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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 2000-2026 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%i_work_array = 0
263 optimizer%isave = 0
264 optimizer%lower_bound = 0.0_dp
265 optimizer%upper_bound = 0.0_dp
266 optimizer%gradient = 0.0_dp
267 optimizer%dsave = 0.0_dp
268 optimizer%work_array = 0.0_dp
269 IF (PRESENT(wanted_relative_f_delta)) &
270 optimizer%wanted_relative_f_delta = wanted_relative_f_delta
271 IF (PRESENT(wanted_projected_gradient)) &
272 optimizer%wanted_projected_gradient = wanted_projected_gradient
273 optimizer%kind_of_bound = 0
274 IF (PRESENT(kind_of_bound)) optimizer%kind_of_bound = kind_of_bound
275 IF (PRESENT(lower_bound)) optimizer%lower_bound = lower_bound
276 IF (PRESENT(upper_bound)) optimizer%upper_bound = upper_bound
277 IF (PRESENT(trust_radius)) optimizer%trust_radius = trust_radius
278
279 CALL setulb(SIZE(optimizer%x), optimizer%m, optimizer%x, &
280 optimizer%lower_bound, optimizer%upper_bound, &
281 optimizer%kind_of_bound, optimizer%f, optimizer%gradient, &
282 optimizer%wanted_relative_f_delta, &
283 optimizer%wanted_projected_gradient, optimizer%work_array, &
284 optimizer%i_work_array, optimizer%task, optimizer%print_every, &
285 optimizer%csave, optimizer%lsave, optimizer%isave, &
286 optimizer%dsave, optimizer%trust_radius)
287 ELSE
288 NULLIFY ( &
289 optimizer%kind_of_bound, optimizer%i_work_array, optimizer%isave, &
290 optimizer%lower_bound, optimizer%upper_bound, optimizer%gradient, &
291 optimizer%dsave, optimizer%work_array)
292 ALLOCATE (optimizer%x(n))
293 optimizer%x(:) = 0.0_dp
294 ALLOCATE (optimizer%gradient(n))
295 optimizer%gradient(:) = 0.0_dp
296 END IF
297 CALL optimizer%para_env%bcast(optimizer%x, optimizer%master)
298 optimizer%status = 0
299
300 CALL timestop(handle)
301
302 END SUBROUTINE cp_opt_gopt_create
303
304! **************************************************************************************************
305!> \brief releases the optimizer (see doc/ReferenceCounting.html)
306!> \param optimizer the object that should be released
307!> \par History
308!> 02.2002 created [fawzi]
309!> 09.2003 dealloc_ref->release [fawzi]
310!> \author Fawzi Mohamed
311! **************************************************************************************************
312 SUBROUTINE cp_opt_gopt_release(optimizer)
313 TYPE(cp_lbfgs_opt_gopt_type), INTENT(INOUT) :: optimizer
314
315 CHARACTER(len=*), PARAMETER :: routinen = 'cp_opt_gopt_release'
316
317 INTEGER :: handle
318
319 CALL timeset(routinen, handle)
320
321 IF (ASSOCIATED(optimizer%kind_of_bound)) THEN
322 DEALLOCATE (optimizer%kind_of_bound)
323 END IF
324 IF (ASSOCIATED(optimizer%i_work_array)) THEN
325 DEALLOCATE (optimizer%i_work_array)
326 END IF
327 IF (ASSOCIATED(optimizer%isave)) THEN
328 DEALLOCATE (optimizer%isave)
329 END IF
330 IF (ASSOCIATED(optimizer%x)) THEN
331 DEALLOCATE (optimizer%x)
332 END IF
333 IF (ASSOCIATED(optimizer%lower_bound)) THEN
334 DEALLOCATE (optimizer%lower_bound)
335 END IF
336 IF (ASSOCIATED(optimizer%upper_bound)) THEN
337 DEALLOCATE (optimizer%upper_bound)
338 END IF
339 IF (ASSOCIATED(optimizer%gradient)) THEN
340 DEALLOCATE (optimizer%gradient)
341 END IF
342 IF (ASSOCIATED(optimizer%dsave)) THEN
343 DEALLOCATE (optimizer%dsave)
344 END IF
345 IF (ASSOCIATED(optimizer%work_array)) THEN
346 DEALLOCATE (optimizer%work_array)
347 END IF
348 CALL mp_para_env_release(optimizer%para_env)
349 CALL gopt_f_release(optimizer%obj_funct)
350
351 CALL timestop(handle)
352 END SUBROUTINE cp_opt_gopt_release
353
354! **************************************************************************************************
355!> \brief takes different valuse from the optimizer
356!> \param optimizer ...
