Line data Source code
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 : ! **************************************************************************************************
22 : MODULE 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 : #:include "gopt_f77_methods.fypp"
51 :
52 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
53 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_lbfgs_optimizer_gopt'
54 :
55 : ! types
56 : PUBLIC :: cp_lbfgs_opt_gopt_type
57 :
58 : ! core methods
59 :
60 : ! special methos
61 :
62 : ! underlying functions
63 : PUBLIC :: cp_opt_gopt_create, cp_opt_gopt_release, &
64 : cp_opt_gopt_next, &
65 : cp_opt_gopt_stop
66 :
67 : ! **************************************************************************************************
68 : !> \brief info for the optimizer (see the description of this module)
69 : !> \param task the actual task of the optimizer (in the master it is up to
70 : !> date, in case of error also the minions one get updated.
71 : !> \param csave internal character string used by the lbfgs optimizer,
72 : !> meaningful only in the master
73 : !> \param lsave logical array used by the lbfgs optimizer, updated only
74 : !> in the master
75 : !> On exit with task = 'NEW_X', the following information is
76 : !> available:
77 : !> lsave(1) = .true. the initial x did not satisfy the bounds;
78 : !> lsave(2) = .true. the problem contains bounds;
79 : !> lsave(3) = .true. each variable has upper and lower bounds.
80 : !> \param ref_count reference count (see doc/ReferenceCounting.html)
81 : !> \param m the dimension of the subspace used to approximate the second
82 : !> derivative
83 : !> \param print_every every how many iterations output should be written.
84 : !> if 0 only at end, if print_every<0 never
85 : !> \param master the pid of the master processor
86 : !> \param max_f_per_iter the maximum number of function evaluations per
87 : !> iteration
88 : !> \param status 0: just initialized, 1: f g calculation,
89 : !> 2: begin new iteration, 3: ended iteration,
90 : !> 4: normal (converged) exit, 5: abnormal (error) exit,
91 : !> 6: daellocated
92 : !> \param n_iter the actual iteration number
93 : !> \param kind_of_bound an array with 0 (no bound), 1 (lower bound),
94 : !> 2 (both bounds), 3 (upper bound), to describe the bounds
95 : !> of every variable
96 : !> \param i_work_array an integer workarray of dimension 3*n, present only
97 : !> in the master
98 : !> \param isave is an INTEGER working array of dimension 44.
99 : !> On exit with task = 'NEW_X', it contains information that
100 : !> the user may want to access:
101 : !> \param isave (30) = the current iteration number;
102 : !> \param isave (34) = the total number of function and gradient
103 : !> evaluations;
104 : !> \param isave (36) = the number of function value or gradient
105 : !> evaluations in the current iteration;
106 : !> \param isave (38) = the number of free variables in the current
107 : !> iteration;
108 : !> \param isave (39) = the number of active constraints at the current
109 : !> iteration;
110 : !> \param f the actual best value of the object function
111 : !> \param wanted_relative_f_delta the wanted relative error on f
112 : !> (to be multiplied by epsilon), 0.0 -> no check
113 : !> \param wanted_projected_gradient the wanted error on the projected
114 : !> gradient (hessian times the gradient), 0.0 -> no check
115 : !> \param last_f the value of f in the last iteration
116 : !> \param projected_gradient the value of the sup norm of the projected
117 : !> gradient
118 : !> \param x the actual evaluation point (best one if converged or stopped)
119 : !> \param lower_bound the lower bounds
120 : !> \param upper_bound the upper bounds
121 : !> \param gradient the actual gradient
122 : !> \param dsave info date for lbfgs (master only)
123 : !> \param work_array a work array for lbfgs (master only)
124 : !> \param para_env the parallel environment for this optimizer
125 : !> \param obj_funct the objective function to be optimized
126 : !> \par History
127 : !> none
128 : !> \author Fawzi Mohamed
129 : !> @version 2.2002
130 : ! **************************************************************************************************
131 : TYPE cp_lbfgs_opt_gopt_type
132 : CHARACTER(len=60) :: task = ""
133 : CHARACTER(len=60) :: csave = ""
134 : LOGICAL :: lsave(4) = .FALSE.
135 : INTEGER :: m = 0, print_every = 0, master = 0, max_f_per_iter = 0, status = 0, n_iter = 0
136 : INTEGER, DIMENSION(:), POINTER :: kind_of_bound => NULL(), i_work_array => NULL(), isave => NULL()
137 : REAL(kind=dp) :: f = 0.0_dp, wanted_relative_f_delta = 0.0_dp, wanted_projected_gradient = 0.0_dp, &
138 : last_f = 0.0_dp, projected_gradient = 0.0_dp, eold = 0.0_dp, emin = 0.0_dp, trust_radius = 0.0_dp
139 : REAL(kind=dp), DIMENSION(:), POINTER :: x => NULL(), lower_bound => NULL(), upper_bound => NULL(), &
140 : gradient => NULL(), dsave => NULL(), work_array => NULL()
141 : TYPE(mp_para_env_type), POINTER :: para_env => NULL()
142 : TYPE(gopt_f_type), POINTER :: obj_funct => NULL()
143 : END TYPE cp_lbfgs_opt_gopt_type
144 :
145 : CONTAINS
146 :
147 : ! **************************************************************************************************
148 : !> \brief initializes the optimizer
149 : !> \param optimizer ...
