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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 2000-2025 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 ipi_environment_types, ONLY: ipi_env_get,&
46 ipi_env_release,&
47 ipi_environment_type
48 USE ipi_server, ONLY: shutdown_server
49 USE kinds, ONLY: dp
50 USE message_passing, ONLY: mp_para_env_release,&
51 mp_para_env_type
52 USE metadynamics_types, ONLY: meta_env_release,&
53 meta_env_type
54 USE mixed_energy_types, ONLY: mixed_energy_type
55 USE mixed_environment_types, ONLY: get_mixed_env,&
56 mixed_env_release,&
57 mixed_environment_type
58 USE nnp_environment_types, ONLY: nnp_env_get,&
59 nnp_env_release,&
60 nnp_type
61 USE pwdft_environment_types, ONLY: pwdft_energy_type,&
62 pwdft_env_get,&
63 pwdft_env_release,&
64 pwdft_environment_type
65 USE qmmm_types, ONLY: qmmm_env_get,&
66 qmmm_env_release,&
67 qmmm_env_type
68 USE qmmmx_types, ONLY: qmmmx_env_get,&
69 qmmmx_env_release,&
70 qmmmx_env_type
71 USE qs_energy_types, ONLY: qs_energy_type
72 USE qs_environment_types, ONLY: get_qs_env,&
73 qs_env_release,&
74 qs_environment_type
75#include "./base/base_uses.f90"
76
77 IMPLICIT NONE
78
79 PRIVATE
80
81 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'force_env_types'
82
83 INTEGER, PARAMETER, PUBLIC :: use_fist_force = 501, &
84 use_qs_force = 502, &
85 use_qmmm = 503, &
86 use_qmmmx = 504, &
87 use_eip_force = 505, &
88 use_mixed_force = 506, &
89 use_embed = 507, &
90 use_pwdft_force = 508, &
91 use_nnp_force = 509, &
92 use_ipi = 510
93
94 CHARACTER(LEN=10), DIMENSION(501:510), PARAMETER, PUBLIC :: &
95 use_prog_name = (/ &
96 "FIST ", &
97 "QS ", &
98 "QMMM ", &
99 "QMMMX ", &
100 "EIP ", &
101 "MIXED ", &
102 "EMBED ", &
103 "SIRIUS", &
104 "NNP ", &
105 "IPI "/)
106
107 PUBLIC :: force_env_type, &
108 force_env_p_type
109
110 PUBLIC :: force_env_retain, &
111 force_env_release, &
112 force_env_get, &
113 force_env_get_natom, &
114 force_env_get_nparticle, &
115 force_env_get_frc, &
116 force_env_get_pos, &
117 force_env_get_vel, &
118 force_env_set, &
119 multiple_fe_list
120
121! **************************************************************************************************
122!> \brief wrapper to abstract the force evaluation of the various methods
123!> \param ref_count reference count (see doc/ReferenceCounting.html)
124!> \param in_use which method is in use
125!> \param fist_env the fist environment (allocated only if fist is in use)
126!> \param qs_env qs_env (activated only if quickstep is in use)
127!> \param globenv the globenv to have the input that generated this force_env
128!> \param para_env the parallel environment that contains all the parallel
129!> environment of the fragments
130!> \param meta_env the metadynamics environment, allocated if there is
131!> metadynamics
132!> \param fp_env the flexible partitioning environment
133!> read-only attributes (get them *only* through force_env_get):
134!> \param subsys the fragments that build up the actual system.
135!> \param cell the cell of the actual system
136!> \note
137!> as always direct manipulation of these attributes can have very
138!> bad effects. In this case it can be quite bad and the variables
139!> might not be up to date. You are warned, use only the get method...
