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input_restart_force_eval.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8MODULE input_restart_force_eval
9
10 USE atomic_kind_list_types, ONLY: atomic_kind_list_type
11 USE atomic_kind_types, ONLY: get_atomic_kind
12 USE cell_types, ONLY: cell_type,&
13 real_to_scaled
14 USE cp_control_types, ONLY: dft_control_type
15 USE cp_files, ONLY: close_file,&
16 open_file
17 USE cp_linked_list_input, ONLY: cp_sll_val_create,&
18 cp_sll_val_get_length,&
19 cp_sll_val_type
20 USE cp_subsys_types, ONLY: cp_subsys_get,&
21 cp_subsys_type
22 USE cp_units, ONLY: cp_unit_from_cp2k
23 USE distribution_1d_types, ONLY: distribution_1d_type
24 USE eip_environment_types, ONLY: eip_env_get
25 USE force_env_types, ONLY: force_env_get,&
26 force_env_type,&
27 multiple_fe_list,&
28 use_eip_force,&
29 use_nnp_force,&
30 use_qmmm,&
31 use_qs_force
32 USE input_constants, ONLY: do_coord_cp2k,&
33 ehrenfest,&
34 mol_dyn_run,&
35 mon_car_run,&
36 pint_run,&
37 use_rt_restart
38 USE input_cp2k_restarts_util, ONLY: section_velocity_val_set
39 USE input_restart_rng, ONLY: section_rng_val_set
40 USE input_section_types, ONLY: &
41 section_get_keyword_index, section_type, section_vals_add_values, section_vals_get, &
42 section_vals_get_subs_vals, section_vals_get_subs_vals3, section_vals_remove_values, &
43 section_vals_type, section_vals_val_get, section_vals_val_set, section_vals_val_unset
44 USE input_val_types, ONLY: val_create,&
45 val_release,&
46 val_type
47 USE kinds, ONLY: default_string_length,&
48 dp
49 USE message_passing, ONLY: mp_para_env_type
50 USE molecule_kind_types, ONLY: get_molecule_kind
51 USE molecule_list_types, ONLY: molecule_list_type
52 USE molecule_types, ONLY: get_molecule,&
53 molecule_type
54 USE multipole_types, ONLY: multipole_type
55 USE nnp_environment_types, ONLY: nnp_env_get
56 USE parallel_rng_types, ONLY: rng_record_length
57 USE particle_list_types, ONLY: particle_list_type
58 USE qmmm_ff_fist, ONLY: qmmm_ff_precond_only_qm
59 USE qs_environment_types, ONLY: get_qs_env
60 USE string_utilities, ONLY: string_to_ascii
61 USE virial_types, ONLY: virial_type
62#include "./base/base_uses.f90"
63
64 IMPLICIT NONE
65
66 PRIVATE
67
68 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_restart_force_eval'
69
70 PUBLIC :: update_force_eval, update_subsys
71
72CONTAINS
73
74! **************************************************************************************************
75!> \brief Updates the force_eval section of the input file
76!> \param force_env ...
77!> \param root_section ...
78!> \param write_binary_restart_file ...
79!> \param respa ...
80!> \par History
81!> 01.2006 created [teo]
82!> \author Teodoro Laino
83! **************************************************************************************************
84 SUBROUTINE update_force_eval(force_env, root_section, &
85 write_binary_restart_file, respa)
86
87 TYPE(force_env_type), POINTER :: force_env
88 TYPE(section_vals_type), POINTER :: root_section
89 LOGICAL, INTENT(IN) :: write_binary_restart_file
90 LOGICAL, OPTIONAL :: respa
91
92 INTEGER :: i, i_subsys, iforce_eval, myid, &
93 nforce_eval
94 INTEGER, DIMENSION(:), POINTER :: i_force_eval
95 LOGICAL :: is_present, multiple_subsys, &
96 skip_vel_section
97 REAL(kind=dp), DIMENSION(:), POINTER :: work
98 TYPE(cell_type), POINTER :: cell
99 TYPE(cp_subsys_type), POINTER :: subsys
100 TYPE(dft_control_type), POINTER :: dft_control
101 TYPE(section_vals_type), POINTER :: cell_section, dft_section, &
102 force_env_sections, qmmm_section, &
103 rng_section, subsys_section, &
104 tmp_section
105 TYPE(virial_type), POINTER :: virial
106
107 NULLIFY (rng_section, subsys_section, cell_section, virial, subsys, cell, dft_control, work, tmp_section)
108 ! If it's not a dynamical run don't update the velocity section
109 CALL section_vals_val_get(root_section, "GLOBAL%RUN_TYPE", i_val=myid)
110 skip_vel_section = ((myid /= mol_dyn_run) .AND. &
111 (myid /= mon_car_run) .AND. &
112 (myid /= pint_run) .AND. &
113 (myid /= ehrenfest))
114
115 ! Go on updatig the force_env_section
116 force_env_sections => section_vals_get_subs_vals(root_section, "FORCE_EVAL")
117 CALL multiple_fe_list(force_env_sections, root_section, i_force_eval, nforce_eval)
118 ! The update of the input MUST be realized only on the main force_eval
119 ! All the others will be left not updated because there is no real need to update them...
120 iforce_eval = 1
121 subsys_section => section_vals_get_subs_vals3(force_env_sections, "SUBSYS", &
122 i_rep_section=i_force_eval(iforce_eval))
123 CALL update_subsys(subsys_section, force_env, skip_vel_section, &
124 write_binary_restart_file)
125
126 ! For RESPA we need to update all subsystems
127 IF (PRESENT(respa)) THEN
128 IF (respa) THEN
129 DO i_subsys = 1, 2
130 iforce_eval = i_subsys
131 subsys_section => section_vals_get_subs_vals3(force_env_sections, "SUBSYS", &
132 i_rep_section=i_force_eval(iforce_eval))
133 CALL update_subsys(subsys_section, force_env, skip_vel_section, &
134 write_binary_restart_file)
135 END DO
136 END IF
137 END IF
138
139 rng_section => section_vals_get_subs_vals(subsys_section, "RNG_INIT")
140 CALL update_rng_particle(rng_section, force_env)
141
142 qmmm_section => section_vals_get_subs_vals3(force_env_sections, "QMMM", &
143 i_rep_section=i_force_eval(iforce_eval))
144 CALL update_qmmm(qmmm_section, force_env)
145
146 ! Non-mixed CDFT calculation: update constraint Lagrangian and counter
147 IF (nforce_eval == 1) THEN
148 IF (ASSOCIATED(force_env%qs_env)) THEN
149 CALL get_qs_env(force_env%qs_env, dft_control=dft_control)
150 IF (dft_control%qs_control%cdft) THEN
151 dft_section => section_vals_get_subs_vals3(force_env_sections, "DFT", &
152 i_rep_section=i_force_eval(iforce_eval))
153 CALL section_vals_val_set(dft_section, "QS%CDFT%COUNTER", &
154 i_val=dft_control%qs_control%cdft_control%ienergy)
155 ALLOCATE (work(SIZE(dft_control%qs_control%cdft_control%strength)))
156 work = dft_control%qs_control%cdft_control%strength
157 CALL section_vals_val_set(dft_section, "QS%CDFT%STRENGTH", &
158 r_vals_ptr=work)
159 END IF
160 END IF
161 END IF
162 ! And now update only the cells of all other force_eval
163 ! This is to make consistent for cell variable runs..
