Line data Source code
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 tree nodes search etc.
10 : !> \par History
11 : !> 11.2012 created [Mandes Schoenherr]
12 : !> \author Mandes
13 : ! **************************************************************************************************
14 :
15 : MODULE tmc_tree_search
16 : USE cp_log_handling, ONLY: cp_to_string
17 : USE kinds, ONLY: dp
18 : USE tmc_stati, ONLY: TMC_STATUS_WAIT_FOR_NEW_TASK
19 : USE tmc_tree_references, ONLY: add_to_references,&
20 : search_and_remove_reference_in_list
21 : USE tmc_tree_types, ONLY: &
22 : elem_array_type, global_tree_type, status_accepted, status_accepted_result, &
23 : status_calc_approx_ener, status_calculate_MD, status_calculate_NMC_steps, &
24 : status_calculate_energy, status_calculated, status_cancel_ener, status_cancel_nmc, &
25 : status_canceled_ener, status_canceled_nmc, status_created, status_deleted, &
26 : status_deleted_result, status_rejected, status_rejected_result, tree_type
27 : USE tmc_types, ONLY: tmc_env_type
28 : #include "../base/base_uses.f90"
29 :
30 : IMPLICIT NONE
31 :
32 : PRIVATE
33 :
34 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'tmc_tree_search'
35 :
36 : PUBLIC :: most_prob_end
37 : PUBLIC :: search_next_energy_calc
38 : PUBLIC :: search_canceling_elements
39 : PUBLIC :: search_parent_element, get_subtree_elements_to_check
40 : PUBLIC :: search_next_gt_element_to_check
41 : PUBLIC :: search_end_of_clean_g_tree, search_end_of_clean_tree
42 : PUBLIC :: count_prepared_nodes_in_trees, count_nodes_in_trees
43 : CONTAINS
44 :
45 : !============================================================================
46 : ! search tree node
47 : !============================================================================
48 : ! **************************************************************************************************
49 : !> \brief search most probable end in global tree to create a new tree node
50 : !> using the acceptance probabilities for each move type
51 : !> of each temperature
52 : !> routine distinguishes the search for most probable node
53 : !> for energy and most probable node with open end
54 : !> for new configuration
55 : !> In case of searching open end:
56 : !> routine stops in branch with canceled NMC,
57 : !> using this a one possibility
58 : !> \param global_tree_elem starting point for search
59 : !> \param prob return value, the probability of reaching the tree node
60 : !> \param n_acc drection of branch the next tree node should extend
61 : !> \param search_energy_node ...
62 : !> \parma search_energy_node flag if configuration for calculating exact
63 : !> energy should be searched
64 : !> \author Mandes 12.2012
65 : ! **************************************************************************************************
66 351638 : RECURSIVE SUBROUTINE most_prob_end(global_tree_elem, prob, n_acc, &
67 : search_energy_node)
68 : TYPE(global_tree_type), POINTER :: global_tree_elem
69 : REAL(KIND=dp), INTENT(OUT) :: prob
70 : LOGICAL, INTENT(INOUT) :: n_acc
71 : LOGICAL, OPTIONAL :: search_energy_node
72 :
73 : CHARACTER(LEN=*), PARAMETER :: routineN = 'most_prob_end'
74 :
75 : INTEGER :: handle
76 : LOGICAL :: check_accepted, check_rejected, keep_on, &
77 : tmp_acc, tmp_nacc
78 : REAL(KIND=dp) :: prob_n_acc, prob_n_nacc
79 : TYPE(global_tree_type), POINTER :: ptr_acc, ptr_nacc
80 : TYPE(tree_type), POINTER :: st_elem
81 :
82 175819 : NULLIFY (st_elem, ptr_acc, ptr_nacc)
83 :
84 175819 : prob_n_acc = -100000
85 175819 : prob_n_nacc = -100000
86 175819 : check_accepted = .FALSE.
87 175819 : check_rejected = .FALSE.
88 175819 : keep_on = .TRUE.
89 :
90 175819 : CPASSERT(ASSOCIATED(global_tree_elem))
91 175819 : st_elem => global_tree_elem%conf(global_tree_elem%mv_conf)%elem
92 175819 : CPASSERT(ASSOCIATED(st_elem))
93 :
94 : ! start the timing
95 175819 : CALL timeset(routineN, handle)
96 :
97 : !-- follow trajectory until end
98 : !-- evaluate following elements using status, and probabilites
99 175819 : SELECT CASE (global_tree_elem%stat)
100 : CASE (status_accepted, status_accepted_result)
101 166813 : check_accepted = .TRUE.
102 : CASE (status_rejected, status_rejected_result)
103 166813 : check_rejected = .TRUE.
