Line data Source code
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 : ! **************************************************************************************************
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 cp_subsys_types, ONLY: cp_subsys_type
30 : USE force_env_types, ONLY: force_env_get,&
31 : force_env_type
32 : USE gopt_f_methods, ONLY: cp_eval_at,&
33 : gopt_f_io,&
34 : gopt_f_project_coord,&
35 : gopt_f_project_vector
36 : USE gopt_f_types, ONLY: gopt_f_release,&
37 : gopt_f_retain,&
38 : gopt_f_type
39 : USE gopt_param_types, ONLY: gopt_param_type
40 : USE input_section_types, ONLY: section_vals_type
41 : USE kinds, ONLY: dp
42 : USE machine, ONLY: m_walltime
43 : USE message_passing, ONLY: mp_para_env_release,&
44 : mp_para_env_type
45 : USE space_groups_types, ONLY: spgr_type
46 : #include "../base/base_uses.f90"
47 :
48 : IMPLICIT NONE
49 : PRIVATE
50 :
51 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
52 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_lbfgs_optimizer_gopt'
53 :
54 : ! types
55 : PUBLIC :: cp_lbfgs_opt_gopt_type
56 :
57 : ! core methods
58 :
59 : ! special methos
60 :
61 : ! underlying functions
62 : PUBLIC :: cp_opt_gopt_create, cp_opt_gopt_release, &
63 : cp_opt_gopt_next, &
64 : cp_opt_gopt_stop
65 :
66 : ! **************************************************************************************************
67 : !> \brief info for the optimizer (see the description of this module)
68 : !> \param task the actual task of the optimizer (in the master it is up to
69 : !> date, in case of error also the minions one get updated.
70 : !> \param csave internal character string used by the lbfgs optimizer,
71 : !> meaningful only in the master
72 : !> \param lsave logical array used by the lbfgs optimizer, updated only
73 : !> in the master
74 : !> On exit with task = 'NEW_X', the following information is
75 : !> available:
76 : !> lsave(1) = .true. the initial x did not satisfy the bounds;
77 : !> lsave(2) = .true. the problem contains bounds;
78 : !> lsave(3) = .true. each variable has upper and lower bounds.
79 : !> \param ref_count reference count (see doc/ReferenceCounting.html)
80 : !> \param m the dimension of the subspace used to approximate the second
81 : !> derivative
82 : !> \param print_every every how many iterations output should be written.
83 : !> if 0 only at end, if print_every<0 never
84 : !> \param master the pid of the master processor
85 : !> \param max_f_per_iter the maximum number of function evaluations per
86 : !> iteration
87 : !> \param status 0: just initialized, 1: f g calculation,
88 : !> 2: begin new iteration, 3: ended iteration,
89 : !> 4: normal (converged) exit, 5: abnormal (error) exit,
90 : !> 6: daellocated
91 : !> \param n_iter the actual iteration number
92 : !> \param kind_of_bound an array with 0 (no bound), 1 (lower bound),
93 : !> 2 (both bounds), 3 (upper bound), to describe the bounds
94 : !> of every variable
95 : !> \param i_work_array an integer workarray of dimension 3*n, present only
96 : !> in the master
97 : !> \param isave is an INTEGER working array of dimension 44.
98 : !> On exit with task = 'NEW_X', it contains information that
99 : !> the user may want to access:
100 : !> \param isave (30) = the current iteration number;
101 : !> \param isave (34) = the total number of function and gradient
102 : !> evaluations;
103 : !> \param isave (36) = the number of function value or gradient
104 : !> evaluations in the current iteration;
105 : !> \param isave (38) = the number of free variables in the current
106 : !> iteration;
107 : !> \param isave (39) = the number of active constraints at the current
108 : !> iteration;
109 : !> \param f the actual best value of the object function
110 : !> \param wanted_relative_f_delta the wanted relative error on f
111 : !> (to be multiplied by epsilon), 0.0 -> no check
112 : !> \param wanted_projected_gradient the wanted error on the projected
113 : !> gradient (hessian times the gradient), 0.0 -> no check
114 : !> \param last_f the value of f in the last iteration
115 : !> \param projected_gradient the value of the sup norm of the projected
116 : !> gradient
117 : !> \param x the actual evaluation point (best one if converged or stopped)
118 : !> \param lower_bound the lower bounds
119 : !> \param upper_bound the upper bounds
120 : !> \param gradient the actual gradient
121 : !> \param dsave info date for lbfgs (master only)
122 : !> \param work_array a work array for lbfgs (master only)
123 : !> \param para_env the parallel environment for this optimizer
124 : !> \param obj_funct the objective function to be optimized
125 : !> \par History
126 : !> none
127 : !> \author Fawzi Mohamed
128 : !> @version 2.2002
129 : ! **************************************************************************************************
130 : TYPE cp_lbfgs_opt_gopt_type
131 : CHARACTER(len=60) :: task = ""
132 : CHARACTER(len=60) :: csave = ""
133 : LOGICAL :: lsave(4) = .FALSE.
