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force_env_types.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 Interface for the force calculations
10!> \par History
11!> cjm, FEB-20-2001: pass variable box_ref
12!> cjm, SEPT-12-2002: major reorganization
13!> fawzi, APR-12-2003: introduced force_env
14!> cjm, FEB-27-2006: no more box_change
15!> MK, Nov. 2010: new interfaces added and others were updated
16!> \author CJM & JGH
17! **************************************************************************************************
18MODULE force_env_types
19 USE cell_types, ONLY: cell_type
20 USE cp_log_handling, ONLY: cp_add_default_logger,&
21 cp_logger_type,&
22 cp_rm_default_logger
23 USE cp_subsys_types, ONLY: cp_subsys_get,&
24 cp_subsys_type,&
25 pack_subsys_particles
26 USE eip_environment_types, ONLY: eip_env_get,&
27 eip_env_release,&
28 eip_environment_type
29 USE embed_types, ONLY: embed_env_release,&
30 embed_env_type,&
31 get_embed_env
32 USE fist_energy_types, ONLY: fist_energy_type
33 USE fist_environment_types, ONLY: fist_env_get,&
34 fist_env_release,&
35 fist_environment_type
36 USE fp_types, ONLY: fp_env_release,&
37 fp_type
38 USE global_types, ONLY: global_environment_type,&
39 globenv_release
40 USE input_section_types, ONLY: section_vals_get,&
41 section_vals_release,&
42 section_vals_retain,&
43 section_vals_type,&
44 section_vals_val_get
45 USE kinds, ONLY: dp
46 USE message_passing, ONLY: mp_para_env_release,&
47 mp_para_env_type
48 USE metadynamics_types, ONLY: meta_env_release,&
49 meta_env_type
50 USE mixed_energy_types, ONLY: mixed_energy_type
51 USE mixed_environment_types, ONLY: get_mixed_env,&
52 mixed_env_release,&
53 mixed_environment_type
54 USE nnp_environment_types, ONLY: nnp_env_get,&
55 nnp_env_release,&
56 nnp_type
57 USE pwdft_environment_types, ONLY: pwdft_energy_type,&
58 pwdft_env_get,&
59 pwdft_env_release,&
60 pwdft_environment_type
61 USE qmmm_types, ONLY: qmmm_env_get,&
62 qmmm_env_release,&
63 qmmm_env_type
64 USE qmmmx_types, ONLY: qmmmx_env_get,&
65 qmmmx_env_release,&
66 qmmmx_env_type
67 USE qs_energy_types, ONLY: qs_energy_type
68 USE qs_environment_types, ONLY: get_qs_env,&
69 qs_env_release,&
70 qs_environment_type
71#include "./base/base_uses.f90"
72
73 IMPLICIT NONE
74
75 PRIVATE
76
77 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'force_env_types'
78
79 INTEGER, PARAMETER, PUBLIC :: use_fist_force = 501, &
80 use_qs_force = 502, &
81 use_qmmm = 503, &
82 use_qmmmx = 504, &
83 use_eip_force = 505, &
84 use_mixed_force = 506, &
85 use_embed = 507, &
86 use_pwdft_force = 508, &
87 use_nnp_force = 509
88
89 CHARACTER(LEN=10), DIMENSION(501:509), PARAMETER, PUBLIC :: &
90 use_prog_name = (/ &
91 "FIST ", &
92 "QS ", &
93 "QMMM ", &
94 "QMMMX ", &
95 "EIP ", &
96 "MIXED ", &
97 "EMBED ", &
98 "SIRIUS", &
99 "NNP "/)
100
101 PUBLIC :: force_env_type, &
102 force_env_p_type
103
104 PUBLIC :: force_env_retain, &
105 force_env_release, &
106 force_env_get, &
107 force_env_get_natom, &
108 force_env_get_nparticle, &
109 force_env_get_frc, &
110 force_env_get_pos, &
111 force_env_get_vel, &
112 force_env_set, &
113 multiple_fe_list
114
115! **************************************************************************************************
116!> \brief wrapper to abstract the force evaluation of the various methods
117!> \param ref_count reference count (see doc/ReferenceCounting.html)
118!> \param in_use which method is in use
119!> \param fist_env the fist environment (allocated only if fist is in use)
120!> \param qs_env qs_env (activated only if quickstep is in use)
121!> \param globenv the globenv to have the input that generated this force_env
122!> \param para_env the parallel environment that contains all the parallel
123!> environment of the fragments
124!> \param meta_env the metadynamics environment, allocated if there is
125!> metadynamics
126!> \param fp_env the flexible partitioning environment
127!> read-only attributes (get them *only* through force_env_get):
128!> \param subsys the fragments that build up the actual system.
129!> \param cell the cell of the actual system
130!> \note
131!> as always direct manipulation of these attributes can have very
132!> bad effects. In this case it can be quite bad and the variables
133!> might not be up to date. You are warned, use only the get method...