150 : !> \param para_env ...
151 : !> \param obj_funct ...
152 : !> \param x0 ...
153 : !> \param m ...
154 : !> \param print_every ...
155 : !> \param wanted_relative_f_delta ...
156 : !> \param wanted_projected_gradient ...
157 : !> \param lower_bound ...
158 : !> \param upper_bound ...
159 : !> \param kind_of_bound ...
160 : !> \param master ...
161 : !> \param max_f_per_iter ...
162 : !> \param trust_radius ...
163 : !> \par History
164 : !> 02.2002 created [fawzi]
165 : !> 09.2003 refactored (retain/release,para_env) [fawzi]
166 : !> \author Fawzi Mohamed
167 : !> \note
168 : !> redirects the lbfgs output the the default unit
169 : ! **************************************************************************************************
170 2352 : SUBROUTINE cp_opt_gopt_create(optimizer, para_env, obj_funct, x0, m, print_every, &
171 0 : wanted_relative_f_delta, wanted_projected_gradient, lower_bound, upper_bound, &
172 0 : kind_of_bound, master, max_f_per_iter, trust_radius)
173 : TYPE(cp_lbfgs_opt_gopt_type), INTENT(OUT) :: optimizer
174 : TYPE(mp_para_env_type), POINTER :: para_env
175 : TYPE(gopt_f_type), POINTER :: obj_funct
176 : REAL(kind=dp), DIMENSION(:), INTENT(in) :: x0
177 : INTEGER, INTENT(in), OPTIONAL :: m, print_every
178 : REAL(kind=dp), INTENT(in), OPTIONAL :: wanted_relative_f_delta, &
179 : wanted_projected_gradient
180 : REAL(kind=dp), DIMENSION(SIZE(x0)), INTENT(in), &
181 : OPTIONAL :: lower_bound, upper_bound
182 : INTEGER, DIMENSION(SIZE(x0)), INTENT(in), OPTIONAL :: kind_of_bound
183 : INTEGER, INTENT(in), OPTIONAL :: master, max_f_per_iter
184 : REAL(kind=dp), INTENT(in), OPTIONAL :: trust_radius
185 :
186 : CHARACTER(len=*), PARAMETER :: routineN = 'cp_opt_gopt_create'
187 :
188 : INTEGER :: handle, lenwa, n
189 :
190 392 : CALL timeset(routineN, handle)
191 :
192 : NULLIFY (optimizer%kind_of_bound, &
193 392 : optimizer%i_work_array, &
194 392 : optimizer%isave, &
195 392 : optimizer%x, &
196 392 : optimizer%lower_bound, &
197 392 : optimizer%upper_bound, &
198 392 : optimizer%gradient, &
199 392 : optimizer%dsave, &
200 392 : optimizer%work_array, &
201 : optimizer%para_env, &
202 392 : optimizer%obj_funct)
203 392 : n = SIZE(x0)
204 392 : optimizer%m = 4
205 392 : IF (PRESENT(m)) optimizer%m = m
206 392 : optimizer%master = para_env%source
207 392 : optimizer%para_env => para_env
208 392 : CALL para_env%retain()
209 392 : optimizer%obj_funct => obj_funct
210 392 : CALL gopt_f_retain(obj_funct)
211 392 : optimizer%max_f_per_iter = 20
212 392 : IF (PRESENT(max_f_per_iter)) optimizer%max_f_per_iter = max_f_per_iter
213 392 : optimizer%print_every = -1
214 392 : optimizer%n_iter = 0
215 392 : optimizer%f = -1.0_dp
216 392 : optimizer%last_f = -1.0_dp
217 392 : optimizer%projected_gradient = -1.0_dp
218 392 : IF (PRESENT(print_every)) optimizer%print_every = print_every
219 392 : IF (PRESENT(master)) optimizer%master = master
220 392 : IF (optimizer%master == optimizer%para_env%mepos) THEN
221 : !MK This has to be adapted for a new L-BFGS version possibly
222 196 : lenwa = 2*optimizer%m*n + 5*n + 11*optimizer%m*optimizer%m + 8*optimizer%m
223 : ALLOCATE (optimizer%kind_of_bound(n), optimizer%i_work_array(3*n), &
224 980 : optimizer%isave(44))
225 : ALLOCATE (optimizer%x(n), optimizer%lower_bound(n), &
226 : optimizer%upper_bound(n), optimizer%gradient(n), &
227 2156 : optimizer%dsave(29), optimizer%work_array(lenwa))
228 45709 : optimizer%x = x0
229 196 : optimizer%task = 'START'
230 196 : optimizer%wanted_relative_f_delta = wanted_relative_f_delta
231 196 : optimizer%wanted_projected_gradient = wanted_projected_gradient
232 45709 : optimizer%kind_of_bound = 0
233 196 : IF (PRESENT(kind_of_bound)) optimizer%kind_of_bound = kind_of_bound
234 196 : IF (PRESENT(lower_bound)) optimizer%lower_bound = lower_bound
235 196 : IF (PRESENT(upper_bound)) optimizer%upper_bound = upper_bound
