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gopt_f_methods.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief contains a functional that calculates the energy and its derivatives
10!> for the geometry optimizer
11!> \par History
12!> none
13! **************************************************************************************************
14MODULE gopt_f_methods
15 USE atomic_kind_list_types, ONLY: atomic_kind_list_type
16 USE atomic_kind_types, ONLY: atomic_kind_type, &
17 get_atomic_kind_set
18 USE cell_methods, ONLY: cell_create, &
19 init_cell
20 USE cell_types, ONLY: cell_copy, &
21 cell_release, &
22 cell_type, &
23 real_to_scaled, &
24 scaled_to_real
25 USE cp_log_handling, ONLY: cp_to_string
26 USE cp_subsys_types, ONLY: cp_subsys_get, &
27 cp_subsys_set, &
28 cp_subsys_type, &
29 pack_subsys_particles
30 USE cp_units, ONLY: cp_unit_from_cp2k
31 USE dimer_types, ONLY: dimer_env_type
32 USE dimer_utils, ONLY: update_dimer_vec
33 USE distribution_1d_types, ONLY: distribution_1d_type
34 USE force_env_types, ONLY: force_env_get, &
35 force_env_get_natom, &
36 force_env_get_nparticle, &
37 force_env_type, &
38 use_qmmm, &
39 use_qmmmx
40 USE gopt_f_types, ONLY: gopt_f_type
41 USE gopt_param_types, ONLY: gopt_param_type
42 USE input_constants, ONLY: default_cell_direct_id, &
43 default_cell_geo_opt_id, &
44 default_cell_md_id, &
45 default_cell_method_id, &
46 default_minimization_method_id, &
47 default_shellcore_method_id, &
48 default_ts_method_id, &
49 fix_none
50 USE input_cp2k_restarts, ONLY: write_restart
51 USE input_section_types, ONLY: section_vals_type, &
52 section_vals_val_get
53 USE kinds, ONLY: default_string_length, &
54 dp, &
55 int_8
56 USE machine, ONLY: m_flush
57 USE md_energies, ONLY: sample_memory
58 USE message_passing, ONLY: mp_para_env_type
59 USE motion_utils, ONLY: write_simulation_cell, &
60 write_stress_tensor, &
61 write_trajectory
62 USE particle_list_types, ONLY: particle_list_type
63 USE particle_methods, ONLY: write_structure_data
64 USE particle_types, ONLY: particle_type
65 USE qmmm_util, ONLY: apply_qmmm_translate
66 USE qmmmx_util, ONLY: apply_qmmmx_translate
67 USE virial_methods, ONLY: virial_evaluate
68 USE virial_types, ONLY: virial_type
69#include "../base/base_uses.f90"
70
71 IMPLICIT NONE
72 PRIVATE
73
74
75! **************************************************************************************************
76!> \brief evaluate the potential energy and its gradients using an array
77!> with same dimension as the particle_set
78!> \param gopt_env the geometry optimization environment
79!> \param x the position where the function should be evaluated
80!> \param f the function value
81!> \param gradient the value of its gradient
82!> \par History
83!> none
84!> \author Teodoro Laino [tlaino] - University of Zurich - 01.2008
85! **************************************************************************************************
86INTERFACE
87
88 SUBROUTINE cp_eval_at(gopt_env, x, f, gradient, master, &
89 final_evaluation, para_env)
90
91 USE message_passing, ONLY: mp_para_env_type
92 USE gopt_f_types, ONLY: gopt_f_type
93 USE kinds, ONLY: dp
94
95 TYPE(gopt_f_type), POINTER :: gopt_env
96 REAL(KIND=dp), DIMENSION(:), POINTER :: x
97 REAL(KIND=dp), INTENT(out), OPTIONAL :: f
98 REAL(KIND=dp), DIMENSION(:), OPTIONAL, &
99 POINTER :: gradient
100 INTEGER, INTENT(IN) :: master
101 LOGICAL, INTENT(IN), OPTIONAL :: final_evaluation
102 TYPE(mp_para_env_type), POINTER :: para_env
103
104 END SUBROUTINE cp_eval_at
105
106END INTERFACE
107
108 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
109 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'gopt_f_methods'
110
111 PUBLIC :: gopt_f_create_x0, &
112 print_geo_opt_header, print_geo_opt_nc, &
113 gopt_f_io_init, gopt_f_io, gopt_f_io_finalize, gopt_f_ii, &
114 apply_cell_change
115
116CONTAINS
117
118! **************************************************************************************************
119!> \brief returns the value of the parameters for the actual configuration
120!> \param gopt_env the geometry optimization environment you want the info about
121!> x0: the parameter vector (is allocated by this routine)
122!> \param x0 ...
123!> \par History
124!> - Cell optimization revised (06.11.2012,MK)
125! **************************************************************************************************
126 SUBROUTINE gopt_f_create_x0(gopt_env, x0)
127
128 TYPE(gopt_f_type), POINTER :: gopt_env
129 REAL(kind=dp), DIMENSION(:), POINTER :: x0
130
131 INTEGER :: i, idg, j, nparticle
132 TYPE(cell_type), POINTER :: cell
133 TYPE(cp_subsys_type), POINTER :: subsys
134
135 NULLIFY (cell)
136 NULLIFY (subsys)
137
138 SELECT CASE (gopt_env%type_id)
139 CASE (default_minimization_method_id, default_ts_method_id)
140 CALL force_env_get(gopt_env%force_env, subsys=subsys)
141 ! before starting we handle the case of translating coordinates (QM/MM)
142 IF (gopt_env%force_env%in_use == use_qmmm) &
143 CALL apply_qmmm_translate(gopt_env%force_env%qmmm_env)
144 IF (gopt_env%force_env%in_use == use_qmmmx) &
145 CALL apply_qmmmx_translate(gopt_env%force_env%qmmmx_env)
146 nparticle = force_env_get_nparticle(gopt_env%force_env)
147 ALLOCATE (x0(3*nparticle))
148 CALL pack_subsys_particles(subsys=subsys, r=x0)
149 CASE (default_cell_method_id)
150 SELECT CASE (gopt_env%cell_method_id)
151 CASE (default_cell_direct_id)
152 CALL force_env_get(gopt_env%force_env, subsys=subsys, cell=cell)
153 ! Store reference cell
154 gopt_env%h_ref = cell%hmat
155 ! before starting we handle the case of translating coordinates (QM/MM)
156 IF (gopt_env%force_env%in_use == use_qmmm) &
157 CALL apply_qmmm_translate(gopt_env%force_env%qmmm_env)
158 IF (gopt_env%force_env%in_use == use_qmmmx) &
159 CALL apply_qmmmx_translate(gopt_env%force_env%qmmmx_env)
160 nparticle = force_env_get_nparticle(gopt_env%force_env)
161 ALLOCATE (x0(3*nparticle + 6))
162 CALL pack_subsys_particles(subsys=subsys, r=x0)
163 idg = 3*nparticle
164 DO i = 1, 3
165 DO j = 1, i
166 idg = idg + 1
167 x0(idg) = cell%hmat(j, i)
168 END DO
169 END DO
170 CASE (default_cell_geo_opt_id, default_cell_md_id)
171 CALL force_env_get(gopt_env%force_env, cell=cell)
172 ALLOCATE (x0(6))
173 idg = 0
174 DO i = 1, 3
175 DO j = 1, i
176 idg = idg + 1
177 x0(idg) = cell%hmat(j, i)
178 END DO
179 END DO
180 CASE DEFAULT
181 cpabort("")
182 END SELECT
183 CASE DEFAULT
184 cpabort("")
185 END SELECT
186
187 END SUBROUTINE gopt_f_create_x0
188
189! **************************************************************************************************
190!> \brief Prints iteration step of the optimization procedure on screen
191!> \param its ...
