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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 2000-2025 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 qs_environment_types, ONLY: get_qs_env,&
63 qs_environment_type
64 USE qs_kind_types, ONLY: get_qs_kind,&
65 qs_kind_type
66 USE qs_ks_types, ONLY: qs_ks_env_type
67 USE qs_local_rho_types, ONLY: local_rho_set_create,&
68 local_rho_set_release,&
69 local_rho_type
70 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type,&
71 release_neighbor_list_sets
72 USE qs_neighbor_lists, ONLY: atom2d_build,&
73 atom2d_cleanup,&
74 build_neighbor_lists,&
75 local_atoms_type,&
76 pair_radius_setup
77 USE qs_rho0_ggrid, ONLY: rho0_s_grid_create
78 USE qs_rho0_methods, ONLY: init_rho0
79 USE qs_rho_atom_methods, ONLY: allocate_rho_atom_internals
80 USE task_list_methods, ONLY: generate_qs_task_list
81 USE task_list_types, ONLY: allocate_task_list,&
82 deallocate_task_list,&
83 task_list_type
84#include "./base/base_uses.f90"
85
86 IMPLICIT NONE
87
88 PRIVATE
89
90 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_tddfpt2_subgroups'
91 LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .true.
92
93 PUBLIC :: tddfpt_subgroup_env_type
94 PUBLIC :: tddfpt_sub_env_init, tddfpt_sub_env_release
95 PUBLIC :: tddfpt_dbcsr_create_by_dist, tddfpt_fm_replicate_across_subgroups
96
97! **************************************************************************************************
98!> \brief Parallel (sub)group environment.
99!> \par History
100!> * 01.2017 created [Sergey Chulkov]
101! **************************************************************************************************
102 TYPE tddfpt_subgroup_env_type
103 !> indicates that the global MPI communicator has been split into subgroups; if it is .FALSE.
104 !> certain components of the structure (blacs_env, para_env, admm_A, and mos_occ)
105 !> can still be accessed; in this case they simply point to the corresponding global variables
106 LOGICAL :: is_split = .false.
107 !> number of parallel groups
108 INTEGER :: ngroups = -1
109 !> group_distribution(0:ngroups-1) : a process with rank 'i' belongs to the parallel group
110 !> with index 'group_distribution(i)'
111 INTEGER, DIMENSION(:), ALLOCATABLE :: group_distribution
112 !> group-specific BLACS parallel environment
113 TYPE(cp_blacs_env_type), POINTER :: blacs_env => null()
114 !> group-specific MPI parallel environment
115 TYPE(mp_para_env_type), POINTER :: para_env => null()
116 !> (active) occupied MOs stored in a matrix form [nao x nmo_occ(spin)] distributed across processes
117 !> in the parallel group
118 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: mos_occ
119 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: mos_active
120 !> group-specific copy of the ADMM A matrix 'admm_type%A'
121 TYPE(cp_fm_type), POINTER :: admm_a => null()
122 !
123 !> indicates that a set of multi-grids has been allocated; if it is .FALSE. all the components
124 !> below point to the corresponding global variables and can be accessed
125 LOGICAL :: is_mgrid = .false.
126 !> group-specific DBCSR distribution
127 TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist => null()
128 !> group-specific two-dimensional distribution of pairs of particles
129 TYPE(distribution_2d_type), POINTER :: dist_2d => null()
130 !> group-specific plane wave environment
131 TYPE(pw_env_type), POINTER :: pw_env => null()
132 !> lists of neighbours in auxiliary and primary basis sets
133 TYPE(neighbor_list_set_p_type), &
134 DIMENSION(:), POINTER :: sab_aux_fit => null(), sab_orb => null()
135 !> task lists in auxiliary and primary basis sets
136 TYPE(task_list_type), POINTER :: task_list_aux_fit => null(), task_list_orb => null()
137 !> soft task lists in auxiliary and primary basis sets
138 TYPE(task_list_type), POINTER :: task_list_aux_fit_soft => null(), task_list_orb_soft => null()
139 !> GAPW local atomic grids
140 TYPE(hartree_local_type), POINTER :: hartree_local => null()
141 TYPE(local_rho_type), POINTER :: local_rho_set => null()
142 TYPE(local_rho_type), POINTER :: local_rho_set_admm => null()
143 END TYPE tddfpt_subgroup_env_type
144
145! **************************************************************************************************
146!> \brief Structure to save global multi-grid related parameters.
147!> \par History
148!> * 09.2016 created [Sergey Chulkov]
149!> * 01.2017 moved from qs_tddfpt2_methods [Sergey Chulkov]
150! **************************************************************************************************
151 TYPE mgrid_saved_parameters
152 !> create commensurate grids
153 LOGICAL :: commensurate_mgrids = .false.
154 !> create real-space grids
155 LOGICAL :: realspace_mgrids = .false.
156 !> do not perform load balancing
157 LOGICAL :: skip_load_balance = .false.
158 !> cutoff value at the finest grid level
159 REAL(kind=dp) :: cutoff = 0.0_dp
160 !> inverse scale factor
161 REAL(kind=dp) :: progression_factor = 0.0_dp
162 !> relative cutoff
163 REAL(kind=dp) :: relative_cutoff = 0.0_dp
164 !> list of explicitly given cutoff values
165 REAL(kind=dp), DIMENSION(:), POINTER :: e_cutoff => null()
166 END TYPE mgrid_saved_parameters
167
168CONTAINS
169
170! **************************************************************************************************
171!> \brief Split MPI communicator to create a set of parallel (sub)groups.