236 196 : IF (PRESENT(trust_radius)) optimizer%trust_radius = trust_radius
237 :
238 : CALL setulb(SIZE(optimizer%x), optimizer%m, optimizer%x, &
239 : optimizer%lower_bound, optimizer%upper_bound, &
240 : optimizer%kind_of_bound, optimizer%f, optimizer%gradient, &
241 : optimizer%wanted_relative_f_delta, &
242 : optimizer%wanted_projected_gradient, optimizer%work_array, &
243 : optimizer%i_work_array, optimizer%task, optimizer%print_every, &
244 : optimizer%csave, optimizer%lsave, optimizer%isave, &
245 196 : optimizer%dsave, optimizer%trust_radius)
246 : ELSE
247 : NULLIFY ( &
248 196 : optimizer%kind_of_bound, optimizer%i_work_array, optimizer%isave, &
249 196 : optimizer%lower_bound, optimizer%upper_bound, optimizer%gradient, &
250 196 : optimizer%dsave, optimizer%work_array)
251 588 : ALLOCATE (optimizer%x(n))
252 45709 : optimizer%x(:) = 0.0_dp
253 588 : ALLOCATE (optimizer%gradient(n))
254 45709 : optimizer%gradient(:) = 0.0_dp
255 : END IF
256 182444 : CALL optimizer%para_env%bcast(optimizer%x, optimizer%master)
257 392 : optimizer%status = 0
258 :
259 392 : CALL timestop(handle)
260 :
261 392 : END SUBROUTINE cp_opt_gopt_create
262 :
263 : ! **************************************************************************************************
264 : !> \brief releases the optimizer (see doc/ReferenceCounting.html)
265 : !> \param optimizer the object that should be released
266 : !> \par History
267 : !> 02.2002 created [fawzi]
268 : !> 09.2003 dealloc_ref->release [fawzi]
269 : !> \author Fawzi Mohamed
270 : ! **************************************************************************************************
271 392 : SUBROUTINE cp_opt_gopt_release(optimizer)
272 : TYPE(cp_lbfgs_opt_gopt_type), INTENT(INOUT) :: optimizer
273 :
274 : CHARACTER(len=*), PARAMETER :: routineN = 'cp_opt_gopt_release'
275 :
276 : INTEGER :: handle
277 :
278 392 : CALL timeset(routineN, handle)
279 :
280 392 : IF (ASSOCIATED(optimizer%kind_of_bound)) THEN
281 196 : DEALLOCATE (optimizer%kind_of_bound)
282 : END IF
283 392 : IF (ASSOCIATED(optimizer%i_work_array)) THEN
284 196 : DEALLOCATE (optimizer%i_work_array)
285 : END IF
286 392 : IF (ASSOCIATED(optimizer%isave)) THEN
287 196 : DEALLOCATE (optimizer%isave)
288 : END IF
289 392 : IF (ASSOCIATED(optimizer%x)) THEN
290 392 : DEALLOCATE (optimizer%x)
291 : END IF
292 392 : IF (ASSOCIATED(optimizer%lower_bound)) THEN
293 196 : DEALLOCATE (optimizer%lower_bound)
294 : END IF
295 392 : IF (ASSOCIATED(optimizer%upper_bound)) THEN
296 196 : DEALLOCATE (optimizer%upper_bound)
297 : END IF
298 392 : IF (ASSOCIATED(optimizer%gradient)) THEN
299 392 : DEALLOCATE (optimizer%gradient)
300 : END IF
301 392 : IF (ASSOCIATED(optimizer%dsave)) THEN
302 196 : DEALLOCATE (optimizer%dsave)
303 : END IF
304 392 : IF (ASSOCIATED(optimizer%work_array)) THEN
305 196 : DEALLOCATE (optimizer%work_array)
306 : END IF
307 392 : CALL mp_para_env_release(optimizer%para_env)
308 392 : CALL gopt_f_release(optimizer%obj_funct)
309 :
310 392 : CALL timestop(handle)
311 392 : END SUBROUTINE cp_opt_gopt_release
312 :
313 : ! **************************************************************************************************
314 : !> \brief takes different valuse from the optimizer
315 : !> \param optimizer ...
316 : !> \param para_env ...
317 : !> \param obj_funct ...
318 : !> \param m ...
319 : !> \param print_every ...
320 : !> \param wanted_relative_f_delta ...
321 : !> \param wanted_projected_gradient ...
322 : !> \param x ...
323 : !> \param lower_bound ...
324 : !> \param upper_bound ...
325 : !> \param kind_of_bound ...
326 : !> \param master ...
327 : !> \param actual_projected_gradient ...
328 : !> \param n_var ...
329 : !> \param n_iter ...
330 : !> \param status ...
331 : !> \param max_f_per_iter ...
332 : !> \param at_end ...
333 : !> \param is_master ...
334 : !> \param last_f ...
335 : !> \param f ...