164 IF (nforce_eval > 1) THEN
165 CALL force_env_get(force_env, subsys=subsys, cell=cell)
166 CALL cp_subsys_get(subsys, virial=virial)
167 CALL section_vals_val_get(root_section, "MULTIPLE_FORCE_EVALS%MULTIPLE_SUBSYS", l_val=multiple_subsys)
168 IF (virial%pv_availability .AND. multiple_subsys) THEN
169 DO iforce_eval = 2, nforce_eval
170 subsys_section => section_vals_get_subs_vals3(force_env_sections, "SUBSYS", &
171 i_rep_section=i_force_eval(iforce_eval))
172 cell_section => section_vals_get_subs_vals(subsys_section, "CELL")
173 CALL update_cell_section(cell, cell_section)
174 END DO
175 END IF
176 ! With mixed CDFT, update value of constraint Lagrangian
177 IF (ASSOCIATED(force_env%mixed_env)) THEN
178 IF (force_env%mixed_env%do_mixed_cdft) THEN
179 DO iforce_eval = 2, nforce_eval
180 dft_section => section_vals_get_subs_vals3(force_env_sections, "DFT", &
181 i_rep_section=i_force_eval(iforce_eval))
182 ALLOCATE (work(SIZE(force_env%mixed_env%strength, 2)))
183 work = force_env%mixed_env%strength(iforce_eval - 1, :)
184 CALL section_vals_val_set(dft_section, "QS%CDFT%STRENGTH", &
185 r_vals_ptr=work)
186 CALL section_vals_val_set(dft_section, "QS%CDFT%COUNTER", &
187 i_val=force_env%mixed_env%cdft_control%sim_step)
188 END DO
189 END IF
190 END IF
191 END IF
192
193 IF (ASSOCIATED(force_env%qs_env)) THEN
194 CALL get_qs_env(force_env%qs_env, dft_control=dft_control)
195 dft_section => section_vals_get_subs_vals(force_env_sections, "DFT", &
196 i_rep_section=i_force_eval(iforce_eval))
197 tmp_section => section_vals_get_subs_vals(dft_section, "REAL_TIME_PROPAGATION")
198 CALL section_vals_get(tmp_section, explicit=is_present)
199 IF (is_present) THEN
200 CALL section_vals_val_set(root_section, "FORCE_EVAL%DFT%REAL_TIME_PROPAGATION%INITIAL_WFN", &
201 i_val=use_rt_restart)
202 IF (ASSOCIATED(dft_control%efield_fields)) THEN
203 tmp_section => section_vals_get_subs_vals(dft_section, "EFIELD")
204 ALLOCATE (work(3))
205 DO i = 1, SIZE(dft_control%efield_fields)
206 work = dft_control%efield_fields(1)%efield%vec_pot_initial
207 CALL section_vals_val_set(tmp_section, "VEC_POT_INITIAL", i_rep_section=i, &
208 r_vals_ptr=work)
209 END DO
210 END IF
211 END IF
212 END IF
213 DEALLOCATE (i_force_eval)
214
215 END SUBROUTINE update_force_eval
216
217! **************************************************************************************************
218!> \brief Updates the qmmm section if needed
219!> \param qmmm_section ...
220!> \param force_env ...
221!> \par History
222!> 08.2007 created [teo]
223!> \author Teodoro Laino
224! **************************************************************************************************
225 SUBROUTINE update_qmmm(qmmm_section, force_env)
226
227 TYPE(section_vals_type), POINTER :: qmmm_section
228 TYPE(force_env_type), POINTER :: force_env
229
230 LOGICAL :: explicit
231 REAL(kind=dp), DIMENSION(:), POINTER :: work
232
233 SELECT CASE (force_env%in_use)
234 CASE (use_qmmm)
235 CALL section_vals_get(qmmm_section, explicit=explicit)
236 cpassert(explicit)
237
238 ALLOCATE (work(3))
239 work = force_env%qmmm_env%qm%transl_v
240 CALL section_vals_val_set(qmmm_section, "INITIAL_TRANSLATION_VECTOR", r_vals_ptr=work)
241 END SELECT
242
243 END SUBROUTINE update_qmmm
244
245! **************************************************************************************************
246!> \brief Updates the rng section of the input file
247!> Write current status of the parallel random number generator (RNG)
248!> \param rng_section ...
249!> \param force_env ...
