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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 2000-2024 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_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
22 USE cp_dbcsr_operations, ONLY: cp_dbcsr_dist2d_to_dist
23 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
24 cp_fm_struct_release,&
25 cp_fm_struct_type
26 USE cp_fm_types, ONLY: cp_fm_copy_general,&
27 cp_fm_create,&
28 cp_fm_get_info,&
29 cp_fm_release,&
30 cp_fm_type
31 USE dbcsr_api, ONLY: dbcsr_create,&
32 dbcsr_distribution_release,&
33 dbcsr_distribution_type,&
34 dbcsr_get_info,&
35 dbcsr_release,&
36 dbcsr_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 !> 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 !> group-specific copy of the ADMM A matrix 'admm_type%A'
120 TYPE(cp_fm_type), POINTER :: admm_a => null()
121 !
122 !> indicates that a set of multi-grids has been allocated; if it is .FALSE. all the components
123 !> below point to the corresponding global variables and can be accessed
124 LOGICAL :: is_mgrid = .false.
125 !> group-specific DBCSR distribution
126 TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist => null()
127 !> group-specific two-dimensional distribution of pairs of particles
128 TYPE(distribution_2d_type), POINTER :: dist_2d => null()
129 !> group-specific plane wave environment
130 TYPE(pw_env_type), POINTER :: pw_env => null()
131 !> lists of neighbours in auxiliary and primary basis sets
132 TYPE(neighbor_list_set_p_type), &
133 DIMENSION(:), POINTER :: sab_aux_fit => null(), sab_orb => null()
134 !> task lists in auxiliary and primary basis sets
135 TYPE(task_list_type), POINTER :: task_list_aux_fit => null(), task_list_orb => null()
136 !> soft task lists in auxiliary and primary basis sets
137 TYPE(task_list_type), POINTER :: task_list_aux_fit_soft => null(), task_list_orb_soft => null()
138 !> GAPW local atomic grids
139 TYPE(hartree_local_type), POINTER :: hartree_local => null()
140 TYPE(local_rho_type), POINTER :: local_rho_set => null()
141 TYPE(local_rho_type), POINTER :: local_rho_set_admm => null()
142 END TYPE tddfpt_subgroup_env_type
143
144! **************************************************************************************************
145!> \brief Structure to save global multi-grid related parameters.
146!> \par History
147!> * 09.2016 created [Sergey Chulkov]
148!> * 01.2017 moved from qs_tddfpt2_methods [Sergey Chulkov]
149! **************************************************************************************************
150 TYPE mgrid_saved_parameters
151 !> create commensurate grids
152 LOGICAL :: commensurate_mgrids = .false.
153 !> create real-space grids
154 LOGICAL :: realspace_mgrids = .false.
155 !> do not perform load balancing
156 LOGICAL :: skip_load_balance = .false.
157 !> cutoff value at the finest grid level
158 REAL(kind=dp) :: cutoff = 0.0_dp
159 !> inverse scale factor
160 REAL(kind=dp) :: progression_factor = 0.0_dp
161 !> relative cutoff
162 REAL(kind=dp) :: relative_cutoff = 0.0_dp
163 !> list of explicitly given cutoff values
164 REAL(kind=dp), DIMENSION(:), POINTER :: e_cutoff => null()
165 END TYPE mgrid_saved_parameters
166
167CONTAINS
168
169! **************************************************************************************************
170!> \brief Split MPI communicator to create a set of parallel (sub)groups.