140!> \par History
141!> 04.2003 created [fawzi]
142!> 07.2003 tried to adapt to multiple mpi groups
143!> \author fawzi
144! **************************************************************************************************
145 TYPE force_env_type
146 INTEGER :: ref_count = 0, in_use = 0, method_name_id = 0
147 REAL(kind=dp) :: additional_potential = 0.0_dp
148 TYPE(fist_environment_type), POINTER :: fist_env => null()
149 TYPE(meta_env_type), POINTER :: meta_env => null()
150 TYPE(fp_type), POINTER :: fp_env => null()
151 TYPE(qs_environment_type), POINTER :: qs_env => null()
152 TYPE(eip_environment_type), POINTER :: eip_env => null()
153 TYPE(pwdft_environment_type), POINTER :: pwdft_env => null()
154 TYPE(global_environment_type), POINTER :: globenv => null()
155 TYPE(mp_para_env_type), POINTER :: para_env => null()
156 TYPE(force_env_p_type), DIMENSION(:), POINTER :: sub_force_env => null()
157 TYPE(qmmm_env_type), POINTER :: qmmm_env => null()
158 TYPE(qmmmx_env_type), POINTER :: qmmmx_env => null()
159 TYPE(mixed_environment_type), POINTER :: mixed_env => null()
160 TYPE(nnp_type), POINTER :: nnp_env => null()
161 TYPE(embed_env_type), POINTER :: embed_env => null()
162 TYPE(ipi_environment_type), POINTER :: ipi_env => null()
163 TYPE(section_vals_type), POINTER :: force_env_section => null()
164 TYPE(section_vals_type), POINTER :: root_section => null()
165 END TYPE force_env_type
166
167! **************************************************************************************************
168!> \brief allows for the creation of an array of force_env
169!> \param force_env a force environment (see above)
170!> \note
171!> added by MJM for MC swap moves
172!> \author MJM
173! **************************************************************************************************
174 TYPE force_env_p_type
175 TYPE(force_env_type), POINTER :: force_env => null()
176 END TYPE force_env_p_type
177
178CONTAINS
179
180! **************************************************************************************************
181!> \brief retains the given force env
182!> \param force_env the force environment to retain
183!> \par History
184!> 04.2003 created [fawzi]
185!> \author fawzi
186!> \note
187!> see doc/ReferenceCounting.html
188! **************************************************************************************************
189 SUBROUTINE force_env_retain(force_env)
190 TYPE(force_env_type), POINTER :: force_env
191
192 cpassert(ASSOCIATED(force_env))
193 cpassert(force_env%ref_count > 0)
194 force_env%ref_count = force_env%ref_count + 1
195 END SUBROUTINE force_env_retain
196
197! **************************************************************************************************
198!> \brief releases the given force env
199!> \param force_env the force environment to release
200!> \par History
201!> 04.2003 created [fawzi]
202!> \author fawzi
203!> \note
204!> see doc/ReferenceCounting.html
205! **************************************************************************************************
206 RECURSIVE SUBROUTINE force_env_release(force_env)
207 TYPE(force_env_type), POINTER :: force_env
208
209 INTEGER :: i, my_group
210 TYPE(cp_logger_type), POINTER :: my_logger
211
212 IF (ASSOCIATED(force_env)) THEN
213 cpassert(force_env%ref_count > 0)
214 force_env%ref_count = force_env%ref_count - 1
215 IF (force_env%ref_count == 0) THEN
216 ! Deallocate SUB_FORCE_ENV
217 IF (ASSOCIATED(force_env%sub_force_env)) THEN
218 DO i = 1, SIZE(force_env%sub_force_env)
219 IF (.NOT. ASSOCIATED(force_env%sub_force_env(i)%force_env)) cycle
220 ! Use the proper logger to deallocate..
221 IF (force_env%in_use == use_mixed_force) THEN
222 my_group = force_env%mixed_env%group_distribution(force_env%para_env%mepos)
223 my_logger => force_env%mixed_env%sub_logger(my_group + 1)%p