134 : INTEGER :: m = 0, print_every = 0, master = 0, max_f_per_iter = 0, status = 0, n_iter = 0
135 : INTEGER, DIMENSION(:), POINTER :: kind_of_bound => NULL(), i_work_array => NULL(), isave => NULL()
136 : REAL(kind=dp) :: f = 0.0_dp, wanted_relative_f_delta = 0.0_dp, wanted_projected_gradient = 0.0_dp, &
137 : last_f = 0.0_dp, projected_gradient = 0.0_dp, eold = 0.0_dp, emin = 0.0_dp, trust_radius = 0.0_dp
138 : REAL(kind=dp), DIMENSION(:), POINTER :: x => NULL(), lower_bound => NULL(), upper_bound => NULL(), &
139 : gradient => NULL(), dsave => NULL(), work_array => NULL()
140 : TYPE(mp_para_env_type), POINTER :: para_env => NULL()
141 : TYPE(gopt_f_type), POINTER :: obj_funct => NULL()
142 : END TYPE cp_lbfgs_opt_gopt_type
143 :
144 : CONTAINS
145 :
146 : ! **************************************************************************************************
147 : !> \brief calls the L-BFGS optimizer
148 : !> \param optimizer the optimizer state
149 : !> \param spgr optional space group information
150 : !> \param iwunit optional output unit
151 : ! **************************************************************************************************
152 3334 : SUBROUTINE cp_opt_gopt_setulb(optimizer, spgr, iwunit)
153 : TYPE(cp_lbfgs_opt_gopt_type), INTENT(INOUT) :: optimizer
154 : TYPE(spgr_type), OPTIONAL, POINTER :: spgr
155 : INTEGER, OPTIONAL :: iwunit
156 :
157 : CALL setulb(SIZE(optimizer%x), optimizer%m, optimizer%x, &
158 : optimizer%lower_bound, optimizer%upper_bound, &
159 : optimizer%kind_of_bound, optimizer%f, optimizer%gradient, &
160 : optimizer%wanted_relative_f_delta, &
161 : optimizer%wanted_projected_gradient, optimizer%work_array, &
162 : optimizer%i_work_array, optimizer%task, optimizer%print_every, &
163 : optimizer%csave, optimizer%lsave, optimizer%isave, &
164 3334 : optimizer%dsave, optimizer%trust_radius, spgr=spgr, iwunit=iwunit)
165 :
166 3334 : END SUBROUTINE cp_opt_gopt_setulb
167 :
168 : ! **************************************************************************************************
169 : !> \brief initializes the optimizer
170 : !> \param optimizer ...
171 : !> \param para_env ...
172 : !> \param obj_funct ...
173 : !> \param x0 ...
174 : !> \param m ...
175 : !> \param print_every ...
176 : !> \param wanted_relative_f_delta ...
177 : !> \param wanted_projected_gradient ...
178 : !> \param lower_bound ...
179 : !> \param upper_bound ...
180 : !> \param kind_of_bound ...
181 : !> \param master ...
182 : !> \param max_f_per_iter ...
183 : !> \param trust_radius ...