250!> \par History
251!> 01.2006 created [teo]
252!> \author Teodoro Laino
253! **************************************************************************************************
254 SUBROUTINE update_rng_particle(rng_section, force_env)
255
256 TYPE(section_vals_type), POINTER :: rng_section
257 TYPE(force_env_type), POINTER :: force_env
258
259 CHARACTER(LEN=rng_record_length) :: rng_record
260 INTEGER :: iparticle, iparticle_kind, &
261 iparticle_local, nparticle, &
262 nparticle_kind, nparticle_local
263 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: ascii
264 TYPE(atomic_kind_list_type), POINTER :: atomic_kinds
265 TYPE(cp_subsys_type), POINTER :: subsys
266 TYPE(distribution_1d_type), POINTER :: local_particles
267 TYPE(mp_para_env_type), POINTER :: para_env
268 TYPE(particle_list_type), POINTER :: particles
269
270 CALL force_env_get(force_env, subsys=subsys, para_env=para_env)
271 CALL cp_subsys_get(subsys, atomic_kinds=atomic_kinds, local_particles=local_particles, &
272 particles=particles)
273
274 IF (ASSOCIATED(local_particles%local_particle_set)) THEN
275 nparticle_kind = atomic_kinds%n_els
276 nparticle = particles%n_els
277
278 ALLOCATE (ascii(rng_record_length, nparticle))
279 ascii = 0
280
281 DO iparticle = 1, nparticle
282 DO iparticle_kind = 1, nparticle_kind
283 nparticle_local = local_particles%n_el(iparticle_kind)
284 DO iparticle_local = 1, nparticle_local
285 IF (iparticle == local_particles%list(iparticle_kind)%array(iparticle_local)) THEN
286 CALL local_particles%local_particle_set(iparticle_kind)% &
287 rng(iparticle_local)%stream%dump(rng_record=rng_record)
288 CALL string_to_ascii(rng_record, ascii(:, iparticle))
289 END IF
290 END DO
291 END DO
292 END DO
293
294 CALL para_env%sum(ascii)
295
296 CALL section_rng_val_set(rng_section=rng_section, nsize=nparticle, ascii=ascii)
297
298 DEALLOCATE (ascii)
299 END IF
300
301 END SUBROUTINE update_rng_particle
302
303! **************************************************************************************************
304!> \brief Updates the subsys section of the input file
305!> \param subsys_section ...
306!> \param force_env ...
307!> \param skip_vel_section ...
308!> \param write_binary_restart_file ...
309!> \par History
310!> 01.2006 created [teo]
311!> \author Teodoro Laino
312! **************************************************************************************************
313 SUBROUTINE update_subsys(subsys_section, force_env, skip_vel_section, &
314 write_binary_restart_file)
315
316 TYPE(section_vals_type), POINTER :: subsys_section
317 TYPE(force_env_type), POINTER :: force_env
318 LOGICAL, INTENT(IN) :: skip_vel_section, &
319 write_binary_restart_file
320
321 CHARACTER(LEN=*), PARAMETER :: routinen = 'update_subsys'
322
323 CHARACTER(LEN=default_string_length) :: coord_file_name, unit_str
324 INTEGER :: coord_file_format, handle, output_unit
325 INTEGER, DIMENSION(:), POINTER :: multiple_unit_cell
326 LOGICAL :: scale, use_ref_cell
327 REAL(kind=dp) :: conv_factor
328 TYPE(cell_type), POINTER :: cell
329 TYPE(cp_subsys_type), POINTER :: subsys
330 TYPE(molecule_list_type), POINTER :: molecules
331 TYPE(mp_para_env_type), POINTER :: para_env
332 TYPE(multipole_type), POINTER :: multipoles
333 TYPE(particle_list_type), POINTER :: core_particles, particles, &
334 shell_particles
335 TYPE(section_vals_type), POINTER :: work_section
336
337 NULLIFY (work_section, core_particles, particles, shell_particles, &
338 subsys, cell, para_env, multipoles)
339 CALL timeset(routinen, handle)
340 CALL force_env_get(force_env, subsys=subsys, cell=cell, para_env=para_env)
341
342 CALL cp_subsys_get(subsys, particles=particles, molecules=molecules, &
343 shell_particles=shell_particles, core_particles=core_particles, &
344 multipoles=multipoles)
345
346 ! Remove the multiple_unit_cell from the input structure.. at this point we have
347 ! already all the information we need..
348 ALLOCATE (multiple_unit_cell(3))
349 multiple_unit_cell = 1
350 CALL section_vals_val_set(subsys_section, "TOPOLOGY%MULTIPLE_UNIT_CELL", &
351 i_vals_ptr=multiple_unit_cell)
352
353 ! Coordinates and Velocities
354 work_section => section_vals_get_subs_vals(subsys_section, "COORD")
355 CALL section_vals_val_get(work_section, "UNIT", c_val=unit_str)
356 CALL section_vals_val_get(work_section, "SCALED", l_val=scale)
357 conv_factor = cp_unit_from_cp2k(1.0_dp, trim(unit_str))
358 IF (.NOT. write_binary_restart_file) THEN
359 CALL section_vals_val_get(subsys_section, "TOPOLOGY%COORD_FILE_FORMAT", &
360 i_val=coord_file_format)
361 IF (coord_file_format == do_coord_cp2k) THEN
362 CALL section_vals_val_get(subsys_section, "TOPOLOGY%COORD_FILE_NAME", &
363 c_val=coord_file_name)
364 output_unit = 0
365 IF (para_env%is_source()) THEN
366 CALL open_file(file_name=trim(adjustl(coord_file_name)), &
367 file_action="READWRITE", &
368 file_form="FORMATTED", &
369 file_position="REWIND", &
370 file_status="UNKNOWN", &
371 unit_number=output_unit)
372 CALL dump_coordinates_cp2k(particles, molecules, cell, conv_factor, &
373 output_unit=output_unit, &
374 core_or_shell=.false., &
375 scaled_coordinates=scale)
376 CALL close_file(unit_number=output_unit)
377 END IF
378 ELSE
379 CALL section_coord_val_set(work_section, particles, molecules, conv_factor, scale, &
380 cell)
381 END IF
382 END IF
383 CALL section_vals_val_set(subsys_section, "TOPOLOGY%NUMBER_OF_ATOMS", i_val=particles%n_els)
384 work_section => section_vals_get_subs_vals(subsys_section, "VELOCITY")
385 IF (.NOT. skip_vel_section) THEN
386 IF (.NOT. write_binary_restart_file) THEN
387 CALL section_velocity_val_set(work_section, particles, conv_factor=1.0_dp)
388 END IF
389 ELSE
390 CALL section_vals_remove_values(work_section)
391 END IF
392
393 ! Write restart input for core-shell model
394 IF (.NOT. write_binary_restart_file) THEN
395 IF (ASSOCIATED(shell_particles)) THEN
396 work_section => section_vals_get_subs_vals(subsys_section, "SHELL_COORD")
397 CALL section_vals_val_get(work_section, "UNIT", c_val=unit_str)
398 CALL section_vals_val_get(work_section, "SCALED", l_val=scale)
399 conv_factor = cp_unit_from_cp2k(1.0_dp, trim(unit_str))
400 CALL section_coord_val_set(work_section, shell_particles, molecules, &
401 conv_factor, scale, cell, shell=.true.)