224 CALL cp_add_default_logger(my_logger)
225 END IF
226 ! The same for embedding
227 IF (force_env%in_use == use_embed) THEN
228 my_group = force_env%embed_env%group_distribution(force_env%para_env%mepos)
229 my_logger => force_env%embed_env%sub_logger(my_group + 1)%p
230 CALL cp_add_default_logger(my_logger)
231 END IF
232 CALL force_env_release(force_env%sub_force_env(i)%force_env)
233 IF (force_env%in_use == use_mixed_force) &
234 CALL cp_rm_default_logger()
235 IF (force_env%in_use == use_embed) &
236 CALL cp_rm_default_logger()
237 END DO
238 DEALLOCATE (force_env%sub_force_env)
239 END IF
240
241 SELECT CASE (force_env%in_use)
242 CASE (use_fist_force)
243 CALL fist_env_release(force_env%fist_env)
244 DEALLOCATE (force_env%fist_env)
245 CASE (use_qs_force)
246 CALL qs_env_release(force_env%qs_env)
247 DEALLOCATE (force_env%qs_env)
248 CASE (use_eip_force)
249 CALL eip_env_release(force_env%eip_env)
250 DEALLOCATE (force_env%eip_env)
251 CASE (use_pwdft_force)
252 CALL pwdft_env_release(force_env%pwdft_env)
253 DEALLOCATE (force_env%pwdft_env)
254 CASE (use_mixed_force)
255 CALL mixed_env_release(force_env%mixed_env)
256 DEALLOCATE (force_env%mixed_env)
257 CASE (use_nnp_force)
258 CALL nnp_env_release(force_env%nnp_env)
259 DEALLOCATE (force_env%nnp_env)
260 CASE (use_embed)
261 CALL embed_env_release(force_env%embed_env)
262 DEALLOCATE (force_env%embed_env)
263 CASE (use_ipi)
264 CALL shutdown_server(force_env%ipi_env)
265 CALL ipi_env_release(force_env%ipi_env)
266 DEALLOCATE (force_env%ipi_env)
267 END SELECT
268 CALL globenv_release(force_env%globenv)
269 CALL mp_para_env_release(force_env%para_env)
270 ! Not deallocated
271 cpassert(.NOT. ASSOCIATED(force_env%fist_env))
272 cpassert(.NOT. ASSOCIATED(force_env%qs_env))
273 cpassert(.NOT. ASSOCIATED(force_env%eip_env))
274 cpassert(.NOT. ASSOCIATED(force_env%pwdft_env))
275 cpassert(.NOT. ASSOCIATED(force_env%mixed_env))
276 cpassert(.NOT. ASSOCIATED(force_env%nnp_env))
277 cpassert(.NOT. ASSOCIATED(force_env%embed_env))
278 cpassert(.NOT. ASSOCIATED(force_env%ipi_env))
279 IF (ASSOCIATED(force_env%meta_env)) THEN
280 CALL meta_env_release(force_env%meta_env)
281 DEALLOCATE (force_env%meta_env)
282 END IF
283 IF (ASSOCIATED(force_env%fp_env)) THEN
284 CALL fp_env_release(force_env%fp_env)
285 DEALLOCATE (force_env%fp_env)
286 END IF
287 IF (ASSOCIATED(force_env%qmmm_env)) THEN
288 CALL qmmm_env_release(force_env%qmmm_env)
289 DEALLOCATE (force_env%qmmm_env)
290 END IF
291 IF (ASSOCIATED(force_env%qmmmx_env)) THEN
292 CALL qmmmx_env_release(force_env%qmmmx_env)
293 DEALLOCATE (force_env%qmmmx_env)
294 END IF
295 CALL section_vals_release(force_env%force_env_section)
296 CALL section_vals_release(force_env%root_section)
297 DEALLOCATE (force_env)
298 END IF
299 END IF
300 NULLIFY (force_env)
301 END SUBROUTINE force_env_release
302
303! **************************************************************************************************
304!> \brief returns various attributes about the force environment
305!> \param force_env the force environment you what informations about
306!> \param in_use ...
307!> \param fist_env ...
308!> \param qs_env ...
309!> \param meta_env ...
310!> \param fp_env ...
311!> \param subsys ...
312!> \param para_env ...
313!> \param potential_energy ...
314!> \param additional_potential ...
315!> \param kinetic_energy ...
316!> \param harmonic_shell ...
317!> \param kinetic_shell ...
318!> \param cell ...
319!> \param sub_force_env ...
320!> \param qmmm_env ...
321!> \param qmmmx_env ...
322!> \param eip_env ...
323!> \param pwdft_env ...
324!> \param globenv ...
325!> \param input ...
326!> \param force_env_section ...
327!> \param method_name_id ...
328!> \param root_section ...
329!> \param mixed_env ...
330!> \param nnp_env ...
331!> \param embed_env ...
332!> \param ipi_env ...