184 : !> \par History
185 : !> 02.2002 created [fawzi]
186 : !> 09.2003 refactored (retain/release,para_env) [fawzi]
187 : !> \author Fawzi Mohamed
188 : !> \note
189 : !> redirects the lbfgs output the the default unit
190 : ! **************************************************************************************************
191 624 : SUBROUTINE cp_opt_gopt_create(optimizer, para_env, obj_funct, x0, m, print_every, &
192 0 : wanted_relative_f_delta, wanted_projected_gradient, lower_bound, upper_bound, &
193 0 : kind_of_bound, master, max_f_per_iter, trust_radius)
194 : TYPE(cp_lbfgs_opt_gopt_type), INTENT(OUT) :: optimizer
195 : TYPE(mp_para_env_type), POINTER :: para_env
196 : TYPE(gopt_f_type), POINTER :: obj_funct
197 : REAL(kind=dp), DIMENSION(:), INTENT(in) :: x0
198 : INTEGER, INTENT(in), OPTIONAL :: m, print_every
199 : REAL(kind=dp), INTENT(in), OPTIONAL :: wanted_relative_f_delta, &
200 : wanted_projected_gradient
201 : REAL(kind=dp), DIMENSION(SIZE(x0)), INTENT(in), &
202 : OPTIONAL :: lower_bound, upper_bound
203 : INTEGER, DIMENSION(SIZE(x0)), INTENT(in), OPTIONAL :: kind_of_bound
204 : INTEGER, INTENT(in), OPTIONAL :: master, max_f_per_iter
205 : REAL(kind=dp), INTENT(in), OPTIONAL :: trust_radius
206 :
207 : CHARACTER(len=*), PARAMETER :: routineN = 'cp_opt_gopt_create'
208 :
209 : INTEGER :: handle, lenwa, n
210 :
211 104 : CALL timeset(routineN, handle)
212 :
213 : NULLIFY (optimizer%kind_of_bound, &
214 104 : optimizer%i_work_array, &
215 104 : optimizer%isave, &
216 104 : optimizer%x, &
217 104 : optimizer%lower_bound, &
218 104 : optimizer%upper_bound, &
219 104 : optimizer%gradient, &
220 104 : optimizer%dsave, &
221 104 : optimizer%work_array, &
222 : optimizer%para_env, &
223 104 : optimizer%obj_funct)
224 104 : n = SIZE(x0)
225 104 : optimizer%m = 4
226 104 : IF (PRESENT(m)) optimizer%m = m
227 104 : optimizer%master = para_env%source
228 104 : optimizer%para_env => para_env
229 104 : CALL para_env%retain()
230 104 : optimizer%obj_funct => obj_funct
231 104 : CALL gopt_f_retain(obj_funct)
232 104 : optimizer%max_f_per_iter = 20
233 104 : IF (PRESENT(max_f_per_iter)) optimizer%max_f_per_iter = max_f_per_iter
234 104 : optimizer%print_every = -1
235 104 : optimizer%n_iter = 0
236 104 : optimizer%f = -1.0_dp
237 104 : optimizer%last_f = -1.0_dp
238 104 : optimizer%projected_gradient = -1.0_dp
239 104 : IF (PRESENT(print_every)) optimizer%print_every = print_every
240 104 : IF (PRESENT(master)) optimizer%master = master
241 104 : IF (optimizer%master == optimizer%para_env%mepos) THEN
242 : !MK This has to be adapted for a new L-BFGS version possibly
243 52 : lenwa = 2*optimizer%m*n + 5*n + 11*optimizer%m*optimizer%m + 8*optimizer%m
244 : ALLOCATE (optimizer%kind_of_bound(n), optimizer%i_work_array(3*n), &
245 260 : optimizer%isave(44))
246 : ALLOCATE (optimizer%x(n), optimizer%lower_bound(n), &
247 : optimizer%upper_bound(n), optimizer%gradient(n), &
248 416 : optimizer%dsave(29), optimizer%work_array(lenwa))
249 39013 : optimizer%x = x0
250 52 : optimizer%task = 'START'
251 116935 : optimizer%i_work_array = 0
252 2340 : optimizer%isave = 0
253 39013 : optimizer%lower_bound = 0.0_dp
254 39013 : optimizer%upper_bound = 0.0_dp
255 39013 : optimizer%gradient = 0.0_dp
256 1560 : optimizer%dsave = 0.0_dp
257 702772 : optimizer%work_array = 0.0_dp
258 52 : IF (PRESENT(wanted_relative_f_delta)) THEN
259 52 : optimizer%wanted_relative_f_delta = wanted_relative_f_delta
260 : END IF
261 52 : IF (PRESENT(wanted_projected_gradient)) THEN
