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nnp_environment.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Methods dealing with Neural Network potentials
10!> \author Christoph Schran (christoph.schran@rub.de)
11!> \date 2020-10-10
12! **************************************************************************************************
13MODULE nnp_environment
14
15 USE atomic_kind_types, ONLY: atomic_kind_type
16 USE bibliography, ONLY: behler2007,&
17 behler2011,&
18 schran2020a,&
19 schran2020b,&
20 cite_reference
21 USE cell_methods, ONLY: read_cell,&
22 write_cell
23 USE cell_types, ONLY: cell_release,&
24 cell_type,&
25 get_cell
26 USE cp_log_handling, ONLY: cp_get_default_logger,&
27 cp_logger_get_default_unit_nr,&
28 cp_logger_type
29 USE cp_parser_methods, ONLY: parser_read_line,&
30 parser_search_string
31 USE cp_parser_types, ONLY: cp_parser_type,&
32 parser_create,&
33 parser_release,&
34 parser_reset
35 USE cp_subsys_methods, ONLY: cp_subsys_create
36 USE cp_subsys_types, ONLY: cp_subsys_set,&
37 cp_subsys_type
38 USE distribution_1d_types, ONLY: distribution_1d_release,&
39 distribution_1d_type
40 USE distribution_methods, ONLY: distribute_molecules_1d
41 USE input_section_types, ONLY: section_vals_get,&
42 section_vals_get_subs_vals,&
43 section_vals_type,&
44 section_vals_val_get
45 USE kinds, ONLY: default_path_length,&
46 dp
47 USE message_passing, ONLY: mp_para_env_type
48 USE molecule_kind_types, ONLY: molecule_kind_type,&
49 write_molecule_kind_set
50 USE molecule_types, ONLY: molecule_type
51 USE nnp_acsf, ONLY: nnp_init_acsf_groups,&
52 nnp_sort_acsf,&
53 nnp_sort_ele,&
54 nnp_write_acsf
55 USE nnp_environment_types, ONLY: &
56 nnp_actfnct_cos, nnp_actfnct_exp, nnp_actfnct_gaus, nnp_actfnct_invsig, nnp_actfnct_lin, &
57 nnp_actfnct_quad, nnp_actfnct_sig, nnp_actfnct_softplus, nnp_actfnct_tanh, nnp_env_set, &
58 nnp_type
59 USE nnp_model, ONLY: nnp_write_arc
60 USE particle_methods, ONLY: write_fist_particle_coordinates,&
61 write_particle_distances,&
62 write_structure_data
63 USE particle_types, ONLY: particle_type
64 USE periodic_table, ONLY: get_ptable_info
65#include "./base/base_uses.f90"
66
67 IMPLICIT NONE
68
69 PRIVATE
70
71 LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .true.
72 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'nnp_environment'
73
74 PUBLIC :: nnp_init
75 PUBLIC :: nnp_init_model
76
77CONTAINS
78
79! **************************************************************************************************
80!> \brief Read and initialize all the information for neural network potentials
81!> \param nnp_env ...
82!> \param root_section ...
83!> \param para_env ...
84!> \param force_env_section ...
85!> \param subsys_section ...
86!> \param use_motion_section ...
87!> \date 2020-10-10
88!> \author Christoph Schran (christoph.schran@rub.de)
89! **************************************************************************************************
90 SUBROUTINE nnp_init(nnp_env, root_section, para_env, force_env_section, subsys_section, &
91 use_motion_section)
92 TYPE(nnp_type), INTENT(INOUT), POINTER :: nnp_env
93 TYPE(section_vals_type), INTENT(IN), POINTER :: root_section
94 TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env
95 TYPE(section_vals_type), INTENT(INOUT), POINTER :: force_env_section, subsys_section
96 LOGICAL, INTENT(IN) :: use_motion_section
97
98 CHARACTER(len=*), PARAMETER :: routinen = 'nnp_init'
99
100 INTEGER :: handle
101 LOGICAL :: explicit, use_ref_cell
102 REAL(kind=dp), DIMENSION(3) :: abc
103 TYPE(cell_type), POINTER :: cell, cell_ref
104 TYPE(cp_subsys_type), POINTER :: subsys
105 TYPE(section_vals_type), POINTER :: cell_section, nnp_section
106
107 CALL timeset(routinen, handle)
108 CALL cite_reference(behler2007)
109 CALL cite_reference(behler2011)
110 CALL cite_reference(schran2020a)
111 CALL cite_reference(schran2020b)
112
113 cpassert(ASSOCIATED(nnp_env))
114
115 NULLIFY (cell_section, nnp_section, cell, cell_ref, subsys)
116
117 IF (.NOT. ASSOCIATED(subsys_section)) THEN
118 subsys_section => section_vals_get_subs_vals(force_env_section, "SUBSYS")
119 END IF
120 cell_section => section_vals_get_subs_vals(subsys_section, "CELL")
121 nnp_section => section_vals_get_subs_vals(force_env_section, "NNP")
122 CALL section_vals_get(nnp_section, explicit=explicit)
123 IF (.NOT. explicit) THEN
124 cpwarn("NNP section not explicitly stated. Using default file names.")
125 END IF
126
127 CALL nnp_env_set(nnp_env=nnp_env, nnp_input=nnp_section, &
128 force_env_input=force_env_section)
129
130 CALL read_cell(cell=cell, cell_ref=cell_ref, use_ref_cell=use_ref_cell, cell_section=cell_section, &
131 para_env=para_env)
132 CALL get_cell(cell=cell, abc=abc)
133 CALL write_cell(cell=cell, subsys_section=subsys_section)
134
135 CALL cp_subsys_create(subsys, para_env, root_section, &
136 force_env_section=force_env_section, subsys_section=subsys_section, &
137 use_motion_section=use_motion_section)
138
139 CALL nnp_init_subsys(nnp_env=nnp_env, subsys=subsys, cell=cell, &
140 cell_ref=cell_ref, use_ref_cell=use_ref_cell, &
141 subsys_section=subsys_section)
142
143 CALL cell_release(cell)
144 CALL cell_release(cell_ref)
145
146 CALL timestop(handle)
147
148 END SUBROUTINE nnp_init
149
150! **************************************************************************************************
151!> \brief Read and initialize all the information for neural network potentials
152!> \param nnp_env ...
