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nnp_environment_types.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Data types for neural network potentials
10!> \author Christoph Schran (christoph.schran@rub.de)
11!> \date 2020-10-10
12! **************************************************************************************************
13MODULE nnp_environment_types
14 USE atomic_kind_list_types, ONLY: atomic_kind_list_create,&
15 atomic_kind_list_release,&
16 atomic_kind_list_type
17 USE atomic_kind_types, ONLY: atomic_kind_type
18 USE cell_types, ONLY: cell_release,&
19 cell_retain,&
20 cell_type
21 USE cp_subsys_types, ONLY: cp_subsys_get,&
22 cp_subsys_release,&
23 cp_subsys_set,&
24 cp_subsys_type
25 USE distribution_1d_types, ONLY: distribution_1d_type
26 USE input_section_types, ONLY: section_vals_type
27 USE kinds, ONLY: default_string_length,&
28 dp
29 USE molecule_kind_list_types, ONLY: molecule_kind_list_create,&
30 molecule_kind_list_release,&
31 molecule_kind_list_type
32 USE molecule_kind_types, ONLY: molecule_kind_type
33 USE molecule_list_types, ONLY: molecule_list_create,&
34 molecule_list_release,&
35 molecule_list_type
36 USE molecule_types, ONLY: molecule_type
37 USE particle_list_types, ONLY: particle_list_create,&
38 particle_list_release,&
39 particle_list_type
40 USE particle_types, ONLY: particle_type
41 USE virial_types, ONLY: virial_type
42#include "./base/base_uses.f90"
43
44 IMPLICIT NONE
45
46 PRIVATE
47
48 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
49 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'nnp_environment_types'
50
51 !> derived data types
52 PUBLIC :: nnp_type
53 PUBLIC :: nnp_arc_type
54 PUBLIC :: nnp_neighbor_type
55 PUBLIC :: nnp_acsf_rad_type
56 PUBLIC :: nnp_acsf_ang_type
57
58 ! Public subroutines ***
59 PUBLIC :: nnp_env_release, &
60 nnp_env_set, &
61 nnp_env_get
62
63 INTEGER, PARAMETER, PUBLIC :: &
64 nnp_cut_cos = 1, &
65 nnp_cut_tanh = 2
66
67 INTEGER, PARAMETER, PUBLIC :: &
68 nnp_actfnct_tanh = 1, &
69 nnp_actfnct_gaus = 2, &
70 nnp_actfnct_lin = 3, &
71 nnp_actfnct_cos = 4, &
72 nnp_actfnct_sig = 5, &
73 nnp_actfnct_invsig = 6, &
74 nnp_actfnct_exp = 7, &
75 nnp_actfnct_softplus = 8, &
76 nnp_actfnct_quad = 9
77
78! **************************************************************************************************
79!> \brief Main data type collecting all relevant data for neural network potentials
80!> \author Christoph Schran (christoph.schran@rub.de)
81!> \date 2020-10-10
82! **************************************************************************************************
83 TYPE nnp_type
84 TYPE(nnp_acsf_rad_type), DIMENSION(:), POINTER :: rad => null() ! DIM(n_ele)
85 TYPE(nnp_acsf_ang_type), DIMENSION(:), POINTER :: ang => null() ! DIM(n_ele)
86 INTEGER, DIMENSION(:), ALLOCATABLE :: n_rad ! # radial symfnct for this element
87 INTEGER, DIMENSION(:), ALLOCATABLE :: n_ang ! # angular symfnct for this element
88 INTEGER :: n_ele ! # elements
89 CHARACTER(len=2), ALLOCATABLE, DIMENSION(:) :: ele ! elements(n_ele)
90 INTEGER, ALLOCATABLE, DIMENSION(:) :: nuc_ele ! elements(n_ele)
91 LOGICAL :: scale_acsf
92 LOGICAL :: scale_sigma_acsf
93 LOGICAL :: center_acsf
94 LOGICAL :: normnodes
95 INTEGER :: n_radgrp
96 INTEGER :: n_anggrp
97 INTEGER :: cut_type ! cutofftype
98 REAL(kind=dp) :: eshortmin
99 REAL(kind=dp) :: eshortmax
100 REAL(kind=dp) :: scmax !scale
101 REAL(kind=dp) :: scmin !scale
102 REAL(kind=dp) :: max_cut !largest cutoff
103 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: atom_energies !DIM(n_ele)
104 TYPE(nnp_arc_type), POINTER, DIMENSION(:) :: arc => null() ! DIM(n_ele)
105 INTEGER :: n_committee
106 INTEGER :: n_hlayer
107 INTEGER :: n_layer
108 INTEGER, ALLOCATABLE, DIMENSION(:) :: n_hnodes
109 INTEGER, ALLOCATABLE, DIMENSION(:) :: actfnct
110 INTEGER :: expol ! extrapolation coutner
111 LOGICAL :: output_expol ! output extrapolation
112 ! structures for calculation
113 INTEGER :: num_atoms
114 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: atomic_energy
115 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: committee_energy