171!> \param sub_env parallel group environment (initialised on exit)
172!> \param qs_env Quickstep environment
173!> \param mos_occ ground state molecular orbitals in primary atomic basis set
174!> \param kernel Type of kernel (full/sTDA) that will be used
175!> \par History
176!> * 01.2017 (sub)group-related code has been moved here from the main subroutine tddfpt()
177!> [Sergey Chulkov]
178! **************************************************************************************************
179 SUBROUTINE tddfpt_sub_env_init(sub_env, qs_env, mos_occ, kernel)
180 TYPE(tddfpt_subgroup_env_type), INTENT(out) :: sub_env
181 TYPE(qs_environment_type), POINTER :: qs_env
182 TYPE(cp_fm_type), DIMENSION(:), INTENT(in) :: mos_occ
183 INTEGER, INTENT(in) :: kernel
184
185 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_sub_env_init'
186
187 INTEGER :: handle, ispin, nao, nao_aux, natom, &
188 nmo_occ, nspins
189 TYPE(admm_type), POINTER :: admm_env
190 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
191 TYPE(cp_blacs_env_type), POINTER :: blacs_env_global
192 TYPE(cp_fm_struct_type), POINTER :: fm_struct
193 TYPE(dft_control_type), POINTER :: dft_control
194 TYPE(mgrid_saved_parameters) :: mgrid_saved
195 TYPE(mp_para_env_type), POINTER :: para_env_global
196 TYPE(pw_env_type), POINTER :: pw_env_global
197 TYPE(qs_control_type), POINTER :: qs_control
198 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
199 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
200
201 CALL timeset(routinen, handle)
202
203 nspins = SIZE(mos_occ)
204
205 CALL get_qs_env(qs_env, blacs_env=blacs_env_global, dft_control=dft_control, &
206 para_env=para_env_global, pw_env=pw_env_global)
207
208 tddfpt_control => dft_control%tddfpt2_control
209 qs_control => dft_control%qs_control
210
211 ! ++ split mpi communicator if
212 ! a) the requested number of processors per group > 0
213 ! (means that the split has been requested explicitly), and
214 ! b) the number of subgroups is >= 2
215 sub_env%is_split = tddfpt_control%nprocs > 0 .AND. tddfpt_control%nprocs*2 <= para_env_global%num_pe
216
217 ALLOCATE (sub_env%mos_occ(nspins))
218 NULLIFY (sub_env%admm_A)
219
220 IF (sub_env%is_split) THEN
221 ALLOCATE (sub_env%group_distribution(0:para_env_global%num_pe - 1))
222
223 ALLOCATE (sub_env%para_env)
224 CALL sub_env%para_env%from_split(comm=para_env_global, ngroups=sub_env%ngroups, &
225 group_distribution=sub_env%group_distribution, subgroup_min_size=tddfpt_control%nprocs)
226
227 ! ++ create a new parallel environment based on the given sub-communicator)
228 NULLIFY (sub_env%blacs_env)
229
230 ! use the default (SQUARE) BLACS grid layout and non-repeatable BLACS collective operations
231 ! by omitting optional parameters 'blacs_grid_layout' and 'blacs_repeatable'.
232 ! Ideally we should take these parameters from the variables globenv%blacs_grid_layout and
233 ! globenv%blacs_repeatable, however the global environment is not available
234 ! from the subroutine 'qs_energies_properties'.
235 CALL cp_blacs_env_create(sub_env%blacs_env, sub_env%para_env)
236
237 NULLIFY (fm_struct)
238
239 DO ispin = 1, nspins
240 CALL cp_fm_get_info(mos_occ(ispin), nrow_global=nao, ncol_global=nmo_occ)
241 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nmo_occ, context=sub_env%blacs_env)
242 CALL cp_fm_create(sub_env%mos_occ(ispin), fm_struct)
243 CALL cp_fm_struct_release(fm_struct)
244 CALL tddfpt_fm_replicate_across_subgroups(fm_src=mos_occ(ispin), &
245 fm_dest_sub=sub_env%mos_occ(ispin), sub_env=sub_env)
246 END DO
247
248 IF (dft_control%do_admm) THEN
249 CALL get_qs_env(qs_env, admm_env=admm_env)
250 CALL cp_fm_get_info(admm_env%A, nrow_global=nao_aux, ncol_global=nao)
251 CALL cp_fm_struct_create(fm_struct, nrow_global=nao_aux, ncol_global=nao, context=sub_env%blacs_env)
252 ALLOCATE (sub_env%admm_A)
253 CALL cp_fm_create(sub_env%admm_A, fm_struct)
254 CALL cp_fm_struct_release(fm_struct)
255 CALL tddfpt_fm_replicate_across_subgroups(fm_src=admm_env%A, fm_dest_sub=sub_env%admm_A, sub_env=sub_env)
256 END IF
257 ELSE
258 CALL para_env_global%retain()
259 sub_env%para_env => para_env_global
260
261 CALL blacs_env_global%retain()
262 sub_env%blacs_env => blacs_env_global
263
264 sub_env%mos_occ(:) = mos_occ(:)
265
266 IF (dft_control%do_admm) THEN
267 CALL get_qs_env(qs_env, admm_env=admm_env)
268 sub_env%admm_A => admm_env%A
269 END IF
270 END IF
271
272 IF (kernel == tddfpt_kernel_full) THEN
273 ! ++ allocate a new plane wave environment
274 sub_env%is_mgrid = sub_env%is_split .OR. tddfpt_control%mgrid_is_explicit
275
276 NULLIFY (sub_env%dbcsr_dist, sub_env%dist_2d)
277 NULLIFY (sub_env%sab_orb, sub_env%sab_aux_fit)
278 NULLIFY (sub_env%task_list_orb, sub_env%task_list_aux_fit)
279 NULLIFY (sub_env%task_list_orb_soft, sub_env%task_list_aux_fit_soft)
280
281 IF (sub_env%is_mgrid) THEN
282 IF (tddfpt_control%mgrid_is_explicit) &
283 CALL init_tddfpt_mgrid(qs_control, tddfpt_control, mgrid_saved)
284
285 NULLIFY (sub_env%pw_env)
286
287 CALL pw_env_create(sub_env%pw_env)
288 CALL pw_env_rebuild(sub_env%pw_env, qs_env, sub_env%para_env)
289
290 CALL tddfpt_build_distribution_2d(distribution_2d=sub_env%dist_2d, dbcsr_dist=sub_env%dbcsr_dist, &
291 blacs_env=sub_env%blacs_env, qs_env=qs_env)
292 CALL tddfpt_build_tasklist(task_list=sub_env%task_list_orb, sab=sub_env%sab_orb, basis_type="ORB", &
293 distribution_2d=sub_env%dist_2d, pw_env=sub_env%pw_env, qs_env=qs_env, &
294 soft_valid=.false., skip_load_balance=qs_control%skip_load_balance_distributed, &
295 reorder_grid_ranks=.true.)