153!> \param subsys ...
154!> \param cell ...
155!> \param cell_ref ...
156!> \param use_ref_cell ...
157!> \param subsys_section ...
158!> \date 2020-10-10
159!> \author Christoph Schran (christoph.schran@rub.de)
160! **************************************************************************************************
161 SUBROUTINE nnp_init_subsys(nnp_env, subsys, cell, cell_ref, use_ref_cell, subsys_section)
162 TYPE(nnp_type), INTENT(INOUT), POINTER :: nnp_env
163 TYPE(cp_subsys_type), INTENT(IN), POINTER :: subsys
164 TYPE(cell_type), INTENT(INOUT), POINTER :: cell, cell_ref
165 LOGICAL, INTENT(IN) :: use_ref_cell
166 TYPE(section_vals_type), INTENT(IN), POINTER :: subsys_section
167
168 CHARACTER(len=*), PARAMETER :: routinen = 'nnp_init_subsys'
169
170 INTEGER :: handle, natom
171 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
172 TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles
173 TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
174 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
175 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
176
177 CALL timeset(routinen, handle)
178
179 NULLIFY (atomic_kind_set, molecule_kind_set, particle_set, molecule_set, &
180 local_molecules, local_particles)
181
182 particle_set => subsys%particles%els
183 atomic_kind_set => subsys%atomic_kinds%els
184 molecule_kind_set => subsys%molecule_kinds%els
185 molecule_set => subsys%molecules%els
186
187 !Print the molecule kind set
188 CALL write_molecule_kind_set(molecule_kind_set, subsys_section)
189
190 !Print the atomic coordinates
191 CALL write_fist_particle_coordinates(particle_set, subsys_section)
192 CALL write_particle_distances(particle_set, cell=cell, &
193 subsys_section=subsys_section)
194 CALL write_structure_data(particle_set, cell=cell, &
195 input_section=subsys_section)
196
197 !Distribute molecules and atoms using the new data structures
198 CALL distribute_molecules_1d(atomic_kind_set=atomic_kind_set, &
199 particle_set=particle_set, &
200 local_particles=local_particles, &
201 molecule_kind_set=molecule_kind_set, &
202 molecule_set=molecule_set, &
203 local_molecules=local_molecules, &
204 force_env_section=nnp_env%force_env_input)
205
206 natom = SIZE(particle_set)
207
208 ALLOCATE (nnp_env%nnp_forces(3, natom))
209
210 nnp_env%nnp_forces(:, :) = 0.0_dp
211
212 nnp_env%nnp_potential_energy = 0.0_dp
213
214 ! Set up arrays for calculation:
215 nnp_env%num_atoms = natom
216 ALLOCATE (nnp_env%ele_ind(natom))
217 ALLOCATE (nnp_env%nuc_atoms(natom))
218 ALLOCATE (nnp_env%coord(3, natom))
219 ALLOCATE (nnp_env%atoms(natom))
220 ALLOCATE (nnp_env%sort(natom))
221 ALLOCATE (nnp_env%sort_inv(natom))
222
223 CALL cp_subsys_set(subsys, cell=cell)
224
225 CALL nnp_env_set(nnp_env=nnp_env, subsys=subsys, &
226 cell_ref=cell_ref, use_ref_cell=use_ref_cell, &
227 local_molecules=local_molecules, &
228 local_particles=local_particles)
229
230 CALL distribution_1d_release(local_particles)
231 CALL distribution_1d_release(local_molecules)
232
233 CALL nnp_init_model(nnp_env=nnp_env, printtag="NNP")
234
235 CALL timestop(handle)
236
237 END SUBROUTINE nnp_init_subsys
238
239! **************************************************************************************************
240!> \brief Initialize the Neural Network Potential
241!> \param nnp_env ...
242!> \param printtag ...
243!> \date 2020-10-10
244!> \author Christoph Schran (christoph.schran@rub.de)
245! **************************************************************************************************
246 SUBROUTINE nnp_init_model(nnp_env, printtag)
247 TYPE(nnp_type), INTENT(INOUT), POINTER :: nnp_env
248 CHARACTER(LEN=*), INTENT(IN) :: printtag
249
250 CHARACTER(len=*), PARAMETER :: routinen = 'nnp_init_model'
251 INTEGER, PARAMETER :: def_str_len = 256, &
252 default_path_length = 256
253
254 CHARACTER(len=1), ALLOCATABLE, DIMENSION(:) :: cactfnct
255 CHARACTER(len=2) :: ele
256 CHARACTER(len=def_str_len) :: dummy, line
257 CHARACTER(len=default_path_length) :: base_name, file_name
258 INTEGER :: handle, i, i_com, io, iweight, j, k, l, &
259 n_weight, nele, nuc_ele, symfnct_type, &
260 unit_nr
261 LOGICAL :: at_end, atom_e_found, explicit, first, &
262 found
263 REAL(kind=dp) :: energy
264 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: weights
265 REAL(kind=dp), DIMENSION(7) :: test_array
266 REAL(kind=dp), DIMENSION(:), POINTER :: work
267 TYPE(cp_logger_type), POINTER :: logger
268 TYPE(cp_parser_type) :: parser
269 TYPE(section_vals_type), POINTER :: bias_section, model_section
270
271 CALL timeset(routinen, handle)
272
273 NULLIFY (logger)
274
275 logger => cp_get_default_logger()
276
277 IF (logger%para_env%is_source()) THEN
278 unit_nr = cp_logger_get_default_unit_nr(logger)
279 WRITE (unit_nr, *) ""
280 WRITE (unit_nr, *) trim(printtag)//"| Neural Network Potential Force Environment"
281 END IF
282
283 model_section => section_vals_get_subs_vals(nnp_env%nnp_input, "MODEL")
284 CALL section_vals_get(model_section, n_repetition=nnp_env%n_committee)
285 ALLOCATE (nnp_env%atomic_energy(nnp_env%num_atoms, nnp_env%n_committee))
286 ALLOCATE (nnp_env%committee_energy(nnp_env%n_committee))
287 ALLOCATE (nnp_env%myforce(3, nnp_env%num_atoms, nnp_env%n_committee))
288 ALLOCATE (nnp_env%committee_forces(3, nnp_env%num_atoms, nnp_env%n_committee))
289 ALLOCATE (nnp_env%committee_stress(3, 3, nnp_env%n_committee))
290
291 CALL section_vals_val_get(nnp_env%nnp_input, "NNP_INPUT_FILE_NAME", c_val=file_name)
292 CALL parser_create(parser, file_name, para_env=logger%para_env)
293
294 ! read number of elements and cut_type and check for scale and center
295 nnp_env%scale_acsf = .false.