104 : CASE DEFAULT
105 : !-- set directions of searching
106 175819 : SELECT CASE (st_elem%stat)
107 : CASE (status_created, status_canceled_ener)
108 : ! just for searching next element to calculate energy for (found)
109 21 : IF (PRESENT(search_energy_node)) THEN
110 21 : prob = 0.0_dp ! = log(1)
111 21 : n_acc = .FALSE. ! not needed, but maybe for initialisation
112 21 : keep_on = .FALSE.
113 : ELSE
114 : check_accepted = .TRUE.
115 : check_rejected = .TRUE.
116 : END IF
117 : CASE (status_canceled_nmc)
118 : ! just for search new element to create (found)
119 : ! canceled elements can be reactivated
120 : ! the parent element is returned,
121 : ! the create_new_pt_tree_node check for existing of this node
122 0 : IF (.NOT. PRESENT(search_energy_node)) THEN
123 0 : prob = 0.0_dp
124 0 : n_acc = ASSOCIATED(global_tree_elem%parent%acc, global_tree_elem)
125 0 : global_tree_elem => global_tree_elem%parent
126 0 : keep_on = .FALSE.
127 : END IF
128 : CASE (status_calculated, status_calculate_energy, &
129 : status_accepted_result, status_accepted, &
130 : status_rejected, status_rejected_result)
131 : ! status accepted and rejection needed for swapped
132 : ! configurations in parallel tempering
133 0 : check_accepted = .TRUE.
134 0 : check_rejected = .TRUE.
135 : CASE (status_calculate_MD, status_calculate_NMC_steps, &
136 : status_calc_approx_ener)
137 : ! just for searching next element to create
138 0 : IF (.NOT. PRESENT(search_energy_node)) THEN
139 0 : check_rejected = .TRUE.
140 : END IF
141 : CASE (status_cancel_nmc, status_cancel_ener)
142 : CASE DEFAULT
143 : CALL cp_abort(__LOCATION__, &
144 : "unknown sub tree element status "// &
145 21 : cp_to_string(st_elem%stat))
146 : END SELECT
147 : END SELECT
148 :
149 175819 : IF (keep_on) THEN
150 : !-- recursive search, remembering lowest element (tree end),
151 : ! and multiply probabilities to go there
152 : !-- search in ACCEPTED branch
153 175798 : IF (check_accepted) THEN
154 : ! test if probable accepted child exist and is not rejected
155 8985 : IF (ASSOCIATED(global_tree_elem%acc)) THEN
156 7371 : ptr_acc => global_tree_elem%acc
157 7371 : IF (PRESENT(search_energy_node)) THEN
158 : CALL most_prob_end(global_tree_elem=ptr_acc, prob=prob_n_acc, &
159 : n_acc=tmp_acc, &
160 3690 : search_energy_node=search_energy_node)
161 : ELSE
162 : CALL most_prob_end(global_tree_elem=ptr_acc, prob=prob_n_acc, &
163 3681 : n_acc=tmp_acc)
164 : END IF
165 : !-- do probability multiplication
166 : ! (in logscale because of really small probabilities)
167 7371 : prob_n_acc = prob_n_acc + LOG(global_tree_elem%prob_acc)
168 : ELSE
169 : ! prob of going in acc or rej direction is
170 : ! calculated in parent element
171 1614 : prob_n_acc = LOG(global_tree_elem%prob_acc)
172 1614 : IF (PRESENT(search_energy_node)) prob_n_acc = -100000
173 1614 : ptr_acc => global_tree_elem
174 1614 : tmp_acc = .TRUE.
175 : END IF
176 : END IF
177 :
178 : !-- search in REJECTED branch
179 175798 : IF (check_rejected) THEN
180 : ! test if probabliy rejected child exist
181 166813 : IF (ASSOCIATED(global_tree_elem%nacc)) THEN
182 159451 : ptr_nacc => global_tree_elem%nacc
183 159451 : IF (PRESENT(search_energy_node)) THEN
184 : CALL most_prob_end(global_tree_elem=ptr_nacc, prob=prob_n_nacc, &
185 : n_acc=tmp_nacc, &
186 79734 : search_energy_node=search_energy_node)
187 : ELSE
188 : CALL most_prob_end(global_tree_elem=ptr_nacc, prob=prob_n_nacc, &
189 79717 : n_acc=tmp_nacc)
190 : END IF
191 : !-- do probability multiplication
192 : ! (in logscale because of really small probabilities)
193 159451 : prob_n_nacc = prob_n_nacc + LOG(1 - global_tree_elem%prob_acc)
194 : ELSE
195 : ! prob of going in acc or rej direction is
196 : ! calculated in parent element
197 7362 : prob_n_nacc = LOG(1 - global_tree_elem%prob_acc)
198 7362 : IF (PRESENT(search_energy_node)) prob_n_nacc = -100000
199 7362 : ptr_nacc => global_tree_elem
200 7362 : tmp_nacc = .FALSE.