357!> \param para_env ...
358!> \param obj_funct ...
359!> \param m ...
360!> \param print_every ...
361!> \param wanted_relative_f_delta ...
362!> \param wanted_projected_gradient ...
363!> \param x ...
364!> \param lower_bound ...
365!> \param upper_bound ...
366!> \param kind_of_bound ...
367!> \param master ...
368!> \param actual_projected_gradient ...
369!> \param n_var ...
370!> \param n_iter ...
371!> \param status ...
372!> \param max_f_per_iter ...
373!> \param at_end ...
374!> \param is_master ...
375!> \param last_f ...
376!> \param f ...
377!> \par History
378!> none
379!> \author Fawzi Mohamed
380!> @version 2.2002
381! **************************************************************************************************
382 SUBROUTINE cp_opt_gopt_get(optimizer, para_env, &
383 obj_funct, m, print_every, &
384 wanted_relative_f_delta, wanted_projected_gradient, &
385 x, lower_bound, upper_bound, kind_of_bound, master, &
386 actual_projected_gradient, &
387 n_var, n_iter, status, max_f_per_iter, at_end, &
388 is_master, last_f, f)
389 TYPE(cp_lbfgs_opt_gopt_type), INTENT(IN) :: optimizer
390 TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env
391 TYPE(gopt_f_type), OPTIONAL, POINTER :: obj_funct
392 INTEGER, INTENT(out), OPTIONAL :: m, print_every
393 REAL(kind=dp), INTENT(out), OPTIONAL :: wanted_relative_f_delta, &
394 wanted_projected_gradient
395 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: x, lower_bound, upper_bound
396 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: kind_of_bound
397 INTEGER, INTENT(out), OPTIONAL :: master
398 REAL(kind=dp), INTENT(out), OPTIONAL :: actual_projected_gradient
399 INTEGER, INTENT(out), OPTIONAL :: n_var, n_iter, status, max_f_per_iter
400 LOGICAL, INTENT(out), OPTIONAL :: at_end, is_master
401 REAL(kind=dp), INTENT(out), OPTIONAL :: last_f, f
402
403 IF (PRESENT(is_master)) is_master = optimizer%master == optimizer%para_env%mepos
404 IF (PRESENT(master)) master = optimizer%master
405 IF (PRESENT(status)) status = optimizer%status
406 IF (PRESENT(para_env)) para_env => optimizer%para_env
407 IF (PRESENT(obj_funct)) obj_funct = optimizer%obj_funct
408 IF (PRESENT(m)) m = optimizer%m
409 IF (PRESENT(max_f_per_iter)) max_f_per_iter = optimizer%max_f_per_iter
410 IF (PRESENT(wanted_projected_gradient)) &
411 wanted_projected_gradient = optimizer%wanted_projected_gradient
412 IF (PRESENT(wanted_relative_f_delta)) &
413 wanted_relative_f_delta = optimizer%wanted_relative_f_delta
414 IF (PRESENT(print_every)) print_every = optimizer%print_every
415 IF (PRESENT(x)) x => optimizer%x
416 IF (PRESENT(n_var)) n_var = SIZE(x)
417 IF (PRESENT(lower_bound)) lower_bound => optimizer%lower_bound
418 IF (PRESENT(upper_bound)) upper_bound => optimizer%upper_bound
419 IF (PRESENT(kind_of_bound)) kind_of_bound => optimizer%kind_of_bound
420 IF (PRESENT(n_iter)) n_iter = optimizer%n_iter
421 IF (PRESENT(last_f)) last_f = optimizer%last_f
422 IF (PRESENT(f)) f = optimizer%f
423 IF (PRESENT(at_end)) at_end = optimizer%status > 3
424 IF (PRESENT(actual_projected_gradient)) &
425 actual_projected_gradient = optimizer%projected_gradient
426 IF (optimizer%master == optimizer%para_env%mepos) THEN
427 IF (optimizer%isave(30) > 1 .AND. (optimizer%task(1:5) == "NEW_X" .OR. &
428 optimizer%task(1:4) == "STOP" .AND. optimizer%task(7:9) == "CPU")) THEN
429 ! nr iterations >1 .and. dsave contains the wanted data
430 IF (PRESENT(last_f)) last_f = optimizer%dsave(2)
431 IF (PRESENT(actual_projected_gradient)) &
432 actual_projected_gradient = optimizer%dsave(13)
433 ELSE
434 cpassert(.NOT. PRESENT(last_f))
435 cpassert(.NOT. PRESENT(actual_projected_gradient))
436 END IF
437 ELSE IF (PRESENT(lower_bound) .OR. PRESENT(upper_bound) .OR. PRESENT(kind_of_bound)) THEN
438 cpwarn("asked undefined types")
439 END IF
440
441 END SUBROUTINE cp_opt_gopt_get
442
443! **************************************************************************************************
444!> \brief does one optimization step
445!> \param optimizer ...
