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cp_lbfgs_optimizer_gopt.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief routines that optimize a functional using the limited memory bfgs
10!> quasi-newton method.
11!> The process set up so that a master runs the real optimizer and the
12!> others help then to calculate the objective function.
13!> The arguments for the objective function are physically present in
14!> every processor (nedeed in the actual implementation of pao).
15!> In the future tha arguments themselves could be distributed.
16!> \par History
17!> 09.2003 globenv->para_env, retain/release, better parallel behaviour
18!> 01.2020 Space Group Symmetry introduced by Pierre-André Cazade [pcazade]
19!> \author Fawzi Mohamed
20!> @version 2.2002
21! **************************************************************************************************
22MODULE cp_lbfgs_optimizer_gopt
23 USE cp_lbfgs, ONLY: setulb
24 USE cp_log_handling, ONLY: cp_get_default_logger, &
25 cp_logger_type, &
26 cp_to_string
27 USE cp_output_handling, ONLY: cp_print_key_finished_output, &
28 cp_print_key_unit_nr
29 USE message_passing, ONLY: mp_para_env_release
30 USE message_passing, ONLY: mp_para_env_type
31 USE cp_subsys_types, ONLY: cp_subsys_type
32 USE force_env_types, ONLY: force_env_get, &
33 force_env_type
34 USE gopt_f_methods, ONLY: gopt_f_io
35 USE gopt_f_types, ONLY: gopt_f_release, &
36 gopt_f_retain, &
37 gopt_f_type
38 USE gopt_param_types, ONLY: gopt_param_type
39 USE input_section_types, ONLY: section_vals_type
40 USE kinds, ONLY: dp
41 USE machine, ONLY: m_walltime
42 USE space_groups, ONLY: spgr_apply_rotations_coord, &
43 spgr_apply_rotations_force
44 USE space_groups_types, ONLY: spgr_type
45#include "../base/base_uses.f90"
46
47 IMPLICIT NONE
48 PRIVATE
49
50
51! **************************************************************************************************
52!> \brief evaluate the potential energy and its gradients using an array
53!> with same dimension as the particle_set
54!> \param gopt_env the geometry optimization environment
55!> \param x the position where the function should be evaluated
56!> \param f the function value
57!> \param gradient the value of its gradient
58!> \par History
59!> none
60!> \author Teodoro Laino [tlaino] - University of Zurich - 01.2008
61! **************************************************************************************************
62INTERFACE
63
64 SUBROUTINE cp_eval_at(gopt_env, x, f, gradient, master, &
65 final_evaluation, para_env)
66
67 USE message_passing, ONLY: mp_para_env_type
68 USE gopt_f_types, ONLY: gopt_f_type
69 USE kinds, ONLY: dp
70
71 TYPE(gopt_f_type), POINTER :: gopt_env
72 REAL(KIND=dp), DIMENSION(:), POINTER :: x
73 REAL(KIND=dp), INTENT(out), OPTIONAL :: f
74 REAL(KIND=dp), DIMENSION(:), OPTIONAL, &
75 POINTER :: gradient
76 INTEGER, INTENT(IN) :: master
77 LOGICAL, INTENT(IN), OPTIONAL :: final_evaluation
78 TYPE(mp_para_env_type), POINTER :: para_env
79
80 END SUBROUTINE cp_eval_at
81
82END INTERFACE
83
84 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
85 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_lbfgs_optimizer_gopt'
86
87 ! types
88 PUBLIC :: cp_lbfgs_opt_gopt_type
89
90 ! core methods
91
92 ! special methos
93
94 ! underlying functions
95 PUBLIC :: cp_opt_gopt_create, cp_opt_gopt_release, &
96 cp_opt_gopt_next, &
97 cp_opt_gopt_stop
98
99! **************************************************************************************************
100!> \brief info for the optimizer (see the description of this module)
101!> \param task the actual task of the optimizer (in the master it is up to
102!> date, in case of error also the minions one get updated.
103!> \param csave internal character string used by the lbfgs optimizer,
104!> meaningful only in the master
105!> \param lsave logical array used by the lbfgs optimizer, updated only
106!> in the master
107!> On exit with task = 'NEW_X', the following information is
108!> available:
109!> lsave(1) = .true. the initial x did not satisfy the bounds;
110!> lsave(2) = .true. the problem contains bounds;
111!> lsave(3) = .true. each variable has upper and lower bounds.
112!> \param ref_count reference count (see doc/ReferenceCounting.html)
113!> \param m the dimension of the subspace used to approximate the second
114!> derivative
115!> \param print_every every how many iterations output should be written.
116!> if 0 only at end, if print_every<0 never
117!> \param master the pid of the master processor
118!> \param max_f_per_iter the maximum number of function evaluations per
119!> iteration
120!> \param status 0: just initialized, 1: f g calculation,
121!> 2: begin new iteration, 3: ended iteration,
122!> 4: normal (converged) exit, 5: abnormal (error) exit,
123!> 6: daellocated
124!> \param n_iter the actual iteration number
125!> \param kind_of_bound an array with 0 (no bound), 1 (lower bound),
126!> 2 (both bounds), 3 (upper bound), to describe the bounds
127!> of every variable
128!> \param i_work_array an integer workarray of dimension 3*n, present only
129!> in the master
130!> \param isave is an INTEGER working array of dimension 44.