262 52 : optimizer%wanted_projected_gradient = wanted_projected_gradient
263 : END IF
264 39013 : optimizer%kind_of_bound = 0
265 52 : IF (PRESENT(kind_of_bound)) optimizer%kind_of_bound = kind_of_bound
266 52 : IF (PRESENT(lower_bound)) optimizer%lower_bound = lower_bound
267 52 : IF (PRESENT(upper_bound)) optimizer%upper_bound = upper_bound
268 52 : IF (PRESENT(trust_radius)) optimizer%trust_radius = trust_radius
269 :
270 52 : CALL cp_opt_gopt_setulb(optimizer)
271 : ELSE
272 : NULLIFY ( &
273 52 : optimizer%kind_of_bound, optimizer%i_work_array, optimizer%isave, &
274 52 : optimizer%lower_bound, optimizer%upper_bound, optimizer%gradient, &
275 52 : optimizer%dsave, optimizer%work_array)
276 156 : ALLOCATE (optimizer%x(n))
277 39013 : optimizer%x(:) = 0.0_dp
278 104 : ALLOCATE (optimizer%gradient(n))
279 39013 : optimizer%gradient(:) = 0.0_dp
280 : END IF
281 155948 : CALL optimizer%para_env%bcast(optimizer%x, optimizer%master)
282 104 : optimizer%status = 0
283 :
284 104 : CALL timestop(handle)
285 :
286 104 : END SUBROUTINE cp_opt_gopt_create
287 :
288 : ! **************************************************************************************************
289 : !> \brief releases the optimizer (see doc/ReferenceCounting.html)
290 : !> \param optimizer the object that should be released
291 : !> \par History
292 : !> 02.2002 created [fawzi]
293 : !> 09.2003 dealloc_ref->release [fawzi]
294 : !> \author Fawzi Mohamed
295 : ! **************************************************************************************************
296 104 : SUBROUTINE cp_opt_gopt_release(optimizer)
297 : TYPE(cp_lbfgs_opt_gopt_type), INTENT(INOUT) :: optimizer
298 :
299 : CHARACTER(len=*), PARAMETER :: routineN = 'cp_opt_gopt_release'
300 :
301 : INTEGER :: handle
302 :
303 104 : CALL timeset(routineN, handle)
304 :
305 104 : IF (ASSOCIATED(optimizer%kind_of_bound)) THEN
306 52 : DEALLOCATE (optimizer%kind_of_bound)
307 : END IF
308 104 : IF (ASSOCIATED(optimizer%i_work_array)) THEN
309 52 : DEALLOCATE (optimizer%i_work_array)
310 : END IF
311 104 : IF (ASSOCIATED(optimizer%isave)) THEN
312 52 : DEALLOCATE (optimizer%isave)
313 : END IF
314 104 : IF (ASSOCIATED(optimizer%x)) THEN
315 104 : DEALLOCATE (optimizer%x)
316 : END IF
317 104 : IF (ASSOCIATED(optimizer%lower_bound)) THEN
318 52 : DEALLOCATE (optimizer%lower_bound)
319 : END IF
320 104 : IF (ASSOCIATED(optimizer%upper_bound)) THEN
321 52 : DEALLOCATE (optimizer%upper_bound)
322 : END IF
323 104 : IF (ASSOCIATED(optimizer%gradient)) THEN
324 104 : DEALLOCATE (optimizer%gradient)
325 : END IF
326 104 : IF (ASSOCIATED(optimizer%dsave)) THEN
327 52 : DEALLOCATE (optimizer%dsave)
328 : END IF
329 104 : IF (ASSOCIATED(optimizer%work_array)) THEN
330 52 : DEALLOCATE (optimizer%work_array)
331 : END IF
332 104 : CALL mp_para_env_release(optimizer%para_env)
333 104 : CALL gopt_f_release(optimizer%obj_funct)
334 :
335 104 : CALL timestop(handle)
336 104 : END SUBROUTINE cp_opt_gopt_release
337 :
338 : ! **************************************************************************************************
339 : !> \brief does one optimization step
340 : !> \param optimizer ...
341 : !> \param n_iter ...
342 : !> \param f ...
343 : !> \param last_f ...
344 : !> \param projected_gradient ...
345 : !> \param converged ...
346 : !> \param geo_section ...
347 : !> \param force_env ...
348 : !> \param gopt_param ...
349 : !> \par History
350 : !> 01.2020 modified [pcazade]
351 : !> \author Fawzi Mohamed
352 : !> @version 2.2002
353 : !> \note
354 : !> use directly mainlb in place of setulb ??