116 INTEGER, ALLOCATABLE, DIMENSION(:) :: ele_ind, nuc_atoms, sort, sort_inv
117 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: coord
118 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: myforce
119 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: committee_forces, committee_stress
120 CHARACTER(len=default_string_length), &
121 ALLOCATABLE, DIMENSION(:) :: atoms
122 REAL(kind=dp), DIMENSION(:, :), ALLOCATABLE :: nnp_forces
123 REAL(kind=dp) :: nnp_potential_energy
124 TYPE(cp_subsys_type), POINTER :: subsys => null()
125 TYPE(section_vals_type), POINTER :: nnp_input => null()
126 TYPE(section_vals_type), POINTER :: force_env_input => null()
127 TYPE(cell_type), POINTER :: cell => null()
128 TYPE(cell_type), POINTER :: cell_ref => null()
129 LOGICAL :: use_ref_cell = .false.
130 ! bias
131 LOGICAL :: bias
132 LOGICAL :: bias_align
133 REAL(kind=dp) :: bias_energy
134 REAL(kind=dp) :: bias_kb
135 REAL(kind=dp) :: bias_sigma0
136 REAL(kind=dp) :: bias_sigma
137 REAL(kind=dp), DIMENSION(:, :), ALLOCATABLE :: bias_forces
138 REAL(kind=dp), DIMENSION(:), ALLOCATABLE :: bias_e_avrg
139 END TYPE nnp_type
140
141! **************************************************************************************************
142!> \brief Symmetry functions group type
143!> \param n_symf - # of associated sym fncts
144!> \param symf - indices of associated sym fncts DIM(nsymf)
145!> \param ele - elements indices rad:DIM(2), ang:DIM(3)
146!> \param cutoff - associated cutoff value
147!> \author Christoph Schran (christoph.schran@rub.de)
148!> \date 2020-10-10
149! **************************************************************************************************
150 TYPE nnp_symfgrp_type
151 INTEGER :: n_symf
152 INTEGER, DIMENSION(:), ALLOCATABLE :: symf
153 INTEGER, DIMENSION(:), ALLOCATABLE :: ele_ind
154 CHARACTER(LEN=2), DIMENSION(:), ALLOCATABLE :: ele
155 REAL(kind=dp) :: cutoff
156 END TYPE
157
158! **************************************************************************************************
159!> \brief Set of radial symmetry function type
160!> \param y - acsf value - DIM(n_rad)
161!> \param funccut - distance cutoff bohr - DIM(n_rad)
162!> \param eta - eta parameter of radial sym fncts bohr^-2 - DIM(n_rad)
163!> \param rs - r shift parameter of radial sym fncts bohr - DIM(n_rad)
164!> \param loc_min - minimum of the sym fnct DIM(n_rad)
165!> \param loc_max - maximum of the sym fnct DIM(n_rad)
166!> \param loc_av - average of the sym fnct DIM(n_rad)
167!> \param sigma - SD of the sym fnc DIM(n_rad)
168!> \param ele - element associated to the sym fnct DIM(n_rad)
169!> \param nuc_ele - associated atomic number DIM(n_rad)
170!> \author Christoph Schran (christoph.schran@rub.de)
171!> \date 2020-10-10
172! **************************************************************************************************
173 TYPE nnp_acsf_rad_type
174 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: y
175 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: funccut
176 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eta
177 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: rs
178 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: loc_min
179 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: loc_max
180 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: loc_av
181 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: sigma
182 CHARACTER(len=2), ALLOCATABLE, DIMENSION(:) :: ele
183 INTEGER, ALLOCATABLE, DIMENSION(:) :: nuc_ele
184 INTEGER :: n_symfgrp
185 TYPE(nnp_symfgrp_type), DIMENSION(:), ALLOCATABLE :: symfgrp
186 END TYPE
187
188! **************************************************************************************************
189!> \brief Set of angular symmetry function type
190!> \param y - acsf value - DIM(n_ang)
191!> \param funccut - distance cutoff bohr - DIM(n_ang)
192!> \param eta - eta param. of angular sym fncts bohr^-2 - DIM(n_ang)
193!> \param zeta - zeta param. of angular sym fncts DIM(n_ang)
194!> \param lam - lambda param. of angular sym fncts DIM(n_ang)