131!> On exit with task = 'NEW_X', it contains information that
132!> the user may want to access:
133!> \param isave (30) = the current iteration number;
134!> \param isave (34) = the total number of function and gradient
135!> evaluations;
136!> \param isave (36) = the number of function value or gradient
137!> evaluations in the current iteration;
138!> \param isave (38) = the number of free variables in the current
139!> iteration;
140!> \param isave (39) = the number of active constraints at the current
141!> iteration;
142!> \param f the actual best value of the object function
143!> \param wanted_relative_f_delta the wanted relative error on f
144!> (to be multiplied by epsilon), 0.0 -> no check
145!> \param wanted_projected_gradient the wanted error on the projected
146!> gradient (hessian times the gradient), 0.0 -> no check
147!> \param last_f the value of f in the last iteration
148!> \param projected_gradient the value of the sup norm of the projected
149!> gradient
150!> \param x the actual evaluation point (best one if converged or stopped)
151!> \param lower_bound the lower bounds
152!> \param upper_bound the upper bounds
153!> \param gradient the actual gradient
154!> \param dsave info date for lbfgs (master only)
155!> \param work_array a work array for lbfgs (master only)
156!> \param para_env the parallel environment for this optimizer
157!> \param obj_funct the objective function to be optimized
158!> \par History
159!> none
160!> \author Fawzi Mohamed
161!> @version 2.2002
162! **************************************************************************************************
163 TYPE cp_lbfgs_opt_gopt_type
164 CHARACTER(len=60) :: task = ""
165 CHARACTER(len=60) :: csave = ""
166 LOGICAL :: lsave(4) = .false.
167 INTEGER :: m = 0, print_every = 0, master = 0, max_f_per_iter = 0, status = 0, n_iter = 0
168 INTEGER, DIMENSION(:), POINTER :: kind_of_bound => null(), i_work_array => null(), isave => null()
169 REAL(kind=dp) :: f = 0.0_dp, wanted_relative_f_delta = 0.0_dp, wanted_projected_gradient = 0.0_dp, &
170 last_f = 0.0_dp, projected_gradient = 0.0_dp, eold = 0.0_dp, emin = 0.0_dp, trust_radius = 0.0_dp
171 REAL(kind=dp), DIMENSION(:), POINTER :: x => null(), lower_bound => null(), upper_bound => null(), &
172 gradient => null(), dsave => null(), work_array => null()
173 TYPE(mp_para_env_type), POINTER :: para_env => null()
174 TYPE(gopt_f_type), POINTER :: obj_funct => null()
175 END TYPE cp_lbfgs_opt_gopt_type
176
177CONTAINS
178
179! **************************************************************************************************
180!> \brief initializes the optimizer
181!> \param optimizer ...
182!> \param para_env ...
183!> \param obj_funct ...
184!> \param x0 ...
185!> \param m ...
186!> \param print_every ...
187!> \param wanted_relative_f_delta ...
188!> \param wanted_projected_gradient ...
189!> \param lower_bound ...
190!> \param upper_bound ...
191!> \param kind_of_bound ...
192!> \param master ...
193!> \param max_f_per_iter ...
194!> \param trust_radius ...
195!> \par History
196!> 02.2002 created [fawzi]
197!> 09.2003 refactored (retain/release,para_env) [fawzi]
198!> \author Fawzi Mohamed
199!> \note
200!> redirects the lbfgs output the the default unit
201! **************************************************************************************************
202 SUBROUTINE cp_opt_gopt_create(optimizer, para_env, obj_funct, x0, m, print_every, &
203 wanted_relative_f_delta, wanted_projected_gradient, lower_bound, upper_bound, &
204 kind_of_bound, master, max_f_per_iter, trust_radius)
205 TYPE(cp_lbfgs_opt_gopt_type), INTENT(OUT) :: optimizer
206 TYPE(mp_para_env_type), POINTER :: para_env
207 TYPE(gopt_f_type), POINTER :: obj_funct
208 REAL(kind=dp), DIMENSION(:), INTENT(in) :: x0
209 INTEGER, INTENT(in), OPTIONAL :: m, print_every
210 REAL(kind=dp), INTENT(in), OPTIONAL :: wanted_relative_f_delta, &
211 wanted_projected_gradient
212 REAL(kind=dp), DIMENSION(SIZE(x0)), INTENT(in), &
213 OPTIONAL :: lower_bound, upper_bound
214 INTEGER, DIMENSION(SIZE(x0)), INTENT(in), OPTIONAL :: kind_of_bound
215 INTEGER, INTENT(in), OPTIONAL :: master, max_f_per_iter
216 REAL(kind=dp), INTENT(in), OPTIONAL :: trust_radius
217
218 CHARACTER(len=*), PARAMETER :: routinen = 'cp_opt_gopt_create'
219
220 INTEGER :: handle, lenwa, n
221
222 CALL timeset(routinen, handle)
223
224 NULLIFY (optimizer%kind_of_bound, &
225 optimizer%i_work_array, &
226 optimizer%isave, &
227 optimizer%x, &
228 optimizer%lower_bound, &
229 optimizer%upper_bound, &
230 optimizer%gradient, &
231 optimizer%dsave, &
232 optimizer%work_array, &
233 optimizer%para_env, &
234 optimizer%obj_funct)
235 n = SIZE(x0)
236 optimizer%m = 4
237 IF (PRESENT(m)) optimizer%m = m
238 optimizer%master = para_env%source
239 optimizer%para_env => para_env
240 CALL para_env%retain()