201 : END IF
202 : END IF
203 : ! test which direction is more likely
204 : ! and set result pointer and probability,
205 : ! remembering the direction
206 175798 : IF (prob_n_acc .GE. prob_n_nacc) THEN
207 92383 : prob = prob_n_acc
208 92383 : global_tree_elem => ptr_acc
209 92383 : n_acc = tmp_acc
210 : ELSE
211 83415 : prob = prob_n_nacc
212 83415 : global_tree_elem => ptr_nacc
213 83415 : n_acc = tmp_nacc
214 : END IF
215 : END IF
216 : ! end the timing
217 175819 : CALL timestop(handle)
218 175819 : END SUBROUTINE most_prob_end
219 :
220 : ! **************************************************************************************************
221 : !> \brief gt_head head of the global tree
222 : !> \param gt_head ...
223 : !> \param new_gt_elem return value the energy should be calculated for
224 : !> \param stat routine status return value
225 : !> \param react_count reactivation counter
226 : !> \author Mandes 12.2012
227 : ! **************************************************************************************************
228 9018 : SUBROUTINE search_next_energy_calc(gt_head, new_gt_elem, stat, react_count)
229 : TYPE(global_tree_type), POINTER :: gt_head, new_gt_elem
230 : INTEGER :: stat, react_count
231 :
232 : CHARACTER(LEN=*), PARAMETER :: routineN = 'search_next_energy_calc'
233 :
234 : INTEGER :: handle
235 : LOGICAL :: flag
236 : REAL(KIND=dp) :: prob
237 :
238 : prob = 0.0_dp
239 4509 : flag = .FALSE.
240 4509 : CPASSERT(ASSOCIATED(gt_head))
241 :
242 : ! start the timing
243 4509 : CALL timeset(routineN, handle)
244 :
245 4509 : new_gt_elem => gt_head
246 :
247 : CALL most_prob_end(global_tree_elem=new_gt_elem, prob=prob, n_acc=flag, &
248 4509 : search_energy_node=.TRUE.)
249 :
250 4509 : stat = status_created
251 : ! set status for master
252 : ! (if TMC_STATUS_WAIT_FOR_NEW_TASK, no calculation necessary)
253 4509 : IF (.NOT. ASSOCIATED(new_gt_elem) .OR. (EXP(prob) .LT. 1.0E-10)) THEN
254 4488 : stat = TMC_STATUS_WAIT_FOR_NEW_TASK
255 : ELSE
256 : ! reactivate canceled elements
257 21 : IF (new_gt_elem%conf(new_gt_elem%mv_conf)%elem%stat .EQ. &
258 : status_canceled_ener) THEN
259 0 : CALL add_to_references(gt_elem=new_gt_elem)
260 0 : react_count = react_count + 1
261 0 : new_gt_elem%conf(new_gt_elem%mv_conf)%elem%stat = status_created
262 : END IF
263 : ! if elem status is not status_created
264 21 : IF (new_gt_elem%conf(new_gt_elem%mv_conf)%elem%stat .NE. status_created) THEN
265 0 : stat = TMC_STATUS_WAIT_FOR_NEW_TASK
266 : END IF
267 : END IF
268 : ! end the timing
269 4509 : CALL timestop(handle)
270 4509 : END SUBROUTINE search_next_energy_calc
271 :
272 : ! **************************************************************************************************
273 : !> \brief searching the parent element (last accepted configuration before)
274 : !> \param current actual tree element
275 : !> \return parent tree element (last accepted one)
276 : !> \author Mandes 12.2012
277 : !> \note routine searches last (assumed) accepted element in subtree
278 : ! **************************************************************************************************
279 2937762 : RECURSIVE FUNCTION search_parent_element(current) RESULT(parent)
280 : TYPE(tree_type), POINTER :: current, parent
281 :
282 : CHARACTER(LEN=*), PARAMETER :: routineN = 'search_parent_element'
283 :
284 : INTEGER :: handle
285 :
286 1468881 : CPASSERT(ASSOCIATED(current))
287 :
288 : ! start the timing
289 1468881 : CALL timeset(routineN, handle)
290 :
291 1468881 : IF (ASSOCIATED(current%parent)) THEN
292 : ! the result value if the child (we came from) is in acc direction
293 1453048 : parent => current%parent
294 1453048 : IF (ASSOCIATED(parent%nacc, current)) THEN
295 1182978 : parent => search_parent_element(parent)
296 : END IF
297 : ELSE
298 : ! if parent not exist, we are at the head of the tree
299 15833 : parent => current
300 : END IF
301 : ! end the timing
302 1468881 : CALL timestop(handle)
303 1468881 : CPASSERT(ASSOCIATED(parent))
304 1468881 : END FUNCTION search_parent_element
305 :
306 : ! **************************************************************************************************
307 : !> \brief search the next global element in the Markov Chain to check
308 : !> \param ptr start point for search, should be on the known Markov Chain
309 : !> \param found flag if routine was successful
310 : !> \author Mandes 12.2012
311 : ! **************************************************************************************************
312 2941664 : RECURSIVE SUBROUTINE search_next_gt_element_to_check(ptr, found)
313 : TYPE(global_tree_type), POINTER :: ptr
314 : LOGICAL :: found
315 :
316 : CHARACTER(LEN=*), PARAMETER :: routineN = 'search_next_gt_element_to_check'
317 :
318 : INTEGER :: handle
319 :
320 1470832 : found = .FALSE.