336 : !> \par History
337 : !> none
338 : !> \author Fawzi Mohamed
339 : !> @version 2.2002
340 : ! **************************************************************************************************
341 0 : SUBROUTINE cp_opt_gopt_get(optimizer, para_env, &
342 : obj_funct, m, print_every, &
343 : wanted_relative_f_delta, wanted_projected_gradient, &
344 : x, lower_bound, upper_bound, kind_of_bound, master, &
345 : actual_projected_gradient, &
346 : n_var, n_iter, status, max_f_per_iter, at_end, &
347 : is_master, last_f, f)
348 : TYPE(cp_lbfgs_opt_gopt_type), INTENT(IN) :: optimizer
349 : TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env
350 : TYPE(gopt_f_type), OPTIONAL, POINTER :: obj_funct
351 : INTEGER, INTENT(out), OPTIONAL :: m, print_every
352 : REAL(kind=dp), INTENT(out), OPTIONAL :: wanted_relative_f_delta, &
353 : wanted_projected_gradient
354 : REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: x, lower_bound, upper_bound
355 : INTEGER, DIMENSION(:), OPTIONAL, POINTER :: kind_of_bound
356 : INTEGER, INTENT(out), OPTIONAL :: master
357 : REAL(kind=dp), INTENT(out), OPTIONAL :: actual_projected_gradient
358 : INTEGER, INTENT(out), OPTIONAL :: n_var, n_iter, status, max_f_per_iter
359 : LOGICAL, INTENT(out), OPTIONAL :: at_end, is_master
360 : REAL(kind=dp), INTENT(out), OPTIONAL :: last_f, f
361 :
362 0 : IF (PRESENT(is_master)) is_master = optimizer%master == optimizer%para_env%mepos
363 0 : IF (PRESENT(master)) master = optimizer%master
364 0 : IF (PRESENT(status)) status = optimizer%status
365 0 : IF (PRESENT(para_env)) para_env => optimizer%para_env
366 0 : IF (PRESENT(obj_funct)) obj_funct = optimizer%obj_funct
367 0 : IF (PRESENT(m)) m = optimizer%m
368 0 : IF (PRESENT(max_f_per_iter)) max_f_per_iter = optimizer%max_f_per_iter
369 0 : IF (PRESENT(wanted_projected_gradient)) &
370 0 : wanted_projected_gradient = optimizer%wanted_projected_gradient
371 0 : IF (PRESENT(wanted_relative_f_delta)) &
372 0 : wanted_relative_f_delta = optimizer%wanted_relative_f_delta
373 0 : IF (PRESENT(print_every)) print_every = optimizer%print_every
374 0 : IF (PRESENT(x)) x => optimizer%x
375 0 : IF (PRESENT(n_var)) n_var = SIZE(x)
376 0 : IF (PRESENT(lower_bound)) lower_bound => optimizer%lower_bound
377 0 : IF (PRESENT(upper_bound)) upper_bound => optimizer%upper_bound
378 0 : IF (PRESENT(kind_of_bound)) kind_of_bound => optimizer%kind_of_bound
379 0 : IF (PRESENT(n_iter)) n_iter = optimizer%n_iter
380 0 : IF (PRESENT(last_f)) last_f = optimizer%last_f
381 0 : IF (PRESENT(f)) f = optimizer%f
382 0 : IF (PRESENT(at_end)) at_end = optimizer%status > 3
383 0 : IF (PRESENT(actual_projected_gradient)) &
384 0 : actual_projected_gradient = optimizer%projected_gradient
385 0 : IF (optimizer%master == optimizer%para_env%mepos) THEN
386 0 : IF (optimizer%isave(30) > 1 .AND. (optimizer%task(1:5) == "NEW_X" .OR. &
387 : optimizer%task(1:4) == "STOP" .AND. optimizer%task(7:9) == "CPU")) THEN
388 : ! nr iterations >1 .and. dsave contains the wanted data
389 0 : IF (PRESENT(last_f)) last_f = optimizer%dsave(2)
390 0 : IF (PRESENT(actual_projected_gradient)) &
391 0 : actual_projected_gradient = optimizer%dsave(13)
392 : ELSE
393 0 : CPASSERT(.NOT. PRESENT(last_f))
394 0 : CPASSERT(.NOT. PRESENT(actual_projected_gradient))
395 : END IF
396 0 : ELSE IF (PRESENT(lower_bound) .OR. PRESENT(upper_bound) .OR. PRESENT(kind_of_bound)) THEN
397 0 : CPWARN("asked undefined types")
398 : END IF
399 :
400 0 : END SUBROUTINE cp_opt_gopt_get
401 :
402 : ! **************************************************************************************************
403 : !> \brief does one optimization step
404 : !> \param optimizer ...
405 : !> \param n_iter ...
406 : !> \param f ...
407 : !> \param last_f ...
408 : !> \param projected_gradient ...
409 : !> \param converged ...
410 : !> \param geo_section ...
411 : !> \param force_env ...
412 : !> \param gopt_param ...
413 : !> \param spgr ...
414 : !> \par History
415 : !> 01.2020 modified [pcazade]
416 : !> \author Fawzi Mohamed
417 : !> @version 2.2002
418 : !> \note
419 : !> use directly mainlb in place of setulb ??
