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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 2000-2026 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) THEN
234 CALL cp_rm_default_logger()
235 END IF
236 IF (force_env%in_use == use_embed) THEN
237 CALL cp_rm_default_logger()
238 END IF
239 END DO
240 DEALLOCATE (force_env%sub_force_env)
241 END IF
242
243 SELECT CASE (force_env%in_use)
244 CASE (use_fist_force)
245 CALL fist_env_release(force_env%fist_env)
246 DEALLOCATE (force_env%fist_env)
247 CASE (use_qs_force)
248 CALL qs_env_release(force_env%qs_env)
249 DEALLOCATE (force_env%qs_env)
250 CASE (use_eip_force)
251 CALL eip_env_release(force_env%eip_env)
252 DEALLOCATE (force_env%eip_env)
253 CASE (use_pwdft_force)
254 CALL pwdft_env_release(force_env%pwdft_env)
255 DEALLOCATE (force_env%pwdft_env)
256 CASE (use_mixed_force)
257 CALL mixed_env_release(force_env%mixed_env)
258 DEALLOCATE (force_env%mixed_env)
259 CASE (use_nnp_force)
260 CALL nnp_env_release(force_env%nnp_env)
261 DEALLOCATE (force_env%nnp_env)
262 CASE (use_embed)
263 CALL embed_env_release(force_env%embed_env)
264 DEALLOCATE (force_env%embed_env)
265 CASE (use_ipi)
266 CALL shutdown_server(force_env%ipi_env)
267 CALL ipi_env_release(force_env%ipi_env)
268 DEALLOCATE (force_env%ipi_env)
269 END SELECT
270 CALL globenv_release(force_env%globenv)
271 CALL mp_para_env_release(force_env%para_env)
272 ! Not deallocated
273 cpassert(.NOT. ASSOCIATED(force_env%fist_env))
274 cpassert(.NOT. ASSOCIATED(force_env%qs_env))
275 cpassert(.NOT. ASSOCIATED(force_env%eip_env))
276 cpassert(.NOT. ASSOCIATED(force_env%pwdft_env))
277 cpassert(.NOT. ASSOCIATED(force_env%mixed_env))
278 cpassert(.NOT. ASSOCIATED(force_env%nnp_env))
279 cpassert(.NOT. ASSOCIATED(force_env%embed_env))
280 cpassert(.NOT. ASSOCIATED(force_env%ipi_env))
281 IF (ASSOCIATED(force_env%meta_env)) THEN
282 CALL meta_env_release(force_env%meta_env)
283 DEALLOCATE (force_env%meta_env)
284 END IF
285 IF (ASSOCIATED(force_env%fp_env)) THEN
286 CALL fp_env_release(force_env%fp_env)
287 DEALLOCATE (force_env%fp_env)
288 END IF
289 IF (ASSOCIATED(force_env%qmmm_env)) THEN
290 CALL qmmm_env_release(force_env%qmmm_env)
291 DEALLOCATE (force_env%qmmm_env)
292 END IF
293 IF (ASSOCIATED(force_env%qmmmx_env)) THEN
294 CALL qmmmx_env_release(force_env%qmmmx_env)
295 DEALLOCATE (force_env%qmmmx_env)
296 END IF
297 CALL section_vals_release(force_env%force_env_section)
298 CALL section_vals_release(force_env%root_section)
299 DEALLOCATE (force_env)
300 END IF
301 END IF
302 NULLIFY (force_env)
303 END SUBROUTINE force_env_release
304
305! **************************************************************************************************
306!> \brief returns various attributes about the force environment
307!> \param force_env the force environment you what informations about
308!> \param in_use ...
309!> \param fist_env ...
310!> \param qs_env ...
311!> \param meta_env ...
312!> \param fp_env ...
313!> \param subsys ...
314!> \param para_env ...
315!> \param potential_energy ...
316!> \param additional_potential ...
317!> \param kinetic_energy ...
318!> \param harmonic_shell ...
319!> \param kinetic_shell ...
320!> \param cell ...
321!> \param sub_force_env ...
322!> \param qmmm_env ...
323!> \param qmmmx_env ...
324!> \param eip_env ...