402 IF (.NOT. skip_vel_section) THEN
403 work_section => section_vals_get_subs_vals(subsys_section, "SHELL_VELOCITY")
404 CALL section_velocity_val_set(work_section, shell_particles, conv_factor=1.0_dp)
405 END IF
406 END IF
407 IF (ASSOCIATED(core_particles)) THEN
408 work_section => section_vals_get_subs_vals(subsys_section, "CORE_COORD")
409 CALL section_vals_val_get(work_section, "UNIT", c_val=unit_str)
410 CALL section_vals_val_get(work_section, "SCALED", l_val=scale)
411 conv_factor = cp_unit_from_cp2k(1.0_dp, trim(unit_str))
412 CALL section_coord_val_set(work_section, core_particles, molecules, &
413 conv_factor, scale, cell, shell=.true.)
414 IF (.NOT. skip_vel_section) THEN
415 work_section => section_vals_get_subs_vals(subsys_section, "CORE_VELOCITY")
416 CALL section_velocity_val_set(work_section, core_particles, conv_factor=1.0_dp)
417 END IF
418 END IF
419 END IF
420
421 ! Updating cell info
422 CALL force_env_get(force_env, cell=cell)
423 work_section => section_vals_get_subs_vals(subsys_section, "CELL")
424 CALL update_cell_section(cell, cell_section=work_section)
425
426 ! Updating cell_ref info
427 use_ref_cell = .false.
428 SELECT CASE (force_env%in_use)
429 CASE (use_qs_force)
430 CALL get_qs_env(force_env%qs_env, cell_ref=cell, use_ref_cell=use_ref_cell)
431 CASE (use_eip_force)
432 CALL eip_env_get(force_env%eip_env, cell_ref=cell, use_ref_cell=use_ref_cell)
433 CASE (use_nnp_force)
434 CALL nnp_env_get(force_env%nnp_env, cell_ref=cell, use_ref_cell=use_ref_cell)
435 END SELECT
436 IF (use_ref_cell) THEN
437 work_section => section_vals_get_subs_vals(subsys_section, "CELL%CELL_REF")
438 CALL update_cell_section(cell, cell_section=work_section)
439 END IF
440
441 ! Updating multipoles
442 IF (ASSOCIATED(multipoles)) THEN
443 work_section => section_vals_get_subs_vals(subsys_section, "MULTIPOLES")
444 DO
445 IF (SIZE(work_section%values, 2) == 1) EXIT
446 CALL section_vals_add_values(work_section)
447 END DO
448 IF (ASSOCIATED(multipoles%dipoles)) THEN
449 work_section => section_vals_get_subs_vals(subsys_section, "MULTIPOLES%DIPOLES")
450 CALL update_dipoles_section(multipoles%dipoles, work_section)
451 END IF
452 IF (ASSOCIATED(multipoles%quadrupoles)) THEN
453 work_section => section_vals_get_subs_vals(subsys_section, "MULTIPOLES%QUADRUPOLES")
454 CALL update_quadrupoles_section(multipoles%quadrupoles, work_section)
455 END IF
456 END IF
457
458 CALL timestop(handle)
459
460 END SUBROUTINE update_subsys
461
462! **************************************************************************************************
463!> \brief Routine to update a cell section
464!> \param cell ...
465!> \param cell_section ...
466!> \author Ole Schuett
467! **************************************************************************************************
468 SUBROUTINE update_cell_section(cell, cell_section)
469
470 TYPE(cell_type), POINTER :: cell
471 TYPE(section_vals_type), POINTER :: cell_section
472
473 CHARACTER(LEN=*), PARAMETER :: routinen = 'update_cell_section'
474
475 INTEGER :: handle
476 INTEGER, DIMENSION(:), POINTER :: iwork
477 REAL(kind=dp), DIMENSION(:), POINTER :: work
478
479 NULLIFY (work, iwork)
480 CALL timeset(routinen, handle)
481
482 ! CELL VECTORS - A
483 ALLOCATE (work(3))
484 work(1:3) = cell%hmat(1:3, 1)
485 CALL section_vals_val_set(cell_section, "A", r_vals_ptr=work)
486
487 ! CELL VECTORS - B
488 ALLOCATE (work(3))
489 work(1:3) = cell%hmat(1:3, 2)
490 CALL section_vals_val_set(cell_section, "B", r_vals_ptr=work)
491
492 ! CELL VECTORS - C
493 ALLOCATE (work(3))
494 work(1:3) = cell%hmat(1:3, 3)
495 CALL section_vals_val_set(cell_section, "C", r_vals_ptr=work)
496
497 ! MULTIPLE_UNIT_CELL
498 ALLOCATE (iwork(3))
499 iwork = 1
500 CALL section_vals_val_set(cell_section, "MULTIPLE_UNIT_CELL", i_vals_ptr=iwork)
501
502 ! Unset unused or misleading information
503 CALL section_vals_val_unset(cell_section, "ABC")
504 CALL section_vals_val_unset(cell_section, "ALPHA_BETA_GAMMA")
505
506 CALL timestop(handle)
507
508 END SUBROUTINE update_cell_section
509
510! **************************************************************************************************
511!> \brief routine to dump coordinates.. fast implementation
512!> \param coord_section ...
513!> \param particles ...
514!> \param molecules ...
515!> \param conv_factor ...
516!> \param scale ...
517!> \param cell ...
518!> \param shell ...
519!> \par History
520!> 02.2006 created [teo]
521!> \author Teodoro Laino
522! **************************************************************************************************
523 SUBROUTINE section_coord_val_set(coord_section, particles, molecules, conv_factor, &
524 scale, cell, shell)
525
526 TYPE(section_vals_type), POINTER :: coord_section
527 TYPE(particle_list_type), POINTER :: particles
528 TYPE(molecule_list_type), POINTER :: molecules
529 REAL(kind=dp) :: conv_factor
530 LOGICAL, INTENT(IN) :: scale
531 TYPE(cell_type), POINTER :: cell
532 LOGICAL, INTENT(IN), OPTIONAL :: shell
533
534 CHARACTER(LEN=*), PARAMETER :: routinen = 'section_coord_val_set'
535
536 CHARACTER(LEN=2*default_string_length) :: line
537 CHARACTER(LEN=default_string_length) :: my_tag, name
538 INTEGER :: handle, ik, imol, irk, last_atom, nlist
539 LOGICAL :: ldum, molname_generated, my_shell
540 REAL(kind=dp), DIMENSION(3) :: r, s
541 TYPE(cp_sll_val_type), POINTER :: new_pos, vals
542 TYPE(molecule_type), POINTER :: molecule_now
543 TYPE(section_type), POINTER :: section
544 TYPE(val_type), POINTER :: my_val, old_val
545
546 CALL timeset(routinen, handle)
547
548 NULLIFY (my_val, old_val, section, vals)
549 my_shell = .false.