195!> \param loc_min - minimum of the sym fnct DIM(n_ang)
196!> \param loc_max - maximum of the sym fnct DIM(n_ang)
197!> \param loc_av - average of the sym fnct DIM(n_ang)
198!> \param sigma - SD of the sym fnc DIM(n_ang)
199!> \param ele1,ele2 - elements associated to the sym fnct DIM(n_ang)
200!> \param nuc_ele2, nuc_ele2 - associated atomic numbers DIM(n_ang)
201!> \author Christoph Schran (christoph.schran@rub.de)
202!> \date 2020-10-10
203! **************************************************************************************************
204 TYPE nnp_acsf_ang_type
205 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: y
206 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: funccut
207 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eta
208 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: zeta
209 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: prefzeta
210 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: lam
211 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: loc_min
212 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: loc_max
213 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: loc_av
214 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: sigma
215 CHARACTER(len=2), ALLOCATABLE, DIMENSION(:) :: ele1
216 CHARACTER(len=2), ALLOCATABLE, DIMENSION(:) :: ele2
217 INTEGER, ALLOCATABLE, DIMENSION(:) :: nuc_ele1
218 INTEGER, ALLOCATABLE, DIMENSION(:) :: nuc_ele2
219 INTEGER :: n_symfgrp
220 TYPE(nnp_symfgrp_type), DIMENSION(:), ALLOCATABLE :: symfgrp
221 END TYPE
222
223! **************************************************************************************************
224!> \brief Contains neighbors list of an atom
225!> \param dist - distance vectors + norm DIM(4,nat)
226!> \param n - number of neighbors
227!> \author Christoph Schran (christoph.schran@rub.de)
228!> \date 2020-10-10
229! **************************************************************************************************
230 TYPE nnp_neighbor_type
231 INTEGER, DIMENSION(3) :: pbc_copies
232 INTEGER, DIMENSION(:), ALLOCATABLE :: n_rad
233 INTEGER, DIMENSION(:), ALLOCATABLE :: n_ang1
234 INTEGER, DIMENSION(:), ALLOCATABLE :: n_ang2
235 INTEGER, DIMENSION(:, :), ALLOCATABLE :: ind_rad
236 INTEGER, DIMENSION(:, :), ALLOCATABLE :: ind_ang1
237 INTEGER, DIMENSION(:, :), ALLOCATABLE :: ind_ang2
238 REAL(kind=dp), DIMENSION(:, :, :), ALLOCATABLE :: dist_rad
239 REAL(kind=dp), DIMENSION(:, :, :), ALLOCATABLE :: dist_ang1
240 REAL(kind=dp), DIMENSION(:, :, :), ALLOCATABLE :: dist_ang2
241 END TYPE
242
243! **************************************************************************************************
244!> \brief Data type for artificial neural networks
245!> \author Christoph Schran (christoph.schran@rub.de)
246!> \date 2020-10-10
247! **************************************************************************************************
248 TYPE nnp_arc_type
249 TYPE(nnp_arc_layer_type), POINTER, DIMENSION(:) :: layer ! DIM(n_layer)
250 INTEGER, ALLOCATABLE, DIMENSION(:) :: n_nodes
251 END TYPE
252
253! **************************************************************************************************
254!> \brief Data type for individual layer
255!> \author Christoph Schran (christoph.schran@rub.de)
256!> \date 2020-10-10
257! **************************************************************************************************
258 TYPE nnp_arc_layer_type
259 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: weights ! node weights
260 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: bweights ! bias weights
261 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: node ! DIM(n_nodes)
262 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: node_grad ! DIM(n_nodes)
263 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: tmp_der ! DIM(n_sym,n_nodes)
264 END TYPE
265
266CONTAINS
267
268! **************************************************************************************************
269!> \brief Release data structure that holds all the information for neural
270!> network potentials
271!> \param nnp_env ...