333!> \par History
334!> 04.2003 created [fawzi]
335!> \author fawzi
336! **************************************************************************************************
337 RECURSIVE SUBROUTINE force_env_get(force_env, in_use, fist_env, qs_env, &
338 meta_env, fp_env, subsys, para_env, potential_energy, additional_potential, &
339 kinetic_energy, harmonic_shell, kinetic_shell, cell, sub_force_env, &
340 qmmm_env, qmmmx_env, eip_env, pwdft_env, globenv, input, force_env_section, &
341 method_name_id, root_section, mixed_env, nnp_env, embed_env, ipi_env)
342 TYPE(force_env_type), INTENT(IN) :: force_env
343 INTEGER, INTENT(out), OPTIONAL :: in_use
344 TYPE(fist_environment_type), OPTIONAL, POINTER :: fist_env
345 TYPE(qs_environment_type), OPTIONAL, POINTER :: qs_env
346 TYPE(meta_env_type), OPTIONAL, POINTER :: meta_env
347 TYPE(fp_type), OPTIONAL, POINTER :: fp_env
348 TYPE(cp_subsys_type), OPTIONAL, POINTER :: subsys
349 TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env
350 REAL(kind=dp), INTENT(OUT), OPTIONAL :: potential_energy, additional_potential, &
351 kinetic_energy, harmonic_shell, &
352 kinetic_shell
353 TYPE(cell_type), OPTIONAL, POINTER :: cell
354 TYPE(force_env_p_type), DIMENSION(:), OPTIONAL, &
355 POINTER :: sub_force_env
356 TYPE(qmmm_env_type), OPTIONAL, POINTER :: qmmm_env
357 TYPE(qmmmx_env_type), OPTIONAL, POINTER :: qmmmx_env
358 TYPE(eip_environment_type), OPTIONAL, POINTER :: eip_env
359 TYPE(pwdft_environment_type), OPTIONAL, POINTER :: pwdft_env
360 TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
361 TYPE(section_vals_type), OPTIONAL, POINTER :: input, force_env_section
362 INTEGER, INTENT(out), OPTIONAL :: method_name_id
363 TYPE(section_vals_type), OPTIONAL, POINTER :: root_section
364 TYPE(mixed_environment_type), OPTIONAL, POINTER :: mixed_env
365 TYPE(nnp_type), OPTIONAL, POINTER :: nnp_env
366 TYPE(embed_env_type), OPTIONAL, POINTER :: embed_env
367 TYPE(ipi_environment_type), OPTIONAL, POINTER :: ipi_env
368
369 REAL(kind=dp) :: eip_kinetic_energy, eip_potential_energy
370 TYPE(cp_subsys_type), POINTER :: subsys_tmp
371 TYPE(fist_energy_type), POINTER :: thermo
372 TYPE(mixed_energy_type), POINTER :: mixed_energy
373 TYPE(pwdft_energy_type), POINTER :: pwdft_energy
374 TYPE(qs_energy_type), POINTER :: qs_energy
375
376 NULLIFY (subsys_tmp)
377
378 cpassert(force_env%ref_count > 0)
379
380 SELECT CASE (force_env%in_use)
381 CASE (use_qs_force)
382 cpassert(ASSOCIATED(force_env%qs_env))
383 cpassert(.NOT. PRESENT(fist_env))
384 cpassert(.NOT. PRESENT(eip_env))
385 cpassert(.NOT. PRESENT(pwdft_env))
386 cpassert(.NOT. PRESENT(ipi_env))
387 CALL get_qs_env(force_env%qs_env, &
388 energy=qs_energy, &
389 input=input, &
390 cp_subsys=subsys)
391 IF (PRESENT(potential_energy)) potential_energy = qs_energy%total
392 cpassert(.NOT. PRESENT(kinetic_energy))
393 CASE (use_fist_force)
394 cpassert(ASSOCIATED(force_env%fist_env))
395 cpassert(.NOT. PRESENT(input))
396 CALL fist_env_get(force_env%fist_env, &
397 thermo=thermo, &
398 subsys=subsys)
399 IF (PRESENT(potential_energy)) potential_energy = thermo%pot
400 IF (PRESENT(kinetic_energy)) kinetic_energy = thermo%kin
401 IF (PRESENT(kinetic_shell)) kinetic_shell = thermo%kin_shell
402 IF (PRESENT(harmonic_shell)) harmonic_shell = thermo%harm_shell
403 CASE (use_eip_force)
404 cpassert(ASSOCIATED(force_env%eip_env))
405 cpassert(.NOT. PRESENT(qs_env))
406 cpassert(.NOT. PRESENT(fist_env))
407 cpassert(.NOT. PRESENT(ipi_env))
408 CALL eip_env_get(force_env%eip_env, &
409 eip_potential_energy=eip_potential_energy, &
410 eip_kinetic_energy=eip_kinetic_energy, &
411 subsys=subsys)
412 IF (PRESENT(potential_energy)) THEN
413 potential_energy = eip_potential_energy
414 END IF
415 IF (PRESENT(kinetic_energy)) kinetic_energy = eip_kinetic_energy
416 cpassert(.NOT. PRESENT(kinetic_energy))
417 CASE (use_pwdft_force)
418 cpassert(ASSOCIATED(force_env%pwdft_env))
419 cpassert(.NOT. PRESENT(qs_env))
420 cpassert(.NOT. PRESENT(fist_env))
421 cpassert(.NOT. PRESENT(ipi_env))