192!> \param output_unit ...
193!> \author Teodoro Laino [tlaino] - University of Zurich - 03.2008
194! **************************************************************************************************
195 SUBROUTINE gopt_f_ii(its, output_unit)
196
197 INTEGER, INTENT(IN) :: its, output_unit
198
199 IF (output_unit > 0) THEN
200 WRITE (unit=output_unit, fmt="(/,T2,26('-'))")
201 WRITE (unit=output_unit, fmt="(T2,A,I6)") "OPTIMIZATION STEP: ", its
202 WRITE (unit=output_unit, fmt="(T2,26('-'))")
203 CALL m_flush(output_unit)
204 END IF
205
206 END SUBROUTINE gopt_f_ii
207
208! **************************************************************************************************
209!> \brief Handles the Output during an optimization run
210!> \param gopt_env ...
211!> \param output_unit ...
212!> \param opt_energy ...
213!> \param wildcard ...
214!> \param its ...
215!> \param used_time ...
216!> \author Teodoro Laino [tlaino] - University of Zurich - 03.2008
217! **************************************************************************************************
218 SUBROUTINE gopt_f_io_init(gopt_env, output_unit, opt_energy, wildcard, its, used_time)
219 TYPE(gopt_f_type), POINTER :: gopt_env
220 INTEGER, INTENT(IN) :: output_unit
221 REAL(kind=dp) :: opt_energy
222 CHARACTER(LEN=5) :: wildcard
223 INTEGER, INTENT(IN) :: its
224 REAL(kind=dp) :: used_time
225
226 REAL(kind=dp) :: pres_int
227
228 SELECT CASE (gopt_env%type_id)
229 CASE (default_ts_method_id, default_minimization_method_id)
230 ! Geometry Optimization (Minimization and Transition State Search)
231 IF (.NOT. gopt_env%dimer_rotation) THEN
232 CALL write_cycle_infos(output_unit, it=its, etot=opt_energy, wildcard=wildcard, &
233 used_time=used_time)
234 ELSE
235 CALL write_rot_cycle_infos(output_unit, it=its, etot=opt_energy, dimer_env=gopt_env%dimer_env, &
236 wildcard=wildcard, used_time=used_time)
237 END IF
238 CASE (default_cell_method_id)
239 ! Cell Optimization
240 pres_int = gopt_env%cell_env%pres_int
241 CALL write_cycle_infos(output_unit, it=its, etot=opt_energy, pres_int=pres_int, wildcard=wildcard, &
242 used_time=used_time)
243 CASE (default_shellcore_method_id)
244 CALL write_cycle_infos(output_unit, it=its, etot=opt_energy, wildcard=wildcard, &
245 used_time=used_time)
246 END SELECT
247
248 END SUBROUTINE gopt_f_io_init
249
250! **************************************************************************************************
251!> \brief Handles the Output during an optimization run
252!> \param gopt_env ...
253!> \param force_env ...
254!> \param root_section ...
255!> \param its ...
256!> \param opt_energy ...
257!> \param output_unit ...
258!> \param eold ...
259!> \param emin ...
260!> \param wildcard ...
261!> \param gopt_param ...
262!> \param ndf ...
263!> \param dx ...
264!> \param xi ...
265!> \param conv ...
266!> \param pred ...
267!> \param rat ...
268!> \param step ...
269!> \param rad ...
270!> \param used_time ...
271!> \author Teodoro Laino [tlaino] - University of Zurich - 03.2008
272! **************************************************************************************************
273 SUBROUTINE gopt_f_io(gopt_env, force_env, root_section, its, opt_energy, &
274 output_unit, eold, emin, wildcard, gopt_param, ndf, dx, xi, conv, pred, rat, &
275 step, rad, used_time)
276 TYPE(gopt_f_type), POINTER :: gopt_env
277 TYPE(force_env_type), POINTER :: force_env
278 TYPE(section_vals_type), POINTER :: root_section
279 INTEGER, INTENT(IN) :: its
280 REAL(kind=dp), INTENT(IN) :: opt_energy
281 INTEGER, INTENT(IN) :: output_unit
282 REAL(kind=dp) :: eold, emin
283 CHARACTER(LEN=5) :: wildcard
284 TYPE(gopt_param_type), POINTER :: gopt_param
285 INTEGER, INTENT(IN), OPTIONAL :: ndf
286 REAL(kind=dp), DIMENSION(:), INTENT(IN), OPTIONAL :: dx
287 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: xi
288 LOGICAL, OPTIONAL :: conv
289 REAL(kind=dp), INTENT(IN), OPTIONAL :: pred, rat, step, rad
290 REAL(kind=dp) :: used_time
291
292 INTEGER(KIND=int_8) :: max_memory
293 LOGICAL :: print_memory
294 REAL(kind=dp) :: pres_diff, pres_diff_constr, pres_int, &
295 pres_tol
296 TYPE(mp_para_env_type), POINTER :: para_env
297
298 NULLIFY (para_env)
299 CALL section_vals_val_get(gopt_env%motion_section, "PRINT%MEMORY_INFO", l_val=print_memory)
300 max_memory = 0
301 IF (print_memory) THEN
302 CALL force_env_get(force_env, para_env=para_env)
303 max_memory = sample_memory(para_env)
304 END IF
305
306 SELECT CASE (gopt_env%type_id)
307 CASE (default_ts_method_id, default_minimization_method_id)
308 ! Geometry Optimization (Minimization and Transition State Search)
309 IF (.NOT. gopt_env%dimer_rotation) THEN
310 CALL geo_opt_io(force_env=force_env, root_section=root_section, &
311 motion_section=gopt_env%motion_section, its=its, opt_energy=opt_energy)
312 CALL write_cycle_infos(output_unit, its, etot=opt_energy, ediff=opt_energy - eold, &
313 pred=pred, rat=rat, step=step, rad=rad, emin=emin, wildcard=wildcard, used_time=used_time)
314 ! Possibly check convergence
315 IF (PRESENT(conv)) THEN
316 cpassert(PRESENT(ndf))
317 cpassert(PRESENT(dx))
318 cpassert(PRESENT(xi))
319 CALL check_converg(ndf, dx, xi, output_unit, conv, gopt_param, max_memory)
320 END IF
321 ELSE
322 CALL update_dimer_vec(gopt_env%dimer_env, gopt_env%motion_section)
323 CALL write_restart(force_env=force_env, root_section=root_section)
324 CALL write_rot_cycle_infos(output_unit, its, opt_energy, opt_energy - eold, emin, gopt_env%dimer_env, &
325 used_time=used_time, wildcard=wildcard)
326 ! Possibly check convergence
327 IF (PRESENT(conv)) THEN
328 cpassert(ASSOCIATED(gopt_env%dimer_env))
329 CALL check_rot_conv(gopt_env%dimer_env, output_unit, conv)
330 END IF
331 END IF
332 CASE (default_cell_method_id)
333 ! Cell Optimization
334 pres_diff = gopt_env%cell_env%pres_int - gopt_env%cell_env%pres_ext
335 pres_int = gopt_env%cell_env%pres_int
336 pres_tol = gopt_env%cell_env%pres_tol
337 CALL geo_opt_io(force_env=force_env, root_section=root_section, &
338 motion_section=gopt_env%motion_section, its=its, opt_energy=opt_energy)
339 CALL write_cycle_infos(output_unit, its, etot=opt_energy, ediff=opt_energy - eold, &
340 pred=pred, rat=rat, step=step, rad=rad, emin=emin, pres_int=pres_int, wildcard=wildcard, &
341 used_time=used_time)
342 ! Possibly check convergence
343 IF (PRESENT(conv)) THEN
344 cpassert(PRESENT(ndf))
345 cpassert(PRESENT(dx))
346 cpassert(PRESENT(xi))
347 IF (gopt_env%cell_env%constraint_id == fix_none) THEN
348 CALL check_converg(ndf, dx, xi, output_unit, conv, gopt_param, max_memory, pres_diff, pres_tol)
349 ELSE
350 pres_diff_constr = gopt_env%cell_env%pres_constr - gopt_env%cell_env%pres_ext
351 CALL check_converg(ndf, dx, xi, output_unit, conv, gopt_param, max_memory, pres_diff, &
352 pres_tol, pres_diff_constr)
353 END IF
354 END IF
355 CASE (default_shellcore_method_id)
356 CALL write_cycle_infos(output_unit, its, etot=opt_energy, ediff=opt_energy - eold, &
357 pred=pred, rat=rat, step=step, rad=rad, emin=emin, wildcard=wildcard, used_time=used_time)
358 ! Possibly check convergence
359 IF (PRESENT(conv)) THEN
360 cpassert(PRESENT(ndf))
361 cpassert(PRESENT(dx))
362 cpassert(PRESENT(xi))
363 CALL check_converg(ndf, dx, xi, output_unit, conv, gopt_param, max_memory)
364 END IF
365 END SELECT
366
367 END SUBROUTINE gopt_f_io
368
369! **************************************************************************************************
370!> \brief Handles the Output at the end of an optimization run
371!> \param gopt_env ...
