Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief wrapper for the pools of matrixes
10 : !> \par History
11 : !> 05.2003 created [fawzi]
12 : !> \author fawzi
13 : ! **************************************************************************************************
14 : MODULE qs_matrix_pools
15 : USE cp_blacs_env, ONLY: cp_blacs_env_type
16 : USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type,&
17 : cp_fm_pool_type,&
18 : fm_pool_create,&
19 : fm_pool_get_el_struct,&
20 : fm_pool_release,&
21 : fm_pools_dealloc
22 : USE cp_fm_struct, ONLY: cp_fm_struct_create,&
23 : cp_fm_struct_get,&
24 : cp_fm_struct_release,&
25 : cp_fm_struct_type
26 : USE message_passing, ONLY: mp_para_env_type
27 : USE qs_mo_types, ONLY: get_mo_set,&
28 : mo_set_type
29 : #include "./base/base_uses.f90"
30 :
31 : IMPLICIT NONE
32 : PRIVATE
33 :
34 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
35 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_matrix_pools'
36 :
37 : PUBLIC :: qs_matrix_pools_type
38 : PUBLIC :: mpools_release, mpools_get, &
39 : mpools_create, mpools_rebuild_fm_pools
40 :
41 : ! **************************************************************************************************
42 : !> \brief container for the pools of matrixes used by qs
43 : !> \param ao_mo_fm_pools pools with (ao x mo) full matrixes (same order as
44 : !> c).
45 : !> \param ao_ao_fm_pool pools with (ao x ao) full matrixes (same order as
46 : !> c).
47 : !> \param mo_mo_fm_pools pools with (mo x mo) full matrixes (same
48 : !> order as c).
49 : !> \param ao_mosub_fm_pools pools with (ao x mosub) full matrixes, where mosub
50 : !> are a subset of the mos
51 : !> \param mosub_mosub_fm_pools pools with (mosub x mosub) full matrixes, where mosub
52 : !> are a subset of the mos
53 : !>
54 : !> \param maxao_maxao_fm_pools pool of matrixes big enough to accommodate any
55 : !> aoxao matrix (useful for temp matrixes)
56 : !> \param maxao_maxmo_fm_pools pool of matrixes big enough to accommodate any
57 : !> aoxmo matrix (useful for temp matrixes)
58 : !> \param maxmo_maxmo_fm_pools pool of matrixes big enough to accommodate any
59 : !> moxmo matrix (useful for temp matrixes)
60 : !> \par History
61 : !> 04.2003 created [fawzi]
62 : !> \author fawzi
63 : ! **************************************************************************************************
64 : TYPE qs_matrix_pools_type
65 : TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_mo_fm_pools => NULL(), &
66 : mo_mo_fm_pools => NULL()
67 : TYPE(cp_fm_pool_type), POINTER :: ao_ao_fm_pool => NULL()
68 : TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_mosub_fm_pools => NULL(), &
69 : mosub_mosub_fm_pools => NULL()
70 : END TYPE qs_matrix_pools_type
71 :
72 : CONTAINS
73 :
74 : ! **************************************************************************************************
75 : !> \brief releases the given mpools
76 : !> \param mpools the matrix pools type to release
77 : !> \par History
78 : !> 04.2003 created [fawzi]
79 : !> \author fawzi
80 : ! **************************************************************************************************
81 34532 : SUBROUTINE mpools_release(mpools)
82 : TYPE(qs_matrix_pools_type), POINTER :: mpools
83 :
84 34532 : IF (ASSOCIATED(mpools)) THEN
85 12332 : CALL fm_pools_dealloc(mpools%ao_mo_fm_pools)
86 12332 : CALL fm_pool_release(mpools%ao_ao_fm_pool)
87 12332 : CALL fm_pools_dealloc(mpools%mo_mo_fm_pools)
88 12332 : IF (ASSOCIATED(mpools%ao_mosub_fm_pools)) THEN
89 0 : CALL fm_pools_dealloc(mpools%ao_mosub_fm_pools)
90 : END IF
91 12332 : IF (ASSOCIATED(mpools%mosub_mosub_fm_pools)) THEN
92 0 : CALL fm_pools_dealloc(mpools%mosub_mosub_fm_pools)
93 : END IF
94 12332 : DEALLOCATE (mpools)
95 : END IF
96 34532 : NULLIFY (mpools)
97 34532 : END SUBROUTINE mpools_release
98 :
99 : ! **************************************************************************************************
100 : !> \brief returns various attributes of the mpools (notably the pools
101 : !> contained in it)
102 : !> \param mpools the matrix pools object you want info about
103 : !> \param ao_mo_fm_pools ...
