(git:ccc2433)
qs_matrix_pools.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 
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_pool_retain,&
22  fm_pools_dealloc
23  USE cp_fm_struct, ONLY: cp_fm_struct_create,&
24  cp_fm_struct_get,&
25  cp_fm_struct_get_ncol_block,&
26  cp_fm_struct_get_nrow_block,&
27  cp_fm_struct_release,&
28  cp_fm_struct_type
29  USE message_passing, ONLY: mp_para_env_type
30  USE qs_mo_types, ONLY: get_mo_set,&
31  mo_set_type
32 #include "./base/base_uses.f90"
33 
34  IMPLICIT NONE
35  PRIVATE
36 
37  LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
38  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_matrix_pools'
39 
40  PUBLIC :: qs_matrix_pools_type
41  PUBLIC :: mpools_retain, mpools_release, mpools_get, &
42  mpools_create, mpools_rebuild_fm_pools
43 
44 ! **************************************************************************************************
45 !> \brief container for the pools of matrixes used by qs
46 !> \param ref_count reference count (see doc/ReferenceCounting.html)
47 !> \param ao_mo_fm_pools pools with (ao x mo) full matrixes (same order as
48 !> c).
49 !> \param ao_ao_fm_pools pools with (ao x ao) full matrixes (same order as
50 !> c).
51 !> \param mo_mo_fm_pools pools with (mo x mo) full matrixes (same
52 !> order as c).
53 !> \param ao_mosub_fm_pools pools with (ao x mosub) full matrixes, where mosub
54 !> are a subset of the mos
55 !> \param mosub_mosub_fm_pools pools with (mosub x mosub) full matrixes, where mosub
56 !> are a subset of the mos
57 !>
58 !> \param maxao_maxao_fm_pools pool of matrixes big enough to accommodate any
59 !> aoxao matrix (useful for temp matrixes)
60 !> \param maxao_maxmo_fm_pools pool of matrixes big enough to accommodate any
61 !> aoxmo matrix (useful for temp matrixes)
62 !> \param maxmo_maxmo_fm_pools pool of matrixes big enough to accommodate any
63 !> moxmo matrix (useful for temp matrixes)
64 !> \par History
65 !> 04.2003 created [fawzi]
66 !> \author fawzi
67 ! **************************************************************************************************
68  TYPE qs_matrix_pools_type
69  INTEGER :: ref_count
70  TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_mo_fm_pools, &
71  ao_ao_fm_pools, mo_mo_fm_pools
72  TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_mosub_fm_pools, &
73  mosub_mosub_fm_pools
74  END TYPE qs_matrix_pools_type
75 
76 CONTAINS
77 
78 ! **************************************************************************************************
79 !> \brief retains the given qs_matrix_pools_type
80 !> \param mpools the matrix pools type to retain
81 !> \par History
82 !> 04.2003 created [fawzi]
83 !> \author fawzi
84 ! **************************************************************************************************
85  SUBROUTINE mpools_retain(mpools)
86  TYPE(qs_matrix_pools_type), POINTER :: mpools
87 
88  cpassert(ASSOCIATED(mpools))
89  cpassert(mpools%ref_count > 0)
90  mpools%ref_count = mpools%ref_count + 1
91  END SUBROUTINE mpools_retain
92 
93 ! **************************************************************************************************
94 !> \brief releases the given mpools
95 !> \param mpools the matrix pools type to retain
96 !> \par History
97 !> 04.2003 created [fawzi]
98 !> \author fawzi
99 ! **************************************************************************************************
100  SUBROUTINE mpools_release(mpools)
101  TYPE(qs_matrix_pools_type), POINTER :: mpools
102 
103  IF (ASSOCIATED(mpools)) THEN
104  cpassert(mpools%ref_count > 0)
105  mpools%ref_count = mpools%ref_count - 1
106  IF (mpools%ref_count == 0) THEN
107  CALL fm_pools_dealloc(mpools%ao_mo_fm_pools)
108  CALL fm_pools_dealloc(mpools%ao_ao_fm_pools)
109  CALL fm_pools_dealloc(mpools%mo_mo_fm_pools)
110  IF (ASSOCIATED(mpools%ao_mosub_fm_pools)) THEN
111  CALL fm_pools_dealloc(mpools%ao_mosub_fm_pools)
112  END IF
113  IF (ASSOCIATED(mpools%mosub_mosub_fm_pools)) THEN
114  CALL fm_pools_dealloc(mpools%mosub_mosub_fm_pools)
115  END IF
116  DEALLOCATE (mpools)
117  END IF
118  END IF
119  NULLIFY (mpools)
120  END SUBROUTINE mpools_release
121 
122 ! **************************************************************************************************
123 !> \brief returns various attributes of the mpools (notably the pools
124 !> contained in it)
125 !> \param mpools the matrix pools object you want info about
126 !> \param ao_mo_fm_pools ...