422 CALL pwdft_env_get(force_env%pwdft_env, energy=pwdft_energy)
423 CALL pwdft_env_get(force_env%pwdft_env, cp_subsys=subsys)
424 IF (PRESENT(potential_energy)) potential_energy = pwdft_energy%etotal
425 cpassert(.NOT. PRESENT(kinetic_energy))
426 CASE (use_qmmm)
427 CALL qmmm_env_get(force_env%qmmm_env, &
428 subsys=subsys, &
429 potential_energy=potential_energy, &
430 kinetic_energy=kinetic_energy)
431 CASE (use_qmmmx)
432 CALL qmmmx_env_get(force_env%qmmmx_env, &
433 subsys=subsys, &
434 potential_energy=potential_energy, &
435 kinetic_energy=kinetic_energy)
436 CASE (use_mixed_force)
437 cpassert(ASSOCIATED(force_env%mixed_env))
438 cpassert(.NOT. PRESENT(input))
439 CALL get_mixed_env(force_env%mixed_env, &
440 mixed_energy=mixed_energy, &
441 subsys=subsys)
442 IF (PRESENT(potential_energy)) potential_energy = mixed_energy%pot
443 IF (PRESENT(kinetic_energy)) kinetic_energy = mixed_energy%kin
444 ! In embedding we only have potential energies (electronic energies)
445 CASE (use_embed)
446 cpassert(ASSOCIATED(force_env%embed_env))
447 cpassert(.NOT. PRESENT(input))
448 CALL get_embed_env(force_env%embed_env, &
449 pot_energy=potential_energy, &
450 subsys=subsys)
451 CASE (use_nnp_force)
452 cpassert(ASSOCIATED(force_env%nnp_env))
453 cpassert(.NOT. PRESENT(ipi_env))
454 CALL nnp_env_get(force_env%nnp_env, &
455 nnp_potential_energy=potential_energy, &
456 subsys=subsys)
457 cpassert(.NOT. PRESENT(kinetic_energy))
458 CASE (use_ipi)
459 CALL ipi_env_get(force_env%ipi_env, &
460 ipi_energy=potential_energy, &
461 subsys=subsys)
462 CASE DEFAULT
463 cpabort("unknown in_use flag value ")
464 END SELECT
465
466 IF (PRESENT(force_env_section)) force_env_section => force_env%force_env_section
467 IF (PRESENT(in_use)) in_use = force_env%in_use
468 IF (PRESENT(method_name_id)) method_name_id = force_env%method_name_id
469 IF (PRESENT(fist_env)) THEN
470 fist_env => force_env%fist_env
471 END IF
472 IF (PRESENT(qs_env)) THEN
473 qs_env => force_env%qs_env
474 END IF
475 IF (PRESENT(eip_env)) THEN
476 eip_env => force_env%eip_env
477 END IF
478 IF (PRESENT(pwdft_env)) THEN
479 pwdft_env => force_env%pwdft_env
480 END IF
481 IF (PRESENT(nnp_env)) THEN
482 nnp_env => force_env%nnp_env
483 END IF
484 IF (PRESENT(ipi_env)) THEN
485 ipi_env => force_env%ipi_env
486 END IF
487 IF (PRESENT(para_env)) para_env => force_env%para_env
488 ! adjust the total energy for the metadynamics
489 IF (ASSOCIATED(force_env%meta_env)) THEN
490 IF (PRESENT(potential_energy)) THEN
491 potential_energy = potential_energy + &
492 force_env%meta_env%epot_s + &
493 force_env%meta_env%epot_walls + &
494 force_env%meta_env%hills_env%energy
495 END IF
496 IF (PRESENT(kinetic_energy)) THEN
497 kinetic_energy = kinetic_energy + force_env%meta_env%ekin_s
498 END IF
499 END IF
500 ! adjust the total energy for the flexible partitioning
501 IF (ASSOCIATED(force_env%fp_env) .AND. PRESENT(potential_energy)) THEN
502 IF (force_env%fp_env%use_fp) THEN
503 potential_energy = potential_energy + force_env%fp_env%energy
504 END IF
505 END IF
506 IF (PRESENT(potential_energy)) THEN
507 potential_energy = potential_energy + force_env%additional_potential
508 END IF
509 IF (PRESENT(additional_potential)) THEN
510 additional_potential = force_env%additional_potential
511 END IF
512 IF (PRESENT(cell)) THEN
513 CALL force_env_get(force_env, subsys=subsys_tmp)
514 CALL cp_subsys_get(subsys_tmp, cell=cell)
515 END IF
516 IF (PRESENT(fp_env)) fp_env => force_env%fp_env
517 IF (PRESENT(meta_env)) meta_env => force_env%meta_env
518 IF (PRESENT(sub_force_env)) sub_force_env => force_env%sub_force_env
519 IF (PRESENT(qmmm_env)) qmmm_env => force_env%qmmm_env
520 IF (PRESENT(qmmmx_env)) qmmmx_env => force_env%qmmmx_env
521 IF (PRESENT(mixed_env)) mixed_env => force_env%mixed_env
522 IF (PRESENT(embed_env)) embed_env => force_env%embed_env
523 IF (PRESENT(ipi_env)) ipi_env => force_env%ipi_env
524 IF (PRESENT(globenv)) globenv => force_env%globenv
525 IF (PRESENT(root_section)) root_section => force_env%root_section