296 nnp_env%scale_sigma_acsf = .false.
297 ! Defaults for scale min and max:
298 nnp_env%scmin = 0.0_dp
299 nnp_env%scmax = 1.0_dp
300 nnp_env%center_acsf = .false.
301 nnp_env%normnodes = .false.
302 nnp_env%n_hlayer = 0
303
304 IF (logger%para_env%is_source()) THEN
305 unit_nr = cp_logger_get_default_unit_nr(logger)
306 WRITE (unit_nr, *) trim(printtag)//"| Reading NNP input from file: ", trim(file_name)
307 END IF
308
309 CALL parser_search_string(parser, "number_of_elements", .true., found, line, &
310 search_from_begin_of_file=.true.)
311 IF (found) THEN
312 READ (line, *) dummy, nnp_env%n_ele
313 ELSE
314 CALL cp_abort(__location__, trim(printtag)// &
315 "| number of elements missing in NNP_INPUT_FILE")
316 END IF
317
318 CALL parser_search_string(parser, "scale_symmetry_functions_sigma", .true., found, &
319 search_from_begin_of_file=.true.)
320 nnp_env%scale_sigma_acsf = found
321
322 CALL parser_search_string(parser, "scale_symmetry_functions", .true., found, &
323 search_from_begin_of_file=.true.)
324 nnp_env%scale_acsf = found
325
326 ! Test if there are two keywords of this:
327 CALL parser_search_string(parser, "scale_symmetry_functions", .true., found)
328 IF (found .AND. nnp_env%scale_sigma_acsf) THEN
329 cpwarn('Two scaling keywords in the input, we will ignore sigma scaling in this case')
330 nnp_env%scale_sigma_acsf = .false.
331 ELSE IF (.NOT. found .AND. nnp_env%scale_sigma_acsf) THEN
332 nnp_env%scale_acsf = .false.
333 END IF
334
335 CALL parser_search_string(parser, "scale_min_short_atomic", .true., found, line, &
336 search_from_begin_of_file=.true.)
337 IF (found) READ (line, *) dummy, nnp_env%scmin
338
339 CALL parser_search_string(parser, "scale_max_short_atomic", .true., found, line, &
340 search_from_begin_of_file=.true.)
341 IF (found) READ (line, *) dummy, nnp_env%scmax
342
343 CALL parser_search_string(parser, "center_symmetry_functions", .true., found, &
344 search_from_begin_of_file=.true.)
345 nnp_env%center_acsf = found
346 ! n2p2 overwrites sigma scaling, if centering is requested:
347 IF (nnp_env%scale_sigma_acsf .AND. nnp_env%center_acsf) THEN
348 nnp_env%scale_sigma_acsf = .false.
349 END IF
350
351 CALL parser_search_string(parser, "normalize_nodes", .true., found, &
352 search_from_begin_of_file=.true.)
353 nnp_env%normnodes = found
354
355 CALL parser_search_string(parser, "cutoff_type", .true., found, line, &
356 search_from_begin_of_file=.true.)
357 IF (found) THEN
358 READ (line, *) dummy, nnp_env%cut_type
359 ELSE
360 CALL cp_abort(__location__, trim(printtag)// &
361 "| no cutoff type specified in NNP_INPUT_FILE")
362 END IF
363
364 CALL parser_search_string(parser, "global_hidden_layers_short", .true., found, line, &
365 search_from_begin_of_file=.true.)
366 IF (found) THEN
367 READ (line, *) dummy, nnp_env%n_hlayer
368 ELSE
369 CALL cp_abort(__location__, trim(printtag)// &
370 "| number of hidden layers missing in NNP_INPUT_FILE")
371 END IF
372 nnp_env%n_layer = nnp_env%n_hlayer + 2
373
374 nele = nnp_env%n_ele
375 ALLOCATE (nnp_env%rad(nele))
376 ALLOCATE (nnp_env%ang(nele))
377 ALLOCATE (nnp_env%n_rad(nele))
378 ALLOCATE (nnp_env%n_ang(nele))
379 ALLOCATE (nnp_env%actfnct(nnp_env%n_hlayer + 1))
380 ALLOCATE (cactfnct(nnp_env%n_hlayer + 1))
381 ALLOCATE (nnp_env%ele(nele))
382 ALLOCATE (nnp_env%nuc_ele(nele))
383 ALLOCATE (nnp_env%arc(nele))
384 DO i = 1, nele
385 ALLOCATE (nnp_env%arc(i)%layer(nnp_env%n_layer))
386 ALLOCATE (nnp_env%arc(i)%n_nodes(nnp_env%n_layer))
387 END DO
388 ALLOCATE (nnp_env%n_hnodes(nnp_env%n_hlayer))
389 ALLOCATE (nnp_env%atom_energies(nele))
390 nnp_env%atom_energies = 0.0_dp
391
392 ! read elements, broadcast and sort
393 CALL parser_reset(parser)
394 DO
395 CALL parser_search_string(parser, "elements", .true., found, line)
396 IF (found) THEN
397 READ (line, *) dummy
398 IF (trim(adjustl(dummy)) == "elements") THEN
399 READ (line, *) dummy, nnp_env%ele(:)
400 CALL nnp_sort_ele(nnp_env%ele, nnp_env%nuc_ele)
401 EXIT
402 END IF
403 ELSE
404 CALL cp_abort(__location__, trim(printtag)// &
405 "| elements not specified in NNP_INPUT_FILE")
406 END IF
407 END DO
408
409 CALL parser_search_string(parser, "remove_atom_energies", .true., atom_e_found, &
410 search_from_begin_of_file=.true.)