372!> \param force_env ...
373!> \param x0 ...
374!> \param conv ...
375!> \param its ...
376!> \param root_section ...
377!> \param para_env ...
378!> \param master ...
379!> \param output_unit ...
380!> \author Teodoro Laino [tlaino] - University of Zurich - 03.2008
381! **************************************************************************************************
382 RECURSIVE SUBROUTINE gopt_f_io_finalize(gopt_env, force_env, x0, conv, its, root_section, &
383 para_env, master, output_unit)
384 TYPE(gopt_f_type), POINTER :: gopt_env
385 TYPE(force_env_type), POINTER :: force_env
386 REAL(kind=dp), DIMENSION(:), POINTER :: x0
387 LOGICAL :: conv
388 INTEGER :: its
389 TYPE(section_vals_type), POINTER :: root_section
390 TYPE(mp_para_env_type), POINTER :: para_env
391 INTEGER, INTENT(IN) :: master, output_unit
392
393 IF (gopt_env%eval_opt_geo) THEN
394 IF (.NOT. gopt_env%dimer_rotation) THEN
395 CALL write_final_info(output_unit, conv, its, gopt_env, x0, master, &
396 para_env, force_env, gopt_env%motion_section, root_section)
397 ELSE
398 CALL update_dimer_vec(gopt_env%dimer_env, gopt_env%motion_section)
399 CALL write_restart(force_env=force_env, root_section=root_section)
400 END IF
401 END IF
402
403 END SUBROUTINE gopt_f_io_finalize
404
405! **************************************************************************************************
406!> \brief ...
407!> \param output_unit ...
408!> \param it ...
409!> \param etot ...
410!> \param ediff ...
411!> \param pred ...
412!> \param rat ...
413!> \param step ...
414!> \param rad ...
415!> \param emin ...
416!> \param pres_int ...
417!> \param wildcard ...
418!> \param used_time ...
419! **************************************************************************************************
420 SUBROUTINE write_cycle_infos(output_unit, it, etot, ediff, pred, rat, step, rad, emin, &
421 pres_int, wildcard, used_time)
422
423 INTEGER, INTENT(IN) :: output_unit, it
424 REAL(kind=dp), INTENT(IN) :: etot
425 REAL(kind=dp), INTENT(IN), OPTIONAL :: ediff, pred, rat, step, rad, emin, &
426 pres_int
427 CHARACTER(LEN=5), OPTIONAL :: wildcard
428 REAL(kind=dp), INTENT(IN) :: used_time
429
430 REAL(kind=dp) :: tmp_r1
431
432 IF (output_unit > 0) THEN
433 WRITE (unit=output_unit, fmt="(/,T2,8('-'),A,I5,1X,12('-'))") &
434 " Informations at step = ", it
435 WRITE (unit=output_unit, fmt="(T2,A,T47,A)") &
436 " Optimization Method = ", wildcard
437 WRITE (unit=output_unit, fmt="(T2,A,F20.10)") &
438 " Total Energy = ", etot
439 IF (PRESENT(pres_int)) THEN
440 tmp_r1 = cp_unit_from_cp2k(pres_int, "bar")
441 WRITE (unit=output_unit, fmt="(T2,A,F20.10)") &
442 " Internal Pressure [bar] = ", tmp_r1
443 END IF
444 IF (PRESENT(ediff)) THEN
445 WRITE (unit=output_unit, fmt="(T2,A,F20.10)") &
446 " Real energy change = ", ediff
447 END IF
448 IF (PRESENT(pred)) THEN
449 WRITE (unit=output_unit, fmt="(T2,A,F20.10)") &
450 " Predicted change in energy = ", pred
451 END IF
452 IF (PRESENT(rat)) THEN
453 WRITE (unit=output_unit, fmt="(T2,A,F20.10)") &
454 " Scaling factor = ", rat
455 END IF
456 IF (PRESENT(step)) THEN
457 WRITE (unit=output_unit, fmt="(T2,A,F20.10)") &
458 " Step size = ", step
459 END IF
460 IF (PRESENT(rad)) THEN
461 WRITE (unit=output_unit, fmt="(T2,A,F20.10)") &
462 " Trust radius = ", rad
463 END IF
464 IF (PRESENT(emin)) THEN
465 IF (etot < emin) THEN
466 WRITE (unit=output_unit, fmt="(T2,2A)") &
467 " Decrease in energy = ", &
468 " YES"
469 ELSE
470 WRITE (unit=output_unit, fmt="(T2,2A)") &
471 " Decrease in energy = ", &
472 " NO"
473 END IF
474 END IF
475 WRITE (unit=output_unit, fmt="(T2,A,F20.3)") &
476 " Used time = ", used_time
477 IF (it == 0) WRITE (unit=output_unit, fmt="(T2,51('-'))")
478 END IF
479 END SUBROUTINE write_cycle_infos
480
481! **************************************************************************************************
482!> \brief ...
483!> \param output_unit ...
484!> \param it ...
485!> \param etot ...
486!> \param ediff ...
487!> \param emin ...
488!> \param dimer_env ...
489!> \param used_time ...
490!> \param wildcard ...