134!> \par History
135!> 04.2003 created [fawzi]
136!> 07.2003 tried to adapt to multiple mpi groups
137!> \author fawzi
138! **************************************************************************************************
139 TYPE force_env_type
140 INTEGER :: ref_count = 0, in_use = 0, method_name_id = 0
141 REAL(kind=dp) :: additional_potential = 0.0_dp
142 TYPE(fist_environment_type), POINTER :: fist_env => null()
143 TYPE(meta_env_type), POINTER :: meta_env => null()
144 TYPE(fp_type), POINTER :: fp_env => null()
145 TYPE(qs_environment_type), POINTER :: qs_env => null()
146 TYPE(eip_environment_type), POINTER :: eip_env => null()
147 TYPE(pwdft_environment_type), POINTER :: pwdft_env => null()
148 TYPE(global_environment_type), POINTER :: globenv => null()
149 TYPE(mp_para_env_type), POINTER :: para_env => null()
150 TYPE(force_env_p_type), DIMENSION(:), POINTER :: sub_force_env => null()
151 TYPE(qmmm_env_type), POINTER :: qmmm_env => null()
152 TYPE(qmmmx_env_type), POINTER :: qmmmx_env => null()
153 TYPE(mixed_environment_type), POINTER :: mixed_env => null()
154 TYPE(nnp_type), POINTER :: nnp_env => null()
155 TYPE(embed_env_type), POINTER :: embed_env => null()
156 TYPE(section_vals_type), POINTER :: force_env_section => null()
157 TYPE(section_vals_type), POINTER :: root_section => null()
158 END TYPE force_env_type
159
160! **************************************************************************************************
161!> \brief allows for the creation of an array of force_env
162!> \param force_env a force environment (see above)
163!> \note
164!> added by MJM for MC swap moves
165!> \author MJM
166! **************************************************************************************************
167 TYPE force_env_p_type
168 TYPE(force_env_type), POINTER :: force_env => null()
169 END TYPE force_env_p_type
170
171CONTAINS
172
173! **************************************************************************************************
174!> \brief retains the given force env
175!> \param force_env the force environment to retain
176!> \par History
177!> 04.2003 created [fawzi]
178!> \author fawzi
179!> \note
180!> see doc/ReferenceCounting.html
181! **************************************************************************************************
182 SUBROUTINE force_env_retain(force_env)
183 TYPE(force_env_type), POINTER :: force_env
184
185 cpassert(ASSOCIATED(force_env))
186 cpassert(force_env%ref_count > 0)
187 force_env%ref_count = force_env%ref_count + 1
188 END SUBROUTINE force_env_retain
189
190! **************************************************************************************************
191!> \brief releases the given force env
192!> \param force_env the force environment to release
193!> \par History
194!> 04.2003 created [fawzi]
195!> \author fawzi
196!> \note
197!> see doc/ReferenceCounting.html
198! **************************************************************************************************
199 RECURSIVE SUBROUTINE force_env_release(force_env)
200 TYPE(force_env_type), POINTER :: force_env
201
202 INTEGER :: i, my_group
203 TYPE(cp_logger_type), POINTER :: my_logger
204
205 IF (ASSOCIATED(force_env)) THEN
206 cpassert(force_env%ref_count > 0)
207 force_env%ref_count = force_env%ref_count - 1
208 IF (force_env%ref_count == 0) THEN
209 ! Deallocate SUB_FORCE_ENV
210 IF (ASSOCIATED(force_env%sub_force_env)) THEN
211 DO i = 1, SIZE(force_env%sub_force_env)
212 IF (.NOT. ASSOCIATED(force_env%sub_force_env(i)%force_env)) cycle
213 ! Use the proper logger to deallocate..
214 IF (force_env%in_use == use_mixed_force) THEN
215 my_group = force_env%mixed_env%group_distribution(force_env%para_env%mepos)
216 my_logger => force_env%mixed_env%sub_logger(my_group + 1)%p
217 CALL cp_add_default_logger(my_logger)
218 END IF
219 ! The same for embedding
220 IF (force_env%in_use == use_embed) THEN
221 my_group = force_env%embed_env%group_distribution(force_env%para_env%mepos)
222 my_logger => force_env%embed_env%sub_logger(my_group + 1)%p
223 CALL cp_add_default_logger(my_logger)
224 END IF
225 CALL force_env_release(force_env%sub_force_env(i)%force_env)
226 IF (force_env%in_use == use_mixed_force) &
227 CALL cp_rm_default_logger()
228 IF (force_env%in_use == use_embed) &
229 CALL cp_rm_default_logger()
230 END DO
231 DEALLOCATE (force_env%sub_force_env)
232 END IF
233
234 SELECT CASE (force_env%in_use)
235 CASE (use_fist_force)
236 CALL fist_env_release(force_env%fist_env)
237 DEALLOCATE (force_env%fist_env)
238 CASE (use_qs_force)
239 CALL qs_env_release(force_env%qs_env)
240 DEALLOCATE (force_env%qs_env)
241 CASE (use_eip_force)
242 CALL eip_env_release(force_env%eip_env)
243 DEALLOCATE (force_env%eip_env)
244 CASE (use_pwdft_force)