411
412 IF (atom_e_found) THEN
413 CALL parser_reset(parser)
414 i = 0
415 DO
416 CALL parser_search_string(parser, "atom_energy", .true., found, line)
417 IF (found) THEN
418 READ (line, *) dummy, ele, energy
419 DO j = 1, nele
420 IF (nnp_env%ele(j) == trim(ele)) THEN
421 i = i + 1
422 nnp_env%atom_energies(j) = energy
423 END IF
424 END DO
425 IF (i == nele) EXIT
426 ELSE
427 CALL cp_abort(__location__, trim(printtag)// &
428 "| atom energies are not specified")
429 END IF
430 END DO
431 END IF
432
433 CALL parser_search_string(parser, "global_nodes_short", .true., found, line, &
434 search_from_begin_of_file=.true.)
435 IF (found) THEN
436 READ (line, *) dummy, nnp_env%n_hnodes(:)
437 ELSE
438 CALL cp_abort(__location__, trim(printtag)// &
439 "NNP| global_nodes_short not specified in NNP_INPUT_FILE")
440 END IF
441
442 CALL parser_search_string(parser, "global_activation_short", .true., found, line, &
443 search_from_begin_of_file=.true.)
444 IF (found) THEN
445 READ (line, *) dummy, cactfnct(:)
446 ELSE
447 CALL cp_abort(__location__, trim(printtag)// &
448 "| global_activation_short not specified in NNP_INPUT_FILE")
449 END IF
450
451 DO i = 1, nnp_env%n_hlayer + 1
452 SELECT CASE (cactfnct(i))
453 CASE ("t")
454 nnp_env%actfnct(i) = nnp_actfnct_tanh
455 CASE ("g")
456 nnp_env%actfnct(i) = nnp_actfnct_gaus
457 CASE ("l")
458 nnp_env%actfnct(i) = nnp_actfnct_lin
459 CASE ("c")
460 nnp_env%actfnct(i) = nnp_actfnct_cos
461 CASE ("s")
462 nnp_env%actfnct(i) = nnp_actfnct_sig
463 CASE ("S")
464 nnp_env%actfnct(i) = nnp_actfnct_invsig
465 CASE ("e")
466 nnp_env%actfnct(i) = nnp_actfnct_exp
467 CASE ("p")
468 nnp_env%actfnct(i) = nnp_actfnct_softplus
469 CASE ("h")
470 nnp_env%actfnct(i) = nnp_actfnct_quad
471 CASE DEFAULT
472 CALL cp_abort(__location__, trim(printtag)// &
473 "| Activation function unkown")
474 END SELECT
475 END DO
476
477 ! determine n_rad and n_ang
478 DO i = 1, nele
479 nnp_env%n_rad(i) = 0
480 nnp_env%n_ang(i) = 0
481 END DO
482
483 ! count symfunctions
484 CALL parser_reset(parser)
485 first = .true.
486 DO
487 CALL parser_search_string(parser, "symfunction_short", .true., found, line)
488 IF (found) THEN
489 READ (line, *) dummy, ele, symfnct_type
490 DO i = 1, nele
491 IF (trim(ele) .EQ. nnp_env%ele(i)) THEN
492 IF (symfnct_type .EQ. 2) THEN
493 nnp_env%n_rad(i) = nnp_env%n_rad(i) + 1
494 ELSE IF (symfnct_type .EQ. 3) THEN
495 nnp_env%n_ang(i) = nnp_env%n_ang(i) + 1
496 ELSE
497 CALL cp_abort(__location__, trim(printtag)// &
498 "| Symmetry function type not supported")
499 END IF
500 END IF
501 END DO
502 first = .false.
503 ELSE
504 IF (first) CALL cp_abort(__location__, trim(printtag)// &
505 "| no symfunction_short specified in NNP_INPUT_FILE")
506 ! no additional symfnct found
507 EXIT
508 END IF
509 END DO
510
511 DO i = 1, nele
512 ALLOCATE (nnp_env%rad(i)%y(nnp_env%n_rad(i)))
513 ALLOCATE (nnp_env%rad(i)%funccut(nnp_env%n_rad(i)))
514 ALLOCATE (nnp_env%rad(i)%eta(nnp_env%n_rad(i)))
515 ALLOCATE (nnp_env%rad(i)%rs(nnp_env%n_rad(i)))
516 ALLOCATE (nnp_env%rad(i)%loc_min(nnp_env%n_rad(i)))
517 ALLOCATE (nnp_env%rad(i)%loc_max(nnp_env%n_rad(i)))
518 ALLOCATE (nnp_env%rad(i)%loc_av(nnp_env%n_rad(i)))
519 ALLOCATE (nnp_env%rad(i)%sigma(nnp_env%n_rad(i)))
520 ALLOCATE (nnp_env%rad(i)%ele(nnp_env%n_rad(i)))
521 ALLOCATE (nnp_env%rad(i)%nuc_ele(nnp_env%n_rad(i)))
522 nnp_env%rad(i)%funccut = 0.0_dp