104 : !> \param ao_ao_fm_pool ...
105 : !> \param mo_mo_fm_pools ...
106 : !> \param ao_mosub_fm_pools ...
107 : !> \param mosub_mosub_fm_pools ...
108 : !> \param maxao_maxmo_fm_pool ...
109 : !> \param maxao_maxao_fm_pool ...
110 : !> \param maxmo_maxmo_fm_pool ...
111 : !> \par History
112 : !> 04.2003 created [fawzi]
113 : !> \author fawzi
114 : ! **************************************************************************************************
115 225261 : SUBROUTINE mpools_get(mpools, ao_mo_fm_pools, ao_ao_fm_pool, &
116 : mo_mo_fm_pools, ao_mosub_fm_pools, mosub_mosub_fm_pools, &
117 : maxao_maxmo_fm_pool, maxao_maxao_fm_pool, maxmo_maxmo_fm_pool)
118 : TYPE(qs_matrix_pools_type), INTENT(IN) :: mpools
119 : TYPE(cp_fm_pool_p_type), DIMENSION(:), OPTIONAL, &
120 : POINTER :: ao_mo_fm_pools
121 : TYPE(cp_fm_pool_type), OPTIONAL, POINTER :: ao_ao_fm_pool
122 : TYPE(cp_fm_pool_p_type), DIMENSION(:), OPTIONAL, &
123 : POINTER :: mo_mo_fm_pools, ao_mosub_fm_pools, &
124 : mosub_mosub_fm_pools
125 : TYPE(cp_fm_pool_type), OPTIONAL, POINTER :: maxao_maxmo_fm_pool, &
126 : maxao_maxao_fm_pool, &
127 : maxmo_maxmo_fm_pool
128 :
129 225261 : IF (PRESENT(ao_mo_fm_pools)) ao_mo_fm_pools => mpools%ao_mo_fm_pools
130 225261 : IF (PRESENT(maxao_maxmo_fm_pool)) THEN
131 17293 : IF (ASSOCIATED(mpools%ao_mo_fm_pools)) THEN
132 17293 : maxao_maxmo_fm_pool => mpools%ao_mo_fm_pools(1)%pool
133 : ELSE
134 0 : NULLIFY (maxao_maxmo_fm_pool) ! raise an error?
135 : END IF
136 : END IF
137 225261 : IF (PRESENT(ao_ao_fm_pool)) ao_ao_fm_pool => mpools%ao_ao_fm_pool
138 225261 : IF (PRESENT(maxao_maxao_fm_pool)) THEN
139 0 : IF (ASSOCIATED(mpools%ao_ao_fm_pool)) THEN
140 0 : maxao_maxao_fm_pool => mpools%ao_ao_fm_pool
141 : ELSE
142 0 : NULLIFY (maxao_maxao_fm_pool) ! raise an error?
143 : END IF
144 : END IF
145 225261 : IF (PRESENT(mo_mo_fm_pools)) mo_mo_fm_pools => mpools%mo_mo_fm_pools
146 225261 : IF (PRESENT(maxmo_maxmo_fm_pool)) THEN
147 0 : IF (ASSOCIATED(mpools%mo_mo_fm_pools)) THEN
148 0 : maxmo_maxmo_fm_pool => mpools%mo_mo_fm_pools(1)%pool
149 : ELSE
150 0 : NULLIFY (maxmo_maxmo_fm_pool) ! raise an error?