526
527 END SUBROUTINE force_env_get
528
529! **************************************************************************************************
530!> \brief returns the number of atoms
531!> \param force_env the force_env you what information about
532!> \return the number of atoms
533!> \date 22.11.2010 updated (MK)
534!> \author fawzi
535! **************************************************************************************************
536 FUNCTION force_env_get_natom(force_env) RESULT(n_atom)
537
538 TYPE(force_env_type), INTENT(IN) :: force_env
539 INTEGER :: n_atom
540
541 TYPE(cp_subsys_type), POINTER :: subsys
542
543 n_atom = 0
544 NULLIFY (subsys)
545 CALL force_env_get(force_env, subsys=subsys)
546 CALL cp_subsys_get(subsys, natom=n_atom)
547
548 END FUNCTION force_env_get_natom
549
550! **************************************************************************************************
551!> \brief returns the number of particles in a force environment
552!> \param force_env the force_env you what information about
553!> \return the number of particles
554!> \date 22.11.2010 (MK)
555!> \author Matthias Krack
556! **************************************************************************************************
557 FUNCTION force_env_get_nparticle(force_env) RESULT(n_particle)
558
559 TYPE(force_env_type), INTENT(IN) :: force_env
560 INTEGER :: n_particle
561
562 TYPE(cp_subsys_type), POINTER :: subsys
563
564 n_particle = 0
565 NULLIFY (subsys)
566 CALL force_env_get(force_env, subsys=subsys)
567 CALL cp_subsys_get(subsys, nparticle=n_particle)
568
569 END FUNCTION force_env_get_nparticle
570
571! **************************************************************************************************
572!> \brief returns the particle forces in a dimension(*) array
573!> \param force_env the force_env you want to get the forces
574!> \param frc the array of the forces
575!> \param n ...
576!> \date 22.11.2010 Creation
577!> \author Matthias Krack
578! **************************************************************************************************
579 SUBROUTINE force_env_get_frc(force_env, frc, n)
580
581 TYPE(force_env_type), INTENT(IN) :: force_env
582 REAL(kind=dp), DIMENSION(*), INTENT(OUT) :: frc
583 INTEGER, INTENT(IN) :: n
584
585 CHARACTER(LEN=*), PARAMETER :: routinen = 'force_env_get_frc'
586
587 INTEGER :: handle
588 TYPE(cp_subsys_type), POINTER :: subsys
589
590 CALL timeset(routinen, handle)
591 cpassert(force_env%ref_count > 0)
592 CALL force_env_get(force_env, subsys=subsys)
593 CALL pack_subsys_particles(subsys=subsys, f=frc(1:n))
594 CALL timestop(handle)
595
596 END SUBROUTINE force_env_get_frc
597
598! **************************************************************************************************
599!> \brief returns the particle positions in a dimension(*) array
600!> \param force_env the force_env you want to get the positions
601!> \param pos the array of the positions
602!> \param n ...
603!> \date 22.11.2010 updated (MK)
604!> \author fawzi
605! **************************************************************************************************
606 SUBROUTINE force_env_get_pos(force_env, pos, n)
607
608 TYPE(force_env_type), INTENT(IN) :: force_env
609 REAL(kind=dp), DIMENSION(*), INTENT(OUT) :: pos
610 INTEGER, INTENT(IN) :: n
611
612 CHARACTER(LEN=*), PARAMETER :: routinen = 'force_env_get_pos'
613
614 INTEGER :: handle
615 TYPE(cp_subsys_type), POINTER :: subsys
616
617 CALL timeset(routinen, handle)
618 cpassert(force_env%ref_count > 0)
619 CALL force_env_get(force_env, subsys=subsys)
620 CALL pack_subsys_particles(subsys=subsys, r=pos(1:n))
621 CALL timestop(handle)
622
623 END SUBROUTINE force_env_get_pos
624
625! **************************************************************************************************
626!> \brief returns the particle velocities in a dimension(*) array
627!> \param force_env the force_env you want to get the velocities
628!> \param vel the array of the velocities
629!> \param n ...