296 IF (qs_control%gapw .OR. qs_control%gapw_xc) THEN
297 CALL tddfpt_build_tasklist(task_list=sub_env%task_list_orb_soft, sab=sub_env%sab_orb, basis_type="ORB", &
298 distribution_2d=sub_env%dist_2d, pw_env=sub_env%pw_env, qs_env=qs_env, &
299 soft_valid=.true., skip_load_balance=qs_control%skip_load_balance_distributed, &
300 reorder_grid_ranks=.true.)
301 END IF
302
303 IF (dft_control%do_admm) THEN
304 CALL tddfpt_build_tasklist(task_list=sub_env%task_list_aux_fit, sab=sub_env%sab_aux_fit, &
305 basis_type="AUX_FIT", distribution_2d=sub_env%dist_2d, &
306 pw_env=sub_env%pw_env, qs_env=qs_env, soft_valid=.false., &
307 skip_load_balance=qs_control%skip_load_balance_distributed, &
308 reorder_grid_ranks=.false.)
309 IF (qs_control%gapw .OR. qs_control%gapw_xc) THEN
310 CALL tddfpt_build_tasklist(task_list=sub_env%task_list_aux_fit_soft, sab=sub_env%sab_aux_fit, &
311 basis_type="AUX_FIT", distribution_2d=sub_env%dist_2d, &
312 pw_env=sub_env%pw_env, qs_env=qs_env, soft_valid=.true., &
313 skip_load_balance=qs_control%skip_load_balance_distributed, &
314 reorder_grid_ranks=.false.)
315 END IF
316 END IF
317
318 IF (tddfpt_control%mgrid_is_explicit) &
319 CALL restore_qs_mgrid(qs_control, mgrid_saved)
320 ELSE
321 CALL pw_env_retain(pw_env_global)
322 sub_env%pw_env => pw_env_global
323
324 CALL get_qs_env(qs_env, dbcsr_dist=sub_env%dbcsr_dist, &
325 sab_orb=sub_env%sab_orb, task_list=sub_env%task_list_orb)
326 IF (dft_control%do_admm) THEN
327 CALL get_admm_env(admm_env, sab_aux_fit=sub_env%sab_aux_fit, &
328 task_list_aux_fit=sub_env%task_list_aux_fit)
329 IF (qs_control%gapw .OR. qs_control%gapw_xc) THEN
330 sub_env%task_list_aux_fit_soft => admm_env%admm_gapw_env%task_list
331 END IF
332 END IF
333 IF (qs_control%gapw .OR. qs_control%gapw_xc) THEN
334 CALL get_qs_env(qs_env, task_list_soft=sub_env%task_list_orb_soft)
335 END IF
336 END IF
337
338 ! GAPW initializations
339 IF (dft_control%qs_control%gapw) THEN
340 CALL get_qs_env(qs_env, &
341 atomic_kind_set=atomic_kind_set, &
342 natom=natom, &
343 qs_kind_set=qs_kind_set)
344
345 CALL local_rho_set_create(sub_env%local_rho_set)
346 CALL allocate_rho_atom_internals(sub_env%local_rho_set%rho_atom_set, atomic_kind_set, &
347 qs_kind_set, dft_control, sub_env%para_env)
348
349 CALL init_rho0(sub_env%local_rho_set, qs_env, dft_control%qs_control%gapw_control, &
350 zcore=0.0_dp)
351 CALL rho0_s_grid_create(sub_env%pw_env, sub_env%local_rho_set%rho0_mpole)
352 CALL hartree_local_create(sub_env%hartree_local)
353 CALL init_coulomb_local(sub_env%hartree_local, natom)
354 ELSEIF (dft_control%qs_control%gapw_xc) THEN
355 CALL get_qs_env(qs_env, &
356 atomic_kind_set=atomic_kind_set, &
357 qs_kind_set=qs_kind_set)
358 CALL local_rho_set_create(sub_env%local_rho_set)
359 CALL allocate_rho_atom_internals(sub_env%local_rho_set%rho_atom_set, atomic_kind_set, &
360 qs_kind_set, dft_control, sub_env%para_env)
361 END IF
362
363 ! ADMM/GAPW
364 IF (dft_control%do_admm) THEN
365 IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
366 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set)
367 CALL local_rho_set_create(sub_env%local_rho_set_admm)
368 CALL allocate_rho_atom_internals(sub_env%local_rho_set_admm%rho_atom_set, atomic_kind_set, &
369 admm_env%admm_gapw_env%admm_kind_set, &
370 dft_control, sub_env%para_env)
371 END IF
372 END IF
373
374 ELSE IF (kernel == tddfpt_kernel_stda) THEN
375 sub_env%is_mgrid = .false.