241 optimizer%obj_funct => obj_funct
242 CALL gopt_f_retain(obj_funct)
243 optimizer%max_f_per_iter = 20
244 IF (PRESENT(max_f_per_iter)) optimizer%max_f_per_iter = max_f_per_iter
245 optimizer%print_every = -1
246 optimizer%n_iter = 0
247 optimizer%f = -1.0_dp
248 optimizer%last_f = -1.0_dp
249 optimizer%projected_gradient = -1.0_dp
250 IF (PRESENT(print_every)) optimizer%print_every = print_every
251 IF (PRESENT(master)) optimizer%master = master
252 IF (optimizer%master == optimizer%para_env%mepos) THEN
253 !MK This has to be adapted for a new L-BFGS version possibly
254 lenwa = 2*optimizer%m*n + 5*n + 11*optimizer%m*optimizer%m + 8*optimizer%m
255 ALLOCATE (optimizer%kind_of_bound(n), optimizer%i_work_array(3*n), &
256 optimizer%isave(44))
257 ALLOCATE (optimizer%x(n), optimizer%lower_bound(n), &
258 optimizer%upper_bound(n), optimizer%gradient(n), &
259 optimizer%dsave(29), optimizer%work_array(lenwa))
260 optimizer%x = x0
261 optimizer%task = 'START'
262 optimizer%wanted_relative_f_delta = wanted_relative_f_delta
263 optimizer%wanted_projected_gradient = wanted_projected_gradient
264 optimizer%kind_of_bound = 0
265 IF (PRESENT(kind_of_bound)) optimizer%kind_of_bound = kind_of_bound
266 IF (PRESENT(lower_bound)) optimizer%lower_bound = lower_bound
267 IF (PRESENT(upper_bound)) optimizer%upper_bound = upper_bound
268 IF (PRESENT(trust_radius)) optimizer%trust_radius = trust_radius
269
270 CALL setulb(SIZE(optimizer%x), optimizer%m, optimizer%x, &
271 optimizer%lower_bound, optimizer%upper_bound, &
272 optimizer%kind_of_bound, optimizer%f, optimizer%gradient, &
273 optimizer%wanted_relative_f_delta, &
274 optimizer%wanted_projected_gradient, optimizer%work_array, &
275 optimizer%i_work_array, optimizer%task, optimizer%print_every, &
276 optimizer%csave, optimizer%lsave, optimizer%isave, &
277 optimizer%dsave, optimizer%trust_radius)
278 ELSE
279 NULLIFY ( &
280 optimizer%kind_of_bound, optimizer%i_work_array, optimizer%isave, &
281 optimizer%lower_bound, optimizer%upper_bound, optimizer%gradient, &
282 optimizer%dsave, optimizer%work_array)
283 ALLOCATE (optimizer%x(n))
284 optimizer%x(:) = 0.0_dp
285 ALLOCATE (optimizer%gradient(n))
286 optimizer%gradient(:) = 0.0_dp
287 END IF
288 CALL optimizer%para_env%bcast(optimizer%x, optimizer%master)
289 optimizer%status = 0
290
291 CALL timestop(handle)
292
293 END SUBROUTINE cp_opt_gopt_create
294
295! **************************************************************************************************
296!> \brief releases the optimizer (see doc/ReferenceCounting.html)
297!> \param optimizer the object that should be released
298!> \par History
299!> 02.2002 created [fawzi]
300!> 09.2003 dealloc_ref->release [fawzi]
301!> \author Fawzi Mohamed
302! **************************************************************************************************
303 SUBROUTINE cp_opt_gopt_release(optimizer)
304 TYPE(cp_lbfgs_opt_gopt_type), INTENT(INOUT) :: optimizer
305
306 CHARACTER(len=*), PARAMETER :: routinen = 'cp_opt_gopt_release'
307
308 INTEGER :: handle
309
310 CALL timeset(routinen, handle)
311
312 IF (ASSOCIATED(optimizer%kind_of_bound)) THEN
313 DEALLOCATE (optimizer%kind_of_bound)
314 END IF
315 IF (ASSOCIATED(optimizer%i_work_array)) THEN
316 DEALLOCATE (optimizer%i_work_array)
317 END IF
318 IF (ASSOCIATED(optimizer%isave)) THEN
319 DEALLOCATE (optimizer%isave)
320 END IF
321 IF (ASSOCIATED(optimizer%x)) THEN
322 DEALLOCATE (optimizer%x)
323 END IF
324 IF (ASSOCIATED(optimizer%lower_bound)) THEN
325 DEALLOCATE (optimizer%lower_bound)
326 END IF
327 IF (ASSOCIATED(optimizer%upper_bound)) THEN
328 DEALLOCATE (optimizer%upper_bound)
329 END IF
330 IF (ASSOCIATED(optimizer%gradient)) THEN
331 DEALLOCATE (optimizer%gradient)
332 END IF
333 IF (ASSOCIATED(optimizer%dsave)) THEN
334 DEALLOCATE (optimizer%dsave)
335 END IF
336 IF (ASSOCIATED(optimizer%work_array)) THEN
337 DEALLOCATE (optimizer%work_array)
338 END IF
339 CALL mp_para_env_release(optimizer%para_env)
340 CALL gopt_f_release(optimizer%obj_funct)
341
342 CALL timestop(handle)
343 END SUBROUTINE cp_opt_gopt_release
344
345! **************************************************************************************************
346!> \brief takes different valuse from the optimizer
347!> \param optimizer ...
348!> \param para_env ...
349!> \param obj_funct ...
350!> \param m ...
351!> \param print_every ...
352!> \param wanted_relative_f_delta ...
353!> \param wanted_projected_gradient ...
354!> \param x ...
355!> \param lower_bound ...
356!> \param upper_bound ...
357!> \param kind_of_bound ...
358!> \param master ...
359!> \param actual_projected_gradient ...
360!> \param n_var ...
361!> \param n_iter ...
362!> \param status ...
363!> \param max_f_per_iter ...
364!> \param at_end ...
365!> \param is_master ...
366!> \param last_f ...
367!> \param f ...