325!> \param pwdft_env ...
326!> \param globenv ...
327!> \param input ...
328!> \param force_env_section ...
329!> \param method_name_id ...
330!> \param root_section ...
331!> \param mixed_env ...
332!> \param nnp_env ...
333!> \param embed_env ...
334!> \param ipi_env ...
335!> \par History
336!> 04.2003 created [fawzi]
337!> \author fawzi
338! **************************************************************************************************
339 RECURSIVE SUBROUTINE force_env_get(force_env, in_use, fist_env, qs_env, &
340 meta_env, fp_env, subsys, para_env, potential_energy, additional_potential, &
341 kinetic_energy, harmonic_shell, kinetic_shell, cell, sub_force_env, &
342 qmmm_env, qmmmx_env, eip_env, pwdft_env, globenv, input, force_env_section, &
343 method_name_id, root_section, mixed_env, nnp_env, embed_env, ipi_env)
344 TYPE(force_env_type), INTENT(IN) :: force_env
345 INTEGER, INTENT(out), OPTIONAL :: in_use
346 TYPE(fist_environment_type), OPTIONAL, POINTER :: fist_env
347 TYPE(qs_environment_type), OPTIONAL, POINTER :: qs_env
348 TYPE(meta_env_type), OPTIONAL, POINTER :: meta_env
349 TYPE(fp_type), OPTIONAL, POINTER :: fp_env
350 TYPE(cp_subsys_type), OPTIONAL, POINTER :: subsys
351 TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env
352 REAL(kind=dp), INTENT(OUT), OPTIONAL :: potential_energy, additional_potential, &
353 kinetic_energy, harmonic_shell, &
354 kinetic_shell
355 TYPE(cell_type), OPTIONAL, POINTER :: cell
356 TYPE(force_env_p_type), DIMENSION(:), OPTIONAL, &
357 POINTER :: sub_force_env
358 TYPE(qmmm_env_type), OPTIONAL, POINTER :: qmmm_env
359 TYPE(qmmmx_env_type), OPTIONAL, POINTER :: qmmmx_env
360 TYPE(eip_environment_type), OPTIONAL, POINTER :: eip_env
361 TYPE(pwdft_environment_type), OPTIONAL, POINTER :: pwdft_env
362 TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
363 TYPE(section_vals_type), OPTIONAL, POINTER :: input, force_env_section
364 INTEGER, INTENT(out), OPTIONAL :: method_name_id
365 TYPE(section_vals_type), OPTIONAL, POINTER :: root_section
366 TYPE(mixed_environment_type), OPTIONAL, POINTER :: mixed_env
367 TYPE(nnp_type), OPTIONAL, POINTER :: nnp_env
368 TYPE(embed_env_type), OPTIONAL, POINTER :: embed_env
369 TYPE(ipi_environment_type), OPTIONAL, POINTER :: ipi_env
370
371 REAL(kind=dp) :: eip_kinetic_energy, eip_potential_energy
372 TYPE(cp_subsys_type), POINTER :: subsys_tmp
373 TYPE(fist_energy_type), POINTER :: thermo
374 TYPE(mixed_energy_type), POINTER :: mixed_energy
375 TYPE(pwdft_energy_type), POINTER :: pwdft_energy
376 TYPE(qs_energy_type), POINTER :: qs_energy
377
378 NULLIFY (subsys_tmp)
379
380 cpassert(force_env%ref_count > 0)
381
382 SELECT CASE (force_env%in_use)
383 CASE (use_qs_force)
384 cpassert(ASSOCIATED(force_env%qs_env))
385 cpassert(.NOT. PRESENT(fist_env))
386 cpassert(.NOT. PRESENT(eip_env))
387 cpassert(.NOT. PRESENT(pwdft_env))
388 cpassert(.NOT. PRESENT(ipi_env))
389 CALL get_qs_env(force_env%qs_env, &
390 energy=qs_energy, &
391 input=input, &
392 cp_subsys=subsys)
393 IF (PRESENT(potential_energy)) potential_energy = qs_energy%total
394 cpassert(.NOT. PRESENT(kinetic_energy))
395 CASE (use_fist_force)
396 cpassert(ASSOCIATED(force_env%fist_env))
397 cpassert(.NOT. PRESENT(input))
398 CALL fist_env_get(force_env%fist_env, &
399 thermo=thermo, &
400 subsys=subsys)
401 IF (PRESENT(potential_energy)) potential_energy = thermo%pot
402 IF (PRESENT(kinetic_energy)) kinetic_energy = thermo%kin