151 : END IF
152 : END IF
153 225261 : IF (PRESENT(ao_mosub_fm_pools)) ao_mosub_fm_pools => mpools%ao_mosub_fm_pools
154 225261 : IF (PRESENT(mosub_mosub_fm_pools)) mosub_mosub_fm_pools => mpools%mosub_mosub_fm_pools
155 225261 : END SUBROUTINE mpools_get
156 :
157 : ! **************************************************************************************************
158 : !> \brief creates a mpools
159 : !> \param mpools the mpools to create
160 : !> \par History
161 : !> 04.2003 created [fawzi]
162 : !> \author fawzi
163 : ! **************************************************************************************************
164 12332 : SUBROUTINE mpools_create(mpools)
165 : TYPE(qs_matrix_pools_type), POINTER :: mpools
166 :
167 12332 : ALLOCATE (mpools)
168 : NULLIFY (mpools%ao_ao_fm_pool, mpools%ao_mo_fm_pools, &
169 : mpools%mo_mo_fm_pools, mpools%ao_mosub_fm_pools, &
170 : mpools%mosub_mosub_fm_pools)
171 12332 : END SUBROUTINE mpools_create
172 :
173 : ! **************************************************************************************************
174 : !> \brief rebuilds the pools of the (ao x mo, ao x ao , mo x mo) full matrixes
175 : !> \param mpools the environment where the pools should be rebuilt
176 : !> \param mos the molecular orbitals (qs_env%c), must contain up to
177 : !> date nmo and nao
178 : !> \param blacs_env the blacs environment of the full matrixes
179 : !> \param para_env the parallel environment of the matrixes
180 : !> \param nmosub number of the orbitals for the creation
181 : !> of the pools containing only a subset of mos (OPTIONAL)
182 : !> \par History
183 : !> 08.2002 created [fawzi]
184 : !> 04.2005 added pools for a subset of mos [MI]
185 : !> \author Fawzi Mohamed
186 : ! **************************************************************************************************
187 12350 : SUBROUTINE mpools_rebuild_fm_pools(mpools, mos, blacs_env, para_env, &
188 : nmosub)
189 : TYPE(qs_matrix_pools_type), POINTER :: mpools
190 : TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
191 : TYPE(cp_blacs_env_type), POINTER :: blacs_env
192 : TYPE(mp_para_env_type), POINTER :: para_env
193 : INTEGER, DIMENSION(2), INTENT(IN), OPTIONAL :: nmosub
194 :
195 : CHARACTER(len=*), PARAMETER :: routineN = 'mpools_rebuild_fm_pools'
196 :
197 : INTEGER :: handle, ispin, max_nmo, min_nmo, nao, &
198 : ncg, nmo, nrg, nspins
199 : LOGICAL :: prepare_subset, should_rebuild
200 : TYPE(cp_fm_pool_type), POINTER :: p_att
201 : TYPE(cp_fm_struct_type), POINTER :: fmstruct
202 :
203 12350 : CALL timeset(routineN, handle)
204 :
205 12350 : NULLIFY (fmstruct, p_att)
206 12350 : prepare_subset = .FALSE.
207 12350 : IF (PRESENT(nmosub)) THEN
208 0 : IF (nmosub(1) > 0) prepare_subset = .TRUE.
209 : END IF
210 :
211 12350 : IF (.NOT. ASSOCIATED(mpools)) THEN
212 8978 : CALL mpools_create(mpools)
213 : END IF
214 12350 : nspins = SIZE(mos)
215 :
216 12350 : IF (ASSOCIATED(mpools%ao_mo_fm_pools)) THEN
217 18 : IF (nspins /= SIZE(mpools%ao_mo_fm_pools)) THEN
218 0 : CALL fm_pools_dealloc(mpools%ao_mo_fm_pools)
219 : END IF
220 : END IF