491!> \date 01.2008
492!> \author Luca Bellucci and Teodoro Laino - created [tlaino]
493! **************************************************************************************************
494 SUBROUTINE write_rot_cycle_infos(output_unit, it, etot, ediff, emin, dimer_env, used_time, wildcard)
495
496 INTEGER, INTENT(IN) :: output_unit, it
497 REAL(kind=dp), INTENT(IN) :: etot
498 REAL(kind=dp), INTENT(IN), OPTIONAL :: ediff, emin
499 TYPE(dimer_env_type), POINTER :: dimer_env
500 REAL(kind=dp) :: used_time
501 CHARACTER(LEN=5), OPTIONAL :: wildcard
502
503 IF (output_unit > 0) THEN
504 WRITE (unit=output_unit, fmt="(/,T2,4('-'),A,I5,1X,5('-'))") &
505 " Informations at rotational step = ", it
506 WRITE (unit=output_unit, fmt="(T2,A,T47,A)") &
507 " Optimization Method = ", wildcard
508 WRITE (unit=output_unit, fmt="(T2,A,F20.10)") &
509 " Local Curvature = ", dimer_env%rot%curvature
510 WRITE (unit=output_unit, fmt="(T2,A,F20.10)") &
511 " Total Rotational Force = ", etot
512 IF (PRESENT(ediff)) THEN
513 WRITE (unit=output_unit, fmt="(T2,A,F20.10)") &
514 " Real Force change = ", ediff
515 END IF
516 IF (PRESENT(emin)) THEN
517 IF (etot < emin) THEN
518 WRITE (unit=output_unit, fmt="(T2,2A)") &
519 " Decrease in rotational force = ", &
520 " YES"
521 ELSE
522 WRITE (unit=output_unit, fmt="(T2,2A)") &
523 " Decrease in rotational force = ", &
524 " NO"
525 END IF
526 END IF
527 WRITE (unit=output_unit, fmt="(T2,A,F20.3)") &
528 " Used time = ", used_time
529 IF (it == 0) WRITE (unit=output_unit, fmt="(T2,51('-'))")
530 END IF
531 END SUBROUTINE write_rot_cycle_infos
532
533! **************************************************************************************************
534!> \brief ...
535!> \param ndf ...
536!> \param dr ...
537!> \param g ...
538!> \param output_unit ...
539!> \param conv ...
540!> \param gopt_param ...
541!> \param max_memory ...
542!> \param pres_diff ...
543!> \param pres_tol ...
544!> \param pres_diff_constr ...
545! **************************************************************************************************
546 SUBROUTINE check_converg(ndf, dr, g, output_unit, conv, gopt_param, max_memory, pres_diff, &
547 pres_tol, pres_diff_constr)
548
549 INTEGER, INTENT(IN) :: ndf
550 REAL(kind=dp), INTENT(IN) :: dr(ndf), g(ndf)
551 INTEGER, INTENT(IN) :: output_unit
552 LOGICAL, INTENT(OUT) :: conv
553 TYPE(gopt_param_type), POINTER :: gopt_param
554 INTEGER(KIND=int_8), INTENT(IN) :: max_memory
555 REAL(kind=dp), INTENT(IN), OPTIONAL :: pres_diff, pres_tol, pres_diff_constr
556
557 INTEGER :: indf
558 LOGICAL :: conv_dx, conv_g, conv_p, conv_rdx, &
559 conv_rg
560 REAL(kind=dp) :: dumm, dxcon, gcon, maxdum(4), rmsgcon, &
561 rmsxcon, tmp_r1
562
563 dxcon = gopt_param%max_dr
564 gcon = gopt_param%max_force
565 rmsgcon = gopt_param%rms_force
566 rmsxcon = gopt_param%rms_dr
567
568 conv = .false.
569 conv_dx = .true.
570 conv_rdx = .true.
571 conv_g = .true.
572 conv_rg = .true.
573 conv_p = .true.
574
575 dumm = 0.0_dp
576 DO indf = 1, ndf
577 IF (indf == 1) maxdum(1) = abs(dr(indf))
578 dumm = dumm + dr(indf)**2
579 IF (abs(dr(indf)) > dxcon) conv_dx = .false.
580 IF (abs(dr(indf)) > maxdum(1)) maxdum(1) = abs(dr(indf))
581 END DO
582 ! SQRT(dumm/ndf) > rmsxcon
583 IF (dumm > (rmsxcon*rmsxcon*ndf)) conv_rdx = .false.
584 maxdum(2) = sqrt(dumm/ndf)
585
586 dumm = 0.0_dp
587 DO indf = 1, ndf
588 IF (indf == 1) maxdum(3) = abs(g(indf))
589 dumm = dumm + g(indf)**2
590 IF (abs(g(indf)) > gcon) conv_g = .false.
591 IF (abs(g(indf)) > maxdum(3)) maxdum(3) = abs(g(indf))
592 END DO
593 ! SQRT(dumm/ndf) > rmsgcon
594 IF (dumm > (rmsgcon*rmsgcon*ndf)) conv_rg = .false.
595 maxdum(4) = sqrt(dumm/ndf)
596
597 IF (PRESENT(pres_diff_constr) .AND. PRESENT(pres_tol)) THEN
598 conv_p = abs(pres_diff_constr) < abs(pres_tol)
599 ELSEIF (PRESENT(pres_diff) .AND. PRESENT(pres_tol)) THEN
600 conv_p = abs(pres_diff) < abs(pres_tol)
601 END IF
602
603 IF (output_unit > 0) THEN
604 WRITE (unit=output_unit, fmt="(/,T2,A)") &
605 " Convergence check :"
606 WRITE (unit=output_unit, fmt="(T2,A,F20.10)") &
607 " Max. step size = ", maxdum(1)
608 WRITE (unit=output_unit, fmt="(T2,A,F20.10)") &
609 " Conv. limit for step size = ", dxcon
610 IF (conv_dx) THEN
611 WRITE (unit=output_unit, fmt="(T2,2A)") &
612 " Convergence in step size = ", &
613 " YES"
614 ELSE
615 WRITE (unit=output_unit, fmt="(T2,2A)") &
616 " Convergence in step size = ", &
617 " NO"
618 END IF
619 WRITE (unit=output_unit, fmt="(T2,A,F20.10)") &
620 " RMS step size = ", maxdum(2)
621 WRITE (unit=output_unit, fmt="(T2,A,F20.10)") &
622 " Conv. limit for RMS step = ", rmsxcon
623 IF (conv_rdx) THEN
624 WRITE (unit=output_unit, fmt="(T2,2A)") &
625 " Convergence in RMS step = ", &
626 " YES"
627 ELSE
628 WRITE (unit=output_unit, fmt="(T2,2A)") &
629 " Convergence in RMS step = ", &
630 " NO"
631 END IF
632 WRITE (unit=output_unit, fmt="(T2,A,F20.10)") &
633 " Max. gradient = ", maxdum(3)
634 WRITE (unit=output_unit, fmt="(T2,A,F20.10)") &
635 " Conv. limit for gradients = ", gcon
636 IF (conv_g) THEN
637 WRITE (unit=output_unit, fmt="(T2,2A)") &
638 " Conv. in gradients = ", &
639 " YES"
640 ELSE
641 WRITE (unit=output_unit, fmt="(T2,2A)") &
642 " Conv. for gradients = ", &
643 " NO"
644 END IF
645 WRITE (unit=output_unit, fmt="(T2,A,F20.10)") &
646 " RMS gradient = ", maxdum(4)
647 WRITE (unit=output_unit, fmt="(T2,A,F20.10)") &
648 " Conv. limit for RMS grad. = ", rmsgcon
649 IF (conv_rg) THEN
650 WRITE (unit=output_unit, fmt="(T2,2A)") &
651 " Conv. in RMS gradients = ", &
652 " YES"
653
654 ELSE
655 WRITE (unit=output_unit, fmt="(T2,2A)") &
656 " Conv. for gradients = ", &
657 " NO"
658 END IF
659 IF (PRESENT(pres_diff) .AND. PRESENT(pres_tol)) THEN
660 tmp_r1 = cp_unit_from_cp2k(pres_diff, "bar")
661 IF (PRESENT(pres_diff_constr)) THEN
662 WRITE (unit=output_unit, fmt="(T2,A,F20.10)") &
663 " Pressure Deviation [bar] = ", tmp_r1, &
664 " (without constraint)"
665 tmp_r1 = cp_unit_from_cp2k(pres_diff_constr, "bar")
666 WRITE (unit=output_unit, fmt="(T2,A,F20.10)") &
667 " Pressure Deviation [bar] = ", tmp_r1, &
668 " (with constraint)"
669 ELSE
670 WRITE (unit=output_unit, fmt="(T2,A,F20.10)") &
671 " Pressure Deviation [bar] = ", tmp_r1
672 END IF
673 tmp_r1 = cp_unit_from_cp2k(pres_tol, "bar")
674 WRITE (unit=output_unit, fmt="(T2,A,F20.10)") &
675 " Pressure Tolerance [bar] = ", tmp_r1
676 IF (conv_p) THEN
677 WRITE (unit=output_unit, fmt="(T2,2A)") &
678 " Conv. for PRESSURE = ", &
679 " YES"
680 ELSE
681 WRITE (unit=output_unit, fmt="(T2,2A)") &
682 " Conv. for PRESSURE = ", &
683 " NO"
684 END IF
685 END IF
686 WRITE (unit=output_unit, fmt="(T2,51('-'))")
687 IF (max_memory .NE. 0) THEN
688 WRITE (output_unit, '(T2,A,T73,I8)') &
689 'Estimated peak process memory after this step [MiB]', &
690 (max_memory + (1024*1024) - 1)/(1024*1024)