403 IF (PRESENT(kinetic_shell)) kinetic_shell = thermo%kin_shell
404 IF (PRESENT(harmonic_shell)) harmonic_shell = thermo%harm_shell
405 CASE (use_eip_force)
406 cpassert(ASSOCIATED(force_env%eip_env))
407 cpassert(.NOT. PRESENT(qs_env))
408 cpassert(.NOT. PRESENT(fist_env))
409 cpassert(.NOT. PRESENT(ipi_env))
410 CALL eip_env_get(force_env%eip_env, &
411 eip_potential_energy=eip_potential_energy, &
412 eip_kinetic_energy=eip_kinetic_energy, &
413 subsys=subsys)
414 IF (PRESENT(potential_energy)) THEN
415 potential_energy = eip_potential_energy
416 END IF
417 IF (PRESENT(kinetic_energy)) kinetic_energy = eip_kinetic_energy
418 cpassert(.NOT. PRESENT(kinetic_energy))
419 CASE (use_pwdft_force)
420 cpassert(ASSOCIATED(force_env%pwdft_env))
421 cpassert(.NOT. PRESENT(qs_env))
422 cpassert(.NOT. PRESENT(fist_env))
423 cpassert(.NOT. PRESENT(ipi_env))
424 CALL pwdft_env_get(force_env%pwdft_env, energy=pwdft_energy)
425 CALL pwdft_env_get(force_env%pwdft_env, cp_subsys=subsys)
426 IF (PRESENT(potential_energy)) potential_energy = pwdft_energy%etotal
427 cpassert(.NOT. PRESENT(kinetic_energy))
428 CASE (use_qmmm)
429 CALL qmmm_env_get(force_env%qmmm_env, &
430 subsys=subsys, &
431 potential_energy=potential_energy, &
432 kinetic_energy=kinetic_energy)
433 CASE (use_qmmmx)
434 CALL qmmmx_env_get(force_env%qmmmx_env, &
435 subsys=subsys, &
436 potential_energy=potential_energy, &
437 kinetic_energy=kinetic_energy)
438 CASE (use_mixed_force)
439 cpassert(ASSOCIATED(force_env%mixed_env))
440 cpassert(.NOT. PRESENT(input))
441 CALL get_mixed_env(force_env%mixed_env, &
442 mixed_energy=mixed_energy, &
443 subsys=subsys)
444 IF (PRESENT(potential_energy)) potential_energy = mixed_energy%pot
445 IF (PRESENT(kinetic_energy)) kinetic_energy = mixed_energy%kin
446 ! In embedding we only have potential energies (electronic energies)
447 CASE (use_embed)
448 cpassert(ASSOCIATED(force_env%embed_env))
449 cpassert(.NOT. PRESENT(input))
450 CALL get_embed_env(force_env%embed_env, &
451 pot_energy=potential_energy, &
452 subsys=subsys)
453 CASE (use_nnp_force)
454 cpassert(ASSOCIATED(force_env%nnp_env))
455 cpassert(.NOT. PRESENT(ipi_env))
456 CALL nnp_env_get(force_env%nnp_env, &
457 nnp_potential_energy=potential_energy, &
458 subsys=subsys)
459 cpassert(.NOT. PRESENT(kinetic_energy))
460 CASE (use_ipi)
461 CALL ipi_env_get(force_env%ipi_env, &
462 ipi_energy=potential_energy, &
463 subsys=subsys)
464 CASE DEFAULT
465 cpabort("unknown in_use flag value ")
466 END SELECT
467
468 IF (PRESENT(force_env_section)) force_env_section => force_env%force_env_section
469 IF (PRESENT(in_use)) in_use = force_env%in_use
470 IF (PRESENT(method_name_id)) method_name_id = force_env%method_name_id
471 IF (PRESENT(fist_env)) THEN
472 fist_env => force_env%fist_env
473 END IF
474 IF (PRESENT(qs_env)) THEN
475 qs_env => force_env%qs_env
476 END IF
477 IF (PRESENT(eip_env)) THEN
478 eip_env => force_env%eip_env
479 END IF
480 IF (PRESENT(pwdft_env)) THEN
481 pwdft_env => force_env%pwdft_env
482 END IF
483 IF (PRESENT(nnp_env)) THEN
484 nnp_env => force_env%nnp_env
485 END IF
486 IF (PRESENT(ipi_env)) THEN
487 ipi_env => force_env%ipi_env
488 END IF
489 IF (PRESENT(para_env)) para_env => force_env%para_env
490 ! adjust the total energy for the metadynamics
491 IF (ASSOCIATED(force_env%meta_env)) THEN
492 IF (PRESENT(potential_energy)) THEN
493 potential_energy = potential_energy + &