172!> \param sub_env parallel group environment (initialised on exit)
173!> \param qs_env Quickstep environment
174!> \param mos_occ ground state molecular orbitals in primary atomic basis set
175!> \param mos_active active ground state molecular orbitals in primary atomic basis set
176!> \param kernel Type of kernel (full/sTDA) that will be used
177!> \par History
178!> * 01.2017 (sub)group-related code has been moved here from the main subroutine tddfpt()
179!> [Sergey Chulkov]
180! **************************************************************************************************
181 SUBROUTINE tddfpt_sub_env_init(sub_env, qs_env, mos_occ, mos_active, kernel)
182 TYPE(tddfpt_subgroup_env_type), INTENT(out) :: sub_env
183 TYPE(qs_environment_type), POINTER :: qs_env
184 TYPE(cp_fm_type), DIMENSION(:), INTENT(in) :: mos_occ, mos_active
185 INTEGER, INTENT(in) :: kernel
186
187 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_sub_env_init'
188
189 INTEGER :: handle, ispin, nao, nao_aux, natom, &
190 nmo_active, nmo_occ, nspins
191 TYPE(admm_type), POINTER :: admm_env
192 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
193 TYPE(cp_blacs_env_type), POINTER :: blacs_env_global
194 TYPE(cp_fm_struct_type), POINTER :: fm_struct
195 TYPE(dft_control_type), POINTER :: dft_control
196 TYPE(mgrid_saved_parameters) :: mgrid_saved
197 TYPE(mp_para_env_type), POINTER :: para_env_global
198 TYPE(pw_env_type), POINTER :: pw_env_global
199 TYPE(qs_control_type), POINTER :: qs_control
200 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
201 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
202
203 CALL timeset(routinen, handle)
204
205 nspins = SIZE(mos_occ)
206
207 CALL get_qs_env(qs_env, blacs_env=blacs_env_global, dft_control=dft_control, &
208 para_env=para_env_global, pw_env=pw_env_global)
209
210 tddfpt_control => dft_control%tddfpt2_control
211 qs_control => dft_control%qs_control
212
213 ! ++ split mpi communicator if
214 ! a) the requested number of processors per group > 0
215 ! (means that the split has been requested explicitly), and
216 ! b) the number of subgroups is >= 2
217 sub_env%is_split = tddfpt_control%nprocs > 0 .AND. tddfpt_control%nprocs*2 <= para_env_global%num_pe
218
219 ALLOCATE (sub_env%mos_occ(nspins))
220 ALLOCATE (sub_env%mos_active(nspins))
221 NULLIFY (sub_env%admm_A)
222
223 IF (sub_env%is_split) THEN
224 ALLOCATE (sub_env%group_distribution(0:para_env_global%num_pe - 1))
225
226 ALLOCATE (sub_env%para_env)
227 CALL sub_env%para_env%from_split(comm=para_env_global, ngroups=sub_env%ngroups, &
228 group_distribution=sub_env%group_distribution, subgroup_min_size=tddfpt_control%nprocs)
229
230 ! ++ create a new parallel environment based on the given sub-communicator)
231 NULLIFY (sub_env%blacs_env)
232
233 ! use the default (SQUARE) BLACS grid layout and non-repeatable BLACS collective operations
234 ! by omitting optional parameters 'blacs_grid_layout' and 'blacs_repeatable'.
235 ! Ideally we should take these parameters from the variables globenv%blacs_grid_layout and
236 ! globenv%blacs_repeatable, however the global environment is not available
237 ! from the subroutine 'qs_energies_properties'.