127 !> \param ao_ao_fm_pools ...
128 !> \param mo_mo_fm_pools ...
129 !> \param ao_mosub_fm_pools ...
130 !> \param mosub_mosub_fm_pools ...
131 !> \param maxao_maxmo_fm_pool ...
132 !> \param maxao_maxao_fm_pool ...
133 !> \param maxmo_maxmo_fm_pool ...
134 !> \par History
135 !> 04.2003 created [fawzi]
136 !> \author fawzi
137 ! **************************************************************************************************
138  SUBROUTINE mpools_get(mpools, ao_mo_fm_pools, ao_ao_fm_pools, &
139  mo_mo_fm_pools, ao_mosub_fm_pools, mosub_mosub_fm_pools, &
140  maxao_maxmo_fm_pool, maxao_maxao_fm_pool, maxmo_maxmo_fm_pool)
141  TYPE(qs_matrix_pools_type), INTENT(IN) :: mpools
142  TYPE(cp_fm_pool_p_type), DIMENSION(:), OPTIONAL, &
143  POINTER :: ao_mo_fm_pools, ao_ao_fm_pools, &
144  mo_mo_fm_pools, ao_mosub_fm_pools, &
145  mosub_mosub_fm_pools
146  TYPE(cp_fm_pool_type), OPTIONAL, POINTER :: maxao_maxmo_fm_pool, &
147  maxao_maxao_fm_pool, &
148  maxmo_maxmo_fm_pool
149 
150  IF (PRESENT(ao_mo_fm_pools)) ao_mo_fm_pools => mpools%ao_mo_fm_pools
151  IF (PRESENT(maxao_maxmo_fm_pool)) THEN
152  IF (ASSOCIATED(mpools%ao_mo_fm_pools)) THEN
153  maxao_maxmo_fm_pool => mpools%ao_mo_fm_pools(1)%pool
154  ELSE
155  NULLIFY (maxao_maxmo_fm_pool) ! raise an error?
156  END IF
157  END IF
158  IF (PRESENT(ao_ao_fm_pools)) ao_ao_fm_pools => mpools%ao_ao_fm_pools
159  IF (PRESENT(maxao_maxao_fm_pool)) THEN
160  IF (ASSOCIATED(mpools%ao_ao_fm_pools)) THEN
161  maxao_maxao_fm_pool => mpools%ao_ao_fm_pools(1)%pool
162  ELSE
163  NULLIFY (maxao_maxao_fm_pool) ! raise an error?
164  END IF
165  END IF
166  IF (PRESENT(mo_mo_fm_pools)) mo_mo_fm_pools => mpools%mo_mo_fm_pools
167  IF (PRESENT(maxmo_maxmo_fm_pool)) THEN
168  IF (ASSOCIATED(mpools%mo_mo_fm_pools)) THEN
169  maxmo_maxmo_fm_pool => mpools%mo_mo_fm_pools(1)%pool
170  ELSE
171  NULLIFY (maxmo_maxmo_fm_pool) ! raise an error?
172  END IF
173  END IF
174  IF (PRESENT(ao_mosub_fm_pools)) ao_mosub_fm_pools => mpools%ao_mosub_fm_pools
175  IF (PRESENT(mosub_mosub_fm_pools)) mosub_mosub_fm_pools => mpools%mosub_mosub_fm_pools
176  END SUBROUTINE mpools_get
177 
178 ! **************************************************************************************************
179 !> \brief creates a mpools
180 !> \param mpools the mpools to create
181 !> \par History
182 !> 04.2003 created [fawzi]
183 !> \author fawzi
184 ! **************************************************************************************************
185  SUBROUTINE mpools_create(mpools)
186  TYPE(qs_matrix_pools_type), POINTER :: mpools
187 
188  ALLOCATE (mpools)
189  NULLIFY (mpools%ao_ao_fm_pools, mpools%ao_mo_fm_pools, &
190  mpools%mo_mo_fm_pools, mpools%ao_mosub_fm_pools, &
191  mpools%mosub_mosub_fm_pools)