630!> \date 22.11.2010 Creation (MK)
631!> \author Matthias Krack
632! **************************************************************************************************
633 SUBROUTINE force_env_get_vel(force_env, vel, n)
634
635 TYPE(force_env_type), INTENT(IN) :: force_env
636 REAL(kind=dp), DIMENSION(*), INTENT(OUT) :: vel
637 INTEGER, INTENT(IN) :: n
638
639 CHARACTER(LEN=*), PARAMETER :: routinen = 'force_env_get_vel'
640
641 INTEGER :: handle
642 TYPE(cp_subsys_type), POINTER :: subsys
643
644 CALL timeset(routinen, handle)
645 cpassert(force_env%ref_count > 0)
646 CALL force_env_get(force_env, subsys=subsys)
647 CALL pack_subsys_particles(subsys=subsys, v=vel(1:n))
648 CALL timestop(handle)
649
650 END SUBROUTINE force_env_get_vel
651
652! **************************************************************************************************
653!> \brief changes some attributes of the force_env
654!> \param force_env the force environment where the cell should be changed
655!> \param meta_env the new meta environment
656!> \param fp_env ...
657!> \param force_env_section ...
658!> \param method_name_id ...
659!> \param additional_potential ...
660!> \par History
661!> 09.2003 created [fawzi]
662!> \author Fawzi Mohamed
663! **************************************************************************************************
664 SUBROUTINE force_env_set(force_env, meta_env, fp_env, force_env_section, &
665 method_name_id, additional_potential)
666
667 TYPE(force_env_type), INTENT(INOUT) :: force_env
668 TYPE(meta_env_type), OPTIONAL, POINTER :: meta_env
669 TYPE(fp_type), OPTIONAL, POINTER :: fp_env
670 TYPE(section_vals_type), OPTIONAL, POINTER :: force_env_section
671 INTEGER, OPTIONAL :: method_name_id
672 REAL(kind=dp), INTENT(IN), OPTIONAL :: additional_potential
673
674 cpassert(force_env%ref_count > 0)
675 IF (PRESENT(meta_env)) THEN
676 IF (ASSOCIATED(force_env%meta_env)) THEN
677 CALL meta_env_release(force_env%meta_env)
678 DEALLOCATE (force_env%meta_env)
679 END IF
680 force_env%meta_env => meta_env
681 END IF
682 IF (PRESENT(fp_env)) THEN
683 IF (ASSOCIATED(force_env%fp_env)) CALL fp_env_release(force_env%fp_env)
684 force_env%fp_env => fp_env
685 END IF
686 IF (PRESENT(force_env_section)) THEN
687 IF (ASSOCIATED(force_env_section)) THEN
688 CALL section_vals_retain(force_env_section)
689 CALL section_vals_release(force_env%force_env_section)
690 force_env%force_env_section => force_env_section
691 END IF
692 END IF
693 IF (PRESENT(additional_potential)) THEN
694 force_env%additional_potential = additional_potential
695 END IF
696 IF (PRESENT(method_name_id)) THEN
697 force_env%method_name_id = method_name_id
698 END IF
699
700 END SUBROUTINE force_env_set
701
702! **************************************************************************************************
703!> \brief returns the order of the multiple force_env
704!> \param force_env_sections ...
705!> \param root_section ...
706!> \param i_force_eval ...
707!> \param nforce_eval ...
708!> \author teo
709! **************************************************************************************************
710 SUBROUTINE multiple_fe_list(force_env_sections, root_section, i_force_eval, nforce_eval)
711
712 TYPE(section_vals_type), INTENT(IN) :: force_env_sections, root_section
713 INTEGER, DIMENSION(:), POINTER :: i_force_eval
714 INTEGER :: nforce_eval
715
716 INTEGER :: iforce_eval, main_force_eval
717 INTEGER, DIMENSION(:), POINTER :: my_i_force_eval
718
719! Let's treat the case of Multiple force_eval
720
721 CALL section_vals_get(force_env_sections, n_repetition=nforce_eval)
722 CALL section_vals_val_get(root_section, "MULTIPLE_FORCE_EVALS%FORCE_EVAL_ORDER", &
723 i_vals=my_i_force_eval)
724 ALLOCATE (i_force_eval(nforce_eval))
725 IF (nforce_eval > 0) THEN
726 IF (nforce_eval == SIZE(my_i_force_eval)) THEN
727 i_force_eval = my_i_force_eval
728 ELSE
729 ! The difference in the amount of defined force_env MUST be one..