238 CALL cp_blacs_env_create(sub_env%blacs_env, sub_env%para_env)
239
240 NULLIFY (fm_struct)
241
242 DO ispin = 1, nspins
243 CALL cp_fm_get_info(mos_occ(ispin), nrow_global=nao, ncol_global=nmo_occ)
244 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nmo_occ, context=sub_env%blacs_env)
245 CALL cp_fm_create(sub_env%mos_occ(ispin), fm_struct)
246 CALL cp_fm_struct_release(fm_struct)
247 CALL tddfpt_fm_replicate_across_subgroups(fm_src=mos_occ(ispin), &
248 fm_dest_sub=sub_env%mos_occ(ispin), sub_env=sub_env)
249 END DO
250
251 DO ispin = 1, nspins
252 CALL cp_fm_get_info(mos_active(ispin), nrow_global=nao, ncol_global=nmo_active)
253 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nmo_active, context=sub_env%blacs_env)
254 CALL cp_fm_create(sub_env%mos_active(ispin), fm_struct)
255 CALL cp_fm_struct_release(fm_struct)
256 CALL tddfpt_fm_replicate_across_subgroups(fm_src=mos_active(ispin), &
257 fm_dest_sub=sub_env%mos_active(ispin), sub_env=sub_env)
258 END DO
259
260 IF (dft_control%do_admm) THEN
261 CALL get_qs_env(qs_env, admm_env=admm_env)
262 CALL cp_fm_get_info(admm_env%A, nrow_global=nao_aux, ncol_global=nao)
263 CALL cp_fm_struct_create(fm_struct, nrow_global=nao_aux, ncol_global=nao, context=sub_env%blacs_env)
264 ALLOCATE (sub_env%admm_A)
265 CALL cp_fm_create(sub_env%admm_A, fm_struct)
266 CALL cp_fm_struct_release(fm_struct)
267 CALL tddfpt_fm_replicate_across_subgroups(fm_src=admm_env%A, fm_dest_sub=sub_env%admm_A, sub_env=sub_env)
268 END IF
269 ELSE
270 CALL para_env_global%retain()
271 sub_env%para_env => para_env_global
272
273 CALL blacs_env_global%retain()
274 sub_env%blacs_env => blacs_env_global
275
276 sub_env%mos_occ(:) = mos_occ(:)
277 sub_env%mos_active(:) = mos_active(:)
278
279 IF (dft_control%do_admm) THEN
280 CALL get_qs_env(qs_env, admm_env=admm_env)
281 sub_env%admm_A => admm_env%A
282 END IF
283 END IF
284
285 IF (kernel == tddfpt_kernel_full) THEN
286 ! ++ allocate a new plane wave environment
287 sub_env%is_mgrid = sub_env%is_split .OR. tddfpt_control%mgrid_is_explicit
288
289 NULLIFY (sub_env%dbcsr_dist, sub_env%dist_2d)
290 NULLIFY (sub_env%sab_orb, sub_env%sab_aux_fit)
291 NULLIFY (sub_env%task_list_orb, sub_env%task_list_aux_fit)
292 NULLIFY (sub_env%task_list_orb_soft, sub_env%task_list_aux_fit_soft)
293
294 IF (sub_env%is_mgrid) THEN
295 IF (tddfpt_control%mgrid_is_explicit) &
296 CALL init_tddfpt_mgrid(qs_control, tddfpt_control, mgrid_saved)
297
298 NULLIFY (sub_env%pw_env)
299
300 CALL pw_env_create(sub_env%pw_env)
301 CALL pw_env_rebuild(sub_env%pw_env, qs_env, sub_env%para_env)
302
303 CALL tddfpt_build_distribution_2d(distribution_2d=sub_env%dist_2d, dbcsr_dist=sub_env%dbcsr_dist, &
304 blacs_env=sub_env%blacs_env, qs_env=qs_env)
305
306 CALL tddfpt_build_tasklist(task_list=sub_env%task_list_orb, sab=sub_env%sab_orb, basis_type="ORB", &
307 distribution_2d=sub_env%dist_2d, pw_env=sub_env%pw_env, qs_env=qs_env, &
308 skip_load_balance=qs_control%skip_load_balance_distributed, &
309 reorder_grid_ranks=.true.)
310
311 IF (qs_control%gapw .OR. qs_control%gapw_xc) THEN
312 CALL tddfpt_build_tasklist(task_list=sub_env%task_list_orb_soft, sab=sub_env%sab_orb, basis_type="ORB_SOFT", &
313 distribution_2d=sub_env%dist_2d, pw_env=sub_env%pw_env, qs_env=qs_env, &
314 skip_load_balance=qs_control%skip_load_balance_distributed, &
315 reorder_grid_ranks=.true.)
316 END IF
317
318 IF (dft_control%do_admm) THEN
319 CALL tddfpt_build_tasklist(task_list=sub_env%task_list_aux_fit, sab=sub_env%sab_aux_fit, &
320 basis_type="AUX_FIT", distribution_2d=sub_env%dist_2d, &
321 pw_env=sub_env%pw_env, qs_env=qs_env, &
322 skip_load_balance=qs_control%skip_load_balance_distributed, &
323 reorder_grid_ranks=.false.)
324 IF (qs_control%gapw .OR. qs_control%gapw_xc) THEN
325 CALL tddfpt_build_tasklist(task_list=sub_env%task_list_aux_fit_soft, sab=sub_env%sab_aux_fit, &
326 basis_type="AUX_FIT_SOFT", distribution_2d=sub_env%dist_2d, &
327 pw_env=sub_env%pw_env, qs_env=qs_env, &
328 skip_load_balance=qs_control%skip_load_balance_distributed, &
329 reorder_grid_ranks=.false.)