192  mpools%ref_count = 1
193  END SUBROUTINE mpools_create
194 
195 ! **************************************************************************************************
196 !> \brief rebuilds the pools of the (ao x mo, ao x ao , mo x mo) full matrixes
197 !> \param mpools the environment where the pools should be rebuilt
198 !> \param mos the molecular orbitals (qs_env%c), must contain up to
199 !> date nmo and nao
200 !> \param blacs_env the blacs environment of the full matrixes
201 !> \param para_env the parallel environment of the matrixes
202 !> \param nmosub number of the orbitals for the creation
203 !> of the pools containing only a subset of mos (OPTIONAL)
204 !> \par History
205 !> 08.2002 created [fawzi]
206 !> 04.2005 added pools for a subset of mos [MI]
207 !> \author Fawzi Mohamed
208 ! **************************************************************************************************
209  SUBROUTINE mpools_rebuild_fm_pools(mpools, mos, blacs_env, para_env, &
210  nmosub)
211  TYPE(qs_matrix_pools_type), POINTER :: mpools
212  TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
213  TYPE(cp_blacs_env_type), POINTER :: blacs_env
214  TYPE(mp_para_env_type), POINTER :: para_env
215  INTEGER, DIMENSION(2), INTENT(IN), OPTIONAL :: nmosub
216 
217  CHARACTER(len=*), PARAMETER :: routinen = 'mpools_rebuild_fm_pools'
218 
219  INTEGER :: handle, ispin, max_nmo, min_nmo, nao, &
220  ncg, ncol_block, nmo, nrg, nrow_block, &
221  nspins
222  LOGICAL :: prepare_subset, should_rebuild
223  TYPE(cp_fm_pool_type), POINTER :: p_att
224  TYPE(cp_fm_struct_type), POINTER :: fmstruct
225 
226  CALL timeset(routinen, handle)
227 
228  nrow_block = cp_fm_struct_get_nrow_block()
229  ncol_block = cp_fm_struct_get_ncol_block()
230 
231  NULLIFY (fmstruct, p_att)
232  prepare_subset = .false.
233  IF (PRESENT(nmosub)) THEN
234  IF (nmosub(1) > 0) prepare_subset = .true.
235  END IF
236 
237  IF (.NOT. ASSOCIATED(mpools)) THEN
238  CALL mpools_create(mpools)
239  END IF
240  nspins = SIZE(mos)
241 
242  IF (ASSOCIATED(mpools%ao_mo_fm_pools)) THEN
243  IF (nspins /= SIZE(mpools%ao_mo_fm_pools)) THEN
244  CALL fm_pools_dealloc(mpools%ao_mo_fm_pools)
245  END IF
246  END IF
247  IF (.NOT. ASSOCIATED(mpools%ao_mo_fm_pools)) THEN
248  ALLOCATE (mpools%ao_mo_fm_pools(nspins))
249  DO ispin = 1, nspins
250  NULLIFY (mpools%ao_mo_fm_pools(ispin)%pool)
251  END DO
252  END IF
253 
254  IF (ASSOCIATED(mpools%ao_ao_fm_pools)) THEN
255  IF (nspins /= SIZE(mpools%ao_ao_fm_pools)) THEN
256  CALL fm_pools_dealloc(mpools%ao_ao_fm_pools)
257  END IF
258  END IF
259  IF (.NOT. ASSOCIATED(mpools%ao_ao_fm_pools)) THEN
260  ALLOCATE (mpools%ao_ao_fm_pools(nspins))
261  DO ispin = 1, nspins
262  NULLIFY (mpools%ao_ao_fm_pools(ispin)%pool)
