2d, dbcsr_dist)
681
682 CALL timestop(handle)
683 END SUBROUTINE tddfpt_build_distribution_2d
684
685! **************************************************************************************************
686!> \brief Build task and neighbour lists for the given plane wave environment and basis set.
687!> \param task_list new task list (allocated and initialised on exit)
688!> \param sab new list of neighbours (allocated and initialised on exit)
689!> \param basis_type type of the basis set
690!> \param distribution_2d two-dimensional distribution of pairs of particles
691!> \param pw_env plane wave environment
692!> \param qs_env Quickstep environment
693!> \param skip_load_balance do not perform load balancing
694!> \param reorder_grid_ranks re-optimise grid ranks and re-create the real-space grid descriptor
695!> as well as grids
696!> \par History
697!> * 09.2016 created [Sergey Chulkov]
698!> * 01.2017 moved from qs_tddfpt2_methods [Sergey Chulkov]
699! **************************************************************************************************
700 SUBROUTINE tddfpt_build_tasklist(task_list, sab, basis_type, distribution_2d, pw_env, qs_env, &
701 skip_load_balance, reorder_grid_ranks)
702 TYPE(task_list_type), POINTER :: task_list
703 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
704 POINTER :: sab
705 CHARACTER(len=*), INTENT(in) :: basis_type
706 TYPE(distribution_2d_type), POINTER :: distribution_2d
707 TYPE(pw_env_type), POINTER :: pw_env
708 TYPE(qs_environment_type), POINTER :: qs_env
709 LOGICAL, INTENT(in) :: skip_load_balance, reorder_grid_ranks
710
711 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_build_tasklist'
712
713 INTEGER :: handle, ikind, nkinds
714 LOGICAL, ALLOCATABLE, DIMENSION(:) :: orb_present
715 REAL(kind=dp) :: subcells
716 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: orb_radius
717 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: pair_radius
718 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
719 TYPE(cell_type), POINTER :: cell
720 TYPE(distribution_1d_type), POINTER :: local_particles
721 TYPE(gto_basis_set_type), POINTER :: orb_basis_set
722 TYPE(local_atoms_type), ALLOCATABLE, DIMENSION(:) :: atom2d
723 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
724 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
725 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
726 TYPE(qs_ks_env_type), POINTER :: ks_env
727 TYPE(section_vals_type), POINTER :: input
728
729 CALL timeset(routinen, handle)
730
731 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, cell=cell, input=input, &
732 ks_env=ks_env, local_particles=local_particles, molecule_set=molecule_set, &
733 particle_set=particle_set, qs_kind_set=qs_kind_set)
734
735 nkinds = SIZE(atomic_kind_set)
736
737 IF (.NOT. (ASSOCIATED(sab))) THEN
738 ALLOCATE (atom2d(nkinds))
739 CALL atom2d_build(atom2d, local_particles, distribution_2d, atomic_kind_set, &
740 molecule_set, molecule_only=.false., particle_set=particle_set)
741
742 ALLOCATE (orb_present(nkinds))
743 ALLOCATE (orb_radius(nkinds))
744 ALLOCATE (pair_radius(nkinds, nkinds))
745
746 DO ikind = 1, nkinds
747 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, basis_type=basis_type)
748 IF (ASSOCIATED(orb_basis_set)) THEN
749 orb_present(ikind) = .true.
750 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, kind_radius=orb_radius(ikind))
751 ELSE
752 orb_present(ikind) = .false.
753 orb_radius(ikind) = 0.0_dp
754 END IF
755 END DO
756
757 CALL pair_radius_setup(orb_present, orb_present, orb_radius, orb_radius, pair_radius)
758
759 NULLIFY (sab)
760 CALL section_vals_val_get(input, "DFT%SUBCELLS", r_val=subcells)
761 CALL build_neighbor_lists(sab, particle_set, atom2d, cell, pair_radius, &
762 mic=.false., subcells=subcells, molecular=.false., nlname="sab_orb")
763
764 CALL atom2d_cleanup(atom2d)
765 DEALLOCATE (atom2d, orb_present, orb_radius, pair_radius)
766 END IF
767
768 CALL allocate_task_list(task_list)
769 CALL generate_qs_task_list(ks_env, task_list, basis_type=basis_type, &
770 reorder_rs_grid_ranks=reorder_grid_ranks, &
771 skip_load_balance_distributed=skip_load_balance, &
772 pw_env_external=pw_env, sab_orb_external=sab)
773
774 CALL timestop(handle)
775 END SUBROUTINE tddfpt_build_tasklist
776
777! **************************************************************************************************
778!> \brief Create a DBCSR matrix based on a template matrix, distribution object, and the list of
779!> neighbours.