330 END IF
331 END IF
332
333 IF (tddfpt_control%mgrid_is_explicit) &
334 CALL restore_qs_mgrid(qs_control, mgrid_saved)
335 ELSE
336 CALL pw_env_retain(pw_env_global)
337 sub_env%pw_env => pw_env_global
338
339 CALL get_qs_env(qs_env, dbcsr_dist=sub_env%dbcsr_dist, &
340 sab_orb=sub_env%sab_orb, task_list=sub_env%task_list_orb)
341 IF (dft_control%do_admm) THEN
342 CALL get_admm_env(admm_env, sab_aux_fit=sub_env%sab_aux_fit, &
343 task_list_aux_fit=sub_env%task_list_aux_fit)
344 IF (qs_control%gapw .OR. qs_control%gapw_xc) THEN
345 sub_env%task_list_aux_fit_soft => admm_env%admm_gapw_env%task_list
346 END IF
347 END IF
348 IF (qs_control%gapw .OR. qs_control%gapw_xc) THEN
349 CALL get_qs_env(qs_env, task_list_soft=sub_env%task_list_orb_soft)
350 END IF
351 END IF
352
353 ! GAPW initializations
354 IF (dft_control%qs_control%gapw) THEN
355 CALL get_qs_env(qs_env, &
356 atomic_kind_set=atomic_kind_set, &
357 natom=natom, &
358 qs_kind_set=qs_kind_set)
359
360 CALL local_rho_set_create(sub_env%local_rho_set)
361 CALL allocate_rho_atom_internals(sub_env%local_rho_set%rho_atom_set, atomic_kind_set, &
362 qs_kind_set, dft_control, sub_env%para_env)
363
364 CALL init_rho0(sub_env%local_rho_set, qs_env, dft_control%qs_control%gapw_control, &
365 zcore=0.0_dp)
366 CALL rho0_s_grid_create(sub_env%pw_env, sub_env%local_rho_set%rho0_mpole)
367 CALL hartree_local_create(sub_env%hartree_local)
368 CALL init_coulomb_local(sub_env%hartree_local, natom)
369 ELSEIF (dft_control%qs_control%gapw_xc) THEN
370 CALL get_qs_env(qs_env, &
371 atomic_kind_set=atomic_kind_set, &
372 qs_kind_set=qs_kind_set)
373 CALL local_rho_set_create(sub_env%local_rho_set)
374 CALL allocate_rho_atom_internals(sub_env%local_rho_set%rho_atom_set, atomic_kind_set, &
375 qs_kind_set, dft_control, sub_env%para_env)
376 END IF
377
378 ! ADMM/GAPW
379 IF (dft_control%do_admm) THEN
380 IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
381 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set)
382 CALL local_rho_set_create(sub_env%local_rho_set_admm)
383 CALL allocate_rho_atom_internals(sub_env%local_rho_set_admm%rho_atom_set, atomic_kind_set, &
384 admm_env%admm_gapw_env%admm_kind_set, &
385 dft_control, sub_env%para_env)
386 END IF
387 END IF
388
389 ELSE IF (kernel == tddfpt_kernel_stda) THEN
390 sub_env%is_mgrid = .false.
391 NULLIFY (sub_env%dbcsr_dist, sub_env%dist_2d)
392 NULLIFY (sub_env%sab_orb, sub_env%sab_aux_fit)
393 NULLIFY (sub_env%task_list_orb, sub_env%task_list_orb_soft)
394 NULLIFY (sub_env%task_list_aux_fit, sub_env%task_list_aux_fit_soft)
395 NULLIFY (sub_env%pw_env)
396 IF (sub_env%is_split) THEN
397 cpabort('Subsys option not available')
398 ELSE
399 CALL get_qs_env(qs_env, dbcsr_dist=sub_env%dbcsr_dist, sab_orb=sub_env%sab_orb)
400 END IF
401 ELSE IF (kernel == tddfpt_kernel_none) THEN
402 sub_env%is_mgrid = .false.
403 NULLIFY (sub_env%dbcsr_dist, sub_env%dist_2d)
404 NULLIFY (sub_env%sab_orb, sub_env%sab_aux_fit)
405 NULLIFY (sub_env%task_list_orb, sub_env%task_list_orb_soft)
406 NULLIFY (sub_env%task_list_aux_fit, sub_env%task_list_aux_fit_soft)
407 NULLIFY (sub_env%pw_env)
408 IF (sub_env%is_split) THEN
409 cpabort('Subsys option not available')
410 ELSE
411 CALL get_qs_env(qs_env, dbcsr_dist=sub_env%dbcsr_dist, sab_orb=sub_env%sab_orb)
412 END IF
413 ELSE
414 cpabort("Unknown kernel type")
415 END IF
416
417 CALL timestop(handle)
418
419 END SUBROUTINE tddfpt_sub_env_init
420
421! **************************************************************************************************
422!> \brief Release parallel group environment
423!> \param sub_env parallel group environment (modified on exit)
424!> \par History
425!> * 01.2017 created [Sergey Chulkov]
426! **************************************************************************************************
427 SUBROUTINE tddfpt_sub_env_release(sub_env)
428 TYPE(tddfpt_subgroup_env_type), INTENT(inout) :: sub_env
429
430 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_sub_env_release'
431
432 INTEGER :: handle, i
433
434 CALL timeset(routinen, handle)
435
436 IF (sub_env%is_mgrid) THEN
437 IF (ASSOCIATED(sub_env%task_list_aux_fit)) &
438 CALL deallocate_task_list(sub_env%task_list_aux_fit)
439
440 IF (ASSOCIATED(sub_env%task_list_aux_fit_soft)) &
441 CALL deallocate_task_list(sub_env%task_list_aux_fit_soft)
442
443 IF (ASSOCIATED(sub_env%task_list_orb)) &
444 CALL deallocate_task_list(sub_env%task_list_orb)
445
446 IF (ASSOCIATED(sub_env%task_list_orb_soft)) &
447 CALL deallocate_task_list(sub_env%task_list_orb_soft)
448
449 CALL release_neighbor_list_sets(sub_env%sab_aux_fit)
450 CALL release_neighbor_list_sets(sub_env%sab_orb)
451
452 IF (ASSOCIATED(sub_env%dbcsr_dist)) THEN
453 CALL dbcsr_distribution_release(sub_env%dbcsr_dist)
454 DEALLOCATE (sub_env%dbcsr_dist)
455 END IF
456
457 IF (ASSOCIATED(sub_env%dist_2d)) &
458 CALL distribution_2d_release(sub_env%dist_2d)
459 END IF
460
461 ! GAPW
462 IF (ASSOCIATED(sub_env%local_rho_set)) THEN
463 CALL local_rho_set_release(sub_env%local_rho_set)
464 END IF
465 IF (ASSOCIATED(sub_env%hartree_local)) THEN
466 CALL hartree_local_release(sub_env%hartree_local)
467 END IF
468 IF (ASSOCIATED(sub_env%local_rho_set_admm)) THEN
469 CALL local_rho_set_release(sub_env%local_rho_set_admm)
470 END IF
471
472 ! if TDDFPT-specific plane-wave environment has not been requested,
473 ! the pointers sub_env%dbcsr_dist, sub_env%sab_*, and sub_env%task_list_*
474 ! point to the corresponding ground-state variables from qs_env
475 ! and should not be deallocated
476
477 CALL pw_env_release(sub_env%pw_env)
478
479 sub_env%is_mgrid = .false.