550 IF (PRESENT(shell)) my_shell = shell
551 cpassert(ASSOCIATED(coord_section))
552 cpassert(coord_section%ref_count > 0)
553 section => coord_section%section
554 ik = section_get_keyword_index(section, "_DEFAULT_KEYWORD_")
555 IF (ik == -2) &
556 CALL cp_abort(__location__, &
557 "section "//trim(section%name)//" does not contain keyword "// &
558 "_DEFAULT_KEYWORD_")
559
560 DO
561 IF (SIZE(coord_section%values, 2) == 1) EXIT
562 CALL section_vals_add_values(coord_section)
563 END DO
564 vals => coord_section%values(ik, 1)%list
565 nlist = 0
566 IF (ASSOCIATED(vals)) THEN
567 nlist = cp_sll_val_get_length(vals)
568 END IF
569 imol = 0
570 last_atom = 0
571 DO irk = 1, particles%n_els
572 CALL get_atomic_kind(particles%els(irk)%atomic_kind, name=name)
573 IF (my_shell) THEN
574 s = particles%els(irk)%r
575 IF (scale) THEN
576 r = s
577 CALL real_to_scaled(s, r, cell)
578 ELSE
579 s = s*conv_factor
580 END IF
581 WRITE (unit=line, fmt="(T7,A,3ES25.16E3,1X,I0)") &
582 trim(adjustl(name)), s(1:3), particles%els(irk)%atom_index
583 CALL val_create(my_val, lc_val=line)
584 IF (nlist /= 0) THEN
585 IF (irk == 1) THEN
586 new_pos => vals
587 ELSE
588 new_pos => new_pos%rest
589 END IF
590 old_val => new_pos%first_el
591 CALL val_release(old_val)
592 new_pos%first_el => my_val
593 ELSE
594 IF (irk == 1) THEN
595 NULLIFY (new_pos)
596 CALL cp_sll_val_create(new_pos, first_el=my_val)
597 vals => new_pos
598 ELSE
599 NULLIFY (new_pos%rest)
600 CALL cp_sll_val_create(new_pos%rest, first_el=my_val)
601 new_pos => new_pos%rest
602 END IF
603 END IF
604 NULLIFY (my_val)
605 ELSE
606 IF (last_atom < irk) THEN
607 imol = imol + 1
608 molecule_now => molecules%els(imol)
609 CALL get_molecule(molecule_now, last_atom=last_atom)
610 CALL get_molecule_kind(molecule_now%molecule_kind, molname_generated=molname_generated, &
611 name=my_tag)
612 IF (molname_generated) my_tag = ""
613 END IF
614 ldum = qmmm_ff_precond_only_qm(my_tag)
615 ldum = qmmm_ff_precond_only_qm(name)
616 s = particles%els(irk)%r
617 IF (scale) THEN
618 r = s
619 CALL real_to_scaled(s, r, cell)
620 ELSE
621 s = s*conv_factor
622 END IF
623 IF (len_trim(my_tag) > 0) THEN
624 WRITE (unit=line, fmt="(T7,A,3ES25.16E3,1X,A,1X,I0)") &
625 trim(adjustl(name)), s(1:3), trim(my_tag), imol
626 ELSE
627 WRITE (unit=line, fmt="(T7,A,3ES25.16E3)") &
628 trim(adjustl(name)), s(1:3)
629 END IF
630 CALL val_create(my_val, lc_val=line)
631
632 IF (nlist /= 0) THEN
633 IF (irk == 1) THEN
634 new_pos => vals
635 ELSE
636 new_pos => new_pos%rest
637 END IF
638 old_val => new_pos%first_el
639 CALL val_release(old_val)
640 new_pos%first_el => my_val
641 ELSE
642 IF (irk == 1) THEN
643 NULLIFY (new_pos)
644 CALL cp_sll_val_create(new_pos, first_el=my_val)
645 vals => new_pos
646 ELSE
647 NULLIFY (new_pos%rest)
648 CALL cp_sll_val_create(new_pos%rest, first_el=my_val)
649 new_pos => new_pos%rest
650 END IF
651 END IF
652 NULLIFY (my_val)
653 END IF
654 END DO
655
656 coord_section%values(ik, 1)%list => vals
657
658 CALL timestop(handle)
659
660 END SUBROUTINE section_coord_val_set
661
662! **************************************************************************************************
663!> \brief routine to dump dipoles.. fast implementation
664!> \param dipoles ...
665!> \param dipoles_section ...
666!> \par History
667!> 12.2007 created [teo]
668!> \author Teodoro Laino
669! **************************************************************************************************
670 SUBROUTINE update_dipoles_section(dipoles, dipoles_section)
671
672 REAL(kind=dp), DIMENSION(:, :), POINTER :: dipoles
673 TYPE(section_vals_type), POINTER :: dipoles_section
674
675 CHARACTER(LEN=*), PARAMETER :: routinen = 'update_dipoles_section'
676
677 INTEGER :: handle, ik, irk, nlist, nloop
678 REAL(kind=dp), DIMENSION(:), POINTER :: work
679 TYPE(cp_sll_val_type), POINTER :: new_pos, vals
680 TYPE(section_type), POINTER :: section
681 TYPE(val_type), POINTER :: my_val, old_val
682
683 CALL timeset(routinen, handle)
684 NULLIFY (my_val, old_val, section, vals)
685 cpassert(ASSOCIATED(dipoles_section))
686 cpassert(dipoles_section%ref_count > 0)
687 section => dipoles_section%section
688 ik = section_get_keyword_index(section, "_DEFAULT_KEYWORD_")
689 IF (ik == -2) &
690 CALL cp_abort(__location__, &
691 "section "//trim(section%name)//" does not contain keyword "// &
692 "_DEFAULT_KEYWORD_")
693
694 ! At least one of the two arguments must be present..