446!> \param n_iter ...
447!> \param f ...
448!> \param last_f ...
449!> \param projected_gradient ...
450!> \param converged ...
451!> \param geo_section ...
452!> \param force_env ...
453!> \param gopt_param ...
454!> \param spgr ...
455!> \par History
456!> 01.2020 modified [pcazade]
457!> \author Fawzi Mohamed
458!> @version 2.2002
459!> \note
460!> use directly mainlb in place of setulb ??
461! **************************************************************************************************
462 SUBROUTINE cp_opt_gopt_step(optimizer, n_iter, f, last_f, &
463 projected_gradient, converged, geo_section, force_env, &
464 gopt_param, spgr)
465 TYPE(cp_lbfgs_opt_gopt_type), INTENT(INOUT) :: optimizer
466 INTEGER, INTENT(out), OPTIONAL :: n_iter
467 REAL(kind=dp), INTENT(out), OPTIONAL :: f, last_f, projected_gradient
468 LOGICAL, INTENT(out), OPTIONAL :: converged
469 TYPE(section_vals_type), POINTER :: geo_section
470 TYPE(force_env_type), POINTER :: force_env
471 TYPE(gopt_param_type), POINTER :: gopt_param
472 TYPE(spgr_type), OPTIONAL, POINTER :: spgr
473
474 CHARACTER(len=*), PARAMETER :: routinen = 'cp_opt_gopt_step'
475
476 CHARACTER(LEN=5) :: wildcard
477 INTEGER :: dataunit, handle, its
478 LOGICAL :: conv, is_master, justentred, &
479 keep_space_group
480 REAL(kind=dp) :: t_diff, t_now, t_old
481 REAL(kind=dp), DIMENSION(:), POINTER :: xold
482 TYPE(cp_logger_type), POINTER :: logger
483 TYPE(cp_subsys_type), POINTER :: subsys
484
485 NULLIFY (logger, xold)
486 logger => cp_get_default_logger()
487 CALL timeset(routinen, handle)
488 justentred = .true.
489 is_master = optimizer%master == optimizer%para_env%mepos
490 IF (PRESENT(converged)) converged = optimizer%status == 4
491 ALLOCATE (xold(SIZE(optimizer%x)))
492
493 ! collecting subsys
494 CALL force_env_get(force_env, subsys=subsys)
495
496 keep_space_group = .false.