523 nnp_env%rad(i)%eta = 0.0_dp
524 nnp_env%rad(i)%rs = 0.0_dp
525 nnp_env%rad(i)%ele = 'X'
526 nnp_env%rad(i)%nuc_ele = 0
527
528 ALLOCATE (nnp_env%ang(i)%y(nnp_env%n_ang(i)))
529 ALLOCATE (nnp_env%ang(i)%funccut(nnp_env%n_ang(i)))
530 ALLOCATE (nnp_env%ang(i)%eta(nnp_env%n_ang(i)))
531 ALLOCATE (nnp_env%ang(i)%zeta(nnp_env%n_ang(i)))
532 ALLOCATE (nnp_env%ang(i)%prefzeta(nnp_env%n_ang(i)))
533 ALLOCATE (nnp_env%ang(i)%lam(nnp_env%n_ang(i)))
534 ALLOCATE (nnp_env%ang(i)%loc_min(nnp_env%n_ang(i)))
535 ALLOCATE (nnp_env%ang(i)%loc_max(nnp_env%n_ang(i)))
536 ALLOCATE (nnp_env%ang(i)%loc_av(nnp_env%n_ang(i)))
537 ALLOCATE (nnp_env%ang(i)%sigma(nnp_env%n_ang(i)))
538 ALLOCATE (nnp_env%ang(i)%ele1(nnp_env%n_ang(i)))
539 ALLOCATE (nnp_env%ang(i)%ele2(nnp_env%n_ang(i)))
540 ALLOCATE (nnp_env%ang(i)%nuc_ele1(nnp_env%n_ang(i)))
541 ALLOCATE (nnp_env%ang(i)%nuc_ele2(nnp_env%n_ang(i)))
542 nnp_env%ang(i)%funccut = 0.0_dp
543 nnp_env%ang(i)%eta = 0.0_dp
544 nnp_env%ang(i)%zeta = 0.0_dp
545 nnp_env%ang(i)%prefzeta = 1.0_dp
546 nnp_env%ang(i)%lam = 0.0_dp
547 nnp_env%ang(i)%ele1 = 'X'
548 nnp_env%ang(i)%ele2 = 'X'
549 nnp_env%ang(i)%nuc_ele1 = 0
550 nnp_env%ang(i)%nuc_ele2 = 0
551
552 ! set number of nodes
553 nnp_env%arc(i)%n_nodes(1) = nnp_env%n_rad(i) + nnp_env%n_ang(i)
554 nnp_env%arc(i)%n_nodes(2:nnp_env%n_layer - 1) = nnp_env%n_hnodes
555 nnp_env%arc(i)%n_nodes(nnp_env%n_layer) = 1
556 DO j = 1, nnp_env%n_layer
557 ALLOCATE (nnp_env%arc(i)%layer(j)%node(nnp_env%arc(i)%n_nodes(j)))
558 ALLOCATE (nnp_env%arc(i)%layer(j)%node_grad(nnp_env%arc(i)%n_nodes(j)))
559 ALLOCATE (nnp_env%arc(i)%layer(j)%tmp_der(nnp_env%arc(i)%n_nodes(1), nnp_env%arc(i)%n_nodes(j)))
560 END DO
561 END DO
562
563 ! read, bcast and sort symfnct parameters
564 DO i = 1, nele
565 nnp_env%n_rad(i) = 0
566 nnp_env%n_ang(i) = 0
567 END DO
568 CALL parser_reset(parser)
569 first = .true.
570 nnp_env%max_cut = 0.0_dp
571 DO
572 CALL parser_search_string(parser, "symfunction_short", .true., found, line)
573 IF (found) THEN
574 READ (line, *) dummy, ele, symfnct_type
575 DO i = 1, nele
576 IF (trim(ele) .EQ. nnp_env%ele(i)) THEN
577 IF (symfnct_type .EQ. 2) THEN
578 nnp_env%n_rad(i) = nnp_env%n_rad(i) + 1
579 READ (line, *) dummy, ele, symfnct_type, &
580 nnp_env%rad(i)%ele(nnp_env%n_rad(i)), &
581 nnp_env%rad(i)%eta(nnp_env%n_rad(i)), &
582 nnp_env%rad(i)%rs(nnp_env%n_rad(i)), &
583 nnp_env%rad(i)%funccut(nnp_env%n_rad(i))
584 IF (nnp_env%max_cut < nnp_env%rad(i)%funccut(nnp_env%n_rad(i))) THEN
585 nnp_env%max_cut = nnp_env%rad(i)%funccut(nnp_env%n_rad(i))
586 END IF
587 ELSE IF (symfnct_type .EQ. 3) THEN
588 nnp_env%n_ang(i) = nnp_env%n_ang(i) + 1
589 READ (line, *) dummy, ele, symfnct_type, &
590 nnp_env%ang(i)%ele1(nnp_env%n_ang(i)), &
591 nnp_env%ang(i)%ele2(nnp_env%n_ang(i)), &
592 nnp_env%ang(i)%eta(nnp_env%n_ang(i)), &
593 nnp_env%ang(i)%lam(nnp_env%n_ang(i)), &
594 nnp_env%ang(i)%zeta(nnp_env%n_ang(i)), &
595 nnp_env%ang(i)%funccut(nnp_env%n_ang(i))
596 nnp_env%ang(i)%prefzeta(nnp_env%n_ang(i)) = &
597 2.0_dp**(1.0_dp - nnp_env%ang(i)%zeta(nnp_env%n_ang(i)))
598 IF (nnp_env%max_cut < nnp_env%ang(i)%funccut(nnp_env%n_ang(i))) THEN
599 nnp_env%max_cut = nnp_env%ang(i)%funccut(nnp_env%n_ang(i))
600 END IF
601 ELSE
602 CALL cp_abort(__location__, trim(printtag)// &
603 "| Symmetry function type not supported")
604 END IF
605 END IF
606 END DO
607 first = .false.