695 nloop = SIZE(dipoles, 2)
696 DO
697 IF (SIZE(dipoles_section%values, 2) == 1) EXIT
698 CALL section_vals_add_values(dipoles_section)
699 END DO
700 vals => dipoles_section%values(ik, 1)%list
701 nlist = 0
702 IF (ASSOCIATED(vals)) THEN
703 nlist = cp_sll_val_get_length(vals)
704 END IF
705 DO irk = 1, nloop
706 ALLOCATE (work(3))
707 ! Always stored in A.U.
708 work = dipoles(1:3, irk)
709 CALL val_create(my_val, r_vals_ptr=work)
710
711 IF (nlist /= 0) THEN
712 IF (irk == 1) THEN
713 new_pos => vals
714 ELSE
715 new_pos => new_pos%rest
716 END IF
717 old_val => new_pos%first_el
718 CALL val_release(old_val)
719 new_pos%first_el => my_val
720 ELSE
721 IF (irk == 1) THEN
722 NULLIFY (new_pos)
723 CALL cp_sll_val_create(new_pos, first_el=my_val)
724 vals => new_pos
725 ELSE
726 NULLIFY (new_pos%rest)
727 CALL cp_sll_val_create(new_pos%rest, first_el=my_val)
728 new_pos => new_pos%rest
729 END IF
730 END IF
731 NULLIFY (my_val)
732 END DO
733 dipoles_section%values(ik, 1)%list => vals
734
735 CALL timestop(handle)
736
737 END SUBROUTINE update_dipoles_section
738
739! **************************************************************************************************
740!> \brief routine to dump quadrupoles.. fast implementation
741!> \param quadrupoles ...
742!> \param quadrupoles_section ...
743!> \par History
744!> 12.2007 created [teo]
745!> \author Teodoro Laino
746! **************************************************************************************************
747 SUBROUTINE update_quadrupoles_section(quadrupoles, quadrupoles_section)
748
749 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: quadrupoles
750 TYPE(section_vals_type), POINTER :: quadrupoles_section
751
752 CHARACTER(LEN=*), PARAMETER :: routinen = 'update_quadrupoles_section'
753
754 INTEGER :: handle, i, ik, ind, irk, j, nlist, nloop
755 REAL(kind=dp), DIMENSION(:), POINTER :: work
756 TYPE(cp_sll_val_type), POINTER :: new_pos, vals
757 TYPE(section_type), POINTER :: section
758 TYPE(val_type), POINTER :: my_val, old_val
759
760 CALL timeset(routinen, handle)
761 NULLIFY (my_val, old_val, section, vals)
762 cpassert(ASSOCIATED(quadrupoles_section))
763 cpassert(quadrupoles_section%ref_count > 0)
764 section => quadrupoles_section%section
765 ik = section_get_keyword_index(section, "_DEFAULT_KEYWORD_")
766 IF (ik == -2) &
767 CALL cp_abort(__location__, &
768 "section "//trim(section%name)//" does not contain keyword "// &
769 "_DEFAULT_KEYWORD_")
770
771 ! At least one of the two arguments must be present..
772 nloop = SIZE(quadrupoles, 2)
773 DO
774 IF (SIZE(quadrupoles_section%values, 2) == 1) EXIT
775 CALL section_vals_add_values(quadrupoles_section)
776 END DO
777 vals => quadrupoles_section%values(ik, 1)%list
778 nlist = 0
779 IF (ASSOCIATED(vals)) THEN
780 nlist = cp_sll_val_get_length(vals)
781 END IF
782 DO irk = 1, nloop
783 ALLOCATE (work(6))
784 ! Always stored in A.U.
785 ind = 0
786 DO i = 1, 3
787 DO j = i, 3
788 ind = ind + 1
789 work(ind) = quadrupoles(j, i, irk)
790 END DO
791 END DO
792 CALL val_create(my_val, r_vals_ptr=work)
793
794 IF (nlist /= 0) THEN
795 IF (irk == 1) THEN
796 new_pos => vals
797 ELSE
798 new_pos => new_pos%rest
799 END IF
800 old_val => new_pos%first_el
801 CALL val_release(old_val)
802 new_pos%first_el => my_val
803 ELSE
804 IF (irk == 1) THEN
805 NULLIFY (new_pos)
806 CALL cp_sll_val_create(new_pos, first_el=my_val)
807 vals => new_pos
808 ELSE
809 NULLIFY (new_pos%rest)
810 CALL cp_sll_val_create(new_pos%rest, first_el=my_val)
811 new_pos => new_pos%rest
812 END IF
813 END IF
814 NULLIFY (my_val)
815 END DO
816
817 quadrupoles_section%values(ik, 1)%list => vals
818
819 CALL timestop(handle)
820
821 END SUBROUTINE update_quadrupoles_section
822
823! **************************************************************************************************
824!> \brief Dump atomic, core, or shell coordinates to a file in CP2K &COORD
825!> section format
826!> \param particles ...
827!> \param molecules ...
828!> \param cell ...
829!> \param conv_factor ...
830!> \param output_unit ...
831!> \param core_or_shell ...
832!> \param scaled_coordinates ...