221 12350 : IF (.NOT. ASSOCIATED(mpools%ao_mo_fm_pools)) THEN
222 51507 : ALLOCATE (mpools%ao_mo_fm_pools(nspins))
223 26843 : DO ispin = 1, nspins
224 26843 : NULLIFY (mpools%ao_mo_fm_pools(ispin)%pool)
225 : END DO
226 : END IF
227 :
228 12350 : IF (ASSOCIATED(mpools%ao_ao_fm_pool)) THEN
229 18 : CALL fm_pool_release(mpools%ao_ao_fm_pool)
230 : END IF
231 12350 : IF (.NOT. ASSOCIATED(mpools%ao_ao_fm_pool)) THEN
232 12350 : NULLIFY (mpools%ao_ao_fm_pool)
233 : END IF
234 :
235 12350 : IF (ASSOCIATED(mpools%mo_mo_fm_pools)) THEN
236 18 : IF (nspins /= SIZE(mpools%mo_mo_fm_pools)) THEN
237 0 : CALL fm_pools_dealloc(mpools%mo_mo_fm_pools)
238 : END IF
239 : END IF
240 12350 : IF (.NOT. ASSOCIATED(mpools%mo_mo_fm_pools)) THEN
241 51507 : ALLOCATE (mpools%mo_mo_fm_pools(nspins))
242 26843 : DO ispin = 1, nspins
243 26843 : NULLIFY (mpools%mo_mo_fm_pools(ispin)%pool)
244 : END DO
245 : END IF
246 :
247 12350 : IF (prepare_subset) THEN
248 :
249 0 : IF (ASSOCIATED(mpools%ao_mosub_fm_pools)) THEN
250 0 : IF (nspins /= SIZE(mpools%ao_mosub_fm_pools)) THEN
251 0 : CALL fm_pools_dealloc(mpools%ao_mosub_fm_pools)
252 : END IF
253 : END IF
254 0 : IF (.NOT. ASSOCIATED(mpools%ao_mosub_fm_pools)) THEN
255 0 : ALLOCATE (mpools%ao_mosub_fm_pools(nspins))
256 0 : DO ispin = 1, nspins
257 0 : NULLIFY (mpools%ao_mosub_fm_pools(ispin)%pool)
258 : END DO
259 : END IF
260 :
261 0 : IF (ASSOCIATED(mpools%mosub_mosub_fm_pools)) THEN
262 0 : IF (nspins /= SIZE(mpools%mosub_mosub_fm_pools)) THEN
263 0 : CALL fm_pools_dealloc(mpools%mosub_mosub_fm_pools)
264 : END IF
265 : END IF
266 0 : IF (.NOT. ASSOCIATED(mpools%mosub_mosub_fm_pools)) THEN
267 0 : ALLOCATE (mpools%mosub_mosub_fm_pools(nspins))
268 0 : DO ispin = 1, nspins
269 0 : NULLIFY (mpools%mosub_mosub_fm_pools(ispin)%pool)
270 : END DO
271 : END IF
272 :
273 : END IF ! prepare_subset
274 :
275 12350 : CALL get_mo_set(mos(1), nao=nao, nmo=min_nmo)
276 12350 : max_nmo = min_nmo
277 14533 : DO ispin = 2, SIZE(mos)
278 2183 : CALL get_mo_set(mos(ispin), nmo=nmo)
279 2183 : IF (max_nmo < nmo) THEN
280 0 : CPABORT("the mo with the most orbitals must be the first ")
281 : END IF
282 16716 : min_nmo = MIN(min_nmo, nmo)
283 : END DO
284 :
285 : ! aoao pools
286 26883 : should_rebuild = .FALSE.
287 26883 : DO ispin = 1, nspins
288 14533 : p_att => mpools%ao_ao_fm_pool
289 14533 : should_rebuild = (should_rebuild .OR. (.NOT. ASSOCIATED(p_att)))
290 26883 : IF (.NOT. should_rebuild) THEN
291 0 : fmstruct => fm_pool_get_el_struct(mpools%ao_ao_fm_pool)
292 0 : CALL cp_fm_struct_get(fmstruct, nrow_global=nrg, ncol_global=ncg)
293 0 : CALL get_mo_set(mos(1), nao=nao, nmo=nmo)
294 0 : should_rebuild = nao /= nrg .OR. nao /= ncg
295 : END IF
296 : END DO
297 12350 : IF (should_rebuild) THEN
298 12350 : CALL fm_pool_release(mpools%ao_ao_fm_pool)
299 :
300 : CALL cp_fm_struct_create(fmstruct, nrow_global=nao, &
301 : ncol_global=nao, para_env=para_env, &
302 12350 : context=blacs_env)
303 12350 : CALL fm_pool_create(mpools%ao_ao_fm_pool, fmstruct)
304 12350 : CALL cp_fm_struct_release(fmstruct)
305 : END IF
306 :
307 : ! aomo pools
308 : should_rebuild = .FALSE.