376 NULLIFY (sub_env%dbcsr_dist, sub_env%dist_2d)
377 NULLIFY (sub_env%sab_orb, sub_env%sab_aux_fit)
378 NULLIFY (sub_env%task_list_orb, sub_env%task_list_orb_soft, sub_env%task_list_aux_fit)
379 NULLIFY (sub_env%pw_env)
380 IF (sub_env%is_split) THEN
381 cpabort('Subsys option not available')
382 ELSE
383 CALL get_qs_env(qs_env, dbcsr_dist=sub_env%dbcsr_dist, sab_orb=sub_env%sab_orb)
384 END IF
385 ELSE IF (kernel == tddfpt_kernel_none) THEN
386 sub_env%is_mgrid = .false.
387 NULLIFY (sub_env%dbcsr_dist, sub_env%dist_2d)
388 NULLIFY (sub_env%sab_orb, sub_env%sab_aux_fit)
389 NULLIFY (sub_env%task_list_orb, sub_env%task_list_orb_soft, sub_env%task_list_aux_fit)
390 NULLIFY (sub_env%pw_env)
391 IF (sub_env%is_split) THEN
392 cpabort('Subsys option not available')
393 ELSE
394 CALL get_qs_env(qs_env, dbcsr_dist=sub_env%dbcsr_dist, sab_orb=sub_env%sab_orb)
395 END IF
396 ELSE
397 cpabort("Unknown kernel type")
398 END IF
399
400 CALL timestop(handle)
401
402 END SUBROUTINE tddfpt_sub_env_init
403
404! **************************************************************************************************
405!> \brief Release parallel group environment
406!> \param sub_env parallel group environment (modified on exit)
407!> \par History
408!> * 01.2017 created [Sergey Chulkov]
409! **************************************************************************************************
410 SUBROUTINE tddfpt_sub_env_release(sub_env)
411 TYPE(tddfpt_subgroup_env_type), INTENT(inout) :: sub_env
412
413 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_sub_env_release'
414
415 INTEGER :: handle, i
416
417 CALL timeset(routinen, handle)
418
419 IF (sub_env%is_mgrid) THEN
420 IF (ASSOCIATED(sub_env%task_list_aux_fit)) &
421 CALL deallocate_task_list(sub_env%task_list_aux_fit)
422
423 IF (ASSOCIATED(sub_env%task_list_orb)) &
424 CALL deallocate_task_list(sub_env%task_list_orb)
425
426 IF (ASSOCIATED(sub_env%task_list_orb_soft)) &
427 CALL deallocate_task_list(sub_env%task_list_orb_soft)
428
429 CALL release_neighbor_list_sets(sub_env%sab_aux_fit)
430 CALL release_neighbor_list_sets(sub_env%sab_orb)
431
432 IF (ASSOCIATED(sub_env%dbcsr_dist)) THEN
433 CALL dbcsr_distribution_release(sub_env%dbcsr_dist)
434 DEALLOCATE (sub_env%dbcsr_dist)
435 END IF
436
437 IF (ASSOCIATED(sub_env%dist_2d)) &
438 CALL distribution_2d_release(sub_env%dist_2d)
439 END IF
440
441 ! GAPW
442 IF (ASSOCIATED(sub_env%local_rho_set)) THEN
443 CALL local_rho_set_release(sub_env%local_rho_set)
444 END IF
445 IF (ASSOCIATED(sub_env%hartree_local)) THEN
446 CALL hartree_local_release(sub_env%hartree_local)
447 END IF
448 IF (ASSOCIATED(sub_env%local_rho_set_admm)) THEN
449 CALL local_rho_set_release(sub_env%local_rho_set_admm)
450 END IF
451
452 ! if TDDFPT-specific plane-wave environment has not been requested,
453 ! the pointers sub_env%dbcsr_dist, sub_env%sab_*, and sub_env%task_list_*
454 ! point to the corresponding ground-state variables from qs_env
455 ! and should not be deallocated
456
457 CALL pw_env_release(sub_env%pw_env)
458
459 sub_env%is_mgrid = .false.