420 : ! **************************************************************************************************
421 4110 : SUBROUTINE cp_opt_gopt_step(optimizer, n_iter, f, last_f, &
422 : projected_gradient, converged, geo_section, force_env, &
423 : gopt_param, spgr)
424 : TYPE(cp_lbfgs_opt_gopt_type), INTENT(INOUT) :: optimizer
425 : INTEGER, INTENT(out), OPTIONAL :: n_iter
426 : REAL(kind=dp), INTENT(out), OPTIONAL :: f, last_f, projected_gradient
427 : LOGICAL, INTENT(out), OPTIONAL :: converged
428 : TYPE(section_vals_type), POINTER :: geo_section
429 : TYPE(force_env_type), POINTER :: force_env
430 : TYPE(gopt_param_type), POINTER :: gopt_param
431 : TYPE(spgr_type), OPTIONAL, POINTER :: spgr
432 :
433 : CHARACTER(len=*), PARAMETER :: routineN = 'cp_opt_gopt_step'
434 :
435 : CHARACTER(LEN=5) :: wildcard
436 : INTEGER :: dataunit, handle, its
437 : LOGICAL :: conv, is_master, justEntred, &
438 : keep_space_group
439 : REAL(KIND=dp) :: t_diff, t_now, t_old
440 4110 : REAL(KIND=dp), DIMENSION(:), POINTER :: xold
441 : TYPE(cp_logger_type), POINTER :: logger
442 : TYPE(cp_subsys_type), POINTER :: subsys
443 :
444 4110 : NULLIFY (logger, xold)
445 8220 : logger => cp_get_default_logger()
446 4110 : CALL timeset(routineN, handle)
447 4110 : justEntred = .TRUE.
448 4110 : is_master = optimizer%master == optimizer%para_env%mepos
449 4110 : IF (PRESENT(converged)) converged = optimizer%status == 4
450 12330 : ALLOCATE (xold(SIZE(optimizer%x)))
451 :
452 : ! collecting subsys
453 4110 : CALL force_env_get(force_env, subsys=subsys)
454 :
455 4110 : keep_space_group = .FALSE.
456 4110 : IF (PRESENT(spgr)) THEN
457 4110 : IF (ASSOCIATED(spgr)) keep_space_group = spgr%keep_space_group
458 : END IF
459 :
460 : ! applies rotation matrices to coordinates
461 4110 : IF (keep_space_group) THEN
462 2 : CALL spgr_apply_rotations_coord(spgr, optimizer%x)
463 : END IF
464 :
465 1849302 : xold = optimizer%x
466 4110 : t_old = m_walltime()
467 :
468 4110 : IF (optimizer%status >= 4) THEN
469 0 : CPWARN("status>=4, trying to restart")
470 0 : optimizer%status = 0
471 0 : IF (is_master) THEN
472 0 : optimizer%task = 'START'
473 : CALL setulb(SIZE(optimizer%x), optimizer%m, optimizer%x, &
474 : optimizer%lower_bound, optimizer%upper_bound, &
475 : optimizer%kind_of_bound, optimizer%f, optimizer%gradient, &
476 : optimizer%wanted_relative_f_delta, &
477 : optimizer%wanted_projected_gradient, optimizer%work_array, &
478 : optimizer%i_work_array, optimizer%task, optimizer%print_every, &
479 : optimizer%csave, optimizer%lsave, optimizer%isave, &
480 0 : optimizer%dsave, optimizer%trust_radius, spgr=spgr)
481 : END IF
482 : END IF
483 :
484 : DO
485 12982 : ifMaster: IF (is_master) THEN
486 6491 : IF (optimizer%task(1:7) == 'RESTART') THEN
487 : ! restart the optimizer
488 0 : optimizer%status = 0
489 0 : optimizer%task = 'START'
490 : ! applies rotation matrices to coordinates and forces
491 0 : IF (keep_space_group) THEN
492 0 : CALL spgr_apply_rotations_coord(spgr, optimizer%x)
493 0 : CALL spgr_apply_rotations_force(spgr, optimizer%gradient)
494 : END IF
495 : CALL setulb(SIZE(optimizer%x), optimizer%m, optimizer%x, &
496 : optimizer%lower_bound, optimizer%upper_bound, &
497 : optimizer%kind_of_bound, optimizer%f, optimizer%gradient, &
498 : optimizer%wanted_relative_f_delta, &
499 : optimizer%wanted_projected_gradient, optimizer%work_array, &
500 : optimizer%i_work_array, optimizer%task, optimizer%print_every, &