321 :
322 1470832 : CPASSERT(ASSOCIATED(ptr))
323 :
324 : ! start the timing
325 1470832 : CALL timeset(routineN, handle)
326 :
327 : ! -- global tree status is not updated after receiving calculations
328 : ! (not intrinsically), hence try to check elements with could be ready
329 1728656 : SELECT CASE (ptr%stat)
330 : CASE (status_accepted_result)
331 257824 : IF (ASSOCIATED(ptr%acc)) THEN
332 257004 : ptr => ptr%acc
333 257004 : CALL search_next_gt_element_to_check(ptr, found)
334 : END IF
335 : CASE (status_rejected_result)
336 940171 : IF (ASSOCIATED(ptr%nacc)) THEN
337 936490 : ptr => ptr%nacc
338 936490 : CALL search_next_gt_element_to_check(ptr, found)
339 : END IF
340 : CASE (status_calculate_energy, status_created, &
341 : status_calculate_MD, status_calculated, status_calculate_NMC_steps, &
342 : status_calc_approx_ener, status_accepted, status_rejected)
343 272837 : found = .TRUE.
344 : CASE (status_cancel_nmc, status_cancel_ener, status_canceled_nmc, &
345 : status_canceled_ener)
346 : ! nothing to do
347 : CASE DEFAULT
348 : CALL cp_abort(__LOCATION__, &
349 : "unexpected status "//cp_to_string(ptr%stat)// &
350 1470832 : "of global tree elem "//cp_to_string(ptr%nr))
351 : END SELECT
352 : ! end the timing
353 1470832 : CALL timestop(handle)
354 :
355 1470832 : CPASSERT(ASSOCIATED(ptr))
356 1470832 : END SUBROUTINE search_next_gt_element_to_check
357 :
358 : ! **************************************************************************************************
359 : !> \brief get the changed element of the actual global tree element and its
360 : !> related last accepted parent
361 : !> \param gt_act_elem actual global tree element
362 : !> \param elem1 two subtree elements which should be compared
363 : !> \param elem2 two subtree elements which should be compared
364 : !> \author Mandes 12.2012
365 : ! **************************************************************************************************
366 554648 : SUBROUTINE get_subtree_elements_to_check(gt_act_elem, elem1, elem2)
367 : TYPE(global_tree_type), POINTER :: gt_act_elem
368 : TYPE(tree_type), INTENT(OUT), POINTER :: elem1, elem2
369 :
370 : CHARACTER(LEN=*), PARAMETER :: routineN = 'get_subtree_elements_to_check'
371 :
372 : INTEGER :: handle
373 :
374 277324 : CPASSERT(ASSOCIATED(gt_act_elem))
375 :
376 : ! start the timing
377 277324 : CALL timeset(routineN, handle)
378 :
379 277324 : IF (gt_act_elem%swaped) THEN
380 : !------------------------------------------------------------
381 : !-- take the last accepted configurations for check of both configurations, because
382 : !-- in case of swapping, the last accepted elements have to be compared
383 336 : IF (gt_act_elem%conf_n_acc(gt_act_elem%conf(gt_act_elem%mv_conf)%elem%sub_tree_nr)) THEN
384 184 : elem1 => gt_act_elem%conf(gt_act_elem%mv_conf)%elem
385 : ELSE
386 152 : elem1 => search_parent_element(gt_act_elem%conf(gt_act_elem%mv_conf)%elem)
387 : END IF
388 : ! second element
389 336 : IF (gt_act_elem%conf_n_acc(gt_act_elem%conf(gt_act_elem%mv_conf + 1)%elem%sub_tree_nr)) THEN
390 212 : elem2 => gt_act_elem%conf(gt_act_elem%mv_conf + 1)%elem
391 : ELSE