368!> \par History
369!> none
370!> \author Fawzi Mohamed
371!> @version 2.2002
372! **************************************************************************************************
373 SUBROUTINE cp_opt_gopt_get(optimizer, para_env, &
374 obj_funct, m, print_every, &
375 wanted_relative_f_delta, wanted_projected_gradient, &
376 x, lower_bound, upper_bound, kind_of_bound, master, &
377 actual_projected_gradient, &
378 n_var, n_iter, status, max_f_per_iter, at_end, &
379 is_master, last_f, f)
380 TYPE(cp_lbfgs_opt_gopt_type), INTENT(IN) :: optimizer
381 TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env
382 TYPE(gopt_f_type), OPTIONAL, POINTER :: obj_funct
383 INTEGER, INTENT(out), OPTIONAL :: m, print_every
384 REAL(kind=dp), INTENT(out), OPTIONAL :: wanted_relative_f_delta, &
385 wanted_projected_gradient
386 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: x, lower_bound, upper_bound
387 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: kind_of_bound
388 INTEGER, INTENT(out), OPTIONAL :: master
389 REAL(kind=dp), INTENT(out), OPTIONAL :: actual_projected_gradient
390 INTEGER, INTENT(out), OPTIONAL :: n_var, n_iter, status, max_f_per_iter
391 LOGICAL, INTENT(out), OPTIONAL :: at_end, is_master
392 REAL(kind=dp), INTENT(out), OPTIONAL :: last_f, f
393
394 IF (PRESENT(is_master)) is_master = optimizer%master == optimizer%para_env%mepos
395 IF (PRESENT(master)) master = optimizer%master
396 IF (PRESENT(status)) status = optimizer%status
397 IF (PRESENT(para_env)) para_env => optimizer%para_env
398 IF (PRESENT(obj_funct)) obj_funct = optimizer%obj_funct
399 IF (PRESENT(m)) m = optimizer%m
400 IF (PRESENT(max_f_per_iter)) max_f_per_iter = optimizer%max_f_per_iter
401 IF (PRESENT(wanted_projected_gradient)) &
402 wanted_projected_gradient = optimizer%wanted_projected_gradient
403 IF (PRESENT(wanted_relative_f_delta)) &
404 wanted_relative_f_delta = optimizer%wanted_relative_f_delta
405 IF (PRESENT(print_every)) print_every = optimizer%print_every
406 IF (PRESENT(x)) x => optimizer%x
407 IF (PRESENT(n_var)) n_var = SIZE(x)
408 IF (PRESENT(lower_bound)) lower_bound => optimizer%lower_bound
409 IF (PRESENT(upper_bound)) upper_bound => optimizer%upper_bound
410 IF (PRESENT(kind_of_bound)) kind_of_bound => optimizer%kind_of_bound
411 IF (PRESENT(n_iter)) n_iter = optimizer%n_iter
412 IF (PRESENT(last_f)) last_f = optimizer%last_f
413 IF (PRESENT(f)) f = optimizer%f
414 IF (PRESENT(at_end)) at_end = optimizer%status > 3
415 IF (PRESENT(actual_projected_gradient)) &
416 actual_projected_gradient = optimizer%projected_gradient
417 IF (optimizer%master == optimizer%para_env%mepos) THEN
418 IF (optimizer%isave(30) > 1 .AND. (optimizer%task(1:5) == "NEW_X" .OR. &
419 optimizer%task(1:4) == "STOP" .AND. optimizer%task(7:9) == "CPU")) THEN
420 ! nr iterations >1 .and. dsave contains the wanted data
421 IF (PRESENT(last_f)) last_f = optimizer%dsave(2)
422 IF (PRESENT(actual_projected_gradient)) &
423 actual_projected_gradient = optimizer%dsave(13)
424 ELSE
425 cpassert(.NOT. PRESENT(last_f))
426 cpassert(.NOT. PRESENT(actual_projected_gradient))
427 END IF
428 ELSE IF (PRESENT(lower_bound) .OR. PRESENT(upper_bound) .OR. PRESENT(kind_of_bound)) THEN
429 cpwarn("asked undefined types")
430 END IF
431
432 END SUBROUTINE cp_opt_gopt_get
433
434! **************************************************************************************************
435!> \brief does one optimization step
436!> \param optimizer ...
437!> \param n_iter ...
438!> \param f ...
439!> \param last_f ...
440!> \param projected_gradient ...
441!> \param converged ...
442!> \param geo_section ...
443!> \param force_env ...
444!> \param gopt_param ...
445!> \param spgr ...
446!> \par History
447!> 01.2020 modified [pcazade]
448!> \author Fawzi Mohamed
449!> @version 2.2002
450!> \note
451!> use directly mainlb in place of setulb ??
452! **************************************************************************************************
453 SUBROUTINE cp_opt_gopt_step(optimizer, n_iter, f, last_f, &
454 projected_gradient, converged, geo_section, force_env, &
455 gopt_param, spgr)
456 TYPE(cp_lbfgs_opt_gopt_type), INTENT(INOUT) :: optimizer
457 INTEGER, INTENT(out), OPTIONAL :: n_iter
458 REAL(kind=dp), INTENT(out), OPTIONAL :: f, last_f, projected_gradient
459 LOGICAL, INTENT(out), OPTIONAL :: converged
460 TYPE(section_vals_type), POINTER :: geo_section
461 TYPE(force_env_type), POINTER :: force_env
462 TYPE(gopt_param_type), POINTER :: gopt_param
463 TYPE(spgr_type), OPTIONAL, POINTER :: spgr
464
465 CHARACTER(len=*), PARAMETER :: routinen = 'cp_opt_gopt_step'
466
467 CHARACTER(LEN=5) :: wildcard
468 INTEGER :: dataunit, handle, its
469 LOGICAL :: conv, is_master, justentred, &
470 keep_space_group
471 REAL(kind=dp) :: t_diff, t_now, t_old
472 REAL(kind=dp), DIMENSION(:), POINTER :: xold
473 TYPE(cp_logger_type), POINTER :: logger
474 TYPE(cp_subsys_type), POINTER :: subsys
475
476 NULLIFY (logger, xold)
477 logger => cp_get_default_logger()
478 CALL timeset(routinen, handle)
479 justentred = .true.