245 CALL pwdft_env_release(force_env%pwdft_env)
246 DEALLOCATE (force_env%pwdft_env)
247 CASE (use_mixed_force)
248 CALL mixed_env_release(force_env%mixed_env)
249 DEALLOCATE (force_env%mixed_env)
250 CASE (use_nnp_force)
251 CALL nnp_env_release(force_env%nnp_env)
252 DEALLOCATE (force_env%nnp_env)
253 CASE (use_embed)
254 CALL embed_env_release(force_env%embed_env)
255 DEALLOCATE (force_env%embed_env)
256 END SELECT
257 CALL globenv_release(force_env%globenv)
258 CALL mp_para_env_release(force_env%para_env)
259 ! Not deallocated
260 cpassert(.NOT. ASSOCIATED(force_env%fist_env))
261 cpassert(.NOT. ASSOCIATED(force_env%qs_env))
262 cpassert(.NOT. ASSOCIATED(force_env%eip_env))
263 cpassert(.NOT. ASSOCIATED(force_env%pwdft_env))
264 cpassert(.NOT. ASSOCIATED(force_env%mixed_env))
265 cpassert(.NOT. ASSOCIATED(force_env%nnp_env))
266 cpassert(.NOT. ASSOCIATED(force_env%embed_env))
267 IF (ASSOCIATED(force_env%meta_env)) THEN
268 CALL meta_env_release(force_env%meta_env)
269 DEALLOCATE (force_env%meta_env)
270 END IF
271 IF (ASSOCIATED(force_env%fp_env)) THEN
272 CALL fp_env_release(force_env%fp_env)
273 DEALLOCATE (force_env%fp_env)
274 END IF
275 IF (ASSOCIATED(force_env%qmmm_env)) THEN
276 CALL qmmm_env_release(force_env%qmmm_env)
277 DEALLOCATE (force_env%qmmm_env)
278 END IF
279 IF (ASSOCIATED(force_env%qmmmx_env)) THEN
280 CALL qmmmx_env_release(force_env%qmmmx_env)
281 DEALLOCATE (force_env%qmmmx_env)
282 END IF
283 CALL section_vals_release(force_env%force_env_section)
284 CALL section_vals_release(force_env%root_section)
285 DEALLOCATE (force_env)
286 END IF
287 END IF
288 NULLIFY (force_env)
289 END SUBROUTINE force_env_release
290
291! **************************************************************************************************
292!> \brief returns various attributes about the force environment
293!> \param force_env the force environment you what informations about
294!> \param in_use ...
295!> \param fist_env ...
296!> \param qs_env ...
297!> \param meta_env ...
298!> \param fp_env ...
299!> \param subsys ...
300!> \param para_env ...
301!> \param potential_energy ...
302!> \param additional_potential ...
303!> \param kinetic_energy ...
304!> \param harmonic_shell ...
305!> \param kinetic_shell ...
306!> \param cell ...
307!> \param sub_force_env ...
308!> \param qmmm_env ...
309!> \param qmmmx_env ...
310!> \param eip_env ...
311!> \param pwdft_env ...
312!> \param globenv ...
313!> \param input ...
314!> \param force_env_section ...
315!> \param method_name_id ...
316!> \param root_section ...
317!> \param mixed_env ...
318!> \param nnp_env ...
319!> \param embed_env ...
320!> \par History
321!> 04.2003 created [fawzi]
322!> \author fawzi
323! **************************************************************************************************
324 RECURSIVE SUBROUTINE force_env_get(force_env, in_use, fist_env, qs_env, &
325 meta_env, fp_env, subsys, para_env, potential_energy, additional_potential, &
326 kinetic_energy, harmonic_shell, kinetic_shell, cell, sub_force_env, &
327 qmmm_env, qmmmx_env, eip_env, pwdft_env, globenv, input, force_env_section, &
328 method_name_id, root_section, mixed_env, nnp_env, embed_env)
329 TYPE(force_env_type), INTENT(IN) :: force_env
330 INTEGER, INTENT(out), OPTIONAL :: in_use
331 TYPE(fist_environment_type), OPTIONAL, POINTER :: fist_env
332 TYPE(qs_environment_type), OPTIONAL, POINTER :: qs_env
333 TYPE(meta_env_type), OPTIONAL, POINTER :: meta_env
334 TYPE(fp_type), OPTIONAL, POINTER :: fp_env
335 TYPE(cp_subsys_type), OPTIONAL, POINTER :: subsys
336 TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env
337 REAL(kind=dp), INTENT(OUT), OPTIONAL :: potential_energy, additional_potential, &
338 kinetic_energy, harmonic_shell, &
339 kinetic_shell
340 TYPE(cell_type), OPTIONAL, POINTER :: cell
341 TYPE(force_env_p_type), DIMENSION(:), OPTIONAL, &
342 POINTER :: sub_force_env
343 TYPE(qmmm_env_type), OPTIONAL, POINTER :: qmmm_env
344 TYPE(qmmmx_env_type), OPTIONAL, POINTER :: qmmmx_env
345 TYPE(eip_environment_type), OPTIONAL, POINTER :: eip_env
346 TYPE(pwdft_environment_type), OPTIONAL, POINTER :: pwdft_env
347 TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
348 TYPE(section_vals_type), OPTIONAL, POINTER :: input, force_env_section
349 INTEGER, INTENT(out), OPTIONAL :: method_name_id
350 TYPE(section_vals_type), OPTIONAL, POINTER :: root_section
351 TYPE(mixed_environment_type), OPTIONAL, POINTER :: mixed_env
352 TYPE(nnp_type), OPTIONAL, POINTER :: nnp_env
353 TYPE(embed_env_type), OPTIONAL, POINTER :: embed_env
354
355 REAL(kind=dp) :: eip_kinetic_energy, eip_potential_energy
356 TYPE(cp_subsys_type), POINTER :: subsys_tmp
357 TYPE(fist_energy_type), POINTER :: thermo
358 TYPE(mixed_energy_type), POINTER :: mixed_energy