355 : ! **************************************************************************************************
356 3044 : SUBROUTINE cp_opt_gopt_step(optimizer, n_iter, f, last_f, &
357 : projected_gradient, converged, geo_section, force_env, &
358 : gopt_param)
359 : TYPE(cp_lbfgs_opt_gopt_type), INTENT(INOUT) :: optimizer
360 : INTEGER, INTENT(out), OPTIONAL :: n_iter
361 : REAL(kind=dp), INTENT(out), OPTIONAL :: f, last_f, projected_gradient
362 : LOGICAL, INTENT(out), OPTIONAL :: converged
363 : TYPE(section_vals_type), POINTER :: geo_section
364 : TYPE(force_env_type), POINTER :: force_env
365 : TYPE(gopt_param_type), POINTER :: gopt_param
366 :
367 : CHARACTER(len=*), PARAMETER :: routineN = 'cp_opt_gopt_step'
368 :
369 : CHARACTER(LEN=5) :: wildcard
370 : INTEGER :: dataunit, handle, its
371 : LOGICAL :: conv, is_master, just_entered
372 : REAL(KIND=dp) :: t_diff, t_now, t_old
373 3044 : REAL(KIND=dp), DIMENSION(:), POINTER :: xold
374 : TYPE(cp_logger_type), POINTER :: logger
375 : TYPE(cp_subsys_type), POINTER :: subsys
376 :
377 3044 : NULLIFY (logger, xold)
378 6088 : logger => cp_get_default_logger()
379 3044 : CALL timeset(routineN, handle)
380 3044 : just_entered = .TRUE.
381 3044 : is_master = optimizer%master == optimizer%para_env%mepos
382 3044 : IF (PRESENT(converged)) converged = optimizer%status == 4
383 9132 : ALLOCATE (xold(SIZE(optimizer%x)))
384 :
385 : ! collecting subsys
386 3044 : CALL force_env_get(force_env, subsys=subsys)
387 :
388 : ! applies rotation matrices to coordinates
389 3044 : CALL gopt_f_project_coord(optimizer%obj_funct, optimizer%x)
390 :
391 1835300 : xold = optimizer%x
392 3044 : t_old = m_walltime()
393 :
394 3044 : IF (optimizer%status >= 4) THEN
395 0 : CPWARN("status>=4, trying to restart")
396 0 : optimizer%status = 0
397 : dataunit = cp_print_key_unit_nr(logger, geo_section, &
398 0 : "PRINT%PROGRAM_RUN_INFO", extension=".geoLog")
399 0 : IF (is_master) THEN
400 0 : optimizer%task = 'START'
401 0 : CALL cp_opt_gopt_setulb(optimizer, spgr=optimizer%obj_funct%spgr, iwunit=dataunit)
402 : END IF
403 : CALL cp_print_key_finished_output(dataunit, logger, geo_section, &
404 0 : "PRINT%PROGRAM_RUN_INFO")
405 : END IF
406 :
407 : DO
408 : dataunit = cp_print_key_unit_nr(logger, geo_section, &
409 9608 : "PRINT%PROGRAM_RUN_INFO", extension=".geoLog")
410 9608 : ifMaster: IF (is_master) THEN
411 4804 : IF (optimizer%task(1:7) == 'RESTART') THEN
412 : ! restart the optimizer
413 0 : optimizer%status = 0
414 0 : optimizer%task = 'START'
415 : ! applies rotation matrices to coordinates and forces
416 0 : CALL gopt_f_project_coord(optimizer%obj_funct, optimizer%x)
417 0 : CALL gopt_f_project_vector(optimizer%obj_funct, optimizer%gradient)
418 0 : CALL cp_opt_gopt_setulb(optimizer, spgr=optimizer%obj_funct%spgr, iwunit=dataunit)
419 0 : CALL gopt_f_project_coord(optimizer%obj_funct, optimizer%x)
420 0 : CALL gopt_f_project_vector(optimizer%obj_funct, optimizer%gradient)
421 : END IF
422 4804 : IF (optimizer%task(1:2) == 'FG') THEN
423 1811 : IF (optimizer%isave(36) > optimizer%max_f_per_iter) THEN
424 0 : optimizer%task = 'STOP: CPU, hit max f eval in iter'
425 0 : optimizer%status = 5 ! anormal exit