691 END IF
692 END IF
693
694 IF (conv_dx .AND. conv_rdx .AND. conv_g .AND. conv_rg .AND. conv_p) conv = .true.
695
696 IF ((conv) .AND. (output_unit > 0)) THEN
697 WRITE (unit=output_unit, fmt="(/,T2,A)") repeat("*", 79)
698 WRITE (unit=output_unit, fmt="(T2,A,T25,A,T78,A)") &
699 "***", "GEOMETRY OPTIMIZATION COMPLETED", "***"
700 WRITE (unit=output_unit, fmt="(T2,A)") repeat("*", 79)
701 END IF
702
703 END SUBROUTINE check_converg
704
705! **************************************************************************************************
706!> \brief ...
707!> \param dimer_env ...
708!> \param output_unit ...
709!> \param conv ...
710!> \date 01.2008
711!> \author Luca Bellucci and Teodoro Laino - created [tlaino]
712! **************************************************************************************************
713 SUBROUTINE check_rot_conv(dimer_env, output_unit, conv)
714
715 TYPE(dimer_env_type), POINTER :: dimer_env
716 INTEGER, INTENT(IN) :: output_unit
717 LOGICAL, INTENT(OUT) :: conv
718
719 conv = (abs(dimer_env%rot%angle2) < dimer_env%rot%angle_tol)
720 IF (output_unit > 0) THEN
721 WRITE (unit=output_unit, fmt="(/,T2,A)") &
722 " Convergence check :"
723 WRITE (unit=output_unit, fmt="(T2,A,F16.10)") &
724 " Predicted angle step size = ", dimer_env%rot%angle1
725 WRITE (unit=output_unit, fmt="(T2,A,F16.10)") &
726 " Effective angle step size = ", dimer_env%rot%angle2
727 WRITE (unit=output_unit, fmt="(T2,A,F16.10)") &
728 " Conv. limit for angle step size =", dimer_env%rot%angle_tol
729 IF (conv) THEN
730 WRITE (unit=output_unit, fmt="(T2,2A)") &
731 " Convergence in angle step size =", &
732 " YES"
733 ELSE
734 WRITE (unit=output_unit, fmt="(T2,2A)") &
735 " Convergence in angle step size =", &
736 " NO"
737 END IF
738 WRITE (unit=output_unit, fmt="(T2,51('-'))")
739 END IF
740 IF ((conv) .AND. (output_unit > 0)) THEN
741 WRITE (unit=output_unit, fmt="(/,T2,A)") repeat("*", 79)
742 WRITE (unit=output_unit, fmt="(T2,A,T25,A,T78,A)") &
743 "***", "ROTATION OPTIMIZATION COMPLETED", "***"
744 WRITE (unit=output_unit, fmt="(T2,A)") repeat("*", 79)
745 END IF
746
747 END SUBROUTINE check_rot_conv
748
749! **************************************************************************************************
750!> \brief ...
751!> \param output_unit ...
752!> \param conv ...
753!> \param it ...
754!> \param gopt_env ...
755!> \param x0 ...
756!> \param master ...
757!> \param para_env ...
758!> \param force_env ...
759!> \param motion_section ...
760!> \param root_section ...
761!> \date 11.2007
762!> \author Teodoro Laino [tlaino] - University of Zurich
763! **************************************************************************************************
764 RECURSIVE SUBROUTINE write_final_info(output_unit, conv, it, gopt_env, x0, master, para_env, force_env, &
765 motion_section, root_section)
766 INTEGER, INTENT(IN) :: output_unit
767 LOGICAL, INTENT(IN) :: conv
768 INTEGER, INTENT(INOUT) :: it
769 TYPE(gopt_f_type), POINTER :: gopt_env
770 REAL(kind=dp), DIMENSION(:), POINTER :: x0
771 INTEGER, INTENT(IN) :: master
772 TYPE(mp_para_env_type), POINTER :: para_env
773 TYPE(force_env_type), POINTER :: force_env
774 TYPE(section_vals_type), POINTER :: motion_section, root_section
775
776 REAL(kind=dp) :: etot
777 TYPE(cell_type), POINTER :: cell
778 TYPE(cp_subsys_type), POINTER :: subsys
779 TYPE(particle_list_type), POINTER :: particles
780 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
781
782 CALL force_env_get(force_env, cell=cell, subsys=subsys)
783 CALL cp_subsys_get(subsys=subsys, particles=particles)
784 particle_set => particles%els
785 IF (conv) THEN
786 it = it + 1
787 CALL write_structure_data(particle_set, cell, motion_section)
788 CALL write_restart(force_env=force_env, root_section=root_section)
789
790 IF (output_unit > 0) &
791 WRITE (unit=output_unit, fmt="(/,T20,' Reevaluating energy at the minimum')")
792
793 CALL cp_eval_at(gopt_env, x0, f=etot, master=master, final_evaluation=.true., &
794 para_env=para_env)
795 CALL write_geo_traj(force_env, root_section, it, etot)
796 END IF
797
798 END SUBROUTINE write_final_info
799
800! **************************************************************************************************
801!> \brief Specific driver for dumping trajectory during a GEO_OPT
802!> \param force_env ...
803!> \param root_section ...
804!> \param it ...
805!> \param etot ...