608 ELSE
609 IF (first) CALL cp_abort(__location__, trim(printtag)// &
610 "| no symfunction_short specified in NNP_INPUT_FILE")
611 ! no additional symfnct found
612 EXIT
613 END IF
614 END DO
615
616 DO i = 1, nele
617 DO j = 1, nnp_env%n_rad(i)
618 CALL get_ptable_info(nnp_env%rad(i)%ele(j), number=nnp_env%rad(i)%nuc_ele(j))
619 END DO
620 DO j = 1, nnp_env%n_ang(i)
621 CALL get_ptable_info(nnp_env%ang(i)%ele1(j), number=nnp_env%ang(i)%nuc_ele1(j))
622 CALL get_ptable_info(nnp_env%ang(i)%ele2(j), number=nnp_env%ang(i)%nuc_ele2(j))
623 ! sort ele1 and ele2
624 IF (nnp_env%ang(i)%nuc_ele1(j) .GT. nnp_env%ang(i)%nuc_ele2(j)) THEN
625 ele = nnp_env%ang(i)%ele1(j)
626 nnp_env%ang(i)%ele1(j) = nnp_env%ang(i)%ele2(j)
627 nnp_env%ang(i)%ele2(j) = ele
628 nuc_ele = nnp_env%ang(i)%nuc_ele1(j)
629 nnp_env%ang(i)%nuc_ele1(j) = nnp_env%ang(i)%nuc_ele2(j)
630 nnp_env%ang(i)%nuc_ele2(j) = nuc_ele
631 END IF
632 END DO
633 END DO
634 ! Done with input.nn file
635 CALL parser_release(parser)
636
637 ! sort symmetry functions and output information
638 CALL nnp_sort_acsf(nnp_env)
639 CALL nnp_write_acsf(nnp_env, logger%para_env, printtag)
640 CALL nnp_write_arc(nnp_env, logger%para_env, printtag)
641
642 ! read scaling information from file
643 IF (nnp_env%scale_acsf .OR. nnp_env%center_acsf .OR. nnp_env%scale_sigma_acsf) THEN
644 IF (logger%para_env%is_source()) THEN
645 WRITE (unit_nr, *) trim(printtag)//"| Reading scaling information from file: ", trim(file_name)
646 END IF
647 CALL section_vals_val_get(nnp_env%nnp_input, "SCALE_FILE_NAME", &
648 c_val=file_name)
649 CALL parser_create(parser, file_name, para_env=logger%para_env)
650
651 ! Get number of elements in scaling file
652 CALL parser_read_line(parser, 1)
653 k = 0
654 DO WHILE (k < 7)
655 READ (parser%input_line, *, iostat=io) test_array(1:k)
656 IF (io == -1) EXIT
657 k = k + 1
658 END DO
659 k = k - 1
660
661 IF (k == 5 .AND. nnp_env%scale_sigma_acsf) THEN
662 cpabort("Sigma scaling requested, but scaling.data does not contain sigma.")
663 END IF
664
665 CALL parser_reset(parser)
666 DO i = 1, nnp_env%n_ele
667 DO j = 1, nnp_env%n_rad(i)
668 CALL parser_read_line(parser, 1)
669 IF (nnp_env%scale_sigma_acsf) THEN
670 READ (parser%input_line, *) dummy, dummy, &
671 nnp_env%rad(i)%loc_min(j), &
672 nnp_env%rad(i)%loc_max(j), &
673 nnp_env%rad(i)%loc_av(j), &
674 nnp_env%rad(i)%sigma(j)
675 ELSE
676 READ (parser%input_line, *) dummy, dummy, &
677 nnp_env%rad(i)%loc_min(j), &
678 nnp_env%rad(i)%loc_max(j), &
679 nnp_env%rad(i)%loc_av(j)
680 END IF
681 END DO
682 DO j = 1, nnp_env%n_ang(i)
683 CALL parser_read_line(parser, 1)
684 IF (nnp_env%scale_sigma_acsf) THEN
685 READ (parser%input_line, *) dummy, dummy, &
686 nnp_env%ang(i)%loc_min(j), &
687 nnp_env%ang(i)%loc_max(j), &
688 nnp_env%ang(i)%loc_av(j), &
689 nnp_env%ang(i)%sigma(j)
690 ELSE
691 READ (parser%input_line, *) dummy, dummy, &
692 nnp_env%ang(i)%loc_min(j), &
693 nnp_env%ang(i)%loc_max(j), &
694 nnp_env%ang(i)%loc_av(j)
695 END IF
696 END DO
697 END DO
698 CALL parser_release(parser)
699 END IF
700
701 CALL nnp_init_acsf_groups(nnp_env)
702
703 ! read weights from file
704 DO i = 1, nnp_env%n_ele
705 DO j = 2, nnp_env%n_layer
706 ALLOCATE (nnp_env%arc(i)%layer(j)%weights(nnp_env%arc(i)%n_nodes(j - 1), &
707 nnp_env%arc(i)%n_nodes(j), nnp_env%n_committee))
708 ALLOCATE (nnp_env%arc(i)%layer(j)%bweights(nnp_env%arc(i)%n_nodes(j), nnp_env%n_committee))
709 END DO
710 END DO
711 DO i_com = 1, nnp_env%n_committee
712 CALL section_vals_val_get(model_section, "WEIGHTS", c_val=base_name, i_rep_section=i_com)
713 IF (logger%para_env%is_source()) THEN
714 WRITE (unit_nr, *) trim(printtag)//"| Initializing weights for model: ", i_com
715 END IF
716 DO i = 1, nnp_env%n_ele
717 WRITE (file_name, '(A,I0.3,A)') trim(base_name)//".", nnp_env%nuc_ele(i), ".data"
718 IF (logger%para_env%is_source()) THEN
719 WRITE (unit_nr, *) trim(printtag)//"| Reading weights from file: ", trim(file_name)
720 END IF
721 CALL parser_create(parser, file_name, para_env=logger%para_env)
722 n_weight = 0
723 DO WHILE (.true.)
724 CALL parser_read_line(parser, 1, at_end)
725 IF (at_end) EXIT
726 n_weight = n_weight + 1
727 END DO
728
729 ALLOCATE (weights(n_weight))
730
731 CALL parser_reset(parser)
732 DO j = 1, n_weight
733 CALL parser_read_line(parser, 1)
734 READ (parser%input_line, *) weights(j)
735 END DO
736 CALL parser_release(parser)
737
738 ! sort weights into corresponding arrays
739 iweight = 0
740 DO j = 2, nnp_env%n_layer
741 DO k = 1, nnp_env%arc(i)%n_nodes(j - 1)
742 DO l = 1, nnp_env%arc(i)%n_nodes(j)
743 iweight = iweight + 1
744 nnp_env%arc(i)%layer(j)%weights(k, l, i_com) = weights(iweight)
745 END DO
746 END DO
747
748 DO k = 1, nnp_env%arc(i)%n_nodes(j)
749 iweight = iweight + 1
750 nnp_env%arc(i)%layer(j)%bweights(k, i_com) = weights(iweight)
751 END DO
752 END DO
753
754 DEALLOCATE (weights)
755 END DO
756 END DO
757
758 !Initialize extrapolation counter
759 nnp_env%expol = 0
760
761 ! Bias the standard deviation of committee disagreement
762 NULLIFY (bias_section)
763 explicit = .false.