780!> \param matrix matrix to create
781!> \param template template matrix
782!> \param dbcsr_dist DBCSR distribution
783!> \param sab list of neighbours
784!> \par History
785!> * 09.2016 created [Sergey Chulkov]
786!> * 01.2017 moved from qs_tddfpt2_methods [Sergey Chulkov]
787! **************************************************************************************************
788 SUBROUTINE tddfpt_dbcsr_create_by_dist(matrix, template, dbcsr_dist, sab)
789 TYPE(dbcsr_type), POINTER :: matrix, template
790 TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist
791 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
792 POINTER :: sab
793
794 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_dbcsr_create_by_dist'
795
796 CHARACTER :: matrix_type
797 CHARACTER(len=default_string_length) :: matrix_name
798 INTEGER :: handle
799 INTEGER, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes
800
801 CALL timeset(routinen, handle)
802
803 cpassert(ASSOCIATED(template))
804 CALL dbcsr_get_info(template, row_blk_size=row_blk_sizes, col_blk_size=col_blk_sizes, &
805 name=matrix_name, matrix_type=matrix_type)
806
807 IF (ASSOCIATED(matrix)) THEN
808 CALL dbcsr_release(matrix)
809 ELSE
810 ALLOCATE (matrix)
811 END IF
812
813 CALL dbcsr_create(matrix, matrix_name, dbcsr_dist, matrix_type, row_blk_sizes, col_blk_sizes)
814 CALL cp_dbcsr_alloc_block_from_nbl(matrix, sab)
815
816 CALL timestop(handle)
817
818 END SUBROUTINE tddfpt_dbcsr_create_by_dist
819
820! **************************************************************************************************
821!> \brief Replicate a globally distributed matrix across all sub-groups. At the end
822!> every sub-group will hold a local copy of the original globally distributed matrix.
823!>
824!> |--------------------|
825!> fm_src | 0 1 2 3 |
826!> |--------------------|
827!> / MPI ranks \
828!> |/_ _\|
829!> |--------------------| |--------------------|
830!> fm_dest_subgroup0 | 0 1 | | 2 3 | fm_dest_subgroup1
831!> |--------------------| |--------------------|
832!> subgroup 0 subgroup 1
833!>
834!> \param fm_src globally distributed matrix to replicate
835!> \param fm_dest_sub subgroup-specific copy of the replicated matrix
836!> \param sub_env subgroup environment
837!> \par History
838!> * 09.2016 created [Sergey Chulkov]
839!> * 01.2017 moved from qs_tddfpt2_methods [Sergey Chulkov]
840! **************************************************************************************************
841 SUBROUTINE tddfpt_fm_replicate_across_subgroups(fm_src, fm_dest_sub, sub_env)
842 TYPE(cp_fm_type), INTENT(IN) :: fm_src, fm_dest_sub
843 TYPE(tddfpt_subgroup_env_type), INTENT(in) :: sub_env
844
845 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_fm_replicate_across_subgroups'
846
847 INTEGER :: handle, igroup, igroup_local, ncols_global_dest, ncols_global_src, ngroups, &
848 nrows_global_dest, nrows_global_src
849 TYPE(cp_blacs_env_type), POINTER :: blacs_env_global
850 TYPE(cp_fm_type) :: fm_null
851 TYPE(mp_para_env_type), POINTER :: para_env_global
852
853 IF (sub_env%is_split) THEN
854 CALL timeset(routinen, handle)
855
856 CALL cp_fm_get_info(fm_src, nrow_global=nrows_global_src, ncol_global=ncols_global_src, &
857 context=blacs_env_global, para_env=para_env_global)
858 CALL cp_fm_get_info(fm_dest_sub, nrow_global=nrows_global_dest, ncol_global=ncols_global_dest)
859
860 IF (debug_this_module) THEN
861 cpassert(nrows_global_src == nrows_global_dest)
862 cpassert(ncols_global_src == ncols_global_dest)
863 END IF
864
865 igroup_local = sub_env%group_distribution(para_env_global%mepos)
866 ngroups = sub_env%ngroups
867
868 DO igroup = 0, ngroups - 1
869 IF (igroup == igroup_local) THEN
870 CALL cp_fm_copy_general(fm_src, fm_dest_sub, para_env_global)
871 ELSE
872 CALL cp_fm_copy_general(fm_src, fm_null, para_env_global)
873 END IF
874 END DO
875
876 CALL timestop(handle)
877 END IF
878 END SUBROUTINE tddfpt_fm_replicate_across_subgroups
879END MODULE qs_tddfpt2_subgroups
880
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:88
admm_types
Types and set/get functions for auxiliary density matrix methods.