359 TYPE(pwdft_energy_type), POINTER :: pwdft_energy
360 TYPE(qs_energy_type), POINTER :: qs_energy
361
362 NULLIFY (subsys_tmp)
363
364 cpassert(force_env%ref_count > 0)
365
366 SELECT CASE (force_env%in_use)
367 CASE (use_qs_force)
368 cpassert(ASSOCIATED(force_env%qs_env))
369 cpassert(.NOT. PRESENT(fist_env))
370 cpassert(.NOT. PRESENT(eip_env))
371 cpassert(.NOT. PRESENT(pwdft_env))
372 CALL get_qs_env(force_env%qs_env, &
373 energy=qs_energy, &
374 input=input, &
375 cp_subsys=subsys)
376 IF (PRESENT(potential_energy)) potential_energy = qs_energy%total
377 cpassert(.NOT. PRESENT(kinetic_energy))
378 CASE (use_fist_force)
379 cpassert(ASSOCIATED(force_env%fist_env))
380 cpassert(.NOT. PRESENT(input))
381 CALL fist_env_get(force_env%fist_env, &
382 thermo=thermo, &
383 subsys=subsys)
384 IF (PRESENT(potential_energy)) potential_energy = thermo%pot
385 IF (PRESENT(kinetic_energy)) kinetic_energy = thermo%kin
386 IF (PRESENT(kinetic_shell)) kinetic_shell = thermo%kin_shell
387 IF (PRESENT(harmonic_shell)) harmonic_shell = thermo%harm_shell
388 CASE (use_eip_force)
389 cpassert(ASSOCIATED(force_env%eip_env))
390 cpassert(.NOT. PRESENT(qs_env))
391 cpassert(.NOT. PRESENT(fist_env))
392 CALL eip_env_get(force_env%eip_env, &
393 eip_potential_energy=eip_potential_energy, &
394 eip_kinetic_energy=eip_kinetic_energy, &
395 subsys=subsys)
396 IF (PRESENT(potential_energy)) THEN
397 potential_energy = eip_potential_energy
398 END IF
399 IF (PRESENT(kinetic_energy)) kinetic_energy = eip_kinetic_energy
400 cpassert(.NOT. PRESENT(kinetic_energy))
401 CASE (use_pwdft_force)
402 cpassert(ASSOCIATED(force_env%pwdft_env))
403 cpassert(.NOT. PRESENT(qs_env))
404 cpassert(.NOT. PRESENT(fist_env))
405 CALL pwdft_env_get(force_env%pwdft_env, energy=pwdft_energy)
406 CALL pwdft_env_get(force_env%pwdft_env, cp_subsys=subsys)
407 IF (PRESENT(potential_energy)) potential_energy = pwdft_energy%etotal
408 cpassert(.NOT. PRESENT(kinetic_energy))
409 CASE (use_qmmm)
410 CALL qmmm_env_get(force_env%qmmm_env, &
411 subsys=subsys, &
412 potential_energy=potential_energy, &
413 kinetic_energy=kinetic_energy)
414 CASE (use_qmmmx)
415 CALL qmmmx_env_get(force_env%qmmmx_env, &
416 subsys=subsys, &
417 potential_energy=potential_energy, &
418 kinetic_energy=kinetic_energy)
419 CASE (use_mixed_force)
420 cpassert(ASSOCIATED(force_env%mixed_env))
421 cpassert(.NOT. PRESENT(input))
422 CALL get_mixed_env(force_env%mixed_env, &
423 mixed_energy=mixed_energy, &
424 subsys=subsys)
425 IF (PRESENT(potential_energy)) potential_energy = mixed_energy%pot
426 IF (PRESENT(kinetic_energy)) kinetic_energy = mixed_energy%kin
427 ! In embedding we only have potential energies (electronic energies)
428 CASE (use_embed)
429 cpassert(ASSOCIATED(force_env%embed_env))
430 cpassert(.NOT. PRESENT(input))
431 CALL get_embed_env(force_env%embed_env, &
432 pot_energy=potential_energy, &
433 subsys=subsys)
434 CASE (use_nnp_force)
435 cpassert(ASSOCIATED(force_env%nnp_env))
436 CALL nnp_env_get(force_env%nnp_env, &
437 nnp_potential_energy=potential_energy, &
438 subsys=subsys)
439 cpassert(.NOT. PRESENT(kinetic_energy))
440 CASE DEFAULT
441 cpabort("unknown in_use flag value ")
442 END SELECT
443
444 IF (PRESENT(force_env_section)) force_env_section => force_env%force_env_section
445 IF (PRESENT(in_use)) in_use = force_env%in_use
446 IF (PRESENT(method_name_id)) method_name_id = force_env%method_name_id
447 IF (PRESENT(fist_env)) THEN
448 fist_env => force_env%fist_env
449 END IF
450 IF (PRESENT(qs_env)) THEN
451 qs_env => force_env%qs_env
452 END IF
453 IF (PRESENT(eip_env)) THEN
454 eip_env => force_env%eip_env
455 END IF
456 IF (PRESENT(pwdft_env)) THEN
457 pwdft_env => force_env%pwdft_env
458 END IF
459 IF (PRESENT(nnp_env)) THEN
460 nnp_env => force_env%nnp_env
461 END IF
462 IF (PRESENT(para_env)) para_env => force_env%para_env
463 ! adjust the total energy for the metadynamics
464 IF (ASSOCIATED(force_env%meta_env)) THEN
465 IF (PRESENT(potential_energy)) THEN
466 potential_energy = potential_energy + &
467 force_env%meta_env%epot_s + &
468 force_env%meta_env%epot_walls + &
469 force_env%meta_env%hills_env%energy
470 END IF
471 IF (PRESENT(kinetic_energy)) THEN
472 kinetic_energy = kinetic_energy + force_env%meta_env%ekin_s
473 END IF
474 END IF
475 ! adjust the total energy for the flexible partitioning
476 IF (ASSOCIATED(force_env%fp_env) .AND. PRESENT(potential_energy)) THEN
477 IF (force_env%fp_env%use_fp) THEN
478 potential_energy = potential_energy + force_env%fp_env%energy
479 END IF
480 END IF
481 IF (PRESENT(potential_energy)) THEN
482 potential_energy = potential_energy + force_env%additional_potential
483 END IF
484 IF (PRESENT(additional_potential)) THEN