392 124 : elem2 => search_parent_element(gt_act_elem%conf(gt_act_elem%mv_conf + 1)%elem)
393 : END IF
394 : ELSE
395 276988 : elem1 => gt_act_elem%conf(gt_act_elem%mv_conf)%elem
396 276988 : elem2 => search_parent_element(elem1)
397 : END IF
398 :
399 : ! end the timing
400 277324 : CALL timestop(handle)
401 :
402 277324 : CPASSERT(ASSOCIATED(gt_act_elem))
403 277324 : CPASSERT(ASSOCIATED(elem1))
404 277324 : CPASSERT(ASSOCIATED(elem2))
405 277324 : END SUBROUTINE get_subtree_elements_to_check
406 :
407 : ! **************************************************************************************************
408 : !> \brief searches last element on trajectory,
409 : !> until where the sides of the tree are deleted (of global tree)
410 : !> also found the last accepted element before
411 : !> \param last_acc returns last accepted element in cleaned tree part
412 : !> \param tree_ptr end point of search
413 : !> \author Mandes 12.2012
414 : ! **************************************************************************************************
415 193052 : RECURSIVE SUBROUTINE search_end_of_clean_g_tree(last_acc, tree_ptr)
416 : TYPE(global_tree_type), POINTER :: last_acc, tree_ptr
417 :
418 : CHARACTER(LEN=*), PARAMETER :: routineN = 'search_end_of_clean_g_tree'
419 :
420 : INTEGER :: handle
421 :
422 96526 : CPASSERT(ASSOCIATED(last_acc))
423 96526 : CPASSERT(ASSOCIATED(tree_ptr))
424 :
425 : ! start the timing
426 96526 : CALL timeset(routineN, handle)
427 :
428 102581 : SELECT CASE (tree_ptr%stat)
429 : CASE (status_accepted_result)
430 6055 : IF (ASSOCIATED(tree_ptr%acc) .AND. .NOT. ASSOCIATED(tree_ptr%nacc)) THEN
431 5262 : last_acc => tree_ptr
432 5262 : tree_ptr => tree_ptr%acc
433 5262 : CALL search_end_of_clean_g_tree(last_acc, tree_ptr)
434 : END IF
435 : CASE (status_rejected_result)
436 90471 : IF (ASSOCIATED(tree_ptr%nacc) .AND. .NOT. ASSOCIATED(tree_ptr%acc)) THEN
437 86790 : tree_ptr => tree_ptr%nacc
438 86790 : CALL search_end_of_clean_g_tree(last_acc, tree_ptr)
439 : END IF
440 : CASE (status_calculated, status_calculate_energy, status_created, status_accepted, status_rejected, &
441 : status_calculate_MD, status_calculate_NMC_steps, status_calc_approx_ener, &
442 : status_canceled_ener, status_canceled_nmc, &
443 : status_cancel_nmc, status_cancel_ener)
444 : ! nothing to do
445 : CASE DEFAULT
446 : CALL cp_abort(__LOCATION__, &
447 : "the global tree element "//cp_to_string(tree_ptr%nr)// &
448 96526 : " stat "//cp_to_string(tree_ptr%stat)//" is UNknown")
449 : END SELECT
450 : ! end the timing
451 96526 : CALL timestop(handle)
452 96526 : CPASSERT(ASSOCIATED(last_acc))
453 96526 : CPASSERT(ASSOCIATED(tree_ptr))
454 96526 : END SUBROUTINE search_end_of_clean_g_tree
455 :
456 : ! **************************************************************************************************
457 : !> \brief searches last element on trajectory,
458 : !> until where the sides of the tree are deleted (in sub tree)
459 : !> also found the last accepted element before.
460 : !> searches the last element which at least have ONE (not calculated)
461 : !> node in the tree branch
462 : !> \param tree_ptr ...
463 : !> \param last_acc ...