460
461 IF (sub_env%is_split .AND. ASSOCIATED(sub_env%admm_A)) THEN
462 CALL cp_fm_release(sub_env%admm_A)
463 DEALLOCATE (sub_env%admm_A)
464 NULLIFY (sub_env%admm_A)
465 END IF
466
467 IF (sub_env%is_split) THEN
468 DO i = SIZE(sub_env%mos_occ), 1, -1
469 CALL cp_fm_release(sub_env%mos_occ(i))
470 END DO
471 END IF
472 DEALLOCATE (sub_env%mos_occ)
473
474 CALL cp_blacs_env_release(sub_env%blacs_env)
475 CALL mp_para_env_release(sub_env%para_env)
476
477 IF (ALLOCATED(sub_env%group_distribution)) &
478 DEALLOCATE (sub_env%group_distribution)
479
480 sub_env%is_split = .false.
481
482 CALL timestop(handle)
483
484 END SUBROUTINE tddfpt_sub_env_release
485
486! **************************************************************************************************
487!> \brief Replace the global multi-grid related parameters in qs_control by the ones given in the
488!> TDDFPT/MGRID subsection. The original parameters are stored into the 'mgrid_saved'
489!> variable.
490!> \param qs_control Quickstep control parameters (modified on exit)
491!> \param tddfpt_control TDDFPT control parameters
492!> \param mgrid_saved structure to hold global MGRID-related parameters (initialised on exit)
493!> \par History
494!> * 09.2016 created [Sergey Chulkov]
495!> * 01.2017 moved from qs_tddfpt2_methods [Sergey Chulkov]
496!> \note the code to build the 'e_cutoff' list was taken from the subroutine read_mgrid_section()
497! **************************************************************************************************
498 SUBROUTINE init_tddfpt_mgrid(qs_control, tddfpt_control, mgrid_saved)
499 TYPE(qs_control_type), POINTER :: qs_control
500 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
501 TYPE(mgrid_saved_parameters), INTENT(out) :: mgrid_saved
502
503 CHARACTER(LEN=*), PARAMETER :: routinen = 'init_tddfpt_mgrid'
504
505 INTEGER :: handle, igrid, ngrids
506
507 CALL timeset(routinen, handle)
508
509 ! ++ save global plane-wave grid parameters to the variable 'mgrid_saved'
510 mgrid_saved%commensurate_mgrids = qs_control%commensurate_mgrids
511 mgrid_saved%realspace_mgrids = qs_control%realspace_mgrids
512 mgrid_saved%skip_load_balance = qs_control%skip_load_balance_distributed
513 mgrid_saved%cutoff = qs_control%cutoff
514 mgrid_saved%progression_factor = qs_control%progression_factor
515 mgrid_saved%relative_cutoff = qs_control%relative_cutoff
516 mgrid_saved%e_cutoff => qs_control%e_cutoff
517
518 ! ++ set parameters from 'tddfpt_control' as default ones for all newly allocated plane-wave grids
519 qs_control%commensurate_mgrids = tddfpt_control%mgrid_commensurate_mgrids
520 qs_control%realspace_mgrids = tddfpt_control%mgrid_realspace_mgrids
521 qs_control%skip_load_balance_distributed = tddfpt_control%mgrid_skip_load_balance
522 qs_control%cutoff = tddfpt_control%mgrid_cutoff
523 qs_control%progression_factor = tddfpt_control%mgrid_progression_factor
524 qs_control%relative_cutoff = tddfpt_control%mgrid_relative_cutoff
525
526 ALLOCATE (qs_control%e_cutoff(tddfpt_control%mgrid_ngrids))
527 ngrids = tddfpt_control%mgrid_ngrids
528 IF (ASSOCIATED(tddfpt_control%mgrid_e_cutoff)) THEN
529 ! following read_mgrid_section() there is a magic scale factor there (0.5_dp)
530 DO igrid = 1, ngrids
531 qs_control%e_cutoff(igrid) = tddfpt_control%mgrid_e_cutoff(igrid)*0.5_dp
532 END DO
533 ! ++ round 'qs_control%cutoff' upward to the nearest sub-grid's cutoff value;
534 ! here we take advantage of the fact that the array 'e_cutoff' has been sorted in descending order
535 DO igrid = ngrids, 1, -1
536 IF (qs_control%cutoff <= qs_control%e_cutoff(igrid)) THEN
537 qs_control%cutoff = qs_control%e_cutoff(igrid)
538 EXIT
539 END IF
540 END DO
541 ! igrid == 0 if qs_control%cutoff is larger than the largest manually provided cutoff value;
542 ! use the largest actual value
543 IF (igrid <= 0) &
544 qs_control%cutoff = qs_control%e_cutoff(1)
545 ELSE
546 qs_control%e_cutoff(1) = qs_control%cutoff
547 DO igrid = 2, ngrids
548 qs_control%e_cutoff(igrid) = qs_control%e_cutoff(igrid - 1)/qs_control%progression_factor
549 END DO
550 END IF
551
552 CALL timestop(handle)
553 END SUBROUTINE init_tddfpt_mgrid
554
555! **************************************************************************************************
556!> \brief Restore the global multi-grid related parameters stored in the 'mgrid_saved' variable.