806!> \date 11.2007
807!> \par History
808!> 09.2010: Output of core and shell positions and forces (MK)
809!> \author Teodoro Laino [tlaino] - University of Zurich
810! **************************************************************************************************
811 SUBROUTINE write_geo_traj(force_env, root_section, it, etot)
812
813 TYPE(force_env_type), POINTER :: force_env
814 TYPE(section_vals_type), POINTER :: root_section
815 INTEGER, INTENT(IN) :: it
816 REAL(kind=dp), INTENT(IN) :: etot
817
818 LOGICAL :: shell_adiabatic, shell_present
819 TYPE(atomic_kind_list_type), POINTER :: atomic_kinds
820 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
821 TYPE(cp_subsys_type), POINTER :: subsys
822 TYPE(particle_list_type), POINTER :: core_particles, shell_particles
823
824 NULLIFY (atomic_kinds)
825 NULLIFY (atomic_kind_set)
826 NULLIFY (core_particles)
827 NULLIFY (shell_particles)
828 NULLIFY (subsys)
829
830 CALL write_trajectory(force_env, root_section, it, 0.0_dp, 0.0_dp, etot)
831 ! Print Force
832 CALL write_trajectory(force_env, root_section, it, 0.0_dp, 0.0_dp, etot, "FORCES", middle_name="frc")
833 CALL force_env_get(force_env, subsys=subsys)
834 CALL cp_subsys_get(subsys, atomic_kinds=atomic_kinds)
835 atomic_kind_set => atomic_kinds%els
836 CALL get_atomic_kind_set(atomic_kind_set, &
837 shell_present=shell_present, &
838 shell_adiabatic=shell_adiabatic)
839 IF (shell_present) THEN
840 CALL cp_subsys_get(subsys, &
841 core_particles=core_particles, &
842 shell_particles=shell_particles)
843 CALL write_trajectory(force_env, root_section, it=it, time=0.0_dp, dtime=0.0_dp, &
844 etot=etot, pk_name="SHELL_TRAJECTORY", middle_name="shpos", &
845 particles=shell_particles)
846 IF (shell_adiabatic) THEN
847 CALL write_trajectory(force_env, root_section, it=it, time=0.0_dp, dtime=0.0_dp, &
848 etot=etot, pk_name="SHELL_FORCES", middle_name="shfrc", &
849 particles=shell_particles)
850 CALL write_trajectory(force_env, root_section, it=it, time=0.0_dp, dtime=0.0_dp, &
851 etot=etot, pk_name="CORE_TRAJECTORY", middle_name="copos", &
852 particles=core_particles)
853 CALL write_trajectory(force_env, root_section, it=it, time=0.0_dp, dtime=0.0_dp, &
854 etot=etot, pk_name="CORE_FORCES", middle_name="cofrc", &
855 particles=core_particles)
856 END IF
857 END IF
858
859 END SUBROUTINE write_geo_traj
860
861! **************************************************************************************************
862!> \brief ...
863!> \param gopt_env ...
864!> \param output_unit ...
865!> \param label ...
866!> \date 01.2008
867!> \author Teodoro Laino [tlaino] - University of Zurich
868! **************************************************************************************************
869 SUBROUTINE print_geo_opt_header(gopt_env, output_unit, label)
870
871 TYPE(gopt_f_type), POINTER :: gopt_env
872 INTEGER, INTENT(IN) :: output_unit
873 CHARACTER(LEN=*), INTENT(IN) :: label
874
875 CHARACTER(LEN=default_string_length) :: my_format, my_label
876 INTEGER :: ix
877
878 IF (output_unit > 0) THEN
879 WRITE (unit=output_unit, fmt="(/,T2,A)") repeat("*", 79)
880 IF (gopt_env%dimer_rotation) THEN
881 my_label = "OPTIMIZING DIMER ROTATION"
882 ELSE
883 my_label = "STARTING "//gopt_env%tag(1:8)//" OPTIMIZATION"
884 END IF
885
886 ix = (80 - 7 - len_trim(my_label))/2
887 ix = ix + 5
888 my_format = "(T2,A,T"//cp_to_string(ix)//",A,T78,A)"
889 WRITE (unit=output_unit, fmt=trim(my_format)) "***", trim(my_label), "***"
890
891 ix = (80 - 7 - len_trim(label))/2
892 ix = ix + 5
893 my_format = "(T2,A,T"//cp_to_string(ix)//",A,T78,A)"
894 WRITE (unit=output_unit, fmt=trim(my_format)) "***", trim(label), "***"
895
896 WRITE (unit=output_unit, fmt="(T2,A)") repeat("*", 79)
897 CALL m_flush(output_unit)
898 END IF
899 END SUBROUTINE print_geo_opt_header
900
901! **************************************************************************************************
902!> \brief ...
903!> \param gopt_env ...
904!> \param output_unit ...
905!> \date 01.2008
906!> \author Teodoro Laino [tlaino] - University of Zurich
907! **************************************************************************************************
908 SUBROUTINE print_geo_opt_nc(gopt_env, output_unit)
909
910 TYPE(gopt_f_type), POINTER :: gopt_env
911 INTEGER, INTENT(IN) :: output_unit
912
913 IF (output_unit > 0) THEN
914 WRITE (unit=output_unit, fmt="(/,T2,A)") &
915 "*** MAXIMUM NUMBER OF OPTIMIZATION STEPS REACHED ***"
916 IF (.NOT. gopt_env%dimer_rotation) THEN
917 WRITE (unit=output_unit, fmt="(T2,A)") &
918 "*** EXITING GEOMETRY OPTIMIZATION ***"
919 ELSE
920 WRITE (unit=output_unit, fmt="(T2,A)") &
921 "*** EXITING ROTATION OPTIMIZATION ***"
922 END IF
923 CALL m_flush(output_unit)
924 END IF
925
926 END SUBROUTINE print_geo_opt_nc
927
928! **************************************************************************************************
929!> \brief Prints information during GEO_OPT common to all optimizers
930!> \param force_env ...
931!> \param root_section ...
932!> \param motion_section ...
933!> \param its ...
934!> \param opt_energy ...
935!> \date 02.2008
936!> \author Teodoro Laino [tlaino] - University of Zurich
937!> \version 1.0
938! **************************************************************************************************
939 SUBROUTINE geo_opt_io(force_env, root_section, motion_section, its, opt_energy)
940
941 TYPE(force_env_type), POINTER :: force_env
942 TYPE(section_vals_type), POINTER :: root_section, motion_section
943 INTEGER, INTENT(IN) :: its
944 REAL(kind=dp), INTENT(IN) :: opt_energy
945
946 TYPE(atomic_kind_list_type), POINTER :: atomic_kinds
947 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
948 TYPE(cell_type), POINTER :: cell
949 TYPE(cp_subsys_type), POINTER :: subsys
950 TYPE(distribution_1d_type), POINTER :: local_particles
951 TYPE(mp_para_env_type), POINTER :: para_env
952 TYPE(particle_list_type), POINTER :: particles
953 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
954 TYPE(virial_type), POINTER :: virial
955
956 NULLIFY (para_env, atomic_kind_set, subsys, particle_set, &
957 local_particles, atomic_kinds, particles)
958
959 ! Write Restart File
960 CALL write_restart(force_env=force_env, root_section=root_section)
961
962 ! Write Trajectory
963 CALL write_geo_traj(force_env, root_section, its, opt_energy)
964
965 ! Write the stress Tensor
966 CALL force_env_get(force_env, cell=cell, para_env=para_env, &
967 subsys=subsys)
968 CALL cp_subsys_get(subsys=subsys, atomic_kinds=atomic_kinds, local_particles=local_particles, &
969 particles=particles, virial=virial)
970 atomic_kind_set => atomic_kinds%els
971 particle_set => particles%els
972 CALL virial_evaluate(atomic_kind_set, particle_set, local_particles, &
973 virial, para_env)
974 CALL write_stress_tensor(virial, cell, motion_section, its, 0.0_dp)
975
976 ! Write the cell
977 CALL write_simulation_cell(cell, motion_section, its, 0.0_dp)
978
979 END SUBROUTINE geo_opt_io
980
981! **************************************************************************************************
982!> \brief Apply coordinate transformations after cell (shape) change
983!> \param gopt_env ...
984!> \param cell ...
985!> \param x ...
986!> \param update_forces ...