494 force_env%meta_env%epot_s + &
495 force_env%meta_env%epot_walls + &
496 force_env%meta_env%hills_env%energy
497 END IF
498 IF (PRESENT(kinetic_energy)) THEN
499 kinetic_energy = kinetic_energy + force_env%meta_env%ekin_s
500 END IF
501 END IF
502 ! adjust the total energy for the flexible partitioning
503 IF (ASSOCIATED(force_env%fp_env) .AND. PRESENT(potential_energy)) THEN
504 IF (force_env%fp_env%use_fp) THEN
505 potential_energy = potential_energy + force_env%fp_env%energy
506 END IF
507 END IF
508 IF (PRESENT(potential_energy)) THEN
509 potential_energy = potential_energy + force_env%additional_potential
510 END IF
511 IF (PRESENT(additional_potential)) THEN
512 additional_potential = force_env%additional_potential
513 END IF
514 IF (PRESENT(cell)) THEN
515 CALL force_env_get(force_env, subsys=subsys_tmp)
516 CALL cp_subsys_get(subsys_tmp, cell=cell)
517 END IF
518 IF (PRESENT(fp_env)) fp_env => force_env%fp_env
519 IF (PRESENT(meta_env)) meta_env => force_env%meta_env
520 IF (PRESENT(sub_force_env)) sub_force_env => force_env%sub_force_env
521 IF (PRESENT(qmmm_env)) qmmm_env => force_env%qmmm_env
522 IF (PRESENT(qmmmx_env)) qmmmx_env => force_env%qmmmx_env
523 IF (PRESENT(mixed_env)) mixed_env => force_env%mixed_env
524 IF (PRESENT(embed_env)) embed_env => force_env%embed_env
525 IF (PRESENT(ipi_env)) ipi_env => force_env%ipi_env
526 IF (PRESENT(globenv)) globenv => force_env%globenv
527 IF (PRESENT(root_section)) root_section => force_env%root_section
528
529 END SUBROUTINE force_env_get
530
531! **************************************************************************************************
532!> \brief returns the number of atoms
533!> \param force_env the force_env you what information about
534!> \return the number of atoms
535!> \date 22.11.2010 updated (MK)
536!> \author fawzi
537! **************************************************************************************************
538 FUNCTION force_env_get_natom(force_env) RESULT(n_atom)
539
540 TYPE(force_env_type), INTENT(IN) :: force_env
541 INTEGER :: n_atom
542
543 TYPE(cp_subsys_type), POINTER :: subsys
544
545 n_atom = 0
546 NULLIFY (subsys)
547 CALL force_env_get(force_env, subsys=subsys)
548 CALL cp_subsys_get(subsys, natom=n_atom)
549
550 END FUNCTION force_env_get_natom
551
552! **************************************************************************************************
553!> \brief returns the number of particles in a force environment
554!> \param force_env the force_env you what information about
555!> \return the number of particles
556!> \date 22.11.2010 (MK)
557!> \author Matthias Krack
558! **************************************************************************************************
559 FUNCTION force_env_get_nparticle(force_env) RESULT(n_particle)
560
561 TYPE(force_env_type), INTENT(IN) :: force_env
562 INTEGER :: n_particle
563
564 TYPE(cp_subsys_type), POINTER :: subsys
565
566 n_particle = 0
567 NULLIFY (subsys)
568 CALL force_env_get(force_env, subsys=subsys)
569 CALL cp_subsys_get(subsys, nparticle=n_particle)
570
571 END FUNCTION force_env_get_nparticle
572
573! **************************************************************************************************
574!> \brief returns the particle forces in a dimension(*) array
575!> \param force_env the force_env you want to get the forces
576!> \param frc the array of the forces
577!> \param n ...