497 IF (PRESENT(spgr)) THEN
498 IF (ASSOCIATED(spgr)) keep_space_group = spgr%keep_space_group
499 END IF
500
501 ! applies rotation matrices to coordinates
502 IF (keep_space_group) THEN
503 CALL spgr_apply_rotations_coord(spgr, optimizer%x)
504 END IF
505
506 xold = optimizer%x
507 t_old = m_walltime()
508
509 IF (optimizer%status >= 4) THEN
510 cpwarn("status>=4, trying to restart")
511 optimizer%status = 0
512 dataunit = cp_print_key_unit_nr(logger, geo_section, &
513 "PRINT%PROGRAM_RUN_INFO", extension=".geoLog")
514 IF (is_master) THEN
515 optimizer%task = 'START'
516 CALL setulb(SIZE(optimizer%x), optimizer%m, optimizer%x, &
517 optimizer%lower_bound, optimizer%upper_bound, &
518 optimizer%kind_of_bound, optimizer%f, optimizer%gradient, &
519 optimizer%wanted_relative_f_delta, &
520 optimizer%wanted_projected_gradient, optimizer%work_array, &
521 optimizer%i_work_array, optimizer%task, optimizer%print_every, &
522 optimizer%csave, optimizer%lsave, optimizer%isave, &
523 optimizer%dsave, optimizer%trust_radius, spgr=spgr, iwunit=dataunit)
524 END IF
525 CALL cp_print_key_finished_output(dataunit, logger, geo_section, &
526 "PRINT%PROGRAM_RUN_INFO")
527 END IF
528
529 DO
530 dataunit = cp_print_key_unit_nr(logger, geo_section, &
531 "PRINT%PROGRAM_RUN_INFO", extension=".geoLog")
532 ifmaster: IF (is_master) THEN
533 IF (optimizer%task(1:7) == 'RESTART') THEN
534 ! restart the optimizer
535 optimizer%status = 0
536 optimizer%task = 'START'
537 ! applies rotation matrices to coordinates and forces
538 IF (keep_space_group) THEN
539 CALL spgr_apply_rotations_coord(spgr, optimizer%x)
540 CALL spgr_apply_rotations_force(spgr, optimizer%gradient)
541 END IF
542 CALL setulb(SIZE(optimizer%x), optimizer%m, optimizer%x, &
543 optimizer%lower_bound, optimizer%upper_bound, &
544 optimizer%kind_of_bound, optimizer%f, optimizer%gradient, &
545 optimizer%wanted_relative_f_delta, &
546 optimizer%wanted_projected_gradient, optimizer%work_array, &
547 optimizer%i_work_array, optimizer%task, optimizer%print_every, &
548 optimizer%csave, optimizer%lsave, optimizer%isave, &
549 optimizer%dsave, optimizer%trust_radius, spgr=spgr, iwunit=dataunit)
550 IF (keep_space_group) THEN
551 CALL spgr_apply_rotations_coord(spgr, optimizer%x)
552 CALL spgr_apply_rotations_force(spgr, optimizer%gradient)
553 END IF
554 END IF
555 IF (optimizer%task(1:2) == 'FG') THEN
556 IF (optimizer%isave(36) > optimizer%max_f_per_iter) THEN
557 optimizer%task = 'STOP: CPU, hit max f eval in iter'
558 optimizer%status = 5 ! anormal exit
559 CALL setulb(SIZE(optimizer%x), optimizer%m, optimizer%x, &
560 optimizer%lower_bound, optimizer%upper_bound, &
561 optimizer%kind_of_bound, optimizer%f, optimizer%gradient, &
562 optimizer%wanted_relative_f_delta, &
563 optimizer%wanted_projected_gradient, optimizer%work_array, &
564 optimizer%i_work_array, optimizer%task, optimizer%print_every, &
565 optimizer%csave, optimizer%lsave, optimizer%isave, &
566 optimizer%dsave, optimizer%trust_radius, spgr=spgr, iwunit=dataunit)
567 ELSE
568 optimizer%status = 1
569 END IF
570 ELSE IF (optimizer%task(1:5) == 'NEW_X') THEN
571 IF (justentred) THEN
572 optimizer%status = 2
573 ! applies rotation matrices to coordinates and forces
574 IF (keep_space_group) THEN
575 CALL spgr_apply_rotations_coord(spgr, optimizer%x)
576 CALL spgr_apply_rotations_force(spgr, optimizer%gradient)
577 END IF
578 CALL setulb(SIZE(optimizer%x), optimizer%m, optimizer%x, &
579 optimizer%lower_bound, optimizer%upper_bound, &
580 optimizer%kind_of_bound, optimizer%f, optimizer%gradient, &
581 optimizer%wanted_relative_f_delta, &
582 optimizer%wanted_projected_gradient, optimizer%work_array, &
583 optimizer%i_work_array, optimizer%task, optimizer%print_every, &
584 optimizer%csave, optimizer%lsave, optimizer%isave, &
585 optimizer%dsave, optimizer%trust_radius, spgr=spgr, iwunit=dataunit)
586 IF (keep_space_group) THEN
587 CALL spgr_apply_rotations_coord(spgr, optimizer%x)
588 CALL spgr_apply_rotations_force(spgr, optimizer%gradient)
589 END IF
590 ELSE
591 ! applies rotation matrices to coordinates and forces
592 IF (keep_space_group) THEN
593 CALL spgr_apply_rotations_coord(spgr, optimizer%x)
594 CALL spgr_apply_rotations_force(spgr, optimizer%gradient)
595 END IF
596 optimizer%status = 3
597 END IF
598 ELSE IF (optimizer%task(1:4) == 'CONV') THEN
599 optimizer%status = 4
600 ELSE IF (optimizer%task(1:4) == 'STOP') THEN
601 optimizer%status = 5
602 cpwarn("task became stop in an unknown way")
603 ELSE IF (optimizer%task(1:5) == 'ERROR') THEN
604 optimizer%status = 5
605 ELSE
606 cpwarn("unknown task '"//optimizer%task//"'")
607 END IF
608 END IF ifmaster
609 CALL cp_print_key_finished_output(dataunit, logger, geo_section, &
610 "PRINT%PROGRAM_RUN_INFO")
611 CALL optimizer%para_env%bcast(optimizer%status, optimizer%master)
612 ! Dump info
613 IF (optimizer%status == 3) THEN
614 its = 0
615 IF (is_master) THEN
616 ! Iteration level is taken into account in the optimizer external loop
617 its = optimizer%isave(30)
618 END IF
619 END IF
620 !