Definition admm_types.F:15
admm_types::get_admm_env
subroutine, public get_admm_env(admm_env, mo_derivs_aux_fit, mos_aux_fit, sab_aux_fit, sab_aux_fit_asymm, sab_aux_fit_vs_orb, matrix_s_aux_fit, matrix_s_aux_fit_kp, matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp, task_list_aux_fit, matrix_ks_aux_fit, matrix_ks_aux_fit_kp, matrix_ks_aux_fit_im, matrix_ks_aux_fit_dft, matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_dft_kp, matrix_ks_aux_fit_hfx_kp, rho_aux_fit, rho_aux_fit_buffer, admm_dm)
Get routine for the ADMM env.
Definition admm_types.F:599
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
basis_set_types
Definition basis_set_types.F:15
basis_set_types::get_gto_basis_set
subroutine, public get_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, nset, nsgf, cgf_symbol, sgf_symbol, norm_cgf, set_radius, lmax, lmin, lx, ly, lz, m, ncgf_set, npgf, nsgf_set, nshell, cphi, pgf_radius, sphi, scon, zet, first_cgf, first_sgf, l, last_cgf, last_sgf, n, gcc, maxco, maxl, maxpgf, maxsgf_set, maxshell, maxso, nco_sum, npgf_sum, nshell_sum, maxder, short_kind_radius, npgf_seg_sum, ccon)
...
Definition basis_set_types.F:643
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_blacs_env::cp_blacs_env_release
subroutine, public cp_blacs_env_release(blacs_env)
releases the given blacs_env
Definition cp_blacs_env.F:274
cp_blacs_env::cp_blacs_env_create
subroutine, public cp_blacs_env_create(blacs_env, para_env, blacs_grid_layout, blacs_repeatable, row_major, grid_2d)
allocates and initializes a type that represent a blacs context
Definition cp_blacs_env.F:123
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_distribution_release
subroutine, public dbcsr_distribution_release(dist)
...
Definition cp_dbcsr_api.F:643
cp_dbcsr_api::dbcsr_get_info
subroutine, public dbcsr_get_info(matrix, nblkrows_total, nblkcols_total, nfullrows_total, nfullcols_total, nblkrows_local, nblkcols_local, nfullrows_local, nfullcols_local, my_prow, my_pcol, local_rows, local_cols, proc_row_dist, proc_col_dist, row_blk_size, col_blk_size, row_blk_offset, col_blk_offset, distribution, name, matrix_type, group)
...
Definition cp_dbcsr_api.F:808
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1142
cp_dbcsr_cp2k_link
Routines that link DBCSR and CP2K concepts together.
Definition cp_dbcsr_cp2k_link.F:14
cp_dbcsr_cp2k_link::cp_dbcsr_alloc_block_from_nbl
subroutine, public cp_dbcsr_alloc_block_from_nbl(matrix, sab_orb, desymmetrize)
allocate the blocks of a dbcsr based on the neighbor list
Definition cp_dbcsr_cp2k_link.F:445
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_dist2d_to_dist
subroutine, public cp_dbcsr_dist2d_to_dist(dist2d, dist)
Creates a DBCSR distribution from a distribution_2d.
Definition cp_dbcsr_operations.F:415
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:355
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_copy_general
subroutine, public cp_fm_copy_general(source, destination, para_env)
General copy of a fm matrix to another fm matrix. Uses non-blocking MPI rather than ScaLAPACK.
Definition cp_fm_types.F:1524
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1038
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:165
distribution_1d_types
stores a lists of integer that are local to a processor. The idea is that these integers represent ob...
Definition distribution_1d_types.F:24
distribution_2d_types
stores a mapping of 2D info (e.g. matrix) on a 2D processor distribution (i.e. blacs grid) where cpus...
Definition distribution_2d_types.F:15
distribution_2d_types::distribution_2d_release
subroutine, public distribution_2d_release(distribution_2d)
...
Definition distribution_2d_types.F:238
distribution_methods
Distribution methods for atoms, particles, or molecules.