578!> \date 22.11.2010 Creation
579!> \author Matthias Krack
580! **************************************************************************************************
581 SUBROUTINE force_env_get_frc(force_env, frc, n)
582
583 TYPE(force_env_type), INTENT(IN) :: force_env
584 REAL(kind=dp), DIMENSION(*), INTENT(OUT) :: frc
585 INTEGER, INTENT(IN) :: n
586
587 CHARACTER(LEN=*), PARAMETER :: routinen = 'force_env_get_frc'
588
589 INTEGER :: handle
590 TYPE(cp_subsys_type), POINTER :: subsys
591
592 CALL timeset(routinen, handle)
593 cpassert(force_env%ref_count > 0)
594 CALL force_env_get(force_env, subsys=subsys)
595 CALL pack_subsys_particles(subsys=subsys, f=frc(1:n))
596 CALL timestop(handle)
597
598 END SUBROUTINE force_env_get_frc
599
600! **************************************************************************************************
601!> \brief returns the particle positions in a dimension(*) array
602!> \param force_env the force_env you want to get the positions
603!> \param pos the array of the positions
604!> \param n ...
605!> \date 22.11.2010 updated (MK)
606!> \author fawzi
607! **************************************************************************************************
608 SUBROUTINE force_env_get_pos(force_env, pos, n)
609
610 TYPE(force_env_type), INTENT(IN) :: force_env
611 REAL(kind=dp), DIMENSION(*), INTENT(OUT) :: pos
612 INTEGER, INTENT(IN) :: n
613
614 CHARACTER(LEN=*), PARAMETER :: routinen = 'force_env_get_pos'
615
616 INTEGER :: handle
617 TYPE(cp_subsys_type), POINTER :: subsys
618
619 CALL timeset(routinen, handle)
620 cpassert(force_env%ref_count > 0)
621 CALL force_env_get(force_env, subsys=subsys)
622 CALL pack_subsys_particles(subsys=subsys, r=pos(1:n))
623 CALL timestop(handle)
624
625 END SUBROUTINE force_env_get_pos
626
627! **************************************************************************************************
628!> \brief returns the particle velocities in a dimension(*) array
629!> \param force_env the force_env you want to get the velocities
630!> \param vel the array of the velocities
631!> \param n ...
632!> \date 22.11.2010 Creation (MK)
633!> \author Matthias Krack
634! **************************************************************************************************
635 SUBROUTINE force_env_get_vel(force_env, vel, n)
636
637 TYPE(force_env_type), INTENT(IN) :: force_env
638 REAL(kind=dp), DIMENSION(*), INTENT(OUT) :: vel
639 INTEGER, INTENT(IN) :: n
640
641 CHARACTER(LEN=*), PARAMETER :: routinen = 'force_env_get_vel'
642
643 INTEGER :: handle
644 TYPE(cp_subsys_type), POINTER :: subsys
645
646 CALL timeset(routinen, handle)
647 cpassert(force_env%ref_count > 0)
648 CALL force_env_get(force_env, subsys=subsys)
649 CALL pack_subsys_particles(subsys=subsys, v=vel(1:n))
650 CALL timestop(handle)
651
652 END SUBROUTINE force_env_get_vel
653
654! **************************************************************************************************
655!> \brief changes some attributes of the force_env
656!> \param force_env the force environment where the cell should be changed
657!> \param meta_env the new meta environment
658!> \param fp_env ...
659!> \param force_env_section ...
660!> \param method_name_id ...
661!> \param additional_potential ...