557!> \param qs_control Quickstep control parameters (modified on exit)
558!> \param mgrid_saved structure that holds global MGRID-related parameters
559!> \par History
560!> * 09.2016 created [Sergey Chulkov]
561! **************************************************************************************************
562 SUBROUTINE restore_qs_mgrid(qs_control, mgrid_saved)
563 TYPE(qs_control_type), POINTER :: qs_control
564 TYPE(mgrid_saved_parameters), INTENT(in) :: mgrid_saved
565
566 CHARACTER(LEN=*), PARAMETER :: routinen = 'restore_qs_mgrid'
567
568 INTEGER :: handle
569
570 CALL timeset(routinen, handle)
571
572 IF (ASSOCIATED(qs_control%e_cutoff)) &
573 DEALLOCATE (qs_control%e_cutoff)
574
575 qs_control%commensurate_mgrids = mgrid_saved%commensurate_mgrids
576 qs_control%realspace_mgrids = mgrid_saved%realspace_mgrids
577 qs_control%skip_load_balance_distributed = mgrid_saved%skip_load_balance
578 qs_control%cutoff = mgrid_saved%cutoff
579 qs_control%progression_factor = mgrid_saved%progression_factor
580 qs_control%relative_cutoff = mgrid_saved%relative_cutoff
581 qs_control%e_cutoff => mgrid_saved%e_cutoff
582
583 CALL timestop(handle)
584 END SUBROUTINE restore_qs_mgrid
585
586! **************************************************************************************************
587!> \brief Distribute atoms across the two-dimensional grid of processors.
588!> \param distribution_2d new two-dimensional distribution of pairs of particles
589!> (allocated and initialised on exit)
590!> \param dbcsr_dist new DBCSR distribution (allocated and initialised on exit)
591!> \param blacs_env BLACS parallel environment
592!> \param qs_env Quickstep environment
593!> \par History
594!> * 09.2016 created [Sergey Chulkov]
595!> * 01.2017 moved from qs_tddfpt2_methods [Sergey Chulkov]
596! **************************************************************************************************
597 SUBROUTINE tddfpt_build_distribution_2d(distribution_2d, dbcsr_dist, blacs_env, qs_env)
598 TYPE(distribution_2d_type), POINTER :: distribution_2d
599 TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist
600 TYPE(cp_blacs_env_type), POINTER :: blacs_env
601 TYPE(qs_environment_type), POINTER :: qs_env
602
603 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_build_distribution_2d'
604
605 INTEGER :: handle
606 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
607 TYPE(cell_type), POINTER :: cell
608 TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
609 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
610 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
611 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
612 TYPE(section_vals_type), POINTER :: input
613
614 CALL timeset(routinen, handle)
615
616 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, cell=cell, input=input, &
617 molecule_kind_set=molecule_kind_set, molecule_set=molecule_set, &
618 particle_set=particle_set, qs_kind_set=qs_kind_set)
619
620 NULLIFY (distribution_2d)
621 CALL distribute_molecules_2d(cell=cell, &
622 atomic_kind_set=atomic_kind_set, &
623 particle_set=particle_set, &
624 qs_kind_set=qs_kind_set, &
625 molecule_kind_set=molecule_kind_set, &
626 molecule_set=molecule_set, &
627 distribution_2d=distribution_2d, &
628 blacs_env=blacs_env, &
629 force_env_section=input)
630
631 ALLOCATE (dbcsr_dist)
632 CALL cp_dbcsr_dist2d_to_dist(distribution_2d, dbcsr_dist)
633
634 CALL timestop(handle)
635 END SUBROUTINE tddfpt_build_distribution_2d
636
637! **************************************************************************************************
638!> \brief Build task and neighbour lists for the given plane wave environment and basis set.