833!> \par History
834!> 07.02.2011 (Creation, MK)
835!> \author Matthias Krack (MK)
836!> \version 1.0
837! **************************************************************************************************
838 SUBROUTINE dump_coordinates_cp2k(particles, molecules, cell, conv_factor, &
839 output_unit, core_or_shell, &
840 scaled_coordinates)
841
842 TYPE(particle_list_type), POINTER :: particles
843 TYPE(molecule_list_type), POINTER :: molecules
844 TYPE(cell_type), POINTER :: cell
845 REAL(kind=dp), INTENT(IN) :: conv_factor
846 INTEGER, INTENT(IN) :: output_unit
847 LOGICAL, INTENT(IN) :: core_or_shell, scaled_coordinates
848
849 CHARACTER(LEN=*), PARAMETER :: routinen = 'dump_coordinates_cp2k'
850
851 CHARACTER(LEN=default_string_length) :: kind_name, tag
852 INTEGER :: handle, imolecule, iparticle, last_atom
853 LOGICAL :: ldum, molname_generated
854 REAL(kind=dp), DIMENSION(3) :: r, s
855 TYPE(molecule_type), POINTER :: molecule
856
857 CALL timeset(routinen, handle)
858
859 cpassert(ASSOCIATED(particles))
860 IF (.NOT. core_or_shell) THEN
861 cpassert(ASSOCIATED(molecules))
862 END IF
863 IF (scaled_coordinates) THEN
864 cpassert(ASSOCIATED(cell))
865 END IF
866
867 kind_name = ""
868 tag = ""
869 imolecule = 0
870 last_atom = 0
871 DO iparticle = 1, particles%n_els
872 CALL get_atomic_kind(particles%els(iparticle)%atomic_kind, name=kind_name)
873 IF (.NOT. core_or_shell) THEN
874 IF (iparticle > last_atom) THEN
875 imolecule = imolecule + 1
876 molecule => molecules%els(imolecule)
877 CALL get_molecule(molecule, last_atom=last_atom)
878 CALL get_molecule_kind(molecule%molecule_kind, &
879 molname_generated=molname_generated, &
880 name=tag)
881 IF (molname_generated) tag = ""
882 END IF
883 ldum = qmmm_ff_precond_only_qm(tag)
884 ldum = qmmm_ff_precond_only_qm(kind_name)
885 END IF
886 IF (scaled_coordinates) THEN
887 CALL real_to_scaled(s, particles%els(iparticle)%r, cell)
888 r(1:3) = s(1:3)
889 ELSE
890 r(1:3) = particles%els(iparticle)%r(1:3)*conv_factor
891 END IF
892 IF (core_or_shell) THEN
893 WRITE (unit=output_unit, fmt="(A,3ES25.16E3,1X,I0)") &
894 trim(adjustl(kind_name)), r(1:3), particles%els(iparticle)%atom_index
895 ELSE
896 IF (len_trim(tag) > 0) THEN
897 WRITE (unit=output_unit, fmt="(A,3ES25.16E3,1X,A,1X,I0)") &
898 trim(adjustl(kind_name)), r(1:3), trim(tag), imolecule
899 ELSE
900 WRITE (unit=output_unit, fmt="(A,3ES25.16E3)") &
901 trim(adjustl(kind_name)), r(1:3)
902 END IF
903 END IF
904 END DO
905
906 CALL timestop(handle)
907
908 END SUBROUTINE dump_coordinates_cp2k
909
910END MODULE input_restart_force_eval
atomic_kind_list_types
represent a simple array based list of the given type
Definition atomic_kind_list_types.F:15
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind
subroutine, public get_atomic_kind(atomic_kind, fist_potential, element_symbol, name, mass, kind_number, natom, atom_list, rcov, rvdw, z, qeff, apol, cpol, mm_radius, shell, shell_active, damping)
Get attributes of an atomic kind.
Definition atomic_kind_types.F:138
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cell_types::real_to_scaled
subroutine, public real_to_scaled(s, r, cell)
Transform real to scaled cell coordinates. s=h_inv*r.
Definition cell_types.F:486
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_files
Utility routines to open and close files. Tracking of preconnections.
Definition cp_files.F:16
cp_files::open_file
subroutine, public open_file(file_name, file_status, file_form, file_action, file_position, file_pad, unit_number, debug, skip_get_unit_number, file_access)
Opens the requested file using a free unit number.
Definition cp_files.F:308
cp_files::close_file
subroutine, public close_file(unit_number, file_status, keep_preconnection)
Close an open file given by its logical unit number. Optionally, keep the file and unit preconnected.
Definition cp_files.F:119
cp_linked_list_input
Definition cp_linked_list_input.F:9
cp_linked_list_input::cp_sll_val_get_length
integer function, public cp_sll_val_get_length(sll)
returns the length of the list
Definition cp_linked_list_input.F:1075
cp_linked_list_input::cp_sll_val_create
subroutine, public cp_sll_val_create(sll, first_el, rest)
allocates and initializes a single linked list
Definition cp_linked_list_input.F:508
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_units
unit conversion facility
Definition cp_units.F:30
cp_units::cp_unit_from_cp2k
real(kind=dp) function, public cp_unit_from_cp2k(value, unit_str, defaults, power)
converts from the internal cp2k units to the given unit
Definition cp_units.F:1179
distribution_1d_types
stores a lists of integer that are local to a processor. The idea is that these integers represent ob...
Definition distribution_1d_types.F:24
eip_environment_types
The environment for the empirical interatomic potential methods.
Definition eip_environment_types.F:14
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
force_env_types
Interface for the force calculations.
Definition force_env_types.F:18
force_env_types::use_qmmm
integer, parameter, public use_qmmm
Definition force_env_types.F:79
force_env_types::multiple_fe_list
subroutine, public multiple_fe_list(force_env_sections, root_section, i_force_eval, nforce_eval)
returns the order of the multiple force_env
Definition force_env_types.F:685
force_env_types::use_eip_force
integer, parameter, public use_eip_force
Definition force_env_types.F:79
force_env_types::force_env_get
recursive subroutine, public force_env_get(force_env, in_use, fist_env, qs_env, meta_env, fp_env, subsys, para_env, potential_energy, additional_potential, kinetic_energy, harmonic_shell, kinetic_shell, cell, sub_force_env, qmmm_env, qmmmx_env, eip_env, pwdft_env, globenv, input, force_env_section, method_name_id, root_section, mixed_env, nnp_env, embed_env)
returns various attributes about the force environment
Definition force_env_types.F:329
force_env_types::use_qs_force
integer, parameter, public use_qs_force
Definition force_env_types.F:79
force_env_types::use_nnp_force
integer, parameter, public use_nnp_force
Definition force_env_types.F:79
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::ehrenfest
integer, parameter, public ehrenfest
Definition input_constants.F:121
input_constants::mon_car_run
integer, parameter, public mon_car_run
Definition input_constants.F:121
input_constants::mol_dyn_run
integer, parameter, public mol_dyn_run
Definition input_constants.F:121
input_constants::use_rt_restart
integer, parameter, public use_rt_restart
Definition input_constants.F:927
input_constants::pint_run
integer, parameter, public pint_run
Definition input_constants.F:121
input_constants::do_coord_cp2k
integer, parameter, public do_coord_cp2k
Definition input_constants.F:412
input_cp2k_restarts_util
Definition input_cp2k_restarts_util.F:8
input_cp2k_restarts_util::section_velocity_val_set
subroutine, public section_velocity_val_set(velocity_section, particles, velocity, conv_factor)
routine to dump velocities.. fast implementation
Definition input_cp2k_restarts_util.F:44
input_restart_force_eval
Definition input_restart_force_eval.F:8
input_restart_force_eval::update_subsys
subroutine, public update_subsys(subsys_section, force_env, skip_vel_section, write_binary_restart_file)
Updates the subsys section of the input file.