426 0 : CALL cp_opt_gopt_setulb(optimizer, spgr=optimizer%obj_funct%spgr, iwunit=dataunit)
427 : ELSE
428 1811 : optimizer%status = 1
429 : END IF
430 2993 : ELSE IF (optimizer%task(1:5) == 'NEW_X') THEN
431 2992 : IF (just_entered) THEN
432 1471 : optimizer%status = 2
433 : ! applies rotation matrices to coordinates and forces
434 1471 : CALL gopt_f_project_coord(optimizer%obj_funct, optimizer%x)
435 1471 : CALL gopt_f_project_vector(optimizer%obj_funct, optimizer%gradient)
436 1471 : CALL cp_opt_gopt_setulb(optimizer, spgr=optimizer%obj_funct%spgr, iwunit=dataunit)
437 1471 : CALL gopt_f_project_coord(optimizer%obj_funct, optimizer%x)
438 1471 : CALL gopt_f_project_vector(optimizer%obj_funct, optimizer%gradient)
439 : ELSE
440 : ! applies rotation matrices to coordinates and forces
441 1521 : CALL gopt_f_project_coord(optimizer%obj_funct, optimizer%x)
442 1521 : CALL gopt_f_project_vector(optimizer%obj_funct, optimizer%gradient)
443 1521 : optimizer%status = 3
444 : END IF
445 1 : ELSE IF (optimizer%task(1:4) == 'CONV') THEN
446 1 : optimizer%status = 4
447 0 : ELSE IF (optimizer%task(1:4) == 'STOP') THEN
448 0 : optimizer%status = 5
449 0 : CPWARN("task became stop in an unknown way")
450 0 : ELSE IF (optimizer%task(1:5) == 'ERROR') THEN
451 0 : optimizer%status = 5
452 : ELSE
453 0 : CPWARN("unknown task '"//optimizer%task//"'")
454 : END IF
455 : END IF ifMaster
456 : CALL cp_print_key_finished_output(dataunit, logger, geo_section, &
457 9608 : "PRINT%PROGRAM_RUN_INFO")
458 9608 : CALL optimizer%para_env%bcast(optimizer%status, optimizer%master)
459 : ! Dump info
460 9608 : IF (optimizer%status == 3) THEN
461 3042 : its = 0
462 3042 : IF (is_master) THEN
463 : ! Iteration level is taken into account in the optimizer external loop
464 1521 : its = optimizer%isave(30)
465 : END IF
466 : END IF
467 : !
468 3622 : SELECT CASE (optimizer%status)
469 : CASE (1)
470 : !op=1 evaluate f and g
471 : CALL cp_eval_at(optimizer%obj_funct, x=optimizer%x, &
472 : f=optimizer%f, &
473 : gradient=optimizer%gradient, &
474 3622 : master=optimizer%master, para_env=optimizer%para_env)
475 : ! do not use keywords?
476 : dataunit = cp_print_key_unit_nr(logger, geo_section, &
477 3622 : "PRINT%PROGRAM_RUN_INFO", extension=".geoLog")
478 3622 : IF (is_master) THEN
479 : ! applies rotation matrices to coordinates and forces
480 1811 : CALL gopt_f_project_coord(optimizer%obj_funct, optimizer%x)
481 1811 : CALL gopt_f_project_vector(optimizer%obj_funct, optimizer%gradient)
482 1811 : CALL cp_opt_gopt_setulb(optimizer, spgr=optimizer%obj_funct%spgr, iwunit=dataunit)
483 1811 : CALL gopt_f_project_coord(optimizer%obj_funct, optimizer%x)
484 1811 : CALL gopt_f_project_vector(optimizer%obj_funct, optimizer%gradient)
485 : END IF
486 : CALL cp_print_key_finished_output(dataunit, logger, geo_section, &
487 3622 : "PRINT%PROGRAM_RUN_INFO")
488 4650358 : CALL optimizer%para_env%bcast(optimizer%x, optimizer%master)
489 : CASE (2)
490 : !op=2 begin new iter
491 3511658 : CALL optimizer%para_env%bcast(optimizer%x, optimizer%master)
492 2942 : t_old = m_walltime()
493 : CASE (3)
494 : !op=3 ended iter
495 3042 : wildcard = "LBFGS"
496 : dataunit = cp_print_key_unit_nr(logger, geo_section, &