621 SELECT CASE (optimizer%status)
622 CASE (1)
623 !op=1 evaluate f and g
624 CALL cp_eval_at(optimizer%obj_funct, x=optimizer%x, &
625 f=optimizer%f, &
626 gradient=optimizer%gradient, &
627 final_evaluation=.false., &
628 master=optimizer%master, para_env=optimizer%para_env)
629 ! do not use keywords?
630 dataunit = cp_print_key_unit_nr(logger, geo_section, &
631 "PRINT%PROGRAM_RUN_INFO", extension=".geoLog")
632 IF (is_master) THEN
633 ! applies rotation matrices to coordinates and forces
634 IF (keep_space_group) THEN
635 CALL spgr_apply_rotations_coord(spgr, optimizer%x)
636 CALL spgr_apply_rotations_force(spgr, optimizer%gradient)
637 END IF
638 CALL setulb(SIZE(optimizer%x), optimizer%m, optimizer%x, &
639 optimizer%lower_bound, optimizer%upper_bound, &
640 optimizer%kind_of_bound, optimizer%f, optimizer%gradient, &
641 optimizer%wanted_relative_f_delta, &
642 optimizer%wanted_projected_gradient, optimizer%work_array, &
643 optimizer%i_work_array, optimizer%task, optimizer%print_every, &
644 optimizer%csave, optimizer%lsave, optimizer%isave, &
645 optimizer%dsave, optimizer%trust_radius, spgr=spgr, iwunit=dataunit)
646 IF (keep_space_group) THEN
647 CALL spgr_apply_rotations_coord(spgr, optimizer%x)
648 CALL spgr_apply_rotations_force(spgr, optimizer%gradient)
649 END IF
650 END IF
651 CALL cp_print_key_finished_output(dataunit, logger, geo_section, &
652 "PRINT%PROGRAM_RUN_INFO")
653 CALL optimizer%para_env%bcast(optimizer%x, optimizer%master)
654 CASE (2)
655 !op=2 begin new iter
656 CALL optimizer%para_env%bcast(optimizer%x, optimizer%master)
657 t_old = m_walltime()
658 CASE (3)
659 !op=3 ended iter
660 wildcard = "LBFGS"
661 dataunit = cp_print_key_unit_nr(logger, geo_section, &
662 "PRINT%PROGRAM_RUN_INFO", extension=".geoLog")
663 IF (is_master) its = optimizer%isave(30)
664 CALL optimizer%para_env%bcast(its, optimizer%master)
665
666 ! Some IO and Convergence check
667 t_now = m_walltime()
668 t_diff = t_now - t_old
669 t_old = t_now
670 CALL gopt_f_io(optimizer%obj_funct, force_env, force_env%root_section, &
671 its, optimizer%f, dataunit, optimizer%eold, optimizer%emin, wildcard, gopt_param, &
672 SIZE(optimizer%x), optimizer%x - xold, optimizer%gradient, conv, used_time=t_diff)
673 CALL optimizer%para_env%bcast(conv, optimizer%master)
674 CALL cp_print_key_finished_output(dataunit, logger, geo_section, &
675 "PRINT%PROGRAM_RUN_INFO")
676 optimizer%eold = optimizer%f
677 optimizer%emin = min(optimizer%emin, optimizer%eold)
678 xold = optimizer%x
679 IF (PRESENT(converged)) converged = conv
680 EXIT
681 CASE (4)
682 !op=4 (convergence - normal exit)
683 ! Specific L-BFGS convergence criteria.. overrides the convergence criteria on
684 ! stepsize and gradients
685 dataunit = cp_print_key_unit_nr(logger, geo_section, &
686 "PRINT%PROGRAM_RUN_INFO", extension=".geoLog")
687 IF (dataunit > 0) THEN
688 WRITE (dataunit, '(T2,A)') ""
689 WRITE (dataunit, '(T2,A)') "************************************************"
690 WRITE (dataunit, '(T2,A)') "* Specific L-BFGS convergence criteria *"
691 WRITE (dataunit, '(T2,A)') "* WANTED_PROJ_GRADIENT and WANTED_REL_F_ERROR *"
692 WRITE (dataunit, '(T2,A)') "* satisfied .... run CONVERGED! *"
693 WRITE (dataunit, '(T2,A)') "* * * * *"
694 WRITE (dataunit, '(T2,A)') "* General convergence criteria on stepsize and *"