480 is_master = optimizer%master == optimizer%para_env%mepos
481 IF (PRESENT(converged)) converged = optimizer%status == 4
482 ALLOCATE (xold(SIZE(optimizer%x)))
483
484 ! collecting subsys
485 CALL force_env_get(force_env, subsys=subsys)
486
487 keep_space_group = .false.
488 IF (PRESENT(spgr)) THEN
489 IF (ASSOCIATED(spgr)) keep_space_group = spgr%keep_space_group
490 END IF
491
492 ! applies rotation matrices to coordinates
493 IF (keep_space_group) THEN
494 CALL spgr_apply_rotations_coord(spgr, optimizer%x)
495 END IF
496
497 xold = optimizer%x
498 t_old = m_walltime()
499
500 IF (optimizer%status >= 4) THEN
501 cpwarn("status>=4, trying to restart")
502 optimizer%status = 0
503 IF (is_master) THEN
504 optimizer%task = 'START'
505 CALL setulb(SIZE(optimizer%x), optimizer%m, optimizer%x, &
506 optimizer%lower_bound, optimizer%upper_bound, &
507 optimizer%kind_of_bound, optimizer%f, optimizer%gradient, &
508 optimizer%wanted_relative_f_delta, &
509 optimizer%wanted_projected_gradient, optimizer%work_array, &
510 optimizer%i_work_array, optimizer%task, optimizer%print_every, &
511 optimizer%csave, optimizer%lsave, optimizer%isave, &
512 optimizer%dsave, optimizer%trust_radius, spgr=spgr)
513 END IF
514 END IF
515
516 DO
517 ifmaster: IF (is_master) THEN
518 IF (optimizer%task(1:7) == 'RESTART') THEN
519 ! restart the optimizer
520 optimizer%status = 0
521 optimizer%task = 'START'
522 ! applies rotation matrices to coordinates and forces
523 IF (keep_space_group) THEN
524 CALL spgr_apply_rotations_coord(spgr, optimizer%x)
525 CALL spgr_apply_rotations_force(spgr, optimizer%gradient)
526 END IF
527 CALL setulb(SIZE(optimizer%x), optimizer%m, optimizer%x, &
528 optimizer%lower_bound, optimizer%upper_bound, &
529 optimizer%kind_of_bound, optimizer%f, optimizer%gradient, &
530 optimizer%wanted_relative_f_delta, &
531 optimizer%wanted_projected_gradient, optimizer%work_array, &
532 optimizer%i_work_array, optimizer%task, optimizer%print_every, &
533 optimizer%csave, optimizer%lsave, optimizer%isave, &
534 optimizer%dsave, optimizer%trust_radius, spgr=spgr)
535 IF (keep_space_group) THEN
536 CALL spgr_apply_rotations_coord(spgr, optimizer%x)
537 CALL spgr_apply_rotations_force(spgr, optimizer%gradient)
538 END IF
539 END IF
540 IF (optimizer%task(1:2) == 'FG') THEN
541 IF (optimizer%isave(36) > optimizer%max_f_per_iter) THEN
542 optimizer%task = 'STOP: CPU, hit max f eval in iter'
543 optimizer%status = 5 ! anormal exit
544 CALL setulb(SIZE(optimizer%x), optimizer%m, optimizer%x, &
545 optimizer%lower_bound, optimizer%upper_bound, &
546 optimizer%kind_of_bound, optimizer%f, optimizer%gradient, &
547 optimizer%wanted_relative_f_delta, &
548 optimizer%wanted_projected_gradient, optimizer%work_array, &
549 optimizer%i_work_array, optimizer%task, optimizer%print_every, &
550 optimizer%csave, optimizer%lsave, optimizer%isave, &
551 optimizer%dsave, optimizer%trust_radius, spgr=spgr)
552 ELSE
553 optimizer%status = 1
554 END IF
555 ELSE IF (optimizer%task(1:5) == 'NEW_X') THEN
556 IF (justentred) THEN
557 optimizer%status = 2
558 ! applies rotation matrices to coordinates and forces
559 IF (keep_space_group) THEN
560 CALL spgr_apply_rotations_coord(spgr, optimizer%x)
561 CALL spgr_apply_rotations_force(spgr, optimizer%gradient)
562 END IF
563 CALL setulb(SIZE(optimizer%x), optimizer%m, optimizer%x, &
564 optimizer%lower_bound, optimizer%upper_bound, &
565 optimizer%kind_of_bound, optimizer%f, optimizer%gradient, &
566 optimizer%wanted_relative_f_delta, &
567 optimizer%wanted_projected_gradient, optimizer%work_array, &
568 optimizer%i_work_array, optimizer%task, optimizer%print_every, &
569 optimizer%csave, optimizer%lsave, optimizer%isave, &
570 optimizer%dsave, optimizer%trust_radius, spgr=spgr)
571 IF (keep_space_group) THEN
572 CALL spgr_apply_rotations_coord(spgr, optimizer%x)
573 CALL spgr_apply_rotations_force(spgr, optimizer%gradient)
574 END IF
575 ELSE
576 ! applies rotation matrices to coordinates and forces
577 IF (keep_space_group) THEN
578 CALL spgr_apply_rotations_coord(spgr, optimizer%x)
579 CALL spgr_apply_rotations_force(spgr, optimizer%gradient)
580 END IF
581 optimizer%status = 3
582 END IF
583 ELSE IF (optimizer%task(1:4) == 'CONV') THEN
584 optimizer%status = 4
585 ELSE IF (optimizer%task(1:4) == 'STOP') THEN
586 optimizer%status = 5
587 cpwarn("task became stop in an unknown way")
588 ELSE IF (optimizer%task(1:5) == 'ERROR') THEN
589 optimizer%status = 5
590 ELSE
591 cpwarn("unknown task '"//optimizer%task//"'")
592 END IF
593 END IF ifmaster
594 CALL optimizer%para_env%bcast(optimizer%status, optimizer%master)
595 ! Dump info
596 IF (optimizer%status == 3) THEN
597 its = 0
598 IF (is_master) THEN
599 ! Iteration level is taken into account in the optimizer external loop
600 its = optimizer%isave(30)
601 END IF
602 END IF
603 !