480
481 IF (sub_env%is_split .AND. ASSOCIATED(sub_env%admm_A)) THEN
482 CALL cp_fm_release(sub_env%admm_A)
483 DEALLOCATE (sub_env%admm_A)
484 NULLIFY (sub_env%admm_A)
485 END IF
486
487 IF (sub_env%is_split) THEN
488 DO i = SIZE(sub_env%mos_occ), 1, -1
489 CALL cp_fm_release(sub_env%mos_occ(i))
490 END DO
491 DO i = SIZE(sub_env%mos_active), 1, -1
492 CALL cp_fm_release(sub_env%mos_active(i))
493 END DO
494 END IF
495 DEALLOCATE (sub_env%mos_occ)
496 DEALLOCATE (sub_env%mos_active)
497
498 CALL cp_blacs_env_release(sub_env%blacs_env)
499 CALL mp_para_env_release(sub_env%para_env)
500
501 IF (ALLOCATED(sub_env%group_distribution)) &
502 DEALLOCATE (sub_env%group_distribution)
503
504 sub_env%is_split = .false.
505
506 CALL timestop(handle)
507
508 END SUBROUTINE tddfpt_sub_env_release
509
510! **************************************************************************************************
511!> \brief Replace the global multi-grid related parameters in qs_control by the ones given in the
512!> TDDFPT/MGRID subsection. The original parameters are stored into the 'mgrid_saved'
513!> variable.
514!> \param qs_control Quickstep control parameters (modified on exit)
515!> \param tddfpt_control TDDFPT control parameters
516!> \param mgrid_saved structure to hold global MGRID-related parameters (initialised on exit)
517!> \par History
518!> * 09.2016 created [Sergey Chulkov]
519!> * 01.2017 moved from qs_tddfpt2_methods [Sergey Chulkov]
520!> \note the code to build the 'e_cutoff' list was taken from the subroutine read_mgrid_section()
521! **************************************************************************************************
522 SUBROUTINE init_tddfpt_mgrid(qs_control, tddfpt_control, mgrid_saved)
523 TYPE(qs_control_type), POINTER :: qs_control
524 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
525 TYPE(mgrid_saved_parameters), INTENT(out) :: mgrid_saved
526
527 CHARACTER(LEN=*), PARAMETER :: routinen = 'init_tddfpt_mgrid'
528
529 INTEGER :: handle, igrid, ngrids
530
531 CALL timeset(routinen, handle)
532
533 ! ++ save global plane-wave grid parameters to the variable 'mgrid_saved'
534 mgrid_saved%commensurate_mgrids = qs_control%commensurate_mgrids
535 mgrid_saved%realspace_mgrids = qs_control%realspace_mgrids
536 mgrid_saved%skip_load_balance = qs_control%skip_load_balance_distributed
537 mgrid_saved%cutoff = qs_control%cutoff
538 mgrid_saved%progression_factor = qs_control%progression_factor
539 mgrid_saved%relative_cutoff = qs_control%relative_cutoff
540 mgrid_saved%e_cutoff => qs_control%e_cutoff
541
542 ! ++ set parameters from 'tddfpt_control' as default ones for all newly allocated plane-wave grids
543 qs_control%commensurate_mgrids = tddfpt_control%mgrid_commensurate_mgrids
544 qs_control%realspace_mgrids = tddfpt_control%mgrid_realspace_mgrids
545 qs_control%skip_load_balance_distributed = tddfpt_control%mgrid_skip_load_balance
546 qs_control%cutoff = tddfpt_control%mgrid_cutoff
547 qs_control%progression_factor = tddfpt_control%mgrid_progression_factor
548 qs_control%relative_cutoff = tddfpt_control%mgrid_relative_cutoff
549
550 ALLOCATE (qs_control%e_cutoff(tddfpt_control%mgrid_ngrids))
551 ngrids = tddfpt_control%mgrid_ngrids
552 IF (ASSOCIATED(tddfpt_control%mgrid_e_cutoff)) THEN
553 ! following read_mgrid_section() there is a magic scale factor there (0.5_dp)
554 DO igrid = 1, ngrids
555 qs_control%e_cutoff(igrid) = tddfpt_control%mgrid_e_cutoff(igrid)*0.5_dp
556 END DO
557 ! ++ round 'qs_control%cutoff' upward to the nearest sub-grid's cutoff value;
558 ! here we take advantage of the fact that the array 'e_cutoff' has been sorted in descending order
559 DO igrid = ngrids, 1, -1
560 IF (qs_control%cutoff <= qs_control%e_cutoff(igrid)) THEN
561 qs_control%cutoff = qs_control%e_cutoff(igrid)
562 EXIT
563 END IF
564 END DO
565 ! igrid == 0 if qs_control%cutoff is larger than the largest manually provided cutoff value;
566 ! use the largest actual value
567 IF (igrid <= 0) &
568 qs_control%cutoff = qs_control%e_cutoff(1)
569 ELSE
570 qs_control%e_cutoff(1) = qs_control%cutoff
571 DO igrid = 2, ngrids
572 qs_control%e_cutoff(igrid) = qs_control%e_cutoff(igrid - 1)/qs_control%progression_factor
573 END DO
574 END IF
575
576 CALL timestop(handle)
577 END SUBROUTINE init_tddfpt_mgrid
578
579! **************************************************************************************************
580!> \brief Restore the global multi-grid related parameters stored in the 'mgrid_saved' variable.