464 : !> \author Mandes 12.2012
465 : ! **************************************************************************************************
466 20876 : RECURSIVE SUBROUTINE search_end_of_clean_tree(tree_ptr, last_acc)
467 : TYPE(tree_type), POINTER :: tree_ptr
468 : TYPE(tree_type), INTENT(IN), POINTER :: last_acc
469 :
470 : CHARACTER(LEN=*), PARAMETER :: routineN = 'search_end_of_clean_tree'
471 :
472 : INTEGER :: handle
473 :
474 10438 : CPASSERT(ASSOCIATED(tree_ptr))
475 10438 : CPASSERT(ASSOCIATED(last_acc))
476 :
477 : ! start the timing
478 10438 : CALL timeset(routineN, handle)
479 :
480 10438 : IF (.NOT. ASSOCIATED(last_acc, tree_ptr)) THEN
481 4162 : IF (ASSOCIATED(tree_ptr%acc) .AND. .NOT. ASSOCIATED(tree_ptr%nacc)) THEN
482 667 : tree_ptr => tree_ptr%acc
483 667 : CALL search_end_of_clean_tree(tree_ptr, last_acc)
484 3495 : ELSE IF (ASSOCIATED(tree_ptr%nacc) .AND. .NOT. ASSOCIATED(tree_ptr%acc)) THEN
485 3495 : tree_ptr => tree_ptr%nacc
486 3495 : CALL search_end_of_clean_tree(tree_ptr, last_acc)
487 : END IF
488 : END IF
489 : ! end the timing
490 10438 : CALL timestop(handle)
491 10438 : CPASSERT(ASSOCIATED(tree_ptr))
492 10438 : CPASSERT(ASSOCIATED(last_acc))
493 10438 : END SUBROUTINE search_end_of_clean_tree
494 :
495 : ! **************************************************************************************************
496 : !> \brief searches in all branches down below the entered global tree element
497 : !> for elements to cancel, if prob is present start searching at the
498 : !> related tree child node
499 : !> \param pt_elem_in start search point
500 : !> \param prob the acceptance probability of the tree element to define
501 : !> the direction to start with
502 : !> \param tmc_env TMC environment
503 : !> \author Mandes 12.2012
504 : ! **************************************************************************************************
505 0 : RECURSIVE SUBROUTINE search_canceling_elements(pt_elem_in, prob, tmc_env)
506 : TYPE(global_tree_type), INTENT(IN), POINTER :: pt_elem_in
507 : REAL(KIND=dp), OPTIONAL :: prob
508 : TYPE(tmc_env_type), POINTER :: tmc_env
509 :
510 : CHARACTER(LEN=*), PARAMETER :: routineN = 'search_canceling_elements'
511 :
512 : INTEGER :: handle
513 : LOGICAL :: ready
514 : TYPE(global_tree_type), POINTER :: act_pt_ptr, pt_elem
515 :
516 0 : NULLIFY (pt_elem, act_pt_ptr)
517 0 : CPASSERT(ASSOCIATED(pt_elem_in))
518 0 : CPASSERT(ASSOCIATED(tmc_env))
519 :
520 : ! start the timing
521 0 : CALL timeset(routineN, handle)
522 :
523 0 : ready = .TRUE.
524 : ! if prob present select the related branch
525 0 : IF (PRESENT(prob)) THEN
526 0 : IF (prob .LT. 1.0E-10 .AND. ASSOCIATED(pt_elem_in%acc)) THEN
527 0 : pt_elem => pt_elem_in%acc
528 0 : ELSE IF (prob .GT. (1.0_dp - 1.0E-10) .AND. ASSOCIATED(pt_elem_in%nacc)) THEN
529 0 : pt_elem => pt_elem_in%nacc
530 : ELSE
531 : ready = .FALSE.
532 : END IF
533 : ELSE
534 0 : pt_elem => pt_elem_in
535 : END IF
536 :
537 : IF (ready) THEN
538 0 : IF (ASSOCIATED(pt_elem%conf(pt_elem%mv_conf)%elem)) THEN
539 0 : SELECT CASE (pt_elem%conf(pt_elem%mv_conf)%elem%stat)
540 : CASE (status_accepted_result, status_accepted, status_rejected_result, &
541 : status_rejected, status_created, status_cancel_nmc, &
542 : status_cancel_ener, status_canceled_nmc, status_canceled_ener, &
543 : status_calculated, status_deleted, status_deleted_result, &
544 : status_calc_approx_ener) ! no canceling
545 : CASE (status_calculate_NMC_steps, status_calculate_MD, &
546 : status_calculate_energy)
547 : CALL search_and_remove_reference_in_list(gt_ptr=pt_elem, &
548 0 : elem=pt_elem%conf(pt_elem%mv_conf)%elem, tmc_env=tmc_env)
549 :
550 : CASE DEFAULT
551 : CALL cp_abort(__LOCATION__, &
552 : "unknown status of subtree element"// &
553 0 : cp_to_string(pt_elem%conf(pt_elem%mv_conf)%elem%stat))
554 : END SELECT
555 : END IF
556 : !-- go until the ends ot he tree, to search for elements to cancel
557 : !-- check if child nodes exist
558 0 : IF (ASSOCIATED(pt_elem%acc)) THEN