497 3042 : "PRINT%PROGRAM_RUN_INFO", extension=".geoLog")
498 3042 : IF (is_master) its = optimizer%isave(30)
499 3042 : CALL optimizer%para_env%bcast(its, optimizer%master)
500 :
501 : ! Some IO and Convergence check
502 3042 : t_now = m_walltime()
503 3042 : t_diff = t_now - t_old
504 3042 : t_old = t_now
505 : CALL gopt_f_io(optimizer%obj_funct, force_env, force_env%root_section, &
506 : its, optimizer%f, dataunit, optimizer%eold, optimizer%emin, wildcard, gopt_param, &
507 1835262 : SIZE(optimizer%x), optimizer%x - xold, optimizer%gradient, conv, used_time=t_diff)
508 3042 : CALL optimizer%para_env%bcast(conv, optimizer%master)
509 : CALL cp_print_key_finished_output(dataunit, logger, geo_section, &
510 3042 : "PRINT%PROGRAM_RUN_INFO")
511 3042 : optimizer%eold = optimizer%f
512 3042 : optimizer%emin = MIN(optimizer%emin, optimizer%eold)
513 1835262 : xold = optimizer%x
514 3042 : IF (PRESENT(converged)) converged = conv
515 2 : EXIT
516 : CASE (4)
517 : !op=4 (convergence - normal exit)
518 : ! Specific L-BFGS convergence criteria.. overrides the convergence criteria on
519 : ! stepsize and gradients
520 : dataunit = cp_print_key_unit_nr(logger, geo_section, &
521 2 : "PRINT%PROGRAM_RUN_INFO", extension=".geoLog")
522 2 : IF (dataunit > 0) THEN
523 1 : WRITE (dataunit, '(T2,A)') ""
524 1 : WRITE (dataunit, '(T2,A)') "************************************************"
525 1 : WRITE (dataunit, '(T2,A)') "* Specific L-BFGS convergence criteria *"
526 1 : WRITE (dataunit, '(T2,A)') "* WANTED_PROJ_GRADIENT and WANTED_REL_F_ERROR *"
527 1 : WRITE (dataunit, '(T2,A)') "* satisfied .... run CONVERGED! *"
528 1 : WRITE (dataunit, '(T2,A)') "* * * * *"
529 1 : WRITE (dataunit, '(T2,A)') "* General convergence criteria on stepsize and *"
530 1 : WRITE (dataunit, '(T2,A)') "* gradients may or may not have been satisfied *"
531 1 : WRITE (dataunit, '(T2,A)') "* yet; if unsatisfactory, try tightening the *"
532 1 : WRITE (dataunit, '(T2,A)') "* L-BFGS convergence criteria and restart run. *"
533 1 : WRITE (dataunit, '(T2,A)') "************************************************"
534 1 : WRITE (dataunit, '(T2,A)') ""
535 : END IF
536 : CALL cp_print_key_finished_output(dataunit, logger, geo_section, &
537 2 : "PRINT%PROGRAM_RUN_INFO")
538 2 : IF (PRESENT(converged)) converged = .TRUE.
539 0 : EXIT
540 : CASE (5)
541 : ! Restore the last accepted point; a failed FG request may leave x at a trial point.
542 0 : CALL optimizer%para_env%bcast(optimizer%task, optimizer%master)
543 0 : optimizer%x = xold
544 : CALL cp_eval_at(optimizer%obj_funct, x=optimizer%x, &
545 : f=optimizer%f, gradient=optimizer%gradient, &
546 0 : master=optimizer%master, para_env=optimizer%para_env)
547 0 : IF (PRESENT(converged)) converged = .FALSE.
548 0 : EXIT
549 : CASE (6)
550 : ! deallocated
551 0 : CPABORT("step on a deallocated opt structure ")
552 : CASE default
553 : CALL cp_abort(__LOCATION__, &
554 0 : "unknown status "//cp_to_string(optimizer%status))
555 0 : optimizer%status = 5
556 9608 : EXIT
557 : END SELECT
558 6564 : IF (optimizer%status == 1 .AND. just_entered) THEN
559 102 : optimizer%eold = optimizer%f
560 102 : optimizer%emin = optimizer%eold
561 : END IF
562 : just_entered = .FALSE.