695 WRITE (dataunit, '(T2,A)') "* gradients may or may not have been satisfied *"
696 WRITE (dataunit, '(T2,A)') "* yet; if unsatisfactory, try tightening the *"
697 WRITE (dataunit, '(T2,A)') "* L-BFGS convergence criteria and restart run. *"
698 WRITE (dataunit, '(T2,A)') "************************************************"
699 WRITE (dataunit, '(T2,A)') ""
700 END IF
701 CALL cp_print_key_finished_output(dataunit, logger, geo_section, &
702 "PRINT%PROGRAM_RUN_INFO")
703 IF (PRESENT(converged)) converged = .true.
704 EXIT
705 CASE (5)
706 ! op=5 abnormal exit ()
707 CALL optimizer%para_env%bcast(optimizer%task, optimizer%master)
708 CASE (6)
709 ! deallocated
710 cpabort("step on a deallocated opt structure ")
711 CASE default
712 CALL cp_abort(__location__, &
713 "unknown status "//cp_to_string(optimizer%status))
714 optimizer%status = 5
715 EXIT
716 END SELECT
717 IF (optimizer%status == 1 .AND. justentred) THEN
718 optimizer%eold = optimizer%f
719 optimizer%emin = optimizer%eold
720 END IF
721 justentred = .false.
722 END DO
723
724 CALL optimizer%para_env%bcast(optimizer%x, optimizer%master)
725 CALL cp_opt_gopt_bcast_res(optimizer, &
726 n_iter=optimizer%n_iter, &
727 f=optimizer%f, last_f=optimizer%last_f, &
728 projected_gradient=optimizer%projected_gradient)
729
730 DEALLOCATE (xold)
731 IF (PRESENT(f)) f = optimizer%f
732 IF (PRESENT(last_f)) last_f = optimizer%last_f
733 IF (PRESENT(projected_gradient)) &
734 projected_gradient = optimizer%projected_gradient
735 IF (PRESENT(n_iter)) n_iter = optimizer%n_iter
736 CALL timestop(handle)
737
738 END SUBROUTINE cp_opt_gopt_step
739
740! **************************************************************************************************
741!> \brief returns the results (and broadcasts them)
742!> \param optimizer the optimizer object the info is taken from
743!> \param n_iter the number of iterations
744!> \param f the actual value of the objective function (f)
745!> \param last_f the last value of f
746!> \param projected_gradient the infinity norm of the projected gradient
747!> \par History
748!> none
749!> \author Fawzi Mohamed
750!> @version 2.2002
751!> \note
752!> private routine
753! **************************************************************************************************
754 SUBROUTINE cp_opt_gopt_bcast_res(optimizer, n_iter, f, last_f, &
755 projected_gradient)
756 TYPE(cp_lbfgs_opt_gopt_type), INTENT(IN) :: optimizer
757 INTEGER, INTENT(out), OPTIONAL :: n_iter
758 REAL(kind=dp), INTENT(inout), OPTIONAL :: f, last_f, projected_gradient
759
760 REAL(kind=dp), DIMENSION(4) :: results
761
762 IF (optimizer%master == optimizer%para_env%mepos) THEN
763 results = [real(optimizer%isave(30), kind=dp), &
764 optimizer%f, optimizer%dsave(2), optimizer%dsave(13)]
765 END IF
766 CALL optimizer%para_env%bcast(results, optimizer%master)
767 IF (PRESENT(n_iter)) n_iter = nint(results(1))
768 IF (PRESENT(f)) f = results(2)
769 IF (PRESENT(last_f)) last_f = results(3)
770 IF (PRESENT(projected_gradient)) &
771 projected_gradient = results(4)
772
773 END SUBROUTINE cp_opt_gopt_bcast_res
774
775! **************************************************************************************************
776!> \brief goes to the next optimal point (after an optimizer iteration)
777!> returns true if converged
778!> \param optimizer the optimizer that goes to the next point
779!> \param n_iter ...