485 additional_potential = force_env%additional_potential
486 END IF
487 IF (PRESENT(cell)) THEN
488 CALL force_env_get(force_env, subsys=subsys_tmp)
489 CALL cp_subsys_get(subsys_tmp, cell=cell)
490 END IF
491 IF (PRESENT(fp_env)) fp_env => force_env%fp_env
492 IF (PRESENT(meta_env)) meta_env => force_env%meta_env
493 IF (PRESENT(sub_force_env)) sub_force_env => force_env%sub_force_env
494 IF (PRESENT(qmmm_env)) qmmm_env => force_env%qmmm_env
495 IF (PRESENT(qmmmx_env)) qmmmx_env => force_env%qmmmx_env
496 IF (PRESENT(mixed_env)) mixed_env => force_env%mixed_env
497 IF (PRESENT(embed_env)) embed_env => force_env%embed_env
498 IF (PRESENT(globenv)) globenv => force_env%globenv
499 IF (PRESENT(root_section)) root_section => force_env%root_section
500
501 END SUBROUTINE force_env_get
502
503! **************************************************************************************************
504!> \brief returns the number of atoms
505!> \param force_env the force_env you what information about
506!> \return the number of atoms
507!> \date 22.11.2010 updated (MK)
508!> \author fawzi
509! **************************************************************************************************
510 FUNCTION force_env_get_natom(force_env) RESULT(n_atom)
511
512 TYPE(force_env_type), INTENT(IN) :: force_env
513 INTEGER :: n_atom
514
515 TYPE(cp_subsys_type), POINTER :: subsys
516
517 n_atom = 0
518 NULLIFY (subsys)
519 CALL force_env_get(force_env, subsys=subsys)
520 CALL cp_subsys_get(subsys, natom=n_atom)
521
522 END FUNCTION force_env_get_natom
523
524! **************************************************************************************************
525!> \brief returns the number of particles in a force environment
526!> \param force_env the force_env you what information about
527!> \return the number of particles
528!> \date 22.11.2010 (MK)
529!> \author Matthias Krack
530! **************************************************************************************************
531 FUNCTION force_env_get_nparticle(force_env) RESULT(n_particle)
532
533 TYPE(force_env_type), INTENT(IN) :: force_env
534 INTEGER :: n_particle
535
536 TYPE(cp_subsys_type), POINTER :: subsys
537
538 n_particle = 0
539 NULLIFY (subsys)
540 CALL force_env_get(force_env, subsys=subsys)
541 CALL cp_subsys_get(subsys, nparticle=n_particle)
542
543 END FUNCTION force_env_get_nparticle
544
545! **************************************************************************************************
546!> \brief returns the particle forces in a dimension(*) array
547!> \param force_env the force_env you want to get the forces
548!> \param frc the array of the forces
549!> \param n ...
550!> \date 22.11.2010 Creation
551!> \author Matthias Krack
552! **************************************************************************************************
553 SUBROUTINE force_env_get_frc(force_env, frc, n)
554
555 TYPE(force_env_type), INTENT(IN) :: force_env
556 REAL(kind=dp), DIMENSION(*), INTENT(OUT) :: frc
557 INTEGER, INTENT(IN) :: n
558
559 CHARACTER(LEN=*), PARAMETER :: routinen = 'force_env_get_frc'
560
561 INTEGER :: handle
562 TYPE(cp_subsys_type), POINTER :: subsys
563
564 CALL timeset(routinen, handle)
565 cpassert(force_env%ref_count > 0)
566 CALL force_env_get(force_env, subsys=subsys)
567 CALL pack_subsys_particles(subsys=subsys, f=frc(1:n))
568 CALL timestop(handle)
569
570 END SUBROUTINE force_env_get_frc
571
572! **************************************************************************************************
573!> \brief returns the particle positions in a dimension(*) array
574!> \param force_env the force_env you want to get the positions
575!> \param pos the array of the positions
576!> \param n ...
577!> \date 22.11.2010 updated (MK)
578!> \author fawzi
579! **************************************************************************************************
580 SUBROUTINE force_env_get_pos(force_env, pos, n)
581
582 TYPE(force_env_type), INTENT(IN) :: force_env
583 REAL(kind=dp), DIMENSION(*), INTENT(OUT) :: pos
584 INTEGER, INTENT(IN) :: n
585
586 CHARACTER(LEN=*), PARAMETER :: routinen = 'force_env_get_pos'
587
588 INTEGER :: handle
589 TYPE(cp_subsys_type), POINTER :: subsys
590
591 CALL timeset(routinen, handle)
592 cpassert(force_env%ref_count > 0)
593 CALL force_env_get(force_env, subsys=subsys)
594 CALL pack_subsys_particles(subsys=subsys, r=pos(1:n))
595 CALL timestop(handle)
596
597 END SUBROUTINE force_env_get_pos
598
599! **************************************************************************************************
600!> \brief returns the particle velocities in a dimension(*) array
601!> \param force_env the force_env you want to get the velocities
602!> \param vel the array of the velocities
603!> \param n ...