272!> \date 2020-10-10
273!> \author Christoph Schran (christoph.schran@rub.de)
274! **************************************************************************************************
275 SUBROUTINE nnp_env_release(nnp_env)
276 TYPE(nnp_type), INTENT(INOUT) :: nnp_env
277
278 INTEGER :: i, j
279
280 IF (ASSOCIATED(nnp_env%rad)) THEN
281 DO i = 1, nnp_env%n_ele
282 DO j = 1, nnp_env%rad(i)%n_symfgrp
283 DEALLOCATE (nnp_env%rad(i)%symfgrp(j)%symf, &
284 nnp_env%rad(i)%symfgrp(j)%ele, &
285 nnp_env%rad(i)%symfgrp(j)%ele_ind)
286 END DO
287 DEALLOCATE (nnp_env%rad(i)%y, &
288 nnp_env%rad(i)%funccut, &
289 nnp_env%rad(i)%eta, &
290 nnp_env%rad(i)%rs, &
291 nnp_env%rad(i)%loc_min, &
292 nnp_env%rad(i)%loc_max, &
293 nnp_env%rad(i)%loc_av, &
294 nnp_env%rad(i)%sigma, &
295 nnp_env%rad(i)%ele, &
296 nnp_env%rad(i)%nuc_ele, &
297 nnp_env%rad(i)%symfgrp)
298 END DO
299 DEALLOCATE (nnp_env%rad)
300 END IF
301
302 IF (ASSOCIATED(nnp_env%ang)) THEN
303 DO i = 1, nnp_env%n_ele
304 DO j = 1, nnp_env%ang(i)%n_symfgrp
305 DEALLOCATE (nnp_env%ang(i)%symfgrp(j)%symf, &
306 nnp_env%ang(i)%symfgrp(j)%ele, &
307 nnp_env%ang(i)%symfgrp(j)%ele_ind)
308 END DO
309 DEALLOCATE (nnp_env%ang(i)%y, &
310 nnp_env%ang(i)%funccut, &
311 nnp_env%ang(i)%eta, &
312 nnp_env%ang(i)%zeta, &
313 nnp_env%ang(i)%prefzeta, &
314 nnp_env%ang(i)%lam, &
315 nnp_env%ang(i)%loc_min, &
316 nnp_env%ang(i)%loc_max, &
317 nnp_env%ang(i)%loc_av, &
318 nnp_env%ang(i)%sigma, &
319 nnp_env%ang(i)%ele1, &
320 nnp_env%ang(i)%ele2, &
321 nnp_env%ang(i)%nuc_ele1, &
322 nnp_env%ang(i)%nuc_ele2, &
323 nnp_env%ang(i)%symfgrp)
324 END DO
325 DEALLOCATE (nnp_env%ang)
326 END IF
327
328 IF (ASSOCIATED(nnp_env%arc)) THEN
329 DO i = 1, nnp_env%n_ele
330 IF (ASSOCIATED(nnp_env%arc(i)%layer)) THEN
331 DO j = 1, nnp_env%n_layer
332 IF (ALLOCATED(nnp_env%arc(i)%layer(j)%node)) THEN
333 DEALLOCATE (nnp_env%arc(i)%layer(j)%node)
334 END IF
335 IF (ALLOCATED(nnp_env%arc(i)%layer(j)%node_grad)) THEN
336 DEALLOCATE (nnp_env%arc(i)%layer(j)%node_grad)
337 END IF
338 IF (ALLOCATED(nnp_env%arc(i)%layer(j)%weights)) THEN
339 DEALLOCATE (nnp_env%arc(i)%layer(j)%weights)
340 END IF