559 0 : act_pt_ptr => pt_elem%acc
560 0 : CALL search_canceling_elements(pt_elem_in=act_pt_ptr, tmc_env=tmc_env)
561 : END IF
562 0 : IF (ASSOCIATED(pt_elem%nacc)) THEN
563 0 : act_pt_ptr => pt_elem%nacc
564 0 : CALL search_canceling_elements(pt_elem_in=act_pt_ptr, tmc_env=tmc_env)
565 : END IF
566 : END IF
567 : ! end the timing
568 0 : CALL timestop(handle)
569 0 : CPASSERT(ASSOCIATED(pt_elem_in))
570 0 : END SUBROUTINE search_canceling_elements
571 :
572 : ! **************************************************************************************************
573 : !> \brief searches for created configurations in all subtrees
574 : !> \param global_tree_ptr pointer to one global tree element
575 : !> \param counters array returning the counters for each subtree
576 : !> \author Mandes 01.2013
577 : ! **************************************************************************************************
578 56 : SUBROUTINE count_prepared_nodes_in_trees(global_tree_ptr, counters)
579 : TYPE(global_tree_type), INTENT(IN), POINTER :: global_tree_ptr
580 : INTEGER, DIMENSION(:), POINTER :: counters
581 :
582 : CHARACTER(len=*), PARAMETER :: routineN = 'count_prepared_nodes_in_trees'
583 :
584 : INTEGER :: handle, i
585 : TYPE(tree_type), POINTER :: begin_ptr
586 :
587 : NULLIFY (begin_ptr)
588 :
589 28 : CPASSERT(ASSOCIATED(global_tree_ptr))
590 28 : CPASSERT(ASSOCIATED(counters))
591 28 : CPASSERT(SIZE(counters(1:)) .EQ. SIZE(global_tree_ptr%conf(:)))
592 :
593 : ! start the timing
594 28 : CALL timeset(routineN, handle)
595 :
596 86 : counters(:) = 0
597 58 : DO i = 1, SIZE(global_tree_ptr%conf(:))
598 30 : begin_ptr => global_tree_ptr%conf(i)%elem
599 : CALL count_prepared_nodes_in_subtree(tree_ptr=begin_ptr, &
600 58 : counter=counters(i))
601 : END DO
602 :
603 : ! end the timing
604 28 : CALL timestop(handle)
605 28 : END SUBROUTINE count_prepared_nodes_in_trees
606 :
607 : ! **************************************************************************************************
608 : !> \brief counts the prepared tree nodes in subtrees
609 : !> \param tree_ptr pointer to one subtree element
610 : !> \param counter returning the amount of prepared
611 : !> (ready for energy calculation) elements ind certain sub tree
612 : !> \author Mandes 01.2013
613 : ! **************************************************************************************************
614 54 : RECURSIVE SUBROUTINE count_prepared_nodes_in_subtree(tree_ptr, counter)
615 : TYPE(tree_type), POINTER :: tree_ptr
616 : INTEGER :: counter
617 :
618 : TYPE(tree_type), POINTER :: tmp_ptr
619 :
620 54 : NULLIFY (tmp_ptr)
621 :
622 54 : CPASSERT(ASSOCIATED(tree_ptr))
623 :
624 77 : SELECT CASE (tree_ptr%stat)
625 : CASE (status_accepted, status_accepted_result)
626 23 : IF (ASSOCIATED(tree_ptr%acc)) THEN
627 23 : tmp_ptr => tree_ptr%acc
628 23 : CALL count_prepared_nodes_in_subtree(tmp_ptr, counter)
629 : END IF
630 : CASE (status_rejected, status_rejected_result)
631 1 : IF (ASSOCIATED(tree_ptr%nacc)) THEN
632 1 : tmp_ptr => tree_ptr%nacc
633 1 : CALL count_prepared_nodes_in_subtree(tmp_ptr, counter)
634 : END IF
635 : CASE (status_created, status_calculate_MD, status_calculate_NMC_steps, &
636 : status_calc_approx_ener, status_calculated, status_calculate_energy)
637 30 : IF (tree_ptr%stat .EQ. status_created) counter = counter + 1
638 30 : IF (ASSOCIATED(tree_ptr%acc)) THEN
639 0 : tmp_ptr => tree_ptr%acc
640 0 : CALL count_prepared_nodes_in_subtree(tmp_ptr, counter)
641 : END IF
642 30 : IF (ASSOCIATED(tree_ptr%nacc)) THEN
643 0 : tmp_ptr => tree_ptr%nacc
644 0 : CALL count_prepared_nodes_in_subtree(tmp_ptr, counter)
645 : END IF
646 : CASE (status_cancel_nmc, status_cancel_ener, status_canceled_nmc, &
647 : status_canceled_ener)
648 : !TODO maybe also count caneled confs for debug output
649 : CASE DEFAULT
650 : CALL cp_abort(__LOCATION__, &
651 : "stat "//cp_to_string(tree_ptr%stat)// &
652 : "of elem "//cp_to_string(tree_ptr%nr)// &
653 54 : "unknown.")