604!> \date 22.11.2010 Creation (MK)
605!> \author Matthias Krack
606! **************************************************************************************************
607 SUBROUTINE force_env_get_vel(force_env, vel, n)
608
609 TYPE(force_env_type), INTENT(IN) :: force_env
610 REAL(kind=dp), DIMENSION(*), INTENT(OUT) :: vel
611 INTEGER, INTENT(IN) :: n
612
613 CHARACTER(LEN=*), PARAMETER :: routinen = 'force_env_get_vel'
614
615 INTEGER :: handle
616 TYPE(cp_subsys_type), POINTER :: subsys
617
618 CALL timeset(routinen, handle)
619 cpassert(force_env%ref_count > 0)
620 CALL force_env_get(force_env, subsys=subsys)
621 CALL pack_subsys_particles(subsys=subsys, v=vel(1:n))
622 CALL timestop(handle)
623
624 END SUBROUTINE force_env_get_vel
625
626! **************************************************************************************************
627!> \brief changes some attributes of the force_env
628!> \param force_env the force environment where the cell should be changed
629!> \param meta_env the new meta environment
630!> \param fp_env ...
631!> \param force_env_section ...
632!> \param method_name_id ...
633!> \param additional_potential ...
634!> \par History
635!> 09.2003 created [fawzi]
636!> \author Fawzi Mohamed
637! **************************************************************************************************
638 SUBROUTINE force_env_set(force_env, meta_env, fp_env, force_env_section, &
639 method_name_id, additional_potential)
640
641 TYPE(force_env_type), INTENT(INOUT) :: force_env
642 TYPE(meta_env_type), OPTIONAL, POINTER :: meta_env
643 TYPE(fp_type), OPTIONAL, POINTER :: fp_env
644 TYPE(section_vals_type), OPTIONAL, POINTER :: force_env_section
645 INTEGER, OPTIONAL :: method_name_id
646 REAL(kind=dp), INTENT(IN), OPTIONAL :: additional_potential
647
648 cpassert(force_env%ref_count > 0)
649 IF (PRESENT(meta_env)) THEN
650 IF (ASSOCIATED(force_env%meta_env)) THEN
651 CALL meta_env_release(force_env%meta_env)
652 DEALLOCATE (force_env%meta_env)
653 END IF
654 force_env%meta_env => meta_env
655 END IF
656 IF (PRESENT(fp_env)) THEN
657 IF (ASSOCIATED(force_env%fp_env)) CALL fp_env_release(force_env%fp_env)
658 force_env%fp_env => fp_env
659 END IF
660 IF (PRESENT(force_env_section)) THEN
661 IF (ASSOCIATED(force_env_section)) THEN
662 CALL section_vals_retain(force_env_section)
663 CALL section_vals_release(force_env%force_env_section)
664 force_env%force_env_section => force_env_section
665 END IF
666 END IF
667 IF (PRESENT(additional_potential)) THEN
668 force_env%additional_potential = additional_potential
669 END IF
670 IF (PRESENT(method_name_id)) THEN
671 force_env%method_name_id = method_name_id
672 END IF
673
674 END SUBROUTINE force_env_set
675
676! **************************************************************************************************
677!> \brief returns the order of the multiple force_env
678!> \param force_env_sections ...
679!> \param root_section ...
680!> \param i_force_eval ...
681!> \param nforce_eval ...
682!> \author teo
683! **************************************************************************************************
684 SUBROUTINE multiple_fe_list(force_env_sections, root_section, i_force_eval, nforce_eval)
685
686 TYPE(section_vals_type), INTENT(IN) :: force_env_sections, root_section
687 INTEGER, DIMENSION(:), POINTER :: i_force_eval
688 INTEGER :: nforce_eval
689
690 INTEGER :: iforce_eval, main_force_eval
691 INTEGER, DIMENSION(:), POINTER :: my_i_force_eval
692
693! Let's treat the case of Multiple force_eval
694
695 CALL section_vals_get(force_env_sections, n_repetition=nforce_eval)
696 CALL section_vals_val_get(root_section, "MULTIPLE_FORCE_EVALS%FORCE_EVAL_ORDER", &
697 i_vals=my_i_force_eval)
698 ALLOCATE (i_force_eval(nforce_eval))
699 IF (nforce_eval > 0) THEN
700 IF (nforce_eval == SIZE(my_i_force_eval)) THEN
701 i_force_eval = my_i_force_eval
702 ELSE
703 ! The difference in the amount of defined force_env MUST be one..
704 cpassert(nforce_eval - SIZE(my_i_force_eval) == 1)
705 DO iforce_eval = 1, nforce_eval
706 IF (any(my_i_force_eval == iforce_eval)) cycle
707 main_force_eval = iforce_eval
708 EXIT
709 END DO
710 i_force_eval(1) = main_force_eval
711 i_force_eval(2:nforce_eval) = my_i_force_eval
712 END IF
713 END IF
714
715 END SUBROUTINE multiple_fe_list
716
717END MODULE force_env_types
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_rm_default_logger
subroutine, public cp_rm_default_logger()
the cousin of cp_add_default_logger, decrements the stack, so that the default logger is what it has ...