Definition distribution_methods.F:15
distribution_methods::distribute_molecules_2d
subroutine, public distribute_molecules_2d(cell, atomic_kind_set, particle_set, qs_kind_set, molecule_kind_set, molecule_set, distribution_2d, blacs_env, force_env_section)
Distributes the particle pairs creating a 2d distribution optimally suited for quickstep.
Definition distribution_methods.F:480
hartree_local_methods
Definition hartree_local_methods.F:8
hartree_local_methods::init_coulomb_local
subroutine, public init_coulomb_local(hartree_local, natom)
...
Definition hartree_local_methods.F:72
hartree_local_types
Definition hartree_local_types.F:8
hartree_local_types::hartree_local_release
subroutine, public hartree_local_release(hartree_local)
...
Definition hartree_local_types.F:142
hartree_local_types::hartree_local_create
subroutine, public hartree_local_create(hartree_local)
...
Definition hartree_local_types.F:128
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::tddfpt_kernel_none
integer, parameter, public tddfpt_kernel_none
Definition input_constants.F:603
input_constants::tddfpt_kernel_full
integer, parameter, public tddfpt_kernel_full
Definition input_constants.F:603
input_constants::tddfpt_kernel_stda
integer, parameter, public tddfpt_kernel_stda
Definition input_constants.F:603
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1052
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
message_passing::mp_para_env_release
subroutine, public mp_para_env_release(para_env)
releases the para object (to be called when you don't want anymore the shared copy of this object)
Definition message_passing.F:2014
molecule_kind_types
Define the molecule kind structure types and the corresponding functionality.
Definition molecule_kind_types.F:16
molecule_types
Define the data structure for the molecule information.
Definition molecule_types.F:16
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
pw_env_methods
methods of pw_env that have dependence on qs_env
Definition pw_env_methods.F:17
pw_env_methods::pw_env_rebuild
subroutine, public pw_env_rebuild(pw_env, qs_env, external_para_env)
rebuilds the pw_env data (necessary if cell or cutoffs change)
Definition pw_env_methods.F:164
pw_env_methods::pw_env_create
subroutine, public pw_env_create(pw_env)
creates a pw_env, if qs_env is given calls pw_env_rebuild
Definition pw_env_methods.F:133
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_retain
subroutine, public pw_env_retain(pw_env)
retains the pw_env (see doc/ReferenceCounting.html)
Definition pw_env_types.F:161
pw_env_types::pw_env_release
subroutine, public pw_env_release(pw_env, para_env)
releases the given pw_env (see doc/ReferenceCounting.html)
Definition pw_env_types.F:176
pw_types
Definition pw_types.F:24
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
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, mimic, 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_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, 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, matrix_vhxc, 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, xcint_weights, 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, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_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, harris_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, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:534
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, cneo_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, hund_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, proj_shell_charge, lr_atom, do_mtlr, u_j_loop, ao_coef, init_u_ramping_each_scf, reltmat, ghost, monovalent, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:486
qs_ks_types
Definition qs_ks_types.F:15
qs_local_rho_types
Definition qs_local_rho_types.F:8
qs_local_rho_types::local_rho_set_create
subroutine, public local_rho_set_create(local_rho_set)
...
Definition qs_local_rho_types.F:203
qs_local_rho_types::local_rho_set_release
subroutine, public local_rho_set_release(local_rho_set)
...
Definition qs_local_rho_types.F:224
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_neighbor_list_types::release_neighbor_list_sets
subroutine, public release_neighbor_list_sets(nlists)
releases an array of neighbor_list_sets
Definition qs_neighbor_list_types.F:1096
qs_neighbor_lists
Generate the atomic neighbor lists.
Definition qs_neighbor_lists.F:19
qs_neighbor_lists::atom2d_cleanup
subroutine, public atom2d_cleanup(atom2d)
free the internals of atom2d
Definition qs_neighbor_lists.F:136
qs_neighbor_lists::pair_radius_setup
subroutine, public pair_radius_setup(present_a, present_b, radius_a, radius_b, pair_radius, prmin)
...
Definition qs_neighbor_lists.F:1670
qs_neighbor_lists::build_neighbor_lists
subroutine, public build_neighbor_lists(ab_list, particle_set, atom, cell, pair_radius, subcells, mic, symmetric, molecular, subset_of_mol, current_subset, operator_type, nlname, atomb_to_keep)
Build simple pair neighbor lists.
Definition qs_neighbor_lists.F:1072
qs_neighbor_lists::atom2d_build
subroutine, public atom2d_build(atom2d, distribution_1d, distribution_2d, atomic_kind_set, molecule_set, molecule_only, particle_set)
Build some distribution structure of atoms, refactored from build_qs_neighbor_lists.