581!> \param qs_control Quickstep control parameters (modified on exit)
582!> \param mgrid_saved structure that holds global MGRID-related parameters
583!> \par History
584!> * 09.2016 created [Sergey Chulkov]
585! **************************************************************************************************
586 SUBROUTINE restore_qs_mgrid(qs_control, mgrid_saved)
587 TYPE(qs_control_type), POINTER :: qs_control
588 TYPE(mgrid_saved_parameters), INTENT(in) :: mgrid_saved
589
590 CHARACTER(LEN=*), PARAMETER :: routinen = 'restore_qs_mgrid'
591
592 INTEGER :: handle
593
594 CALL timeset(routinen, handle)
595
596 IF (ASSOCIATED(qs_control%e_cutoff)) &
597 DEALLOCATE (qs_control%e_cutoff)
598
599 qs_control%commensurate_mgrids = mgrid_saved%commensurate_mgrids
600 qs_control%realspace_mgrids = mgrid_saved%realspace_mgrids
601 qs_control%skip_load_balance_distributed = mgrid_saved%skip_load_balance
602 qs_control%cutoff = mgrid_saved%cutoff
603 qs_control%progression_factor = mgrid_saved%progression_factor
604 qs_control%relative_cutoff = mgrid_saved%relative_cutoff
605 qs_control%e_cutoff => mgrid_saved%e_cutoff
606
607 CALL timestop(handle)
608 END SUBROUTINE restore_qs_mgrid
609
610! **************************************************************************************************
611!> \brief Distribute atoms across the two-dimensional grid of processors.
612!> \param distribution_2d new two-dimensional distribution of pairs of particles
613!> (allocated and initialised on exit)
614!> \param dbcsr_dist new DBCSR distribution (allocated and initialised on exit)
615!> \param blacs_env BLACS parallel environment
616!> \param qs_env Quickstep environment
617!> \par History
618!> * 09.2016 created [Sergey Chulkov]
619!> * 01.2017 moved from qs_tddfpt2_methods [Sergey Chulkov]
620! **************************************************************************************************
621 SUBROUTINE tddfpt_build_distribution_2d(distribution_2d, dbcsr_dist, blacs_env, qs_env)
622 TYPE(distribution_2d_type), POINTER :: distribution_2d
623 TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist
624 TYPE(cp_blacs_env_type), POINTER :: blacs_env
625 TYPE(qs_environment_type), POINTER :: qs_env
626
627 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_build_distribution_2d'
628
629 INTEGER :: handle
630 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
631 TYPE(cell_type), POINTER :: cell
632 TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
633 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
634 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
635 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
636 TYPE(section_vals_type), POINTER :: input
637
638 CALL timeset(routinen, handle)
639
640 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, cell=cell, input=input, &
641 molecule_kind_set=molecule_kind_set, molecule_set=molecule_set, &
642 particle_set=particle_set, qs_kind_set=qs_kind_set)
643
644 NULLIFY (distribution_2d)
645 CALL distribute_molecules_2d(cell=cell, &
646 atomic_kind_set=atomic_kind_set, &
647 particle_set=particle_set, &
648 qs_kind_set=qs_kind_set, &
649 molecule_kind_set=molecule_kind_set, &
650 molecule_set=molecule_set, &
651 distribution_2d=distribution_2d, &
652 blacs_env=blacs_env, &
653 force_env_section=input)
654
655 ALLOCATE (dbcsr_dist)
656 CALL cp_dbcsr_dist2d_to_dist(distribution_2d, dbcsr_dist)
657
658 CALL timestop(handle)
659 END SUBROUTINE tddfpt_build_distribution_2d
660
661! **************************************************************************************************
662!> \brief Build task and neighbour lists for the given plane wave environment and basis set.