263  END DO
264  END IF
265 
266  IF (ASSOCIATED(mpools%mo_mo_fm_pools)) THEN
267  IF (nspins /= SIZE(mpools%mo_mo_fm_pools)) THEN
268  CALL fm_pools_dealloc(mpools%mo_mo_fm_pools)
269  END IF
270  END IF
271  IF (.NOT. ASSOCIATED(mpools%mo_mo_fm_pools)) THEN
272  ALLOCATE (mpools%mo_mo_fm_pools(nspins))
273  DO ispin = 1, nspins
274  NULLIFY (mpools%mo_mo_fm_pools(ispin)%pool)
275  END DO
276  END IF
277 
278  IF (prepare_subset) THEN
279 
280  IF (ASSOCIATED(mpools%ao_mosub_fm_pools)) THEN
281  IF (nspins /= SIZE(mpools%ao_mosub_fm_pools)) THEN
282  CALL fm_pools_dealloc(mpools%ao_mosub_fm_pools)
283  END IF
284  END IF
285  IF (.NOT. ASSOCIATED(mpools%ao_mosub_fm_pools)) THEN
286  ALLOCATE (mpools%ao_mosub_fm_pools(nspins))
287  DO ispin = 1, nspins
288  NULLIFY (mpools%ao_mosub_fm_pools(ispin)%pool)
289  END DO
290  END IF
291 
292  IF (ASSOCIATED(mpools%mosub_mosub_fm_pools)) THEN
293  IF (nspins /= SIZE(mpools%mosub_mosub_fm_pools)) THEN
294  CALL fm_pools_dealloc(mpools%mosub_mosub_fm_pools)
295  END IF
296  END IF
297  IF (.NOT. ASSOCIATED(mpools%mosub_mosub_fm_pools)) THEN
298  ALLOCATE (mpools%mosub_mosub_fm_pools(nspins))
299  DO ispin = 1, nspins
300  NULLIFY (mpools%mosub_mosub_fm_pools(ispin)%pool)
301  END DO
302  END IF
303 
304  END IF ! prepare_subset
305 
306  CALL get_mo_set(mos(1), nao=nao, nmo=min_nmo)
307  max_nmo = min_nmo
308  DO ispin = 2, SIZE(mos)
309  CALL get_mo_set(mos(ispin), nmo=nmo)
310  IF (max_nmo < nmo) THEN
311  cpabort("the mo with the most orbitals must be the first ")
312  END IF
313  min_nmo = min(min_nmo, nmo)
314  END DO
315 
316  ! aoao pools
317  should_rebuild = .false.
318  DO ispin = 1, nspins
319  p_att => mpools%ao_ao_fm_pools(ispin)%pool
320  should_rebuild = (should_rebuild .OR. (.NOT. ASSOCIATED(p_att)))
321  IF (.NOT. should_rebuild) THEN
322  fmstruct => fm_pool_get_el_struct(mpools%ao_ao_fm_pools(ispin)%pool)
323  CALL cp_fm_struct_get(fmstruct, nrow_global=nrg, &
324  ncol_global=ncg)
325  CALL get_mo_set(mos(1), nao=nao, nmo=nmo)
326  should_rebuild = nao /= nrg .OR. nao /= ncg
327  END IF
328  END DO
329  IF (should_rebuild) THEN
330  DO ispin = 1, nspins
331  CALL fm_pool_release(mpools%ao_ao_fm_pools(ispin)%pool)
332  END DO
333 
334  CALL cp_fm_struct_create(fmstruct, nrow_global=nao, &
335  ncol_global=nao, para_env=para_env, &
336  context=blacs_env, &
337  nrow_block=nrow_block, &
338  ncol_block=ncol_block)
339  CALL fm_pool_create(mpools%ao_ao_fm_pools(1)%pool, fmstruct)
340  CALL cp_fm_struct_release(fmstruct)
341  DO ispin = 2, SIZE(mos)
342  mpools%ao_ao_fm_pools(ispin)%pool => mpools%ao_ao_fm_pools(1)%pool
343  CALL fm_pool_retain(mpools%ao_ao_fm_pools(1)%pool)
344  END DO
345  END IF
346 
347  ! aomo pools
348  should_rebuild = .false.