604 SELECT CASE (optimizer%status)
605 CASE (1)
606 !op=1 evaluate f and g
607 CALL cp_eval_at(optimizer%obj_funct, x=optimizer%x, &
608 f=optimizer%f, &
609 gradient=optimizer%gradient, &
610 final_evaluation=.false., &
611 master=optimizer%master, para_env=optimizer%para_env)
612 ! do not use keywords?
613 IF (is_master) THEN
614 ! applies rotation matrices to coordinates and forces
615 IF (keep_space_group) THEN
616 CALL spgr_apply_rotations_coord(spgr, optimizer%x)
617 CALL spgr_apply_rotations_force(spgr, optimizer%gradient)
618 END IF
619 CALL setulb(SIZE(optimizer%x), optimizer%m, optimizer%x, &
620 optimizer%lower_bound, optimizer%upper_bound, &
621 optimizer%kind_of_bound, optimizer%f, optimizer%gradient, &
622 optimizer%wanted_relative_f_delta, &
623 optimizer%wanted_projected_gradient, optimizer%work_array, &
624 optimizer%i_work_array, optimizer%task, optimizer%print_every, &
625 optimizer%csave, optimizer%lsave, optimizer%isave, &
626 optimizer%dsave, optimizer%trust_radius, spgr=spgr)
627 IF (keep_space_group) THEN
628 CALL spgr_apply_rotations_coord(spgr, optimizer%x)
629 CALL spgr_apply_rotations_force(spgr, optimizer%gradient)
630 END IF
631 END IF
632 CALL optimizer%para_env%bcast(optimizer%x, optimizer%master)
633 CASE (2)
634 !op=2 begin new iter
635 CALL optimizer%para_env%bcast(optimizer%x, optimizer%master)
636 t_old = m_walltime()
637 CASE (3)
638 !op=3 ended iter
639 wildcard = "LBFGS"
640 dataunit = cp_print_key_unit_nr(logger, geo_section, &
641 "PRINT%PROGRAM_RUN_INFO", extension=".geoLog")
642 IF (is_master) its = optimizer%isave(30)
643 CALL optimizer%para_env%bcast(its, optimizer%master)
644
645 ! Some IO and Convergence check
646 t_now = m_walltime()
647 t_diff = t_now - t_old
648 t_old = t_now
649 CALL gopt_f_io(optimizer%obj_funct, force_env, force_env%root_section, &
650 its, optimizer%f, dataunit, optimizer%eold, optimizer%emin, wildcard, gopt_param, &
651 SIZE(optimizer%x), optimizer%x - xold, optimizer%gradient, conv, used_time=t_diff)
652 CALL optimizer%para_env%bcast(conv, optimizer%master)
653 CALL cp_print_key_finished_output(dataunit, logger, geo_section, &
654 "PRINT%PROGRAM_RUN_INFO")
655 optimizer%eold = optimizer%f
656 optimizer%emin = min(optimizer%emin, optimizer%eold)
657 xold = optimizer%x
658 IF (PRESENT(converged)) converged = conv
659 EXIT
660 CASE (4)
661 !op=4 (convergence - normal exit)
662 ! Specific L-BFGS convergence criteria.. overrides the convergence criteria on
663 ! stepsize and gradients
664 dataunit = cp_print_key_unit_nr(logger, geo_section, &
665 "PRINT%PROGRAM_RUN_INFO", extension=".geoLog")
666 IF (dataunit > 0) THEN
667 WRITE (dataunit, '(T2,A)') ""
668 WRITE (dataunit, '(T2,A)') "***********************************************"
669 WRITE (dataunit, '(T2,A)') "* Specific L-BFGS convergence criteria "
670 WRITE (dataunit, '(T2,A)') "* WANTED_PROJ_GRADIENT and WANTED_REL_F_ERROR "
671 WRITE (dataunit, '(T2,A)') "* satisfied .... run CONVERGED! "
672 WRITE (dataunit, '(T2,A)') "***********************************************"
673 WRITE (dataunit, '(T2,A)') ""
674 END IF
675 CALL cp_print_key_finished_output(dataunit, logger, geo_section, &
676 "PRINT%PROGRAM_RUN_INFO")
677 IF (PRESENT(converged)) converged = .true.
678 EXIT
679 CASE (5)
680 ! op=5 abnormal exit ()
681 CALL optimizer%para_env%bcast(optimizer%task, optimizer%master)
682 CASE (6)
683 ! deallocated
684 cpabort("step on a deallocated opt structure ")
685 CASE default
686 CALL cp_abort(__location__, &
687 "unknown status "//cp_to_string(optimizer%status))
688 optimizer%status = 5
689 EXIT
690 END SELECT
691 IF (optimizer%status == 1 .AND. justentred) THEN
692 optimizer%eold = optimizer%f
693 optimizer%emin = optimizer%eold
694 END IF
695 justentred = .false.