663!> \param task_list new task list (allocated and initialised on exit)
664!> \param sab new list of neighbours (allocated and initialised on exit)
665!> \param basis_type type of the basis set
666!> \param distribution_2d two-dimensional distribution of pairs of particles
667!> \param pw_env plane wave environment
668!> \param qs_env Quickstep environment
669!> \param skip_load_balance do not perform load balancing
670!> \param reorder_grid_ranks re-optimise grid ranks and re-create the real-space grid descriptor
671!> as well as grids
672!> \par History
673!> * 09.2016 created [Sergey Chulkov]
674!> * 01.2017 moved from qs_tddfpt2_methods [Sergey Chulkov]
675! **************************************************************************************************
676 SUBROUTINE tddfpt_build_tasklist(task_list, sab, basis_type, distribution_2d, pw_env, qs_env, &
677 skip_load_balance, reorder_grid_ranks)
678 TYPE(task_list_type), POINTER :: task_list
679 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
680 POINTER :: sab
681 CHARACTER(len=*), INTENT(in) :: basis_type
682 TYPE(distribution_2d_type), POINTER :: distribution_2d
683 TYPE(pw_env_type), POINTER :: pw_env
684 TYPE(qs_environment_type), POINTER :: qs_env
685 LOGICAL, INTENT(in) :: skip_load_balance, reorder_grid_ranks
686
687 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_build_tasklist'
688
689 INTEGER :: handle, ikind, nkinds
690 LOGICAL, ALLOCATABLE, DIMENSION(:) :: orb_present
691 REAL(kind=dp) :: subcells
692 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: orb_radius
693 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: pair_radius
694 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
695 TYPE(cell_type), POINTER :: cell
696 TYPE(distribution_1d_type), POINTER :: local_particles
697 TYPE(gto_basis_set_type), POINTER :: orb_basis_set
698 TYPE(local_atoms_type), ALLOCATABLE, DIMENSION(:) :: atom2d
699 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
700 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
701 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
702 TYPE(qs_ks_env_type), POINTER :: ks_env
703 TYPE(section_vals_type), POINTER :: input
704
705 CALL timeset(routinen, handle)
706
707 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, cell=cell, input=input, &
708 ks_env=ks_env, local_particles=local_particles, molecule_set=molecule_set, &
709 particle_set=particle_set, qs_kind_set=qs_kind_set)
710
711 nkinds = SIZE(atomic_kind_set)
712
713 IF (.NOT. (ASSOCIATED(sab))) THEN
714 ALLOCATE (atom2d(nkinds))
715 CALL atom2d_build(atom2d, local_particles, distribution_2d, atomic_kind_set, &
716 molecule_set, molecule_only=.false., particle_set=particle_set)
717
718 ALLOCATE (orb_present(nkinds))
719 ALLOCATE (orb_radius(nkinds))
720 ALLOCATE (pair_radius(nkinds, nkinds))
721
722 DO ikind = 1, nkinds
723 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, basis_type=basis_type)
724 IF (ASSOCIATED(orb_basis_set)) THEN
725 orb_present(ikind) = .true.
726 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, kind_radius=orb_radius(ikind))
727 ELSE
728 orb_present(ikind) = .false.
729 orb_radius(ikind) = 0.0_dp
730 END IF
731 END DO
732
733 CALL pair_radius_setup(orb_present, orb_present, orb_radius, orb_radius, pair_radius)
734
735 NULLIFY (sab)
736 CALL section_vals_val_get(input, "DFT%SUBCELLS", r_val=subcells)
737 CALL build_neighbor_lists(sab, particle_set, atom2d, cell, pair_radius, &
738 mic=.false., subcells=subcells, molecular=.false., nlname="sab_orb")
739
740 CALL atom2d_cleanup(atom2d)
741 DEALLOCATE (atom2d, orb_present, orb_radius, pair_radius)
742 END IF
743
744 CALL allocate_task_list(task_list)
745 CALL generate_qs_task_list(ks_env, task_list, basis_type=basis_type, &
746 reorder_rs_grid_ranks=reorder_grid_ranks, &
747 skip_load_balance_distributed=skip_load_balance, &
748 pw_env_external=pw_env, sab_orb_external=sab)
749
750 CALL timestop(handle)
751 END SUBROUTINE tddfpt_build_tasklist
752
753! **************************************************************************************************
754!> \brief Create a DBCSR matrix based on a template matrix, distribution object, and the list of
755!> neighbours.