341 IF (ALLOCATED(nnp_env%arc(i)%layer(j)%bweights)) THEN
342 DEALLOCATE (nnp_env%arc(i)%layer(j)%bweights)
343 END IF
344 IF (ALLOCATED(nnp_env%arc(i)%layer(j)%tmp_der)) THEN
345 DEALLOCATE (nnp_env%arc(i)%layer(j)%tmp_der)
346 END IF
347 END DO
348 DEALLOCATE (nnp_env%arc(i)%layer, &
349 nnp_env%arc(i)%n_nodes)
350 END IF
351 END DO
352 DEALLOCATE (nnp_env%arc)
353 END IF
354
355 IF (ALLOCATED(nnp_env%ele)) DEALLOCATE (nnp_env%ele)
356 IF (ALLOCATED(nnp_env%nuc_ele)) DEALLOCATE (nnp_env%nuc_ele)
357 IF (ALLOCATED(nnp_env%n_hnodes)) DEALLOCATE (nnp_env%n_hnodes)
358 IF (ALLOCATED(nnp_env%actfnct)) DEALLOCATE (nnp_env%actfnct)
359 IF (ALLOCATED(nnp_env%nnp_forces)) DEALLOCATE (nnp_env%nnp_forces)
360 IF (ALLOCATED(nnp_env%atomic_energy)) DEALLOCATE (nnp_env%atomic_energy)
361 IF (ALLOCATED(nnp_env%committee_energy)) DEALLOCATE (nnp_env%committee_energy)
362 IF (ALLOCATED(nnp_env%ele_ind)) DEALLOCATE (nnp_env%ele_ind)
363 IF (ALLOCATED(nnp_env%nuc_atoms)) DEALLOCATE (nnp_env%nuc_atoms)
364 IF (ALLOCATED(nnp_env%sort)) DEALLOCATE (nnp_env%sort)
365 IF (ALLOCATED(nnp_env%sort_inv)) DEALLOCATE (nnp_env%sort_inv)
366 IF (ALLOCATED(nnp_env%coord)) DEALLOCATE (nnp_env%coord)
367 IF (ALLOCATED(nnp_env%myforce)) DEALLOCATE (nnp_env%myforce)
368 IF (ALLOCATED(nnp_env%committee_forces)) DEALLOCATE (nnp_env%committee_forces)
369 IF (ALLOCATED(nnp_env%committee_stress)) DEALLOCATE (nnp_env%committee_stress)
370 IF (ALLOCATED(nnp_env%atoms)) DEALLOCATE (nnp_env%atoms)
371 IF (ALLOCATED(nnp_env%nnp_forces)) DEALLOCATE (nnp_env%nnp_forces)
372
373 IF (ASSOCIATED(nnp_env%subsys)) THEN
374 CALL cp_subsys_release(nnp_env%subsys)
375 END IF
376 IF (ASSOCIATED(nnp_env%subsys)) THEN
377 CALL cp_subsys_release(nnp_env%subsys)
378 END IF
379 IF (ASSOCIATED(nnp_env%cell)) THEN
380 CALL cell_release(nnp_env%cell)
381 END IF
382 IF (ASSOCIATED(nnp_env%cell_ref)) THEN
383 CALL cell_release(nnp_env%cell_ref)
384 END IF
385
386 END SUBROUTINE nnp_env_release
387
388! **************************************************************************************************
389!> \brief Returns various attributes of the nnp environment
390!> \param nnp_env ...