730 cpassert(nforce_eval - SIZE(my_i_force_eval) == 1)
731 DO iforce_eval = 1, nforce_eval
732 IF (any(my_i_force_eval == iforce_eval)) cycle
733 main_force_eval = iforce_eval
734 EXIT
735 END DO
736 i_force_eval(1) = main_force_eval
737 i_force_eval(2:nforce_eval) = my_i_force_eval
738 END IF
739 END IF
740
741 END SUBROUTINE multiple_fe_list
742
743END 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:537
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:634
force_env_types::use_qmmm
integer, parameter, public use_qmmm
Definition force_env_types.F:83
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:711
force_env_types::use_mixed_force
integer, parameter, public use_mixed_force
Definition force_env_types.F:83
force_env_types::use_prog_name
character(len=10), dimension(501:510), parameter, public use_prog_name
Definition force_env_types.F:94
force_env_types::use_eip_force
integer, parameter, public use_eip_force
Definition force_env_types.F:83
force_env_types::force_env_get
recursive subroutine, public force_env_get(force_env, in_use, fist_env, qs_env, meta_env, fp_env, subsys, para_env, potential_energy, additional_potential, kinetic_energy, harmonic_shell, kinetic_shell, cell, sub_force_env, qmmm_env, qmmmx_env, eip_env, pwdft_env, globenv, input, force_env_section, method_name_id, root_section, mixed_env, nnp_env, embed_env, ipi_env)
returns various attributes about the force environment
Definition force_env_types.F:342
force_env_types::use_embed
integer, parameter, public use_embed
Definition force_env_types.F:83
force_env_types::use_qmmmx
integer, parameter, public use_qmmmx
Definition force_env_types.F:83
force_env_types::force_env_retain
subroutine, public force_env_retain(force_env)
retains the given force env
Definition force_env_types.F:190
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:607
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:666
force_env_types::use_qs_force
integer, parameter, public use_qs_force
Definition force_env_types.F:83
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:580
force_env_types::use_pwdft_force
integer, parameter, public use_pwdft_force
Definition force_env_types.F:83
force_env_types::use_nnp_force
integer, parameter, public use_nnp_force
Definition force_env_types.F:83
force_env_types::force_env_release
recursive subroutine, public force_env_release(force_env)
releases the given force env
Definition force_env_types.F:207
force_env_types::use_ipi
integer, parameter, public use_ipi
Definition force_env_types.F:83
force_env_types::use_fist_force
integer, parameter, public use_fist_force
Definition force_env_types.F:83
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:558
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:638
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:704
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:1047
input_section_types::section_vals_release
recursive subroutine, public section_vals_release(section_vals)
releases the given object
Definition input_section_types.F:653
ipi_environment_types
The environment for the empirical interatomic potential methods.
Definition ipi_environment_types.F:14
ipi_environment_types::ipi_env_get
subroutine, public ipi_env_get(ipi_env, ipi_energy, ipi_forces, subsys, atomic_kind_set, particle_set, local_particles, molecule_kind_set, molecule_set, local_molecules, force_env_input, cell, cell_ref, virial, sockfd)
Returns various attributes of the ipi environment.
Definition ipi_environment_types.F:131
ipi_environment_types::ipi_env_release
subroutine, public ipi_env_release(ipi_env)
Releases the given ipi environment (see doc/ReferenceCounting.html)
Definition ipi_environment_types.F:90
ipi_server
i–PI server mode: Communication with i–PI clients
Definition ipi_server.F:14
ipi_server::shutdown_server
subroutine, public shutdown_server(ipi_env)
Shut down the i–PI server.
Definition ipi_server.F:151
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:247
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:147
pwdft_environment_types::pwdft_env_release
subroutine, public pwdft_env_release(pwdft_env)
Releases the given pwdft environment.
Definition pwdft_environment_types.F:101
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:1391
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_pp, 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, harris_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, eeq, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:514
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:174
force_env_types::force_env_type
wrapper to abstract the force evaluation of the various methods
Definition force_env_types.F:145
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:127
ipi_environment_types::ipi_environment_type
The i–PI environment.
Definition ipi_environment_types.F:71
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:95
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:217