639!> \param task_list new task list (allocated and initialised on exit)
640!> \param sab new list of neighbours (allocated and initialised on exit)
641!> \param basis_type type of the basis set
642!> \param distribution_2d two-dimensional distribution of pairs of particles
643!> \param pw_env plane wave environment
644!> \param qs_env Quickstep environment
645!> \param soft_valid generate a task list for soft basis functions (GAPW, GAPW_XC)
646!> \param skip_load_balance do not perform load balancing
647!> \param reorder_grid_ranks re-optimise grid ranks and re-create the real-space grid descriptor
648!> as well as grids
649!> \par History
650!> * 09.2016 created [Sergey Chulkov]
651!> * 01.2017 moved from qs_tddfpt2_methods [Sergey Chulkov]
652! **************************************************************************************************
653 SUBROUTINE tddfpt_build_tasklist(task_list, sab, basis_type, distribution_2d, pw_env, qs_env, &
654 soft_valid, skip_load_balance, reorder_grid_ranks)
655 TYPE(task_list_type), POINTER :: task_list
656 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
657 POINTER :: sab
658 CHARACTER(len=*), INTENT(in) :: basis_type
659 TYPE(distribution_2d_type), POINTER :: distribution_2d
660 TYPE(pw_env_type), POINTER :: pw_env
661 TYPE(qs_environment_type), POINTER :: qs_env
662 LOGICAL, INTENT(in) :: soft_valid, skip_load_balance, &
663 reorder_grid_ranks
664
665 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_build_tasklist'
666
667 INTEGER :: handle, ikind, nkinds
668 LOGICAL, ALLOCATABLE, DIMENSION(:) :: orb_present
669 REAL(kind=dp) :: subcells
670 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: orb_radius
671 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: pair_radius
672 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
673 TYPE(cell_type), POINTER :: cell
674 TYPE(distribution_1d_type), POINTER :: local_particles
675 TYPE(gto_basis_set_type), POINTER :: orb_basis_set
676 TYPE(local_atoms_type), ALLOCATABLE, DIMENSION(:) :: atom2d
677 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
678 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
679 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
680 TYPE(qs_ks_env_type), POINTER :: ks_env
681 TYPE(section_vals_type), POINTER :: input
682
683 CALL timeset(routinen, handle)
684
685 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, cell=cell, input=input, &
686 ks_env=ks_env, local_particles=local_particles, molecule_set=molecule_set, &
687 particle_set=particle_set, qs_kind_set=qs_kind_set)
688
689 nkinds = SIZE(atomic_kind_set)
690
691 ALLOCATE (atom2d(nkinds))
692 CALL atom2d_build(atom2d, local_particles, distribution_2d, atomic_kind_set, &
693 molecule_set, molecule_only=.false., particle_set=particle_set)
694
695 ALLOCATE (orb_present(nkinds))
696 ALLOCATE (orb_radius(nkinds))
697 ALLOCATE (pair_radius(nkinds, nkinds))
698
699 DO ikind = 1, nkinds
700 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, basis_type=basis_type)
701 IF (ASSOCIATED(orb_basis_set)) THEN
702 orb_present(ikind) = .true.
703 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, kind_radius=orb_radius(ikind))
704 ELSE
705 orb_present(ikind) = .false.
706 orb_radius(ikind) = 0.0_dp
707 END IF
708 END DO
709
710 CALL pair_radius_setup(orb_present, orb_present, orb_radius, orb_radius, pair_radius)
711
712 NULLIFY (sab)
713 CALL section_vals_val_get(input, "DFT%SUBCELLS", r_val=subcells)
714 CALL build_neighbor_lists(sab, particle_set, atom2d, cell, pair_radius, &
715 mic=.false., subcells=subcells, molecular=.false., nlname="sab_orb")
716
717 CALL atom2d_cleanup(atom2d)
718 DEALLOCATE (atom2d, orb_present, orb_radius, pair_radius)
719
720 CALL allocate_task_list(task_list)
721 CALL generate_qs_task_list(ks_env, task_list, &
722 reorder_rs_grid_ranks=reorder_grid_ranks, soft_valid=soft_valid, &
723 basis_type=basis_type, skip_load_balance_distributed=skip_load_balance, &
724 pw_env_external=pw_env, sab_orb_external=sab)
725
726 CALL timestop(handle)
727 END SUBROUTINE tddfpt_build_tasklist
728
729! **************************************************************************************************
730!> \brief Create a DBCSR matrix based on a template matrix, distribution object, and the list of
731!> neighbours.
732!> \param matrix matrix to create
733!> \param template template matrix
734!> \param dbcsr_dist DBCSR distribution
735!> \param sab list of neighbours
736!> \par History
737!> * 09.2016 created [Sergey Chulkov]
738!> * 01.2017 moved from qs_tddfpt2_methods [Sergey Chulkov]
739! **************************************************************************************************
740 SUBROUTINE tddfpt_dbcsr_create_by_dist(matrix, template, dbcsr_dist, sab)
741 TYPE(dbcsr_type), POINTER :: matrix, template
742 TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist
743 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
744 POINTER :: sab
745
746 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_dbcsr_create_by_dist'
747
748 CHARACTER :: matrix_type
749 CHARACTER(len=default_string_length) :: matrix_name
750 INTEGER :: handle
751 INTEGER, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes
752
753 CALL timeset(routinen, handle)
754
755 cpassert(ASSOCIATED(template))
756 CALL dbcsr_get_info(template, row_blk_size=row_blk_sizes, col_blk_size=col_blk_sizes, &
757 name=matrix_name, matrix_type=matrix_type)
758
759 IF (ASSOCIATED(matrix)) THEN
760 CALL dbcsr_release(matrix)
761 ELSE
762 ALLOCATE (matrix)
763 END IF
764
765 CALL dbcsr_create(matrix, matrix_name, dbcsr_dist, matrix_type, row_blk_sizes, col_blk_sizes, nze=0)
766 CALL cp_dbcsr_alloc_block_from_nbl(matrix, sab)
767
768 CALL timestop(handle)
769
770 END SUBROUTINE tddfpt_dbcsr_create_by_dist
771
772! **************************************************************************************************
773!> \brief Replicate a globally distributed matrix across all sub-groups. At the end
774!> every sub-group will hold a local copy of the original globally distributed matrix.