696 END DO
697
698 CALL optimizer%para_env%bcast(optimizer%x, optimizer%master)
699 CALL cp_opt_gopt_bcast_res(optimizer, &
700 n_iter=optimizer%n_iter, &
701 f=optimizer%f, last_f=optimizer%last_f, &
702 projected_gradient=optimizer%projected_gradient)
703
704 DEALLOCATE (xold)
705 IF (PRESENT(f)) f = optimizer%f
706 IF (PRESENT(last_f)) last_f = optimizer%last_f
707 IF (PRESENT(projected_gradient)) &
708 projected_gradient = optimizer%projected_gradient
709 IF (PRESENT(n_iter)) n_iter = optimizer%n_iter
710 CALL timestop(handle)
711
712 END SUBROUTINE cp_opt_gopt_step
713
714! **************************************************************************************************
715!> \brief returns the results (and broadcasts them)
716!> \param optimizer the optimizer object the info is taken from
717!> \param n_iter the number of iterations
718!> \param f the actual value of the objective function (f)
719!> \param last_f the last value of f
720!> \param projected_gradient the infinity norm of the projected gradient
721!> \par History
722!> none
723!> \author Fawzi Mohamed
724!> @version 2.2002
725!> \note
726!> private routine
727! **************************************************************************************************
728 SUBROUTINE cp_opt_gopt_bcast_res(optimizer, n_iter, f, last_f, &
729 projected_gradient)
730 TYPE(cp_lbfgs_opt_gopt_type), INTENT(IN) :: optimizer
731 INTEGER, INTENT(out), OPTIONAL :: n_iter
732 REAL(kind=dp), INTENT(inout), OPTIONAL :: f, last_f, projected_gradient
733
734 REAL(kind=dp), DIMENSION(4) :: results
735
736 IF (optimizer%master == optimizer%para_env%mepos) THEN
737 results = (/real(optimizer%isave(30), kind=dp), &
738 optimizer%f, optimizer%dsave(2), optimizer%dsave(13)/)
739 END IF
740 CALL optimizer%para_env%bcast(results, optimizer%master)
741 IF (PRESENT(n_iter)) n_iter = nint(results(1))
742 IF (PRESENT(f)) f = results(2)
743 IF (PRESENT(last_f)) last_f = results(3)
744 IF (PRESENT(projected_gradient)) &
745 projected_gradient = results(4)
746
747 END SUBROUTINE cp_opt_gopt_bcast_res
748
749! **************************************************************************************************
750!> \brief goes to the next optimal point (after an optimizer iteration)
751!> returns true if converged
752!> \param optimizer the optimizer that goes to the next point
753!> \param n_iter ...
754!> \param f ...
755!> \param last_f ...
756!> \param projected_gradient ...
757!> \param converged ...
758!> \param geo_section ...
759!> \param force_env ...
760!> \param gopt_param ...
761!> \param spgr ...
762!> \return ...
763!> \par History
764!> 01.2020 modified [pcazade]
765!> \author Fawzi Mohamed
766!> @version 2.2002
767!> \note
768!> if you deactivate convergence control it returns never false
769! **************************************************************************************************
770 FUNCTION cp_opt_gopt_next(optimizer, n_iter, f, last_f, &
771 projected_gradient, converged, geo_section, force_env, &
772 gopt_param, spgr) RESULT(res)
773 TYPE(cp_lbfgs_opt_gopt_type), INTENT(INOUT) :: optimizer
774 INTEGER, INTENT(out), OPTIONAL :: n_iter
775 REAL(kind=dp), INTENT(out), OPTIONAL :: f, last_f, projected_gradient
776 LOGICAL, INTENT(out) :: converged
777 TYPE(section_vals_type), POINTER :: geo_section
778 TYPE(force_env_type), POINTER :: force_env
779 TYPE(gopt_param_type), POINTER :: gopt_param
780 TYPE(spgr_type), OPTIONAL, POINTER :: spgr
781 LOGICAL :: res
782
783 ! passes spgr structure if present
784 CALL cp_opt_gopt_step(optimizer, n_iter=n_iter, f=f, &
785 last_f=last_f, projected_gradient=projected_gradient, &
786 converged=converged, geo_section=geo_section, &
787 force_env=force_env, gopt_param=gopt_param, spgr=spgr)
788 res = (optimizer%status < 40) .AND. .NOT. converged
789
790 END FUNCTION cp_opt_gopt_next
791
792! **************************************************************************************************
793!> \brief stops the optimization
794!> \param optimizer ...
795!> \par History
796!> none
797!> \author Fawzi Mohamed
798!> @version 2.2002
799! **************************************************************************************************
800 SUBROUTINE cp_opt_gopt_stop(optimizer)
801 TYPE(cp_lbfgs_opt_gopt_type), INTENT(INOUT) :: optimizer
802
803 optimizer%task = 'STOPPED on user request'
804 optimizer%status = 4 ! normal exit
805 IF (optimizer%master == optimizer%para_env%mepos) THEN
806 CALL setulb(SIZE(optimizer%x), optimizer%m, optimizer%x, &
807 optimizer%lower_bound, optimizer%upper_bound, &
808 optimizer%kind_of_bound, optimizer%f, optimizer%gradient, &
809 optimizer%wanted_relative_f_delta, &
810 optimizer%wanted_projected_gradient, optimizer%work_array, &
811 optimizer%i_work_array, optimizer%task, optimizer%print_every, &
812 optimizer%csave, optimizer%lsave, optimizer%isave, &
813 optimizer%dsave, optimizer%trust_radius)
814 END IF
815
816 END SUBROUTINE cp_opt_gopt_stop
817
818END MODULE cp_lbfgs_optimizer_gopt
cp_eval_at
subroutine cp_eval_at(gopt_env, x, f, gradient, master, final_evaluation, para_env)
evaluete the potential energy and its gradients using an array with same dimension as the particle_se...