662!> \par History
663!> 09.2003 created [fawzi]
664!> \author Fawzi Mohamed
665! **************************************************************************************************
666 SUBROUTINE force_env_set(force_env, meta_env, fp_env, force_env_section, &
667 method_name_id, additional_potential)
668
669 TYPE(force_env_type), INTENT(INOUT) :: force_env
670 TYPE(meta_env_type), OPTIONAL, POINTER :: meta_env
671 TYPE(fp_type), OPTIONAL, POINTER :: fp_env
672 TYPE(section_vals_type), OPTIONAL, POINTER :: force_env_section
673 INTEGER, OPTIONAL :: method_name_id
674 REAL(kind=dp), INTENT(IN), OPTIONAL :: additional_potential
675
676 cpassert(force_env%ref_count > 0)
677 IF (PRESENT(meta_env)) THEN
678 IF (ASSOCIATED(force_env%meta_env)) THEN
679 CALL meta_env_release(force_env%meta_env)
680 DEALLOCATE (force_env%meta_env)
681 END IF
682 force_env%meta_env => meta_env
683 END IF
684 IF (PRESENT(fp_env)) THEN
685 IF (ASSOCIATED(force_env%fp_env)) CALL fp_env_release(force_env%fp_env)
686 force_env%fp_env => fp_env
687 END IF
688 IF (PRESENT(force_env_section)) THEN
689 IF (ASSOCIATED(force_env_section)) THEN
690 CALL section_vals_retain(force_env_section)
691 CALL section_vals_release(force_env%force_env_section)
692 force_env%force_env_section => force_env_section
693 END IF
694 END IF
695 IF (PRESENT(additional_potential)) THEN
696 force_env%additional_potential = additional_potential
697 END IF
698 IF (PRESENT(method_name_id)) THEN
699 force_env%method_name_id = method_name_id
700 END IF
701
702 END SUBROUTINE force_env_set
703
704! **************************************************************************************************
705!> \brief returns the order of the multiple force_env
706!> \param force_env_sections ...
707!> \param root_section ...
708!> \param i_force_eval ...
709!> \param nforce_eval ...
710!> \author teo
711! **************************************************************************************************
712 SUBROUTINE multiple_fe_list(force_env_sections, root_section, i_force_eval, nforce_eval)
713
714 TYPE(section_vals_type), INTENT(IN) :: force_env_sections, root_section
715 INTEGER, DIMENSION(:), POINTER :: i_force_eval
716 INTEGER :: nforce_eval
717
718 INTEGER :: iforce_eval, main_force_eval
719 INTEGER, DIMENSION(:), POINTER :: my_i_force_eval
720
721! Let's treat the case of Multiple force_eval
722
723 CALL section_vals_get(force_env_sections, n_repetition=nforce_eval)
724 CALL section_vals_val_get(root_section, "MULTIPLE_FORCE_EVALS%FORCE_EVAL_ORDER", &
725 i_vals=my_i_force_eval)
726 ALLOCATE (i_force_eval(nforce_eval))
727 IF (nforce_eval > 0) THEN
728 IF (nforce_eval == SIZE(my_i_force_eval)) THEN
729 i_force_eval = my_i_force_eval
730 ELSE
731 ! The difference in the amount of defined force_env MUST be one..
732 cpassert(nforce_eval - SIZE(my_i_force_eval) == 1)
733 DO iforce_eval = 1, nforce_eval
734 IF (any(my_i_force_eval == iforce_eval)) cycle
735 main_force_eval = iforce_eval
736 EXIT
737 END DO
738 i_force_eval(1) = main_force_eval
739 i_force_eval(2:nforce_eval) = my_i_force_eval
740 END IF
741 END IF
742
743 END SUBROUTINE multiple_fe_list
744
745END 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, cell_ref, use_ref_cell)
returns information about various attributes of the given subsys
Definition cp_subsys_types.F:364
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:467
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:428
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:539
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:636
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:713
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:344
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:609
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:668
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:582
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:560
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:136
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:642
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:708
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:1052
input_section_types::section_vals_release
recursive subroutine, public section_vals_release(section_vals)
releases the given object
Definition input_section_types.F:657
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:159
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:2014
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::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, mimic, 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, sab_cneo, 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, xcint_weights, 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, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_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, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:533
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:1464
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:60
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:746
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:222