775!>
776!> |--------------------|
777!> fm_src | 0 1 2 3 |
778!> |--------------------|
779!> / MPI ranks \
780!> |/_ _\|
781!> |--------------------| |--------------------|
782!> fm_dest_subgroup0 | 0 1 | | 2 3 | fm_dest_subgroup1
783!> |--------------------| |--------------------|
784!> subgroup 0 subgroup 1
785!>
786!> \param fm_src globally distributed matrix to replicate
787!> \param fm_dest_sub subgroup-specific copy of the replicated matrix
788!> \param sub_env subgroup environment
789!> \par History
790!> * 09.2016 created [Sergey Chulkov]
791!> * 01.2017 moved from qs_tddfpt2_methods [Sergey Chulkov]
792! **************************************************************************************************
793 SUBROUTINE tddfpt_fm_replicate_across_subgroups(fm_src, fm_dest_sub, sub_env)
794 TYPE(cp_fm_type), INTENT(IN) :: fm_src, fm_dest_sub
795 TYPE(tddfpt_subgroup_env_type), INTENT(in) :: sub_env
796
797 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_fm_replicate_across_subgroups'
798
799 INTEGER :: handle, igroup, igroup_local, ncols_global_dest, ncols_global_src, ngroups, &
800 nrows_global_dest, nrows_global_src
801 TYPE(cp_blacs_env_type), POINTER :: blacs_env_global
802 TYPE(cp_fm_type) :: fm_null
803 TYPE(mp_para_env_type), POINTER :: para_env_global
804
805 IF (sub_env%is_split) THEN
806 CALL timeset(routinen, handle)
807
808 CALL cp_fm_get_info(fm_src, nrow_global=nrows_global_src, ncol_global=ncols_global_src, &
809 context=blacs_env_global, para_env=para_env_global)
810 CALL cp_fm_get_info(fm_dest_sub, nrow_global=nrows_global_dest, ncol_global=ncols_global_dest)
811
812 IF (debug_this_module) THEN
813 cpassert(nrows_global_src == nrows_global_dest)
814 cpassert(ncols_global_src == ncols_global_dest)
815 END IF
816
817 igroup_local = sub_env%group_distribution(para_env_global%mepos)
818 ngroups = sub_env%ngroups
819
820 DO igroup = 0, ngroups - 1
821 IF (igroup == igroup_local) THEN
822 CALL cp_fm_copy_general(fm_src, fm_dest_sub, para_env_global)
823 ELSE
824 CALL cp_fm_copy_general(fm_src, fm_null, para_env_global)
825 END IF
826 END DO
827
828 CALL timestop(handle)
829 END IF
830 END SUBROUTINE tddfpt_fm_replicate_across_subgroups
831END MODULE qs_tddfpt2_subgroups
832
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:90
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)
...
Definition basis_set_types.F:615
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:282
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_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:611
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:125
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:320
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:1538
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:1016
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:167
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:68
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:581
input_constants::tddfpt_kernel_full
integer, parameter, public tddfpt_kernel_full
Definition input_constants.F:581
input_constants::tddfpt_kernel_stda
integer, parameter, public tddfpt_kernel_stda
Definition input_constants.F:581
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:1040
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:2027
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:160
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:129
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_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:502
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, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, 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_r3d_rs_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, floating, name, element_symbol, pao_basis_size, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:451
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:194
qs_local_rho_types::local_rho_set_release
subroutine, public local_rho_set_release(local_rho_set)
...
Definition qs_local_rho_types.F:213
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:1097
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:131
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:1618
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:1020
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:173
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:260
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:348
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, kernel)
Split MPI communicator to create a set of parallel (sub)groups.
Definition qs_tddfpt2_subgroups.F:180
qs_tddfpt2_subgroups::tddfpt_sub_env_release
subroutine, public tddfpt_sub_env_release(sub_env)
Release parallel group environment.
Definition qs_tddfpt2_subgroups.F:411
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:794
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:741
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, reorder_rs_grid_ranks, skip_load_balance_distributed, soft_valid, basis_type, pw_env_external, sab_orb_external)
...
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:71
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
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:559
cp_control_types::qs_control_type
Definition cp_control_types.F:325
cp_control_types::tddfpt2_control_type
Definition cp_control_types.F:465
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:116
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:126
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
molecule_kind_types::molecule_kind_type
Definition molecule_kind_types.F:161
molecule_types::molecule_type
Definition molecule_types.F:110
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:215
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
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:135
qs_local_rho_types::local_rho_type
Definition qs_local_rho_types.F:43
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:104
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