501 : optimizer%csave, optimizer%lsave, optimizer%isave, &
502 0 : optimizer%dsave, optimizer%trust_radius, spgr=spgr)
503 0 : IF (keep_space_group) THEN
504 0 : CALL spgr_apply_rotations_coord(spgr, optimizer%x)
505 0 : CALL spgr_apply_rotations_force(spgr, optimizer%gradient)
506 : END IF
507 : END IF
508 6491 : IF (optimizer%task(1:2) == 'FG') THEN
509 2576 : IF (optimizer%isave(36) > optimizer%max_f_per_iter) THEN
510 0 : optimizer%task = 'STOP: CPU, hit max f eval in iter'
511 0 : optimizer%status = 5 ! anormal exit
512 : CALL setulb(SIZE(optimizer%x), optimizer%m, optimizer%x, &
513 : optimizer%lower_bound, optimizer%upper_bound, &
514 : optimizer%kind_of_bound, optimizer%f, optimizer%gradient, &
515 : optimizer%wanted_relative_f_delta, &
516 : optimizer%wanted_projected_gradient, optimizer%work_array, &
517 : optimizer%i_work_array, optimizer%task, optimizer%print_every, &
518 : optimizer%csave, optimizer%lsave, optimizer%isave, &
519 0 : optimizer%dsave, optimizer%trust_radius, spgr=spgr)
520 : ELSE
521 2576 : optimizer%status = 1
522 : END IF
523 3915 : ELSE IF (optimizer%task(1:5) == 'NEW_X') THEN
524 3915 : IF (justEntred) THEN
525 1860 : optimizer%status = 2
526 : ! applies rotation matrices to coordinates and forces
527 1860 : IF (keep_space_group) THEN
528 0 : CALL spgr_apply_rotations_coord(spgr, optimizer%x)
529 0 : CALL spgr_apply_rotations_force(spgr, optimizer%gradient)
530 : END IF
531 : CALL setulb(SIZE(optimizer%x), optimizer%m, optimizer%x, &
532 : optimizer%lower_bound, optimizer%upper_bound, &
533 : optimizer%kind_of_bound, optimizer%f, optimizer%gradient, &
534 : optimizer%wanted_relative_f_delta, &
535 : optimizer%wanted_projected_gradient, optimizer%work_array, &
536 : optimizer%i_work_array, optimizer%task, optimizer%print_every, &
537 : optimizer%csave, optimizer%lsave, optimizer%isave, &
538 1860 : optimizer%dsave, optimizer%trust_radius, spgr=spgr)
539 1860 : IF (keep_space_group) THEN
540 0 : CALL spgr_apply_rotations_coord(spgr, optimizer%x)
541 0 : CALL spgr_apply_rotations_force(spgr, optimizer%gradient)
542 : END IF
543 : ELSE
544 : ! applies rotation matrices to coordinates and forces
545 2055 : IF (keep_space_group) THEN
546 1 : CALL spgr_apply_rotations_coord(spgr, optimizer%x)
547 1 : CALL spgr_apply_rotations_force(spgr, optimizer%gradient)
548 : END IF
549 2055 : optimizer%status = 3
550 : END IF
551 0 : ELSE IF (optimizer%task(1:4) == 'CONV') THEN
552 0 : optimizer%status = 4
553 0 : ELSE IF (optimizer%task(1:4) == 'STOP') THEN
554 0 : optimizer%status = 5
555 0 : CPWARN("task became stop in an unknown way")
556 0 : ELSE IF (optimizer%task(1:5) == 'ERROR') THEN
557 0 : optimizer%status = 5
558 : ELSE
559 0 : CPWARN("unknown task '"//optimizer%task//"'")
560 : END IF
561 : END IF ifMaster
562 12982 : CALL optimizer%para_env%bcast(optimizer%status, optimizer%master)
563 : ! Dump info
564 12982 : IF (optimizer%status == 3) THEN
565 4110 : its = 0
566 4110 : IF (is_master) THEN
567 : ! Iteration level is taken into account in the optimizer external loop
568 2055 : its = optimizer%isave(30)
569 : END IF
570 : END IF
571 : !
572 5152 : SELECT CASE (optimizer%status)
573 : CASE (1)
574 : !op=1 evaluate f and g
575 : CALL cp_eval_at(optimizer%obj_funct, x=optimizer%x, &
576 : f=optimizer%f, &
577 : gradient=optimizer%gradient, &
578 : final_evaluation=.FALSE., &
579 5152 : master=optimizer%master, para_env=optimizer%para_env)
580 : ! do not use keywords?