987!> \date 05.11.2012 (revised version of unbiase_coordinates moved here, MK)
988!> \author Matthias Krack
989!> \version 1.0
990! **************************************************************************************************
991 SUBROUTINE apply_cell_change(gopt_env, cell, x, update_forces)
992
993 TYPE(gopt_f_type), POINTER :: gopt_env
994 TYPE(cell_type), POINTER :: cell
995 REAL(kind=dp), DIMENSION(:), POINTER :: x
996 LOGICAL, INTENT(IN) :: update_forces
997
998 INTEGER :: i, iatom, idg, j, natom, nparticle, &
999 shell_index
1000 REAL(kind=dp) :: fc, fs, mass
1001 REAL(kind=dp), DIMENSION(3) :: s
1002 TYPE(cell_type), POINTER :: cell_ref
1003 TYPE(cp_subsys_type), POINTER :: subsys
1004 TYPE(particle_list_type), POINTER :: core_particles, particles, &
1005 shell_particles
1006
1007 NULLIFY (cell_ref)
1008 NULLIFY (core_particles)
1009 NULLIFY (particles)
1010 NULLIFY (shell_particles)
1011 NULLIFY (subsys)
1012
1013 natom = force_env_get_natom(gopt_env%force_env)
1014 nparticle = force_env_get_nparticle(gopt_env%force_env)
1015 CALL force_env_get(gopt_env%force_env, &
1016 subsys=subsys)
1017 CALL cp_subsys_get(subsys=subsys, &
1018 core_particles=core_particles, &
1019 particles=particles, &
1020 shell_particles=shell_particles)
1021
1022 ! Retrieve the reference cell
1023 CALL cell_create(cell_ref)
1024 CALL cell_copy(cell, cell_ref, tag="CELL_OPT_REF")
1025
1026 ! Load the updated cell information
1027 SELECT CASE (gopt_env%cell_method_id)
1028 CASE (default_cell_direct_id)
1029 idg = 3*nparticle
1030 CALL init_cell(cell_ref, hmat=gopt_env%h_ref)
1031 CASE (default_cell_geo_opt_id, default_cell_md_id)
1032 idg = 0
1033 END SELECT
1034 cpassert((SIZE(x) == idg + 6))
1035
1036 IF (update_forces) THEN
1037
1038 ! Transform particle forces back to reference cell
1039 idg = 1
1040 DO iatom = 1, natom
1041 CALL real_to_scaled(s, x(idg:idg + 2), cell)
1042 CALL scaled_to_real(x(idg:idg + 2), s, cell_ref)
1043 idg = idg + 3
1044 END DO
1045
1046 ELSE
1047
1048 ! Update cell
1049 DO i = 1, 3
1050 DO j = 1, i
1051 idg = idg + 1
1052 cell%hmat(j, i) = x(idg)
1053 END DO
1054 END DO
1055 CALL init_cell(cell)
1056 CALL cp_subsys_set(subsys, cell=cell)
1057
1058 ! Retrieve particle coordinates for the current cell
1059 SELECT CASE (gopt_env%cell_method_id)
1060 CASE (default_cell_direct_id)
1061 idg = 1
1062 DO iatom = 1, natom
1063 CALL real_to_scaled(s, x(idg:idg + 2), cell_ref)
1064 shell_index = particles%els(iatom)%shell_index
1065 IF (shell_index == 0) THEN
1066 CALL scaled_to_real(particles%els(iatom)%r, s, cell)
1067 ELSE
1068 CALL scaled_to_real(core_particles%els(shell_index)%r, s, cell)
1069 i = 3*(natom + shell_index - 1) + 1
1070 CALL real_to_scaled(s, x(i:i + 2), cell_ref)
1071 CALL scaled_to_real(shell_particles%els(shell_index)%r, s, cell)
1072 ! Update atomic position due to core and shell motion
1073 mass = particles%els(iatom)%atomic_kind%mass
1074 fc = core_particles%els(shell_index)%atomic_kind%shell%mass_core/mass
1075 fs = shell_particles%els(shell_index)%atomic_kind%shell%mass_shell/mass
1076 particles%els(iatom)%r(1:3) = fc*core_particles%els(shell_index)%r(1:3) + &
1077 fs*shell_particles%els(shell_index)%r(1:3)
1078 END IF
1079 idg = idg + 3
1080 END DO
1081 CASE (default_cell_geo_opt_id, default_cell_md_id)
1082 DO iatom = 1, natom
1083 shell_index = particles%els(iatom)%shell_index
1084 IF (shell_index == 0) THEN
1085 CALL real_to_scaled(s, particles%els(iatom)%r, cell_ref)
1086 CALL scaled_to_real(particles%els(iatom)%r, s, cell)
1087 ELSE
1088 CALL real_to_scaled(s, core_particles%els(shell_index)%r, cell_ref)
1089 CALL scaled_to_real(core_particles%els(shell_index)%r, s, cell)
1090 i = 3*(natom + shell_index - 1) + 1
1091 CALL real_to_scaled(s, shell_particles%els(shell_index)%r, cell_ref)
1092 CALL scaled_to_real(shell_particles%els(shell_index)%r, s, cell)
1093 ! Update atomic position due to core and shell motion
1094 mass = particles%els(iatom)%atomic_kind%mass
1095 fc = core_particles%els(shell_index)%atomic_kind%shell%mass_core/mass
1096 fs = shell_particles%els(shell_index)%atomic_kind%shell%mass_shell/mass
1097 particles%els(iatom)%r(1:3) = fc*core_particles%els(shell_index)%r(1:3) + &
1098 fs*shell_particles%els(shell_index)%r(1:3)
1099 END IF
1100 END DO
1101 END SELECT
1102
1103 END IF
1104
1105 CALL cell_release(cell_ref)
1106
1107 END SUBROUTINE apply_cell_change
1108
1109END MODULE gopt_f_methods
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
atomic_kind_list_types
represent a simple array based list of the given type
Definition atomic_kind_list_types.F:15
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind_set
subroutine, public get_atomic_kind_set(atomic_kind_set, atom_of_kind, kind_of, natom_of_kind, maxatom, natom, nshell, fist_potential_present, shell_present, shell_adiabatic, shell_check_distance, damping_present)
Get attributes of an atomic kind set.
Definition atomic_kind_types.F:223
cell_methods
Handles all functions related to the CELL.
Definition cell_methods.F:15
cell_methods::init_cell
subroutine, public init_cell(cell, hmat, periodic)
Initialise/readjust a simulation cell after hmat has been changed.
Definition cell_methods.F:117
cell_methods::cell_create
subroutine, public cell_create(cell, hmat, periodic, tag)
allocates and initializes a cell
Definition cell_methods.F:85
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cell_types::scaled_to_real
subroutine, public scaled_to_real(r, s, cell)
Transform scaled cell coordinates real coordinates. r=h*s.
Definition cell_types.F:516
cell_types::real_to_scaled
subroutine, public real_to_scaled(s, r, cell)
Transform real to scaled cell coordinates. s=h_inv*r.
Definition cell_types.F:486
cell_types::cell_release
subroutine, public cell_release(cell)
releases the given cell (see doc/ReferenceCounting.html)
Definition cell_types.F:559
cell_types::cell_copy
subroutine, public cell_copy(cell_in, cell_out, tag)
Copy cell variable.
Definition cell_types.F:126
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_subsys_types
types that represent a subsys, i.e. a part of the system
Definition cp_subsys_types.F:16
cp_subsys_types::cp_subsys_set
subroutine, public cp_subsys_set(subsys, atomic_kinds, particles, local_particles, molecules, molecule_kinds, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, results, cell)
sets various propreties of the subsys
Definition cp_subsys_types.F:205
cp_subsys_types::cp_subsys_get
subroutine, public cp_subsys_get(subsys, ref_count, atomic_kinds, atomic_kind_set, particles, particle_set, local_particles, molecules, molecule_set, molecule_kinds, molecule_kind_set, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, natom, nparticle, ncore, nshell, nkind, atprop, virial, results, cell)
returns information about various attributes of the given subsys
Definition cp_subsys_types.F:345
cp_subsys_types::pack_subsys_particles
subroutine, public pack_subsys_particles(subsys, f, r, s, v, fscale, cell)
Pack components of a subsystem particle sets into a single vector.