349  DO ispin = 1, nspins
350  p_att => mpools%ao_mo_fm_pools(ispin)%pool
351  should_rebuild = (should_rebuild .OR. (.NOT. ASSOCIATED(p_att)))
352  IF (.NOT. should_rebuild) THEN
353  fmstruct => fm_pool_get_el_struct(mpools%ao_mo_fm_pools(ispin) &
354  %pool)
355  CALL cp_fm_struct_get(fmstruct, nrow_global=nrg, &
356  ncol_global=ncg)
357  CALL get_mo_set(mos(1), nao=nao, nmo=nmo)
358  should_rebuild = nao /= nrg .OR. nmo /= ncg
359  END IF
360  END DO
361  IF (should_rebuild) THEN
362  DO ispin = 1, nspins
363  CALL fm_pool_release(mpools%ao_mo_fm_pools(ispin)%pool)
364  END DO
365 
366  IF (max_nmo == min_nmo) THEN
367  CALL cp_fm_struct_create(fmstruct, nrow_global=nao, &
368  ncol_global=max_nmo, para_env=para_env, &
369  context=blacs_env, &
370  nrow_block=nrow_block, &
371  ncol_block=ncol_block)
372  CALL fm_pool_create(mpools%ao_mo_fm_pools(1)%pool, fmstruct)
373  CALL cp_fm_struct_release(fmstruct)
374  DO ispin = 2, SIZE(mos)
375  mpools%ao_mo_fm_pools(ispin)%pool => mpools%ao_mo_fm_pools(1)%pool
376  CALL fm_pool_retain(mpools%ao_mo_fm_pools(1)%pool)
377  END DO
378  ELSE
379  DO ispin = 1, SIZE(mos)
380  CALL get_mo_set(mos(ispin), nmo=nmo, nao=nao)
381  CALL cp_fm_struct_create(fmstruct, nrow_global=nao, &
382  ncol_global=nmo, para_env=para_env, &
383  context=blacs_env, &
384  nrow_block=nrow_block, &
385  ncol_block=ncol_block)
386  CALL fm_pool_create(mpools%ao_mo_fm_pools(ispin)%pool, &
387  fmstruct)
388  CALL cp_fm_struct_release(fmstruct)
389  END DO
390  END IF
391  END IF
392 
393  ! momo pools
394  should_rebuild = .false.
395  DO ispin = 1, nspins
396  p_att => mpools%mo_mo_fm_pools(ispin)%pool
397  should_rebuild = (should_rebuild .OR. (.NOT. ASSOCIATED(p_att)))
398  IF (.NOT. should_rebuild) THEN
399  fmstruct => fm_pool_get_el_struct(p_att)
400  CALL cp_fm_struct_get(fmstruct, nrow_global=nrg, &
401  ncol_global=ncg)
402  CALL get_mo_set(mos(1), nao=nao, nmo=nmo)
403  should_rebuild = nmo /= nrg .OR. nmo /= ncg
404  END IF
405  END DO
406  IF (should_rebuild) THEN
407  DO ispin = 1, nspins
408  CALL fm_pool_release(mpools%mo_mo_fm_pools(ispin)%pool)
409  END DO
410 
411  IF (max_nmo == min_nmo) THEN
412  CALL cp_fm_struct_create(fmstruct, nrow_global=max_nmo, &
413  ncol_global=max_nmo, para_env=para_env, &
414  context=blacs_env, &
415  nrow_block=nrow_block, &
416  ncol_block=ncol_block)
417  CALL fm_pool_create(mpools%mo_mo_fm_pools(1)%pool, &
418  fmstruct)
419  CALL cp_fm_struct_release(fmstruct)
420  DO ispin = 2, SIZE(mos)
421  mpools%mo_mo_fm_pools(ispin)%pool => mpools%mo_mo_fm_pools(1)%pool
422  CALL fm_pool_retain(mpools%mo_mo_fm_pools(1)%pool)
423  END DO
424  ELSE
425  DO ispin = 1, SIZE(mos)
426  NULLIFY (mpools%mo_mo_fm_pools(ispin)%pool)
427  CALL get_mo_set(mos(ispin), nmo=nmo, nao=nao)
428  CALL cp_fm_struct_create(fmstruct, nrow_global=nmo, &
429  ncol_global=nmo, para_env=para_env, &
430  context=blacs_env, &
431  nrow_block=nrow_block, &
432  ncol_block=ncol_block)
433  CALL fm_pool_create(mpools%mo_mo_fm_pools(ispin)%pool, &
434  fmstruct)
435  CALL cp_fm_struct_release(fmstruct)
436  END DO
437  END IF
438  END IF
439 
440  IF (prepare_subset) THEN
441  ! aomosub pools
442  should_rebuild = .false.