581 5152 : IF (is_master) THEN
582 : ! applies rotation matrices to coordinates and forces
583 2576 : IF (keep_space_group) THEN
584 2 : CALL spgr_apply_rotations_coord(spgr, optimizer%x)
585 2 : CALL spgr_apply_rotations_force(spgr, optimizer%gradient)
586 : END IF
587 : CALL setulb(SIZE(optimizer%x), optimizer%m, optimizer%x, &
588 : optimizer%lower_bound, optimizer%upper_bound, &
589 : optimizer%kind_of_bound, optimizer%f, optimizer%gradient, &
590 : optimizer%wanted_relative_f_delta, &
591 : optimizer%wanted_projected_gradient, optimizer%work_array, &
592 : optimizer%i_work_array, optimizer%task, optimizer%print_every, &
593 : optimizer%csave, optimizer%lsave, optimizer%isave, &
594 2576 : optimizer%dsave, optimizer%trust_radius, spgr=spgr)
595 2576 : IF (keep_space_group) THEN
596 2 : CALL spgr_apply_rotations_coord(spgr, optimizer%x)
597 2 : CALL spgr_apply_rotations_force(spgr, optimizer%gradient)
598 : END IF
599 : END IF
600 4256008 : CALL optimizer%para_env%bcast(optimizer%x, optimizer%master)
601 : CASE (2)
602 : !op=2 begin new iter
603 3512100 : CALL optimizer%para_env%bcast(optimizer%x, optimizer%master)
604 3720 : t_old = m_walltime()
605 : CASE (3)
606 : !op=3 ended iter
607 4110 : wildcard = "LBFGS"
608 : dataunit = cp_print_key_unit_nr(logger, geo_section, &
609 4110 : "PRINT%PROGRAM_RUN_INFO", extension=".geoLog")
610 4110 : IF (is_master) its = optimizer%isave(30)
611 4110 : CALL optimizer%para_env%bcast(its, optimizer%master)
612 :
613 : ! Some IO and Convergence check
614 4110 : t_now = m_walltime()
615 4110 : t_diff = t_now - t_old
616 4110 : t_old = t_now
617 : CALL gopt_f_io(optimizer%obj_funct, force_env, force_env%root_section, &
618 : its, optimizer%f, dataunit, optimizer%eold, optimizer%emin, wildcard, gopt_param, &
619 1849302 : SIZE(optimizer%x), optimizer%x - xold, optimizer%gradient, conv, used_time=t_diff)
620 4110 : CALL optimizer%para_env%bcast(conv, optimizer%master)
621 : CALL cp_print_key_finished_output(dataunit, logger, geo_section, &
622 4110 : "PRINT%PROGRAM_RUN_INFO")
623 4110 : optimizer%eold = optimizer%f
624 4110 : optimizer%emin = MIN(optimizer%emin, optimizer%eold)
625 1849302 : xold = optimizer%x
626 4110 : IF (PRESENT(converged)) converged = conv
627 0 : EXIT
628 : CASE (4)
629 : !op=4 (convergence - normal exit)
630 : ! Specific L-BFGS convergence criteria.. overrides the convergence criteria on
631 : ! stepsize and gradients
632 : dataunit = cp_print_key_unit_nr(logger, geo_section, &
633 0 : "PRINT%PROGRAM_RUN_INFO", extension=".geoLog")
634 0 : IF (dataunit > 0) THEN
635 0 : WRITE (dataunit, '(T2,A)') ""
636 0 : WRITE (dataunit, '(T2,A)') "***********************************************"
637 0 : WRITE (dataunit, '(T2,A)') "* Specific L-BFGS convergence criteria "
638 0 : WRITE (dataunit, '(T2,A)') "* WANTED_PROJ_GRADIENT and WANTED_REL_F_ERROR "
639 0 : WRITE (dataunit, '(T2,A)') "* satisfied .... run CONVERGED! "
640 0 : WRITE (dataunit, '(T2,A)') "***********************************************"
641 0 : WRITE (dataunit, '(T2,A)') ""
642 : END IF
643 : CALL cp_print_key_finished_output(dataunit, logger, geo_section, &
644 0 : "PRINT%PROGRAM_RUN_INFO")
645 0 : IF (PRESENT(converged)) converged = .TRUE.
646 0 : EXIT
647 : CASE (5)
648 : ! op=5 abnormal exit ()
649 0 : CALL optimizer%para_env%bcast(optimizer%task, optimizer%master)
650 : CASE (6)
651 : ! deallocated
652 0 : CPABORT("step on a deallocated opt structure ")
653 : CASE default
654 : CALL cp_abort(__LOCATION__, &
655 0 : "unknown status "//cp_to_string(optimizer%status))
656 0 : optimizer%status = 5
657 12982 : EXIT
658 : END SELECT
659 8872 : IF (optimizer%status == 1 .AND. justEntred) THEN
660 390 : optimizer%eold = optimizer%f
661 390 : optimizer%emin = optimizer%eold
662 : END IF
663 : justEntred = .FALSE.