780!> \param f ...
781!> \param last_f ...
782!> \param projected_gradient ...
783!> \param converged ...
784!> \param geo_section ...
785!> \param force_env ...
786!> \param gopt_param ...
787!> \param spgr ...
788!> \return ...
789!> \par History
790!> 01.2020 modified [pcazade]
791!> \author Fawzi Mohamed
792!> @version 2.2002
793!> \note
794!> if you deactivate convergence control it returns never false
795! **************************************************************************************************
796 FUNCTION cp_opt_gopt_next(optimizer, n_iter, f, last_f, &
797 projected_gradient, converged, geo_section, force_env, &
798 gopt_param, spgr) RESULT(res)
799 TYPE(cp_lbfgs_opt_gopt_type), INTENT(INOUT) :: optimizer
800 INTEGER, INTENT(out), OPTIONAL :: n_iter
801 REAL(kind=dp), INTENT(out), OPTIONAL :: f, last_f, projected_gradient
802 LOGICAL, INTENT(out) :: converged
803 TYPE(section_vals_type), POINTER :: geo_section
804 TYPE(force_env_type), POINTER :: force_env
805 TYPE(gopt_param_type), POINTER :: gopt_param
806 TYPE(spgr_type), OPTIONAL, POINTER :: spgr
807 LOGICAL :: res
808
809 ! passes spgr structure if present
810 CALL cp_opt_gopt_step(optimizer, n_iter=n_iter, f=f, &
811 last_f=last_f, projected_gradient=projected_gradient, &
812 converged=converged, geo_section=geo_section, &
813 force_env=force_env, gopt_param=gopt_param, spgr=spgr)
814 res = (optimizer%status < 40) .AND. .NOT. converged
815
816 END FUNCTION cp_opt_gopt_next
817
818! **************************************************************************************************
819!> \brief stops the optimization
820!> \param optimizer ...
821!> \par History
822!> none
823!> \author Fawzi Mohamed
824!> @version 2.2002
825! **************************************************************************************************
826 SUBROUTINE cp_opt_gopt_stop(optimizer)
827 TYPE(cp_lbfgs_opt_gopt_type), INTENT(INOUT) :: optimizer
828
829 optimizer%task = 'STOPPED on user request'
830 optimizer%status = 4 ! normal exit
831 IF (optimizer%master == optimizer%para_env%mepos) THEN
832 CALL setulb(SIZE(optimizer%x), optimizer%m, optimizer%x, &
833 optimizer%lower_bound, optimizer%upper_bound, &
834 optimizer%kind_of_bound, optimizer%f, optimizer%gradient, &
835 optimizer%wanted_relative_f_delta, &
836 optimizer%wanted_projected_gradient, optimizer%work_array, &
837 optimizer%i_work_array, optimizer%task, optimizer%print_every, &
838 optimizer%csave, optimizer%lsave, optimizer%isave, &
839 optimizer%dsave, optimizer%trust_radius)
840 END IF
841
842 END SUBROUTINE cp_opt_gopt_stop
843
844END 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:799
cp_lbfgs_optimizer_gopt::cp_opt_gopt_stop
subroutine, public cp_opt_gopt_stop(optimizer)
stops the optimization
Definition cp_lbfgs_optimizer_gopt.F:827
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:313
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, iwunit)
This subroutine partitions the working arrays wa and iwa, and then uses the limited memory BFGS metho...
Definition cp_lbfgs.F:188
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:1067
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:310
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:187
gopt_f_types::gopt_f_release
recursive subroutine, public gopt_f_release(gopt_env)
...
Definition gopt_f_types.F:201
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:141
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:2011
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:609
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:670
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:55
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:743
space_groups_types::spgr_type
Definition space_groups_types.F:27