443  DO ispin = 1, nspins
444  p_att => mpools%ao_mosub_fm_pools(ispin)%pool
445  should_rebuild = (should_rebuild .OR. (.NOT. ASSOCIATED(p_att)))
446  IF (.NOT. should_rebuild) THEN
447  fmstruct => fm_pool_get_el_struct(mpools%ao_mosub_fm_pools(ispin) &
448  %pool)
449  CALL cp_fm_struct_get(fmstruct, nrow_global=nrg, &
450  ncol_global=ncg)
451  CALL get_mo_set(mos(1), nao=nao)
452  should_rebuild = nao /= nrg .OR. nmosub(ispin) /= ncg
453  END IF
454  END DO
455  IF (should_rebuild) THEN
456  DO ispin = 1, nspins
457  CALL fm_pool_release(mpools%ao_mosub_fm_pools(ispin)%pool)
458  END DO
459 
460  IF (nspins == 1 .OR. nmosub(1) == nmosub(2)) THEN
461  CALL cp_fm_struct_create(fmstruct, nrow_global=nao, &
462  ncol_global=nmosub(1), para_env=para_env, &
463  context=blacs_env, &
464  nrow_block=nrow_block, &
465  ncol_block=ncol_block)
466  CALL fm_pool_create(mpools%ao_mosub_fm_pools(1)%pool, fmstruct)
467  CALL cp_fm_struct_release(fmstruct)
468  DO ispin = 2, SIZE(mos)
469  mpools%ao_mosub_fm_pools(ispin)%pool => mpools%ao_mosub_fm_pools(1)%pool
470  CALL fm_pool_retain(mpools%ao_mosub_fm_pools(1)%pool)
471  END DO
472  ELSE
473  DO ispin = 1, SIZE(mos)
474  CALL get_mo_set(mos(ispin), nao=nao)
475  CALL cp_fm_struct_create(fmstruct, nrow_global=nao, &
476  ncol_global=nmosub(1), para_env=para_env, &
477  context=blacs_env, &
478  nrow_block=nrow_block, &
479  ncol_block=ncol_block)
480  CALL fm_pool_create(mpools%ao_mosub_fm_pools(ispin)%pool, &
481  fmstruct)
482  CALL cp_fm_struct_release(fmstruct)
483  END DO
484  END IF
485  END IF ! should_rebuild
486 
487  ! mosubmosub pools
488  should_rebuild = .false.
489  DO ispin = 1, nspins
490  p_att => mpools%mosub_mosub_fm_pools(ispin)%pool
491  should_rebuild = (should_rebuild .OR. (.NOT. ASSOCIATED(p_att)))
492  IF (.NOT. should_rebuild) THEN
493  fmstruct => fm_pool_get_el_struct(p_att)
494  CALL cp_fm_struct_get(fmstruct, nrow_global=nrg, &
495  ncol_global=ncg)
496  should_rebuild = nmosub(ispin) /= nrg .OR. nmosub(ispin) /= ncg
497  END IF
498  END DO
499  IF (should_rebuild) THEN
500  DO ispin = 1, nspins
501  CALL fm_pool_release(mpools%mosub_mosub_fm_pools(ispin)%pool)
502  END DO
503 
504  IF (nspins == 1 .OR. nmosub(1) == nmosub(2)) THEN
505  CALL cp_fm_struct_create(fmstruct, nrow_global=nmosub(1), &
506  ncol_global=nmosub(1), para_env=para_env, &
507  context=blacs_env, &
508  nrow_block=nrow_block, &
509  ncol_block=ncol_block)
510  CALL fm_pool_create(mpools%mosub_mosub_fm_pools(1)%pool, &
511  fmstruct)
512  CALL cp_fm_struct_release(fmstruct)
513  DO ispin = 2, SIZE(mos)
514  mpools%mosub_mosub_fm_pools(ispin)%pool => mpools%mosub_mosub_fm_pools(1)%pool
515  CALL fm_pool_retain(mpools%mosub_mosub_fm_pools(1)%pool)
516  END DO
517  ELSE
518  DO ispin = 1, SIZE(mos)
519  NULLIFY (mpools%mosub_mosub_fm_pools(ispin)%pool)
520  CALL cp_fm_struct_create(fmstruct, nrow_global=nmosub(ispin), &
521  ncol_global=nmosub(ispin), para_env=para_env, &
522  context=blacs_env, &
523  nrow_block=nrow_block, &
524  ncol_block=ncol_block)
525  CALL fm_pool_create(mpools%mosub_mosub_fm_pools(ispin)%pool, &
526  fmstruct)
527  CALL cp_fm_struct_release(fmstruct)
528  END DO
529  END IF
530  END IF ! should_rebuild
531  END IF ! prepare_subset
532 
533  CALL timestop(handle)