391!> \param nnp_forces ...
392!> \param subsys the particles, molecules,... of this environment
393!> \param atomic_kind_set The set of all atomic kinds involved
394!> \param particle_set The set of all particles
395!> \param local_particles All particles on this particular node
396!> \param molecule_kind_set The set of all different molecule kinds involved
397!> \param molecule_set The set of all molecules
398!> \param local_molecules All molecules on this particular node
399!> \param nnp_input ...
400!> \param force_env_input Pointer to the force_env input section
401!> \param cell The simulation cell
402!> \param cell_ref The reference simulation cell
403!> \param use_ref_cell Logical which indicates if reference
404!> simulation cell is used
405!> \param nnp_potential_energy ...
406!> \param virial Dummy virial pointer
407!> \date 2020-10-10
408!> \author Christoph Schran (christoph.schran@rub.de)
409!> \note
410!> For possible missing arguments see the attributes of
411!> nnp_type
412! **************************************************************************************************
413 SUBROUTINE nnp_env_get(nnp_env, nnp_forces, subsys, &
414 atomic_kind_set, particle_set, local_particles, &
415 molecule_kind_set, molecule_set, local_molecules, &
416 nnp_input, force_env_input, cell, cell_ref, &
417 use_ref_cell, nnp_potential_energy, virial)
418
419 TYPE(nnp_type), INTENT(IN) :: nnp_env
420 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: nnp_forces
421 TYPE(cp_subsys_type), OPTIONAL, POINTER :: subsys
422 TYPE(atomic_kind_type), DIMENSION(:), OPTIONAL, &
423 POINTER :: atomic_kind_set
424 TYPE(particle_type), DIMENSION(:), OPTIONAL, &
425 POINTER :: particle_set
426 TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_particles
427 TYPE(molecule_kind_type), DIMENSION(:), OPTIONAL, &
428 POINTER :: molecule_kind_set
429 TYPE(molecule_type), DIMENSION(:), OPTIONAL, &
430 POINTER :: molecule_set
431 TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_molecules
432 TYPE(section_vals_type), OPTIONAL, POINTER :: nnp_input, force_env_input
433 TYPE(cell_type), OPTIONAL, POINTER :: cell, cell_ref
434 LOGICAL, INTENT(OUT), OPTIONAL :: use_ref_cell
435 REAL(kind=dp), INTENT(OUT), OPTIONAL :: nnp_potential_energy
436 TYPE(virial_type), OPTIONAL, POINTER :: virial
437
438 TYPE(atomic_kind_list_type), POINTER :: atomic_kinds
439 TYPE(molecule_kind_list_type), POINTER :: molecule_kinds
440 TYPE(molecule_list_type), POINTER :: molecules
441 TYPE(particle_list_type), POINTER :: particles
442
443 NULLIFY (atomic_kinds, particles, molecules, molecule_kinds)
444
445 IF (PRESENT(nnp_potential_energy)) THEN
446 nnp_potential_energy = nnp_env%nnp_potential_energy
447 END IF
448 IF (PRESENT(nnp_forces)) nnp_forces = nnp_env%nnp_forces
449
450 ! note cell will be overwritten if subsys is associated
451 ! helium_env uses nnp without subsys
452 IF (PRESENT(cell)) cell => nnp_env%cell
453
454 IF (PRESENT(subsys)) subsys => nnp_env%subsys
455 IF (ASSOCIATED(nnp_env%subsys)) THEN
456 CALL cp_subsys_get(nnp_env%subsys, &
457 atomic_kinds=atomic_kinds, &
458 particles=particles, &
459 molecule_kinds=molecule_kinds, &
460 molecules=molecules, &
461 local_molecules=local_molecules, &
462 local_particles=local_particles, &
463 virial=virial, &
464 cell=cell)
465 END IF
466 IF (PRESENT(atomic_kind_set)) atomic_kind_set => atomic_kinds%els
467 IF (PRESENT(particle_set)) particle_set => particles%els
468 IF (PRESENT(molecule_kind_set)) molecule_kind_set => molecule_kinds%els
469 IF (PRESENT(molecule_set)) molecule_set => molecules%els
470
471 IF (PRESENT(nnp_input)) nnp_input => nnp_env%nnp_input
472 IF (PRESENT(force_env_input)) force_env_input => nnp_env%force_env_input
473 IF (PRESENT(cell_ref)) cell_ref => nnp_env%cell_ref
474 IF (PRESENT(use_ref_cell)) use_ref_cell = nnp_env%use_ref_cell
475
476 END SUBROUTINE nnp_env_get
477
478! **************************************************************************************************
479!> \brief Sets various attributes of the nnp environment
480!> \param nnp_env ...