563 : END DO
564 :
565 3667556 : CALL optimizer%para_env%bcast(optimizer%x, optimizer%master)
566 : CALL cp_opt_gopt_bcast_res(optimizer, &
567 : n_iter=optimizer%n_iter, &
568 : f=optimizer%f, last_f=optimizer%last_f, &
569 3044 : projected_gradient=optimizer%projected_gradient)
570 :
571 3044 : DEALLOCATE (xold)
572 3044 : IF (PRESENT(f)) f = optimizer%f
573 3044 : IF (PRESENT(last_f)) last_f = optimizer%last_f
574 3044 : IF (PRESENT(projected_gradient)) projected_gradient = optimizer%projected_gradient
575 3044 : IF (PRESENT(n_iter)) n_iter = optimizer%n_iter
576 3044 : CALL timestop(handle)
577 :
578 3044 : END SUBROUTINE cp_opt_gopt_step
579 :
580 : ! **************************************************************************************************
581 : !> \brief returns the results (and broadcasts them)
582 : !> \param optimizer the optimizer object the info is taken from
583 : !> \param n_iter the number of iterations
584 : !> \param f the actual value of the objective function (f)
585 : !> \param last_f the last value of f
586 : !> \param projected_gradient the infinity norm of the projected gradient
587 : !> \par History
588 : !> none
589 : !> \author Fawzi Mohamed
590 : !> @version 2.2002
591 : !> \note
592 : !> private routine
593 : ! **************************************************************************************************
594 3044 : SUBROUTINE cp_opt_gopt_bcast_res(optimizer, n_iter, f, last_f, &
595 : projected_gradient)
596 : TYPE(cp_lbfgs_opt_gopt_type), INTENT(IN) :: optimizer
597 : INTEGER, INTENT(out), OPTIONAL :: n_iter
598 : REAL(kind=dp), INTENT(inout), OPTIONAL :: f, last_f, projected_gradient
599 :
600 : REAL(kind=dp), DIMENSION(4) :: results
601 :
602 3044 : IF (optimizer%master == optimizer%para_env%mepos) THEN
603 : results = [REAL(optimizer%isave(30), kind=dp), &
604 7610 : optimizer%f, optimizer%dsave(2), optimizer%dsave(13)]
605 : END IF
606 3044 : CALL optimizer%para_env%bcast(results, optimizer%master)
607 3044 : IF (PRESENT(n_iter)) n_iter = NINT(results(1))
608 3044 : IF (PRESENT(f)) f = results(2)
609 3044 : IF (PRESENT(last_f)) last_f = results(3)
610 3044 : IF (PRESENT(projected_gradient)) projected_gradient = results(4)
611 :
612 3044 : END SUBROUTINE cp_opt_gopt_bcast_res
613 :
614 : ! **************************************************************************************************
615 : !> \brief goes to the next optimal point (after an optimizer iteration)
616 : !> returns true if converged
617 : !> \param optimizer the optimizer that goes to the next point
618 : !> \param n_iter ...
619 : !> \param f ...
620 : !> \param last_f ...
621 : !> \param projected_gradient ...
622 : !> \param converged ...
623 : !> \param geo_section ...
624 : !> \param force_env ...
625 : !> \param gopt_param ...
626 : !> \return ...
627 : !> \par History
628 : !> 01.2020 modified [pcazade]
629 : !> \author Fawzi Mohamed
630 : !> @version 2.2002
631 : !> \note
632 : !> if you deactivate convergence control it returns never false
633 : ! **************************************************************************************************
634 3044 : FUNCTION cp_opt_gopt_next(optimizer, n_iter, f, last_f, &
635 : projected_gradient, converged, geo_section, force_env, &
636 : gopt_param) RESULT(res)
637 : TYPE(cp_lbfgs_opt_gopt_type), INTENT(INOUT) :: optimizer
638 : INTEGER, INTENT(out), OPTIONAL :: n_iter
639 : REAL(kind=dp), INTENT(out), OPTIONAL :: f, last_f, projected_gradient
640 : LOGICAL, INTENT(out) :: converged
641 : TYPE(section_vals_type), POINTER :: geo_section
642 : TYPE(force_env_type), POINTER :: force_env
643 : TYPE(gopt_param_type), POINTER :: gopt_param
644 : LOGICAL :: res
645 :
646 : CALL cp_opt_gopt_step(optimizer, n_iter=n_iter, f=f, &
647 : last_f=last_f, projected_gradient=projected_gradient, &
648 : converged=converged, geo_section=geo_section, &
649 3044 : force_env=force_env, gopt_param=gopt_param)
650 3044 : res = (optimizer%status < 4) .AND. .NOT. converged
651 :
652 3044 : END FUNCTION cp_opt_gopt_next
653 :
654 : ! **************************************************************************************************
655 : !> \brief stops the optimization
656 : !> \param optimizer ...
657 : !> \par History
658 : !> none
659 : !> \author Fawzi Mohamed
660 : !> @version 2.2002
661 : ! **************************************************************************************************
662 0 : SUBROUTINE cp_opt_gopt_stop(optimizer)
663 : TYPE(cp_lbfgs_opt_gopt_type), INTENT(INOUT) :: optimizer
664 :
665 0 : optimizer%task = 'STOPPED on user request'
666 0 : optimizer%status = 4 ! normal exit
667 0 : IF (optimizer%master == optimizer%para_env%mepos) THEN
668 0 : CALL cp_opt_gopt_setulb(optimizer)
669 : END IF
670 :
671 0 : END SUBROUTINE cp_opt_gopt_stop
672 :
673 0 : END MODULE cp_lbfgs_optimizer_gopt
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