534  END SUBROUTINE mpools_rebuild_fm_pools
535 
536 ! **************************************************************************************************
537 
538 END MODULE qs_matrix_pools
cp_blacs_env
methods related to the blacs parallel environment
Definition: cp_blacs_env.F:15
cp_fm_pool_types
pool for for elements that are retained and released
Definition: cp_fm_pool_types.F:14
cp_fm_pool_types::fm_pool_create
subroutine, public fm_pool_create(pool, el_struct)
creates a pool of elements
Definition: cp_fm_pool_types.F:100
cp_fm_pool_types::fm_pool_release
subroutine, public fm_pool_release(pool)
releases the given pool (see cp2k/doc/ReferenceCounting.html)
Definition: cp_fm_pool_types.F:156
cp_fm_pool_types::fm_pool_retain
subroutine, public fm_pool_retain(pool)
retains the pool (see cp2k/doc/ReferenceCounting.html)
Definition: cp_fm_pool_types.F:118
cp_fm_pool_types::fm_pools_dealloc
subroutine, public fm_pools_dealloc(pools)
deallocate an array of pools (releasing each pool)
Definition: cp_fm_pool_types.F:286
cp_fm_pool_types::fm_pool_get_el_struct
type(cp_fm_struct_type) function, pointer, public fm_pool_get_el_struct(pool)
returns the structure of the elements in this pool
Definition: cp_fm_pool_types.F:249
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_get_nrow_block
integer function, public cp_fm_struct_get_nrow_block()
...
Definition: cp_fm_struct.F:646
cp_fm_struct::cp_fm_struct_get_ncol_block
integer function, public cp_fm_struct_get_ncol_block()
...
Definition: cp_fm_struct.F:656
cp_fm_struct::cp_fm_struct_get
subroutine, public cp_fm_struct_get(fmstruct, para_env, context, descriptor, ncol_block, nrow_block, nrow_global, ncol_global, first_p_pos, row_indices, col_indices, nrow_local, ncol_local, nrow_locals, ncol_locals, local_leading_dimension)
returns the values of various attributes of the matrix structure
Definition: cp_fm_struct.F:409
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
message_passing
Interface to the message passing library MPI.
Definition: message_passing.F:23
qs_matrix_pools
wrapper for the pools of matrixes
Definition: qs_matrix_pools.F:14
qs_matrix_pools::mpools_create
subroutine, public mpools_create(mpools)
creates a mpools
Definition: qs_matrix_pools.F:186
qs_matrix_pools::mpools_release
subroutine, public mpools_release(mpools)
releases the given mpools
Definition: qs_matrix_pools.F:101
qs_matrix_pools::mpools_retain
subroutine, public mpools_retain(mpools)
retains the given qs_matrix_pools_type
Definition: qs_matrix_pools.F:86
qs_matrix_pools::mpools_rebuild_fm_pools
subroutine, public mpools_rebuild_fm_pools(mpools, mos, blacs_env, para_env, nmosub)
rebuilds the pools of the (ao x mo, ao x ao , mo x mo) full matrixes
Definition: qs_matrix_pools.F:211
qs_matrix_pools::mpools_get
subroutine, public mpools_get(mpools, ao_mo_fm_pools, ao_ao_fm_pools, mo_mo_fm_pools, ao_mosub_fm_pools, mosub_mosub_fm_pools, maxao_maxmo_fm_pool, maxao_maxao_fm_pool, maxmo_maxmo_fm_pool)
returns various attributes of the mpools (notably the pools contained in it)
Definition: qs_matrix_pools.F:141
qs_mo_types
Definition and initialisation of the mo data type.
Definition: qs_mo_types.F:22
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kTS, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition: qs_mo_types.F:397