309 26883 : DO ispin = 1, nspins
310 14533 : p_att => mpools%ao_mo_fm_pools(ispin)%pool
311 14533 : should_rebuild = (should_rebuild .OR. (.NOT. ASSOCIATED(p_att)))
312 26883 : IF (.NOT. should_rebuild) THEN
313 : fmstruct => fm_pool_get_el_struct(mpools%ao_mo_fm_pools(ispin) &
314 18 : %pool)
315 18 : CALL cp_fm_struct_get(fmstruct, nrow_global=nrg, ncol_global=ncg)
316 18 : CALL get_mo_set(mos(1), nao=nao, nmo=nmo)
317 18 : should_rebuild = nao /= nrg .OR. nmo /= ncg
318 : END IF
319 : END DO
320 12350 : IF (should_rebuild) THEN
321 26875 : DO ispin = 1, nspins
322 26875 : CALL fm_pool_release(mpools%ao_mo_fm_pools(ispin)%pool)
323 : END DO
324 :
325 12346 : IF (max_nmo == min_nmo) THEN
326 : CALL cp_fm_struct_create(fmstruct, nrow_global=nao, &
327 : ncol_global=max_nmo, para_env=para_env, &
328 11355 : context=blacs_env)
329 23902 : DO ispin = 1, SIZE(mos)
330 23902 : CALL fm_pool_create(mpools%ao_mo_fm_pools(ispin)%pool, fmstruct)
331 : END DO
332 11355 : CALL cp_fm_struct_release(fmstruct)
333 : ELSE
334 2973 : DO ispin = 1, SIZE(mos)
335 1982 : CALL get_mo_set(mos(ispin), nmo=nmo, nao=nao)
336 : CALL cp_fm_struct_create(fmstruct, nrow_global=nao, &
337 : ncol_global=nmo, para_env=para_env, &
338 1982 : context=blacs_env)
339 : CALL fm_pool_create(mpools%ao_mo_fm_pools(ispin)%pool, &
340 1982 : fmstruct)
341 4955 : CALL cp_fm_struct_release(fmstruct)
342 : END DO
343 : END IF
344 : END IF
345 :
346 : ! momo pools
347 : should_rebuild = .FALSE.
348 26883 : DO ispin = 1, nspins
349 14533 : p_att => mpools%mo_mo_fm_pools(ispin)%pool
350 14533 : should_rebuild = (should_rebuild .OR. (.NOT. ASSOCIATED(p_att)))
351 26883 : IF (.NOT. should_rebuild) THEN
352 18 : fmstruct => fm_pool_get_el_struct(p_att)
353 : CALL cp_fm_struct_get(fmstruct, nrow_global=nrg, &
354 18 : ncol_global=ncg)
355 18 : CALL get_mo_set(mos(1), nao=nao, nmo=nmo)
356 18 : should_rebuild = nmo /= nrg .OR. nmo /= ncg
357 : END IF
358 : END DO
359 12350 : IF (should_rebuild) THEN
360 26875 : DO ispin = 1, nspins
361 26875 : CALL fm_pool_release(mpools%mo_mo_fm_pools(ispin)%pool)
362 : END DO
363 :
364 12346 : IF (max_nmo == min_nmo) THEN
365 : CALL cp_fm_struct_create(fmstruct, nrow_global=max_nmo, &
366 : ncol_global=max_nmo, para_env=para_env, &
367 11355 : context=blacs_env)
368 23902 : DO ispin = 1, SIZE(mos)
369 : CALL fm_pool_create(mpools%mo_mo_fm_pools(ispin)%pool, &
370 23902 : fmstruct)
371 : END DO
372 11355 : CALL cp_fm_struct_release(fmstruct)
373 : ELSE
374 2973 : DO ispin = 1, SIZE(mos)
375 1982 : NULLIFY (mpools%mo_mo_fm_pools(ispin)%pool)
376 1982 : CALL get_mo_set(mos(ispin), nmo=nmo, nao=nao)
377 : CALL cp_fm_struct_create(fmstruct, nrow_global=nmo, &
378 : ncol_global=nmo, para_env=para_env, &
379 1982 : context=blacs_env)
380 : CALL fm_pool_create(mpools%mo_mo_fm_pools(ispin)%pool, &
381 1982 : fmstruct)
382 4955 : CALL cp_fm_struct_release(fmstruct)
383 : END DO
384 : END IF
385 : END IF
386 :
387 12350 : IF (prepare_subset) THEN
388 : ! aomosub pools
389 : should_rebuild = .FALSE.