Definition input_restart_force_eval.F:315
input_restart_force_eval::update_force_eval
subroutine, public update_force_eval(force_env, root_section, write_binary_restart_file, respa)
Updates the force_eval section of the input file.
Definition input_restart_force_eval.F:86
input_restart_rng
Definition input_restart_rng.F:8
input_restart_rng::section_rng_val_set
subroutine, public section_rng_val_set(rng_section, nsize, ascii)
routine to dump rngs.. fast implementation
Definition input_restart_rng.F:44
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_val_unset
subroutine, public section_vals_val_unset(section_vals, keyword_name, i_rep_section, i_rep_val)
unsets (removes) the requested value (if it is a keyword repetitions removes the repetition,...
Definition input_section_types.F:1347
input_section_types::section_vals_val_set
subroutine, public section_vals_val_set(section_vals, keyword_name, i_rep_section, i_rep_val, val, l_val, i_val, r_val, c_val, l_vals_ptr, i_vals_ptr, r_vals_ptr, c_vals_ptr)
sets the requested value
Definition input_section_types.F:1216
input_section_types::section_get_keyword_index
integer function, public section_get_keyword_index(section, keyword_name)
returns the index of the requested keyword (or -2 if not found)
Definition input_section_types.F:429
input_section_types::section_vals_remove_values
subroutine, public section_vals_remove_values(section_vals)
removes the values of a repetition of the section
Definition input_section_types.F:889
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:724
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:697
input_section_types::section_vals_get_subs_vals3
type(section_vals_type) function, pointer, public section_vals_get_subs_vals3(section_vals, subsection_name, i_rep_section)
returns the values of the n-th non default subsection (null if no such section exists (not so many no...
Definition input_section_types.F:817
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1040
input_section_types::section_vals_add_values
subroutine, public section_vals_add_values(section_vals)
adds the place to store the values of a repetition of the section
Definition input_section_types.F:841
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::val_create
subroutine, public val_create(val, l_val, l_vals, l_vals_ptr, i_val, i_vals, i_vals_ptr, r_val, r_vals, r_vals_ptr, c_val, c_vals, c_vals_ptr, lc_val, lc_vals, lc_vals_ptr, enum)
creates a keyword value
Definition input_val_types.F:103
input_val_types::val_release
subroutine, public val_release(val)
releases the given val
Definition input_val_types.F:262
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
molecule_kind_types
Define the molecule kind structure types and the corresponding functionality.
Definition molecule_kind_types.F:16
molecule_kind_types::get_molecule_kind
subroutine, public get_molecule_kind(molecule_kind, atom_list, bond_list, bend_list, ub_list, impr_list, opbend_list, colv_list, fixd_list, g3x3_list, g4x6_list, vsite_list, torsion_list, shell_list, name, mass, charge, kind_number, natom, nbend, nbond, nub, nimpr, nopbend, nconstraint, nconstraint_fixd, nfixd, ncolv, ng3x3, ng4x6, nvsite, nfixd_restraint, ng3x3_restraint, ng4x6_restraint, nvsite_restraint, nrestraints, nmolecule, nsgf, nshell, ntorsion, molecule_list, nelectron, nelectron_alpha, nelectron_beta, bond_kind_set, bend_kind_set, ub_kind_set, impr_kind_set, opbend_kind_set, torsion_kind_set, molname_generated)
Get informations about a molecule kind.
Definition molecule_kind_types.F:510
molecule_list_types
represent a simple array based list of the given type
Definition molecule_list_types.F:15
molecule_types
Define the data structure for the molecule information.
Definition molecule_types.F:16
molecule_types::get_molecule
subroutine, public get_molecule(molecule, molecule_kind, lmi, lci, lg3x3, lg4x6, lcolv, first_atom, last_atom, first_shell, last_shell)
Get components from a molecule data set.
Definition molecule_types.F:277
multipole_types
Multipole structure: for multipole (fixed and induced) in FF based MD.
Definition multipole_types.F:12
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
parallel_rng_types
Parallel (pseudo)random number generator (RNG) for multiple streams and substreams of random numbers.
Definition parallel_rng_types.F:51
parallel_rng_types::rng_record_length
integer, parameter, public rng_record_length
Definition parallel_rng_types.F:65
particle_list_types
represent a simple array based list of the given type
Definition particle_list_types.F:15
qmmm_ff_fist
Definition qmmm_ff_fist.F:11
qmmm_ff_fist::qmmm_ff_precond_only_qm
logical function, public qmmm_ff_precond_only_qm(id1, id2, id3, id4, is_link)
This function handles the atom names and modifies the "_QM_" prefix, in order to find the parameters ...
Definition qmmm_ff_fist.F:39
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, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:502
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::string_to_ascii
subroutine, public string_to_ascii(string, nascii)
Convert a string to sequence of integer numbers.
Definition string_utilities.F:3254
virial_types
Definition virial_types.F:13
atomic_kind_list_types::atomic_kind_list_type
represent a list of objects
Definition atomic_kind_list_types.F:45
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_control_types::dft_control_type
Definition cp_control_types.F:559
cp_linked_list_input::cp_sll_val_type
represent a single linked list that stores pointers to the elements
Definition cp_linked_list_input.F:341
cp_subsys_types::cp_subsys_type
represents a system: atoms, molecules, their pos,vel,...
Definition cp_subsys_types.F:89
distribution_1d_types::distribution_1d_type
structure to store local (to a processor) ordered lists of integers.
Definition distribution_1d_types.F:62
force_env_types::force_env_type
wrapper to abstract the force evaluation of the various methods
Definition force_env_types.F:139
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
input_val_types::val_type
a type to have a wrapper that stores any basic fortran type
Definition input_val_types.F:63
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
molecule_list_types::molecule_list_type
represent a list of objects
Definition molecule_list_types.F:46
molecule_types::molecule_type
Definition molecule_types.F:110
multipole_types::multipole_type
Define multipole type.
Definition multipole_types.F:44
particle_list_types::particle_list_type
represent a list of objects
Definition particle_list_types.F:46
virial_types::virial_type
Definition virial_types.F:26