Definition cp_subsys_types.F:445
cp_units
unit conversion facility
Definition cp_units.F:30
cp_units::cp_unit_from_cp2k
real(kind=dp) function, public cp_unit_from_cp2k(value, unit_str, defaults, power)
converts from the internal cp2k units to the given unit
Definition cp_units.F:1179
dimer_types
Contains types used for a Dimer Method calculations.
Definition dimer_types.F:14
dimer_utils
Contains utilities for a Dimer Method calculations.
Definition dimer_utils.F:14
dimer_utils::update_dimer_vec
subroutine, public update_dimer_vec(dimer_env, motion_section)
Updates the orientation of the dimer vector in the input file.
Definition dimer_utils.F:74
distribution_1d_types
stores a lists of integer that are local to a processor. The idea is that these integers represent ob...
Definition distribution_1d_types.F:24
force_env_types
Interface for the force calculations.
Definition force_env_types.F:18
force_env_types::force_env_get_natom
integer function, public force_env_get_natom(force_env)
returns the number of atoms
Definition force_env_types.F:511
force_env_types::use_qmmm
integer, parameter, public use_qmmm
Definition force_env_types.F:79
force_env_types::use_qmmmx
integer, parameter, public use_qmmmx
Definition force_env_types.F:79
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)
returns various attributes about the force environment
Definition force_env_types.F:329
force_env_types::force_env_get_nparticle
integer function, public force_env_get_nparticle(force_env)
returns the number of particles in a force environment
Definition force_env_types.F:532
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::print_geo_opt_header
subroutine, public print_geo_opt_header(gopt_env, output_unit, label)
...
Definition gopt_f_methods.F:870
gopt_f_methods::gopt_f_io_init
subroutine, public gopt_f_io_init(gopt_env, output_unit, opt_energy, wildcard, its, used_time)
Handles the Output during an optimization run.
Definition gopt_f_methods.F:219
gopt_f_methods::gopt_f_create_x0
subroutine, public gopt_f_create_x0(gopt_env, x0)
returns the value of the parameters for the actual configuration
Definition gopt_f_methods.F:127
gopt_f_methods::gopt_f_io_finalize
recursive subroutine, public gopt_f_io_finalize(gopt_env, force_env, x0, conv, its, root_section, para_env, master, output_unit)
Handles the Output at the end of an optimization run.
Definition gopt_f_methods.F:384
gopt_f_methods::apply_cell_change
subroutine, public apply_cell_change(gopt_env, cell, x, update_forces)
Apply coordinate transformations after cell (shape) change.
Definition gopt_f_methods.F:992
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:276
gopt_f_methods::print_geo_opt_nc
subroutine, public print_geo_opt_nc(gopt_env, output_unit)
...
Definition gopt_f_methods.F:909
gopt_f_methods::gopt_f_ii
subroutine, public gopt_f_ii(its, output_unit)
Prints iteration step of the optimization procedure on screen.
Definition gopt_f_methods.F:196
gopt_f_types
contains a functional that calculates the energy and its derivatives for the geometry optimizer
Definition gopt_f_types.F:15
gopt_param_types
contains typo and related routines to handle parameters controlling the GEO_OPT module
Definition gopt_param_types.F:14
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::default_cell_geo_opt_id
integer, parameter, public default_cell_geo_opt_id
Definition input_constants.F:547
input_constants::default_shellcore_method_id
integer, parameter, public default_shellcore_method_id
Definition input_constants.F:535
input_constants::default_cell_method_id
integer, parameter, public default_cell_method_id
Definition input_constants.F:535
input_constants::default_minimization_method_id
integer, parameter, public default_minimization_method_id
Definition input_constants.F:535
input_constants::default_ts_method_id
integer, parameter, public default_ts_method_id
Definition input_constants.F:535
input_constants::fix_none
integer, parameter, public fix_none
Definition input_constants.F:1232
input_constants::default_cell_md_id
integer, parameter, public default_cell_md_id
Definition input_constants.F:547
input_constants::default_cell_direct_id
integer, parameter, public default_cell_direct_id
Definition input_constants.F:547
input_cp2k_restarts
Set of routines to dump the restart file of CP2K.
Definition input_cp2k_restarts.F:13
input_cp2k_restarts::write_restart
subroutine, public write_restart(md_env, force_env, root_section, coords, vels, pint_env, helium_env)
checks if a restart needs to be written and does so, updating all necessary fields in the input file....
Definition input_cp2k_restarts.F:112
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
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1040
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::int_8
integer, parameter, public int_8
Definition kinds.F:54
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:106
md_energies
prints all energy info per timestep to the screen or to user defined output files
Definition md_energies.F:16
md_energies::sample_memory
integer(kind=int_8) function, public sample_memory(para_env)
Samples memory usage.
Definition md_energies.F:812
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
motion_utils
Output Utilities for MOTION_SECTION.
Definition motion_utils.F:13
motion_utils::write_stress_tensor
subroutine, public write_stress_tensor(virial, cell, motion_section, itimes, time, pos, act)
Prints the Stress Tensor.
Definition motion_utils.F:527
motion_utils::write_simulation_cell
subroutine, public write_simulation_cell(cell, motion_section, itimes, time, pos, act)
Prints the Simulation Cell.
Definition motion_utils.F:599
motion_utils::write_trajectory
subroutine, public write_trajectory(force_env, root_section, it, time, dtime, etot, pk_name, pos, act, middle_name, particles, extended_xmol_title)
Prints the information controlled by the TRAJECTORY section.
Definition motion_utils.F:280
particle_list_types
represent a simple array based list of the given type
Definition particle_list_types.F:15
particle_methods
Define methods related to particle_type.
Definition particle_methods.F:14
particle_methods::write_structure_data
subroutine, public write_structure_data(particle_set, cell, input_section)
Write structure data requested by a separate structure data input section to the output unit....
Definition particle_methods.F:786
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
qmmm_util
Definition qmmm_util.F:13
qmmm_util::apply_qmmm_translate
subroutine, public apply_qmmm_translate(qmmm_env)
Apply translation to the full system in order to center the QM system into the QM box.
Definition qmmm_util.F:373
qmmmx_util
Routines used for force-mixing QM/MM calculations.
Definition qmmmx_util.F:14
qmmmx_util::apply_qmmmx_translate
subroutine, public apply_qmmmx_translate(qmmmx_env)
Apply translation to the full system in order to center the QM system into the QM box.
Definition qmmmx_util.F:75
virial_methods
Definition virial_methods.F:12
virial_methods::virial_evaluate
subroutine, public virial_evaluate(atomic_kind_set, particle_set, local_particles, virial, igroup)
Computes the kinetic part of the pressure tensor and updates the full VIRIAL (PV)
Definition virial_methods.F:81
virial_types
Definition virial_types.F:13
atomic_kind_list_types::atomic_kind_list_type
represent a list of objects
Definition atomic_kind_list_types.F:45
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_subsys_types::cp_subsys_type
represents a system: atoms, molecules, their pos,vel,...
Definition cp_subsys_types.F:89
dimer_types::dimer_env_type
Defines the environment for a Dimer Method calculation.
Definition dimer_types.F:94
distribution_1d_types::distribution_1d_type
structure to store local (to a processor) ordered lists of integers.
Definition distribution_1d_types.F:62
force_env_types::force_env_type
wrapper to abstract the force evaluation of the various methods
Definition force_env_types.F:139
gopt_f_types::gopt_f_type
calculates the potential energy of a system, and its derivatives
Definition gopt_f_types.F:60
gopt_param_types::gopt_param_type
Definition gopt_param_types.F:56
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
particle_list_types::particle_list_type
represent a list of objects
Definition particle_list_types.F:46
particle_types::particle_type
Definition particle_types.F:35
virial_types::virial_type
Definition virial_types.F:26