654 : END SELECT
655 54 : END SUBROUTINE count_prepared_nodes_in_subtree
656 :
657 : ! **************************************************************************************************
658 : !> \brief counts the number of existing nodes in global and subtrees
659 : !> \param global_tree_ptr pointer to one global tree element
660 : !> \param end_of_clean_trees points to the last elements of the clean sub trees
661 : !> \param counters array returning the counters for each subtree
662 : !> \param head_elements_nr node number of the existing
663 : !> global and sub tree heads
664 : !> \author Mandes 01.2013
665 : ! **************************************************************************************************
666 362 : SUBROUTINE count_nodes_in_trees(global_tree_ptr, end_of_clean_trees, &
667 : counters, head_elements_nr)
668 : TYPE(global_tree_type), POINTER :: global_tree_ptr
669 : TYPE(elem_array_type), DIMENSION(:), POINTER :: end_of_clean_trees
670 : INTEGER, DIMENSION(:), POINTER :: counters, head_elements_nr
671 :
672 : CHARACTER(len=*), PARAMETER :: routineN = 'count_nodes_in_trees'
673 :
674 : INTEGER :: handle, i
675 : TYPE(global_tree_type), POINTER :: begin_gt_ptr
676 : TYPE(tree_type), POINTER :: begin_ptr
677 :
678 : NULLIFY (begin_gt_ptr, begin_ptr)
679 :
680 181 : CPASSERT(ASSOCIATED(global_tree_ptr))
681 181 : CPASSERT(ASSOCIATED(end_of_clean_trees))
682 181 : CPASSERT(ASSOCIATED(counters))
683 181 : CPASSERT(SIZE(counters(1:)) .EQ. SIZE(global_tree_ptr%conf(:)))
684 :
685 : ! start the timing
686 181 : CALL timeset(routineN, handle)
687 :
688 181 : begin_gt_ptr => global_tree_ptr
689 779 : counters(:) = 0
690 135 : DO
691 316 : IF (.NOT. ASSOCIATED(begin_gt_ptr%parent)) EXIT
692 135 : begin_gt_ptr => begin_gt_ptr%parent
693 : END DO
694 181 : head_elements_nr(0) = begin_gt_ptr%nr
695 181 : CALL count_nodes_in_global_tree(begin_gt_ptr, counters(0))
696 598 : DO i = 1, SIZE(end_of_clean_trees(:))
697 417 : begin_ptr => end_of_clean_trees(i)%elem
698 61 : DO
699 478 : IF (.NOT. ASSOCIATED(begin_ptr%parent)) EXIT
700 61 : begin_ptr => begin_ptr%parent
701 : END DO
702 417 : head_elements_nr(i) = begin_ptr%nr
703 598 : CALL count_nodes_in_tree(begin_ptr, counters(i))
704 : END DO
705 :
706 : ! end the timing
707 181 : CALL timestop(handle)
708 181 : END SUBROUTINE count_nodes_in_trees
709 :
710 : ! **************************************************************************************************
711 : !> \brief counts existing nodes in global tree
712 : !> \param ptr global tree head
713 : !> \param counter return value with the amount of existing global tree elements
714 : !> \author Mandes 01.2013
715 : ! **************************************************************************************************
716 1270 : RECURSIVE SUBROUTINE count_nodes_in_global_tree(ptr, counter)
717 : TYPE(global_tree_type), INTENT(IN), POINTER :: ptr
718 : INTEGER, INTENT(INOUT) :: counter
719 :
720 1270 : CPASSERT(ASSOCIATED(ptr))
721 :
722 1270 : counter = counter + 1
723 :
724 1270 : IF (ASSOCIATED(ptr%acc)) &
725 261 : CALL count_nodes_in_global_tree(ptr%acc, counter)
726 1270 : IF (ASSOCIATED(ptr%nacc)) &
727 828 : CALL count_nodes_in_global_tree(ptr%nacc, counter)
728 1270 : END SUBROUTINE count_nodes_in_global_tree
729 :
730 : ! **************************************************************************************************
731 : !> \brief counts existing nodes in certain sub tree
732 : !> \param ptr subtree tree head
733 : !> \param counter return value with the amount of existing sub tree elements
734 : !> \author Mandes 01.2013
735 : ! **************************************************************************************************
736 1587 : RECURSIVE SUBROUTINE count_nodes_in_tree(ptr, counter)
737 : TYPE(tree_type), POINTER :: ptr
738 : INTEGER :: counter
739 :
740 1587 : CPASSERT(ASSOCIATED(ptr))
741 :
742 1587 : counter = counter + 1
743 :
744 1587 : IF (ASSOCIATED(ptr%acc)) &
745 296 : CALL count_nodes_in_tree(ptr%acc, counter)
746 1587 : IF (ASSOCIATED(ptr%nacc)) &
747 874 : CALL count_nodes_in_tree(ptr%nacc, counter)
748 1587 : END SUBROUTINE count_nodes_in_tree
749 : END MODULE tmc_tree_search
|