764 !HELIUM NNP does atm not allow for bias (not even defined)
765 bias_section => section_vals_get_subs_vals(nnp_env%nnp_input, "BIAS", can_return_null=.true.)
766 IF (ASSOCIATED(bias_section)) CALL section_vals_get(bias_section, explicit=explicit)
767 nnp_env%bias = .false.
768 IF (explicit) THEN
769 IF (nnp_env%n_committee > 1) THEN
770 IF (logger%para_env%is_source()) THEN
771 WRITE (unit_nr, *) "NNP| Biasing of committee disagreement enabled"
772 END IF
773 nnp_env%bias = .true.
774 ALLOCATE (nnp_env%bias_forces(3, nnp_env%num_atoms))
775 ALLOCATE (nnp_env%bias_e_avrg(nnp_env%n_committee))
776 CALL section_vals_val_get(bias_section, "SIGMA_0", r_val=nnp_env%bias_sigma0)
777 CALL section_vals_val_get(bias_section, "K_B", r_val=nnp_env%bias_kb)
778 nnp_env%bias_e_avrg(:) = 0.0_dp
779 CALL section_vals_val_get(bias_section, "ALIGN_NNP_ENERGIES", explicit=explicit)
780 nnp_env%bias_align = explicit
781 IF (explicit) THEN
782 NULLIFY (work)
783 CALL section_vals_val_get(bias_section, "ALIGN_NNP_ENERGIES", r_vals=work)
784 IF (SIZE(work) .NE. nnp_env%n_committee) THEN
785 cpabort("ALIGN_NNP_ENERGIES size mismatch wrt committee size.")
786 END IF
787 nnp_env%bias_e_avrg(:) = work
788 IF (logger%para_env%is_source()) THEN
789 WRITE (unit_nr, *) trim(printtag)//"| Biasing is aligned by shifting the energy prediction of the C-NNP members"
790 END IF
791 END IF
792 ELSE
793 cpwarn("NNP committee size is 1, BIAS section is ignored.")
794 END IF
795 END IF
796
797 IF (logger%para_env%is_source()) THEN
798 WRITE (unit_nr, *) trim(printtag)//"| NNP force environment initialized"
799 END IF
800
801 CALL timestop(handle)
802
803 END SUBROUTINE nnp_init_model
804
805END MODULE nnp_environment
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:28
bibliography::schran2020b
integer, save, public schran2020b
Definition bibliography.F:43
bibliography::schran2020a
integer, save, public schran2020a
Definition bibliography.F:43
bibliography::behler2011
integer, save, public behler2011
Definition bibliography.F:43
bibliography::behler2007
integer, save, public behler2007
Definition bibliography.F:43
cell_methods
Handles all functions related to the CELL.
Definition cell_methods.F:15
cell_methods::read_cell
recursive subroutine, public read_cell(cell, cell_ref, use_ref_cell, cell_section, check_for_ref, para_env)
...
Definition cell_methods.F:272
cell_methods::write_cell
subroutine, public write_cell(cell, subsys_section, tag)
Write the cell parameters to the output unit.
Definition cell_methods.F:731
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cell_types::cell_release
subroutine, public cell_release(cell)
releases the given cell (see doc/ReferenceCounting.html)
Definition cell_types.F:559
cell_types::get_cell
subroutine, public get_cell(cell, alpha, beta, gamma, deth, orthorhombic, abc, periodic, h, h_inv, symmetry_id, tag)
Get informations about a simulation cell.
Definition cell_types.F:195
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_logger_get_default_unit_nr
recursive integer function, public cp_logger_get_default_unit_nr(logger, local, skip_not_ionode)
asks the default unit number of the given logger. try to use cp_logger_get_unit_nr
Definition cp_log_handling.F:567
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_parser_methods
Utility routines to read data from files. Kept as close as possible to the old parser because.
Definition cp_parser_methods.F:20
cp_parser_methods::parser_read_line
subroutine, public parser_read_line(parser, nline, at_end)
Read the next line from a logical unit "unit" (I/O node only). Skip (nline-1) lines and skip also all...
Definition cp_parser_methods.F:147
cp_parser_methods::parser_search_string
subroutine, public parser_search_string(parser, string, ignore_case, found, line, begin_line, search_from_begin_of_file)
Search a string pattern in a file defined by its logical unit number "unit". A case sensitive search ...
Definition cp_parser_methods.F:786
cp_parser_types
Utility routines to read data from files. Kept as close as possible to the old parser because.
Definition cp_parser_types.F:21
cp_parser_types::parser_reset
subroutine, public parser_reset(parser)
Resets the parser: rewinding the unit and re-initializing all parser structures.
Definition cp_parser_types.F:228
cp_parser_types::parser_release
subroutine, public parser_release(parser)
releases the parser
Definition cp_parser_types.F:109
cp_parser_types::parser_create
subroutine, public parser_create(parser, file_name, unit_nr, para_env, end_section_label, separator_chars, comment_char, continuation_char, quote_char, section_char, parse_white_lines, initial_variables, apply_preprocessing)
Start a parser run. Initial variables allow to @SET stuff before opening the file.
Definition cp_parser_types.F:147
cp_subsys_methods
Initialize a small environment for a particular calculation.
Definition cp_subsys_methods.F:15
cp_subsys_methods::cp_subsys_create
subroutine, public cp_subsys_create(subsys, para_env, root_section, force_env_section, subsys_section, use_motion_section, qmmm, qmmm_env, exclusions, elkind)
Creates allocates and fills subsys from given input.