756!> \param matrix matrix to create
757!> \param template template matrix
758!> \param dbcsr_dist DBCSR distribution
759!> \param sab list of neighbours
760!> \par History
761!> * 09.2016 created [Sergey Chulkov]
762!> * 01.2017 moved from qs_tddfpt2_methods [Sergey Chulkov]
763! **************************************************************************************************
764 SUBROUTINE tddfpt_dbcsr_create_by_dist(matrix, template, dbcsr_dist, sab)
765 TYPE(dbcsr_type), POINTER :: matrix, template
766 TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist
767 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
768 POINTER :: sab
769
770 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_dbcsr_create_by_dist'
771
772 CHARACTER :: matrix_type
773 CHARACTER(len=default_string_length) :: matrix_name
774 INTEGER :: handle
775 INTEGER, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes
776
777 CALL timeset(routinen, handle)
778
779 cpassert(ASSOCIATED(template))
780 CALL dbcsr_get_info(template, row_blk_size=row_blk_sizes, col_blk_size=col_blk_sizes, &
781 name=matrix_name, matrix_type=matrix_type)
782
783 IF (ASSOCIATED(matrix)) THEN
784 CALL dbcsr_release(matrix)
785 ELSE
786 ALLOCATE (matrix)
787 END IF
788
789 CALL dbcsr_create(matrix, matrix_name, dbcsr_dist, matrix_type, row_blk_sizes, col_blk_sizes)
790 CALL cp_dbcsr_alloc_block_from_nbl(matrix, sab)
791
792 CALL timestop(handle)
793
794 END SUBROUTINE tddfpt_dbcsr_create_by_dist
795
796! **************************************************************************************************
797!> \brief Replicate a globally distributed matrix across all sub-groups. At the end
798!> every sub-group will hold a local copy of the original globally distributed matrix.
799!>
800!> |--------------------|
801!> fm_src | 0 1 2 3 |
802!> |--------------------|
803!> / MPI ranks \
804!> |/_ _\|
805!> |--------------------| |--------------------|
806!> fm_dest_subgroup0 | 0 1 | | 2 3 | fm_dest_subgroup1
807!> |--------------------| |--------------------|
808!> subgroup 0 subgroup 1
809!>
810!> \param fm_src globally distributed matrix to replicate
811!> \param fm_dest_sub subgroup-specific copy of the replicated matrix
812!> \param sub_env subgroup environment
813!> \par History
814!> * 09.2016 created [Sergey Chulkov]
815!> * 01.2017 moved from qs_tddfpt2_methods [Sergey Chulkov]
816! **************************************************************************************************
817 SUBROUTINE tddfpt_fm_replicate_across_subgroups(fm_src, fm_dest_sub, sub_env)
818 TYPE(cp_fm_type), INTENT(IN) :: fm_src, fm_dest_sub
819 TYPE(tddfpt_subgroup_env_type), INTENT(in) :: sub_env
820
821 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_fm_replicate_across_subgroups'
822
823 INTEGER :: handle, igroup, igroup_local, ncols_global_dest, ncols_global_src, ngroups, &
824 nrows_global_dest, nrows_global_src
825 TYPE(cp_blacs_env_type), POINTER :: blacs_env_global
826 TYPE(cp_fm_type) :: fm_null
827 TYPE(mp_para_env_type), POINTER :: para_env_global
828
829 IF (sub_env%is_split) THEN
830 CALL timeset(routinen, handle)
831
832 CALL cp_fm_get_info(fm_src, nrow_global=nrows_global_src, ncol_global=ncols_global_src, &
833 context=blacs_env_global, para_env=para_env_global)
834 CALL cp_fm_get_info(fm_dest_sub, nrow_global=nrows_global_dest, ncol_global=ncols_global_dest)
835
836 IF (debug_this_module) THEN
837 cpassert(nrows_global_src == nrows_global_dest)
838 cpassert(ncols_global_src == ncols_global_dest)
839 END IF
840
841 igroup_local = sub_env%group_distribution(para_env_global%mepos)
842 ngroups = sub_env%ngroups
843
844 DO igroup = 0, ngroups - 1
845 IF (igroup == igroup_local) THEN
846 CALL cp_fm_copy_general(fm_src, fm_dest_sub, para_env_global)
847 ELSE
848 CALL cp_fm_copy_general(fm_src, fm_null, para_env_global)
849 END IF
850 END DO
851
852 CALL timestop(handle)
853 END IF
854 END SUBROUTINE tddfpt_fm_replicate_across_subgroups
855END MODULE qs_tddfpt2_subgroups
856
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:89
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:593
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)
...
Definition basis_set_types.F:631
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:642
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:807
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1132
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:419
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:351
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:1615
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:1087
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:169
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:230
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:475
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:17
input_constants::tddfpt_kernel_none
integer, parameter, public tddfpt_kernel_none
Definition input_constants.F:584
input_constants::tddfpt_kernel_full
integer, parameter, public tddfpt_kernel_full
Definition input_constants.F:584
input_constants::tddfpt_kernel_stda
integer, parameter, public tddfpt_kernel_stda
Definition input_constants.F:584
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:1047
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:1984
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:163
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:132
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
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, 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, 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, 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:526
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, 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, 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:468
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:206
qs_local_rho_types::local_rho_set_release
subroutine, public local_rho_set_release(local_rho_set)
...
Definition qs_local_rho_types.F:227
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:1095
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:132
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:1665
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:1067
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:174
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:402
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:916
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:182
qs_tddfpt2_subgroups::tddfpt_sub_env_release
subroutine, public tddfpt_sub_env_release(sub_env)
Release parallel group environment.
Definition qs_tddfpt2_subgroups.F:428
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:818
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:765
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)
...
Definition task_list_methods.F:118
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:628
cp_control_types::qs_control_type
Definition cp_control_types.F:396
cp_control_types::tddfpt2_control_type
Definition cp_control_types.F:507
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:115
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:721
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
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177
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:102
task_list_types::task_list_type
Definition task_list_types.F:58