Definition qs_neighbor_lists.F:178
qs_rho0_ggrid
Definition qs_rho0_ggrid.F:8
qs_rho0_ggrid::rho0_s_grid_create
subroutine, public rho0_s_grid_create(pw_env, rho0_mpole)
...
Definition qs_rho0_ggrid.F:280
qs_rho0_methods
Definition qs_rho0_methods.F:9
qs_rho0_methods::init_rho0
subroutine, public init_rho0(local_rho_set, qs_env, gapw_control, zcore)
...
Definition qs_rho0_methods.F:420
qs_rho_atom_methods
Definition qs_rho_atom_methods.F:7
qs_rho_atom_methods::allocate_rho_atom_internals
subroutine, public allocate_rho_atom_internals(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
...
Definition qs_rho_atom_methods.F:960
qs_tddfpt2_subgroups
Definition qs_tddfpt2_subgroups.F:8
qs_tddfpt2_subgroups::tddfpt_sub_env_init
subroutine, public tddfpt_sub_env_init(sub_env, qs_env, mos_occ, mos_active, kernel)
Split MPI communicator to create a set of parallel (sub)groups.
Definition qs_tddfpt2_subgroups.F:185
qs_tddfpt2_subgroups::tddfpt_sub_env_release
subroutine, public tddfpt_sub_env_release(sub_env)
Release parallel group environment.
Definition qs_tddfpt2_subgroups.F:444
qs_tddfpt2_subgroups::tddfpt_fm_replicate_across_subgroups
subroutine, public tddfpt_fm_replicate_across_subgroups(fm_src, fm_dest_sub, sub_env)
Replicate a globally distributed matrix across all sub-groups. At the end every sub-group will hold a...
Definition qs_tddfpt2_subgroups.F:842
qs_tddfpt2_subgroups::tddfpt_dbcsr_create_by_dist
subroutine, public tddfpt_dbcsr_create_by_dist(matrix, template, dbcsr_dist, sab)
Create a DBCSR matrix based on a template matrix, distribution object, and the list of neighbours.
Definition qs_tddfpt2_subgroups.F:789
task_list_methods
generate the tasks lists used by collocate and integrate routines
Definition task_list_methods.F:14
task_list_methods::generate_qs_task_list
subroutine, public generate_qs_task_list(ks_env, task_list, basis_type, reorder_rs_grid_ranks, skip_load_balance_distributed, pw_env_external, sab_orb_external, ext_kpoints)
...
Definition task_list_methods.F:119
task_list_types
types for task lists
Definition task_list_types.F:14
task_list_types::deallocate_task_list
subroutine, public deallocate_task_list(task_list)
deallocates the components and the object itself
Definition task_list_types.F:145
task_list_types::allocate_task_list
subroutine, public allocate_task_list(task_list)
allocates and initialised the components of the task_list_type
Definition task_list_types.F:97
admm_types::admm_type
stores some data used in wavefunction fitting
Definition admm_types.F:120
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:72
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:60
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_control_types::dft_control_type
Definition cp_control_types.F:757
cp_control_types::qs_control_type
Definition cp_control_types.F:499
cp_control_types::tddfpt2_control_type
Definition cp_control_types.F:634
cp_dbcsr_api::dbcsr_distribution_type
Definition cp_dbcsr_api.F:182
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:114
distribution_1d_types::distribution_1d_type
structure to store local (to a processor) ordered lists of integers.
Definition distribution_1d_types.F:62
distribution_2d_types::distribution_2d_type
distributes pairs on a 2d grid of processors
Definition distribution_2d_types.F:62
hartree_local_types::hartree_local_type
Definition hartree_local_types.F:34
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:746
molecule_kind_types::molecule_kind_type
Definition molecule_kind_types.F:151
molecule_types::molecule_type
Definition molecule_types.F:159
particle_types::particle_type
Definition particle_types.F:35
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_types::pw_r3d_rs_type
Definition pw_types.F:62
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:222
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:185
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_local_rho_types::local_rho_type
Definition qs_local_rho_types.F:45
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
qs_neighbor_lists::local_atoms_type
Definition qs_neighbor_lists.F:105
qs_tddfpt2_subgroups::tddfpt_subgroup_env_type
Parallel (sub)group environment.
Definition qs_tddfpt2_subgroups.F:103
task_list_types::task_list_type
Definition task_list_types.F:58