390 0 : DO ispin = 1, nspins
391 0 : p_att => mpools%ao_mosub_fm_pools(ispin)%pool
392 0 : should_rebuild = (should_rebuild .OR. (.NOT. ASSOCIATED(p_att)))
393 0 : IF (.NOT. should_rebuild) THEN
394 : fmstruct => fm_pool_get_el_struct(mpools%ao_mosub_fm_pools(ispin) &
395 0 : %pool)
396 : CALL cp_fm_struct_get(fmstruct, nrow_global=nrg, &
397 0 : ncol_global=ncg)
398 0 : CALL get_mo_set(mos(1), nao=nao)
399 0 : should_rebuild = nao /= nrg .OR. nmosub(ispin) /= ncg
400 : END IF
401 : END DO
402 0 : IF (should_rebuild) THEN
403 0 : DO ispin = 1, nspins
404 0 : CALL fm_pool_release(mpools%ao_mosub_fm_pools(ispin)%pool)
405 : END DO
406 :
407 0 : IF (nspins == 1 .OR. nmosub(1) == nmosub(2)) THEN
408 : CALL cp_fm_struct_create(fmstruct, nrow_global=nao, &
409 : ncol_global=nmosub(1), para_env=para_env, &
410 0 : context=blacs_env)
411 0 : DO ispin = 1, SIZE(mos)
412 0 : CALL fm_pool_create(mpools%ao_mosub_fm_pools(ispin)%pool, fmstruct)
413 : END DO
414 0 : CALL cp_fm_struct_release(fmstruct)
415 : ELSE
416 0 : DO ispin = 1, SIZE(mos)
417 0 : CALL get_mo_set(mos(ispin), nao=nao)
418 : CALL cp_fm_struct_create(fmstruct, nrow_global=nao, &
419 : ncol_global=nmosub(1), para_env=para_env, &
420 0 : context=blacs_env)
421 : CALL fm_pool_create(mpools%ao_mosub_fm_pools(ispin)%pool, &
422 0 : fmstruct)
423 0 : CALL cp_fm_struct_release(fmstruct)
424 : END DO
425 : END IF
426 : END IF ! should_rebuild
427 :
428 : ! mosubmosub pools
429 : should_rebuild = .FALSE.
430 0 : DO ispin = 1, nspins
431 0 : p_att => mpools%mosub_mosub_fm_pools(ispin)%pool
432 0 : should_rebuild = (should_rebuild .OR. (.NOT. ASSOCIATED(p_att)))
433 0 : IF (.NOT. should_rebuild) THEN
434 0 : fmstruct => fm_pool_get_el_struct(p_att)
435 : CALL cp_fm_struct_get(fmstruct, nrow_global=nrg, &
436 0 : ncol_global=ncg)
437 0 : should_rebuild = nmosub(ispin) /= nrg .OR. nmosub(ispin) /= ncg
438 : END IF
439 : END DO
440 0 : IF (should_rebuild) THEN
441 0 : DO ispin = 1, nspins
442 0 : CALL fm_pool_release(mpools%mosub_mosub_fm_pools(ispin)%pool)
443 : END DO
444 :
445 0 : IF (nspins == 1 .OR. nmosub(1) == nmosub(2)) THEN
446 : CALL cp_fm_struct_create(fmstruct, nrow_global=nmosub(1), &
447 : ncol_global=nmosub(1), para_env=para_env, &
448 0 : context=blacs_env)
449 0 : DO ispin = 1, SIZE(mos)
450 : CALL fm_pool_create(mpools%mosub_mosub_fm_pools(ispin)%pool, &
451 0 : fmstruct)
452 : END DO
453 0 : CALL cp_fm_struct_release(fmstruct)
454 : ELSE
455 0 : DO ispin = 1, SIZE(mos)
456 0 : NULLIFY (mpools%mosub_mosub_fm_pools(ispin)%pool)
457 : CALL cp_fm_struct_create(fmstruct, nrow_global=nmosub(ispin), &
458 : ncol_global=nmosub(ispin), para_env=para_env, &
459 0 : context=blacs_env)
460 : CALL fm_pool_create(mpools%mosub_mosub_fm_pools(ispin)%pool, &
461 0 : fmstruct)
462 0 : CALL cp_fm_struct_release(fmstruct)
463 : END DO
464 : END IF
465 : END IF ! should_rebuild
466 : END IF ! prepare_subset
467 :
468 12350 : CALL timestop(handle)
469 12350 : END SUBROUTINE mpools_rebuild_fm_pools
470 :
471 : ! **************************************************************************************************
472 :
473 0 : END MODULE qs_matrix_pools
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