481!> \param nnp_forces ...
482!> \param subsys the particles, molecules,... of this environment
483!> \param atomic_kind_set The set of all atomic kinds involved
484!> \param particle_set The set of all particles
485!> \param local_particles All particles on this particular node
486!> \param molecule_kind_set The set of all different molecule kinds involved
487!> \param molecule_set The set of all molecules
488!> \param local_molecules All molecules on this particular node
489!> \param nnp_input ...
490!> \param force_env_input Pointer to the force_env input section
491!> \param cell ...
492!> \param cell_ref The reference simulation cell
493!> \param use_ref_cell Logical which indicates if reference
494!> simulation cell is used
495!> \param nnp_potential_energy ...
496!> \date 2020-10-10
497!> \author Christoph Schran (christoph.schran@rub.de)
498!> \note
499!> For possible missing arguments see the attributes of nnp_type
500! **************************************************************************************************
501 SUBROUTINE nnp_env_set(nnp_env, nnp_forces, subsys, &
502 atomic_kind_set, particle_set, local_particles, &
503 molecule_kind_set, molecule_set, local_molecules, &
504 nnp_input, force_env_input, cell, cell_ref, &
505 use_ref_cell, nnp_potential_energy)
506
507 TYPE(nnp_type), INTENT(INOUT) :: nnp_env
508 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: nnp_forces
509 TYPE(cp_subsys_type), OPTIONAL, POINTER :: subsys
510 TYPE(atomic_kind_type), DIMENSION(:), OPTIONAL, &
511 POINTER :: atomic_kind_set
512 TYPE(particle_type), DIMENSION(:), OPTIONAL, &
513 POINTER :: particle_set
514 TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_particles
515 TYPE(molecule_kind_type), DIMENSION(:), OPTIONAL, &
516 POINTER :: molecule_kind_set
517 TYPE(molecule_type), DIMENSION(:), OPTIONAL, &
518 POINTER :: molecule_set
519 TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_molecules
520 TYPE(section_vals_type), OPTIONAL, POINTER :: nnp_input, force_env_input
521 TYPE(cell_type), OPTIONAL, POINTER :: cell, cell_ref
522 LOGICAL, INTENT(IN), OPTIONAL :: use_ref_cell
523 REAL(kind=dp), INTENT(IN), OPTIONAL :: nnp_potential_energy
524
525 TYPE(atomic_kind_list_type), POINTER :: atomic_kinds
526 TYPE(molecule_kind_list_type), POINTER :: molecule_kinds
527 TYPE(molecule_list_type), POINTER :: molecules
528 TYPE(particle_list_type), POINTER :: particles
529
530 IF (PRESENT(nnp_potential_energy)) THEN
531 nnp_env%nnp_potential_energy = nnp_potential_energy
532 END IF
533 IF (PRESENT(nnp_forces)) nnp_env%nnp_forces(:, :) = nnp_forces
534
535 IF (PRESENT(subsys)) THEN
536 IF (ASSOCIATED(nnp_env%subsys)) THEN
537 IF (.NOT. ASSOCIATED(nnp_env%subsys, subsys)) THEN
538 CALL cp_subsys_release(nnp_env%subsys)
539 END IF
540 END IF
541 nnp_env%subsys => subsys
542 END IF
543 IF (PRESENT(cell)) THEN
544 IF (ASSOCIATED(cell)) THEN
545 CALL cell_retain(cell)
546 CALL cell_release(nnp_env%cell)
547 nnp_env%cell => cell
548 END IF
549 IF (ASSOCIATED(nnp_env%subsys)) THEN
550 CALL cp_subsys_set(nnp_env%subsys, cell=cell)
551 END IF
552 END IF
553 IF (PRESENT(atomic_kind_set)) THEN