Definition cp_log_handling.F:213
cp_log_handling::cp_add_default_logger
subroutine, public cp_add_default_logger(logger)
adds a default logger. MUST be called before logging occours
Definition cp_log_handling.F:188
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_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
eip_environment_types
The environment for the empirical interatomic potential methods.
Definition eip_environment_types.F:14
eip_environment_types::eip_env_release
subroutine, public eip_env_release(eip_env)
Releases the given eip environment (see doc/ReferenceCounting.html)
Definition eip_environment_types.F:110
eip_environment_types::eip_env_get
subroutine, public eip_env_get(eip_env, eip_model, eip_energy, eip_energy_var, eip_forces, coord_avg, coord_var, count, subsys, atomic_kind_set, particle_set, local_particles, molecule_kind_set, molecule_set, local_molecules, eip_input, force_env_input, cell, cell_ref, use_ref_cell, eip_kinetic_energy, eip_potential_energy, virial)
Returns various attributes of the eip environment.
Definition eip_environment_types.F:174
embed_types
Definition embed_types.F:8
embed_types::get_embed_env
subroutine, public get_embed_env(embed_env, atomic_kind_set, particle_set, local_particles, local_molecules, molecule_kind_set, molecule_set, cell, cell_ref, para_env, sub_para_env, subsys, input, results, pot_energy)
Get the embed environment.
Definition embed_types.F:167
embed_types::embed_env_release
subroutine, public embed_env_release(embed_env)
...
Definition embed_types.F:326
fist_energy_types
Definition fist_energy_types.F:13
fist_environment_types
Definition fist_environment_types.F:15
fist_environment_types::fist_env_release
subroutine, public fist_env_release(fist_env)
releases the given fist_env (see doc/ReferenceCounting.html)
Definition fist_environment_types.F:427
fist_environment_types::fist_env_get
subroutine, public fist_env_get(fist_env, atomic_kind_set, particle_set, ewald_pw, local_particles, local_molecules, molecule_kind_set, molecule_set, cell, cell_ref, ewald_env, fist_nonbond_env, thermo, para_env, subsys, qmmm, qmmm_env, input, shell_model, shell_model_ad, shell_particle_set, core_particle_set, multipoles, results, exclusions, efield)
Purpose: Get the FIST environment.
Definition fist_environment_types.F:140
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::force_env_get_vel
subroutine, public force_env_get_vel(force_env, vel, n)
returns the particle velocities in a dimension(*) array
Definition force_env_types.F:608
force_env_types::use_qmmm
integer, parameter, public use_qmmm
Definition force_env_types.F:79
force_env_types::multiple_fe_list
subroutine, public multiple_fe_list(force_env_sections, root_section, i_force_eval, nforce_eval)
returns the order of the multiple force_env
Definition force_env_types.F:685
force_env_types::use_prog_name
character(len=10), dimension(501:509), parameter, public use_prog_name
Definition force_env_types.F:89
force_env_types::use_mixed_force
integer, parameter, public use_mixed_force
Definition force_env_types.F:79
force_env_types::use_eip_force
integer, parameter, public use_eip_force
Definition force_env_types.F:79
force_env_types::use_embed
integer, parameter, public use_embed
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_retain
subroutine, public force_env_retain(force_env)
retains the given force env
Definition force_env_types.F:183
force_env_types::force_env_get_pos
subroutine, public force_env_get_pos(force_env, pos, n)
returns the particle positions in a dimension(*) array
Definition force_env_types.F:581
force_env_types::force_env_set
subroutine, public force_env_set(force_env, meta_env, fp_env, force_env_section, method_name_id, additional_potential)
changes some attributes of the force_env
Definition force_env_types.F:640
force_env_types::use_qs_force
integer, parameter, public use_qs_force
Definition force_env_types.F:79
force_env_types::force_env_get_frc
subroutine, public force_env_get_frc(force_env, frc, n)
returns the particle forces in a dimension(*) array
Definition force_env_types.F:554
force_env_types::use_pwdft_force
integer, parameter, public use_pwdft_force
Definition force_env_types.F:79
force_env_types::use_nnp_force
integer, parameter, public use_nnp_force
Definition force_env_types.F:79
force_env_types::force_env_release
recursive subroutine, public force_env_release(force_env)
releases the given force env
Definition force_env_types.F:200
force_env_types::use_fist_force
integer, parameter, public use_fist_force
Definition force_env_types.F:79
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
fp_types
types used in the flexible partitioning scheme
Definition fp_types.F:14
fp_types::fp_env_release
subroutine, public fp_env_release(fp_env)
...
Definition fp_types.F:80
global_types
Define type storing the global information of a run. Keep the amount of stored data small....
Definition global_types.F:21
global_types::globenv_release
subroutine, public globenv_release(globenv)
Releases the global environment globenv.