Definition cp_subsys_methods.F:96
cp_subsys_types
types that represent a subsys, i.e. a part of the system
Definition cp_subsys_types.F:16
cp_subsys_types::cp_subsys_set
subroutine, public cp_subsys_set(subsys, atomic_kinds, particles, local_particles, molecules, molecule_kinds, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, results, cell)
sets various propreties of the subsys
Definition cp_subsys_types.F:205
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
distribution_1d_types::distribution_1d_release
subroutine, public distribution_1d_release(distribution_1d)
releases the given distribution_1d
Definition distribution_1d_types.F:149
distribution_methods
Distribution methods for atoms, particles, or molecules.
Definition distribution_methods.F:15
distribution_methods::distribute_molecules_1d
subroutine, public distribute_molecules_1d(atomic_kind_set, particle_set, local_particles, molecule_kind_set, molecule_set, local_molecules, force_env_section, prev_molecule_kind_set, prev_local_molecules)
Distribute molecules and particles.
Definition distribution_methods.F:108
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_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_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1040
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
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::write_molecule_kind_set
subroutine, public write_molecule_kind_set(molecule_kind_set, subsys_section)
Write a moleculeatomic kind set data set to the output unit.
Definition molecule_kind_types.F:966
molecule_types
Define the data structure for the molecule information.
Definition molecule_types.F:16
nnp_acsf
Functionality for atom centered symmetry functions for neural network potentials.
Definition nnp_acsf.F:14
nnp_acsf::nnp_write_acsf
subroutine, public nnp_write_acsf(nnp, para_env, printtag)
Write symmetry function information.
Definition nnp_acsf.F:1197
nnp_acsf::nnp_init_acsf_groups
subroutine, public nnp_init_acsf_groups(nnp)
Initialize symmetry function groups.
Definition nnp_acsf.F:1055
nnp_acsf::nnp_sort_acsf
subroutine, public nnp_sort_acsf(nnp)
Sort symmetry functions according to different criteria.
Definition nnp_acsf.F:796
nnp_acsf::nnp_sort_ele
subroutine, public nnp_sort_ele(ele, nuc_ele)
Sort element array according to atomic number.
Definition nnp_acsf.F:756
nnp_environment_types
Data types for neural network potentials.
Definition nnp_environment_types.F:13
nnp_environment_types::nnp_actfnct_lin
integer, parameter, public nnp_actfnct_lin
Definition nnp_environment_types.F:67
nnp_environment_types::nnp_env_set
subroutine, public nnp_env_set(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)
Sets various attributes of the nnp environment.
Definition nnp_environment_types.F:506
nnp_environment_types::nnp_actfnct_cos
integer, parameter, public nnp_actfnct_cos
Definition nnp_environment_types.F:67
nnp_environment_types::nnp_actfnct_invsig
integer, parameter, public nnp_actfnct_invsig
Definition nnp_environment_types.F:67
nnp_environment_types::nnp_actfnct_sig
integer, parameter, public nnp_actfnct_sig
Definition nnp_environment_types.F:67
nnp_environment_types::nnp_actfnct_exp
integer, parameter, public nnp_actfnct_exp
Definition nnp_environment_types.F:67
nnp_environment_types::nnp_actfnct_softplus
integer, parameter, public nnp_actfnct_softplus
Definition nnp_environment_types.F:67
nnp_environment_types::nnp_actfnct_quad
integer, parameter, public nnp_actfnct_quad
Definition nnp_environment_types.F:67
nnp_environment_types::nnp_actfnct_gaus
integer, parameter, public nnp_actfnct_gaus
Definition nnp_environment_types.F:67
nnp_environment_types::nnp_actfnct_tanh
integer, parameter, public nnp_actfnct_tanh
Definition nnp_environment_types.F:67
nnp_environment
Methods dealing with Neural Network potentials.
Definition nnp_environment.F:13
nnp_environment::nnp_init_model
subroutine, public nnp_init_model(nnp_env, printtag)
Initialize the Neural Network Potential.
Definition nnp_environment.F:247
nnp_environment::nnp_init
subroutine, public nnp_init(nnp_env, root_section, para_env, force_env_section, subsys_section, use_motion_section)
Read and initialize all the information for neural network potentials.
Definition nnp_environment.F:92
nnp_model
Methods dealing with core routines for artificial neural networks.
Definition nnp_model.F:13
nnp_model::nnp_write_arc
subroutine, public nnp_write_arc(nnp, para_env, printtag)
Write neural network architecture information.
Definition nnp_model.F:47
particle_methods
Define methods related to particle_type.
Definition particle_methods.F:14
particle_methods::write_fist_particle_coordinates
subroutine, public write_fist_particle_coordinates(particle_set, subsys_section, charges)
Write the atomic coordinates to the output unit.
Definition particle_methods.F:484
particle_methods::write_structure_data
subroutine, public write_structure_data(particle_set, cell, input_section)
Write structure data requested by a separate structure data input section to the output unit....
Definition particle_methods.F:786
particle_methods::write_particle_distances
subroutine, public write_particle_distances(particle_set, cell, subsys_section)
Write the matrix of the particle distances to the output unit.
Definition particle_methods.F:606
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
periodic_table
Periodic Table related data definitions.
Definition periodic_table.F:28
periodic_table::get_ptable_info
subroutine, public get_ptable_info(symbol, number, amass, ielement, covalent_radius, metallic_radius, vdw_radius, found)
Pass information about the kind given the element symbol.
Definition periodic_table.F:85
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_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_parser_types::cp_parser_type
represent a parser
Definition cp_parser_types.F:77
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
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
molecule_kind_types::molecule_kind_type
Definition molecule_kind_types.F:161
molecule_types::molecule_type
Definition molecule_types.F:110
nnp_environment_types::nnp_type
Main data type collecting all relevant data for neural network potentials.
Definition nnp_environment_types.F:83
particle_types::particle_type
Definition particle_types.F:35