664 : END DO
665 :
666 3694494 : CALL optimizer%para_env%bcast(optimizer%x, optimizer%master)
667 : CALL cp_opt_gopt_bcast_res(optimizer, &
668 : n_iter=optimizer%n_iter, &
669 : f=optimizer%f, last_f=optimizer%last_f, &
670 4110 : projected_gradient=optimizer%projected_gradient)
671 :
672 4110 : DEALLOCATE (xold)
673 4110 : IF (PRESENT(f)) f = optimizer%f
674 4110 : IF (PRESENT(last_f)) last_f = optimizer%last_f
675 4110 : IF (PRESENT(projected_gradient)) &
676 0 : projected_gradient = optimizer%projected_gradient
677 4110 : IF (PRESENT(n_iter)) n_iter = optimizer%n_iter
678 4110 : CALL timestop(handle)
679 :
680 4110 : END SUBROUTINE cp_opt_gopt_step
681 :
682 : ! **************************************************************************************************
683 : !> \brief returns the results (and broadcasts them)
684 : !> \param optimizer the optimizer object the info is taken from
685 : !> \param n_iter the number of iterations
686 : !> \param f the actual value of the objective function (f)
687 : !> \param last_f the last value of f
688 : !> \param projected_gradient the infinity norm of the projected gradient
689 : !> \par History
690 : !> none
691 : !> \author Fawzi Mohamed
692 : !> @version 2.2002
693 : !> \note
694 : !> private routine
695 : ! **************************************************************************************************
696 4110 : SUBROUTINE cp_opt_gopt_bcast_res(optimizer, n_iter, f, last_f, &
697 : projected_gradient)
698 : TYPE(cp_lbfgs_opt_gopt_type), INTENT(IN) :: optimizer
699 : INTEGER, INTENT(out), OPTIONAL :: n_iter
700 : REAL(kind=dp), INTENT(inout), OPTIONAL :: f, last_f, projected_gradient
701 :
702 : REAL(kind=dp), DIMENSION(4) :: results
703 :
704 4110 : IF (optimizer%master == optimizer%para_env%mepos) THEN
705 : results = (/REAL(optimizer%isave(30), kind=dp), &
706 10275 : optimizer%f, optimizer%dsave(2), optimizer%dsave(13)/)
707 : END IF
708 4110 : CALL optimizer%para_env%bcast(results, optimizer%master)
709 4110 : IF (PRESENT(n_iter)) n_iter = NINT(results(1))
710 4110 : IF (PRESENT(f)) f = results(2)
711 4110 : IF (PRESENT(last_f)) last_f = results(3)
712 4110 : IF (PRESENT(projected_gradient)) &
713 4110 : projected_gradient = results(4)
714 :
715 4110 : END SUBROUTINE cp_opt_gopt_bcast_res
716 :
717 : ! **************************************************************************************************
718 : !> \brief goes to the next optimal point (after an optimizer iteration)
719 : !> returns true if converged
720 : !> \param optimizer the optimizer that goes to the next point
721 : !> \param n_iter ...
722 : !> \param f ...
723 : !> \param last_f ...
724 : !> \param projected_gradient ...
725 : !> \param converged ...
726 : !> \param geo_section ...
727 : !> \param force_env ...
728 : !> \param gopt_param ...
729 : !> \param spgr ...
730 : !> \return ...
731 : !> \par History
732 : !> 01.2020 modified [pcazade]
733 : !> \author Fawzi Mohamed
734 : !> @version 2.2002
735 : !> \note
736 : !> if you deactivate convergence control it returns never false
737 : ! **************************************************************************************************
738 4110 : FUNCTION cp_opt_gopt_next(optimizer, n_iter, f, last_f, &
739 : projected_gradient, converged, geo_section, force_env, &
740 : gopt_param, spgr) RESULT(res)
741 : TYPE(cp_lbfgs_opt_gopt_type), INTENT(INOUT) :: optimizer
742 : INTEGER, INTENT(out), OPTIONAL :: n_iter
743 : REAL(kind=dp), INTENT(out), OPTIONAL :: f, last_f, projected_gradient
744 : LOGICAL, INTENT(out) :: converged
745 : TYPE(section_vals_type), POINTER :: geo_section
746 : TYPE(force_env_type), POINTER :: force_env
747 : TYPE(gopt_param_type), POINTER :: gopt_param
748 : TYPE(spgr_type), OPTIONAL, POINTER :: spgr
749 : LOGICAL :: res
750 :
751 : ! passes spgr structure if present
752 : CALL cp_opt_gopt_step(optimizer, n_iter=n_iter, f=f, &
753 : last_f=last_f, projected_gradient=projected_gradient, &
754 : converged=converged, geo_section=geo_section, &
755 4110 : force_env=force_env, gopt_param=gopt_param, spgr=spgr)
756 4110 : res = (optimizer%status < 40) .AND. .NOT. converged
757 :
758 4110 : END FUNCTION cp_opt_gopt_next
759 :
760 : ! **************************************************************************************************
761 : !> \brief stops the optimization
762 : !> \param optimizer ...
763 : !> \par History
764 : !> none
765 : !> \author Fawzi Mohamed
766 : !> @version 2.2002
767 : ! **************************************************************************************************
768 0 : SUBROUTINE cp_opt_gopt_stop(optimizer)
769 : TYPE(cp_lbfgs_opt_gopt_type), INTENT(INOUT) :: optimizer
770 :
771 0 : optimizer%task = 'STOPPED on user request'
772 0 : optimizer%status = 4 ! normal exit
773 0 : IF (optimizer%master == optimizer%para_env%mepos) THEN
774 : CALL setulb(SIZE(optimizer%x), optimizer%m, optimizer%x, &
775 : optimizer%lower_bound, optimizer%upper_bound, &
776 : optimizer%kind_of_bound, optimizer%f, optimizer%gradient, &
777 : optimizer%wanted_relative_f_delta, &
778 : optimizer%wanted_projected_gradient, optimizer%work_array, &
779 : optimizer%i_work_array, optimizer%task, optimizer%print_every, &
780 : optimizer%csave, optimizer%lsave, optimizer%isave, &
781 0 : optimizer%dsave, optimizer%trust_radius)
782 : END IF
783 :
784 0 : END SUBROUTINE cp_opt_gopt_stop
785 :
786 0 : END MODULE cp_lbfgs_optimizer_gopt
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