Definition gopt_f77_methods.F:25
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
cp_lbfgs_optimizer_gopt
routines that optimize a functional using the limited memory bfgs quasi-newton method....
Definition cp_lbfgs_optimizer_gopt.F:22
cp_lbfgs_optimizer_gopt::cp_opt_gopt_create
subroutine, public cp_opt_gopt_create(optimizer, para_env, obj_funct, x0, m, print_every, wanted_relative_f_delta, wanted_projected_gradient, lower_bound, upper_bound, kind_of_bound, master, max_f_per_iter, trust_radius)
initializes the optimizer
Definition cp_lbfgs_optimizer_gopt.F:205
cp_lbfgs_optimizer_gopt::cp_opt_gopt_next
logical function, public cp_opt_gopt_next(optimizer, n_iter, f, last_f, projected_gradient, converged, geo_section, force_env, gopt_param, spgr)
goes to the next optimal point (after an optimizer iteration) returns true if converged
Definition cp_lbfgs_optimizer_gopt.F:773
cp_lbfgs_optimizer_gopt::cp_opt_gopt_stop
subroutine, public cp_opt_gopt_stop(optimizer)
stops the optimization
Definition cp_lbfgs_optimizer_gopt.F:801
cp_lbfgs_optimizer_gopt::cp_opt_gopt_release
subroutine, public cp_opt_gopt_release(optimizer)
releases the optimizer (see doc/ReferenceCounting.html)
Definition cp_lbfgs_optimizer_gopt.F:304
cp_lbfgs
LBFGS-B routine (version 3.0, April 25, 2011)
Definition cp_lbfgs.F:19
cp_lbfgs::setulb
subroutine, public setulb(n, m, x, lower_bound, upper_bound, nbd, f, g, factr, pgtol, wa, iwa, task, iprint, csave, lsave, isave, dsave, trust_radius, spgr)
This subroutine partitions the working arrays wa and iwa, and then uses the limited memory BFGS metho...
Definition cp_lbfgs.F:185
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1063
cp_subsys_types
types that represent a subsys, i.e. a part of the system
Definition cp_subsys_types.F:16
force_env_types
Interface for the force calculations.
Definition force_env_types.F:18
force_env_types::force_env_get
recursive subroutine, public force_env_get(force_env, in_use, fist_env, qs_env, meta_env, fp_env, subsys, para_env, potential_energy, additional_potential, kinetic_energy, harmonic_shell, kinetic_shell, cell, sub_force_env, qmmm_env, qmmmx_env, eip_env, pwdft_env, globenv, input, force_env_section, method_name_id, root_section, mixed_env, nnp_env, embed_env, ipi_env)
returns various attributes about the force environment
Definition force_env_types.F:342
gopt_f_methods
contains a functional that calculates the energy and its derivatives for the geometry optimizer
Definition gopt_f_methods.F:14
gopt_f_methods::gopt_f_io
subroutine, public gopt_f_io(gopt_env, force_env, root_section, its, opt_energy, output_unit, eold, emin, wildcard, gopt_param, ndf, dx, xi, conv, pred, rat, step, rad, used_time)
Handles the Output during an optimization run.
Definition gopt_f_methods.F:321
gopt_f_types
contains a functional that calculates the energy and its derivatives for the geometry optimizer
Definition gopt_f_types.F:15
gopt_f_types::gopt_f_retain
subroutine, public gopt_f_retain(gopt_env)
...
Definition gopt_f_types.F:186
gopt_f_types::gopt_f_release
recursive subroutine, public gopt_f_release(gopt_env)
...
Definition gopt_f_types.F:200
gopt_param_types
contains typo and related routines to handle parameters controlling the GEO_OPT module
Definition gopt_param_types.F:14
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
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_walltime
real(kind=dp) function, public m_walltime()
returns time from a real-time clock, protected against rolling early/easily
Definition machine.F:147
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
space_groups_types
Space Group Symmetry Type Module (version 1.0, Ferbruary 12, 2021)
Definition space_groups_types.F:14
space_groups
Space Group Symmetry Module (version 1.0, January 16, 2020)
Definition space_groups.F:14
space_groups::spgr_apply_rotations_coord
subroutine, public spgr_apply_rotations_coord(spgr, coord)
routine applies the rotation matrices to the coordinates.
Definition space_groups.F:618
space_groups::spgr_apply_rotations_force
subroutine, public spgr_apply_rotations_force(spgr, force)
routine applies the rotation matrices to the forces.
Definition space_groups.F:679
cp_lbfgs_optimizer_gopt::cp_lbfgs_opt_gopt_type
info for the optimizer (see the description of this module)
Definition cp_lbfgs_optimizer_gopt.F:163
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
cp_subsys_types::cp_subsys_type
represents a system: atoms, molecules, their pos,vel,...
Definition cp_subsys_types.F:89
force_env_types::force_env_type
wrapper to abstract the force evaluation of the various methods
Definition force_env_types.F:145
gopt_f_types::gopt_f_type
calculates the potential energy of a system, and its derivatives
Definition gopt_f_types.F:60
gopt_param_types::gopt_param_type
Definition gopt_param_types.F:56
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
space_groups_types::spgr_type
Definition space_groups_types.F:27