Definition global_types.F:133
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_retain
subroutine, public section_vals_retain(section_vals)
retains the given section values (see doc/ReferenceCounting.html)
Definition input_section_types.F:631
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:697
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
input_section_types::section_vals_release
recursive subroutine, public section_vals_release(section_vals)
releases the given object
Definition input_section_types.F:646
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
message_passing::mp_para_env_release
subroutine, public mp_para_env_release(para_env)
releases the para object (to be called when you don't want anymore the shared copy of this object)
Definition message_passing.F:2027
metadynamics_types
defines types for metadynamics calculation
Definition metadynamics_types.F:13
metadynamics_types::meta_env_release
subroutine, public meta_env_release(meta_env)
releases the meta_env
Definition metadynamics_types.F:246
mixed_energy_types
Definition mixed_energy_types.F:12
mixed_environment_types
Definition mixed_environment_types.F:11
mixed_environment_types::mixed_env_release
subroutine, public mixed_env_release(mixed_env)
releases the given mixed_env (see doc/ReferenceCounting.html)
Definition mixed_environment_types.F:296
mixed_environment_types::get_mixed_env
subroutine, public get_mixed_env(mixed_env, atomic_kind_set, particle_set, local_particles, local_molecules, molecule_kind_set, molecule_set, cell, cell_ref, mixed_energy, para_env, sub_para_env, subsys, input, results, cdft_control)
Get the MIXED environment.
Definition mixed_environment_types.F:130
nnp_environment_types
Data types for neural network potentials.
Definition nnp_environment_types.F:13
nnp_environment_types::nnp_env_get
subroutine, public nnp_env_get(nnp_env, nnp_forces, subsys, atomic_kind_set, particle_set, local_particles, molecule_kind_set, molecule_set, local_molecules, nnp_input, force_env_input, cell, cell_ref, use_ref_cell, nnp_potential_energy, virial)
Returns various attributes of the nnp environment.
Definition nnp_environment_types.F:418
nnp_environment_types::nnp_env_release
subroutine, public nnp_env_release(nnp_env)
Release data structure that holds all the information for neural network potentials.
Definition nnp_environment_types.F:276
pwdft_environment_types
The type definitions for the PWDFT environment.
Definition pwdft_environment_types.F:14
pwdft_environment_types::pwdft_env_get
subroutine, public pwdft_env_get(pwdft_env, pwdft_input, force_env_input, xc_input, cp_subsys, qs_subsys, para_env, energy, forces, stress, sctx, gs_handler, ks_handler)
Returns various attributes of the pwdft environment.
Definition pwdft_environment_types.F:146
pwdft_environment_types::pwdft_env_release
subroutine, public pwdft_env_release(pwdft_env)
Releases the given pwdft environment (see doc/ReferenceCounting.html)
Definition pwdft_environment_types.F:100
qmmm_types
Basic container type for QM/MM.
Definition qmmm_types.F:12
qmmm_types::qmmm_env_release
subroutine, public qmmm_env_release(qmmm_env)
releases the given qmmm_env (see doc/ReferenceCounting.html)
Definition qmmm_types.F:81
qmmm_types::qmmm_env_get
subroutine, public qmmm_env_get(qmmm_env, subsys, potential_energy, kinetic_energy)
...
Definition qmmm_types.F:50
qmmmx_types
Basic container type for QM/MM with force mixing.
Definition qmmmx_types.F:12
qmmmx_types::qmmmx_env_release
subroutine, public qmmmx_env_release(qmmmx_env)
releases the given qmmmx_env (see doc/ReferenceCounting.html)
Definition qmmmx_types.F:61
qmmmx_types::qmmmx_env_get
subroutine, public qmmmx_env_get(qmmmx_env, subsys, potential_energy, kinetic_energy)
...
Definition qmmmx_types.F:42
qs_energy_types
Definition qs_energy_types.F:14
qs_energy
Perform a QUICKSTEP wavefunction optimization (single point)
Definition qs_energy.F:14
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::qs_env_release
subroutine, public qs_env_release(qs_env)
releases the given qs_env (see doc/ReferenceCounting.html)
Definition qs_environment_types.F:1366
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:502
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
cp_subsys_types::cp_subsys_type
represents a system: atoms, molecules, their pos,vel,...
Definition cp_subsys_types.F:89
eip_environment_types::eip_environment_type
The empirical interatomic potential environment.
Definition eip_environment_types.F:83
embed_types::embed_env_type
Embedding environment type.
Definition embed_types.F:127
fist_energy_types::fist_energy_type
Definition fist_energy_types.F:24
fist_environment_types::fist_environment_type
Definition fist_environment_types.F:71
force_env_types::force_env_p_type
allows for the creation of an array of force_env
Definition force_env_types.F:167
force_env_types::force_env_type
wrapper to abstract the force evaluation of the various methods
Definition force_env_types.F:139
fp_types::fp_type
Definition fp_types.F:37
global_types::global_environment_type
contains the initially parsed file and the initial parallel environment
Definition global_types.F:66
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
metadynamics_types::meta_env_type
defines meta_env type
Definition metadynamics_types.F:94
mixed_energy_types::mixed_energy_type
Definition mixed_energy_types.F:22
mixed_environment_types::mixed_environment_type
Definition mixed_environment_types.F:64
nnp_environment_types::nnp_type
Main data type collecting all relevant data for neural network potentials.
Definition nnp_environment_types.F:83
pwdft_environment_types::pwdft_energy_type
The PWDFT energy type.
Definition pwdft_environment_types.F:55
pwdft_environment_types::pwdft_environment_type
The PWDFT environment type.
Definition pwdft_environment_types.F:67
qmmm_types::qmmm_env_type
Definition qmmm_types.F:34
qmmmx_types::qmmmx_env_type
Definition qmmmx_types.F:27
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:215