554 CALL atomic_kind_list_create(atomic_kinds, els_ptr=atomic_kind_set)
555 CALL cp_subsys_set(nnp_env%subsys, atomic_kinds=atomic_kinds)
556 CALL atomic_kind_list_release(atomic_kinds)
557 END IF
558 IF (PRESENT(particle_set)) THEN
559 CALL particle_list_create(particles, els_ptr=particle_set)
560 CALL cp_subsys_set(nnp_env%subsys, particles=particles)
561 CALL particle_list_release(particles)
562 END IF
563 IF (PRESENT(molecule_kind_set)) THEN
564 CALL molecule_kind_list_create(molecule_kinds, els_ptr=molecule_kind_set)
565 CALL cp_subsys_set(nnp_env%subsys, molecule_kinds=molecule_kinds)
566 CALL molecule_kind_list_release(molecule_kinds)
567 END IF
568 IF (PRESENT(molecule_set)) THEN
569 CALL molecule_list_create(molecules, els_ptr=molecule_set)
570 CALL cp_subsys_set(nnp_env%subsys, molecules=molecules)
571 CALL molecule_list_release(molecules)
572 END IF
573 IF (PRESENT(local_particles)) THEN
574 CALL cp_subsys_set(nnp_env%subsys, local_particles=local_particles)
575 END IF
576 IF (PRESENT(local_molecules)) THEN
577 CALL cp_subsys_set(nnp_env%subsys, local_molecules=local_molecules)
578 END IF
579
580 IF (PRESENT(nnp_input)) nnp_env%nnp_input => nnp_input
581 IF (PRESENT(force_env_input)) THEN
582 nnp_env%force_env_input => force_env_input
583 END IF
584 IF (PRESENT(cell_ref)) THEN
585 CALL cell_retain(cell_ref)
586 CALL cell_release(nnp_env%cell_ref)
587 nnp_env%cell_ref => cell_ref
588 END IF
589 IF (PRESENT(use_ref_cell)) nnp_env%use_ref_cell = use_ref_cell
590 END SUBROUTINE nnp_env_set
591
592END MODULE nnp_environment_types
atomic_kind_list_types
represent a simple array based list of the given type
Definition atomic_kind_list_types.F:15
atomic_kind_list_types::atomic_kind_list_release
subroutine, public atomic_kind_list_release(list)
releases a list (see doc/ReferenceCounting.html)
Definition atomic_kind_list_types.F:128
atomic_kind_list_types::atomic_kind_list_create
subroutine, public atomic_kind_list_create(list, els_ptr, owns_els, n_els)
creates a list
Definition atomic_kind_list_types.F:79
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
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::cell_retain
subroutine, public cell_retain(cell)
retains the given cell (see doc/ReferenceCounting.html)
Definition cell_types.F:542
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_release
subroutine, public cp_subsys_release(subsys)
releases a subsys (see doc/ReferenceCounting.html)
Definition cp_subsys_types.F:150
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
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
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
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
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
molecule_kind_list_types
represent a simple array based list of the given type
Definition molecule_kind_list_types.F:15
molecule_kind_list_types::molecule_kind_list_create
subroutine, public molecule_kind_list_create(list, els_ptr, owns_els, n_els)
creates a list
Definition molecule_kind_list_types.F:79
molecule_kind_list_types::molecule_kind_list_release
subroutine, public molecule_kind_list_release(list)
releases a list (see doc/ReferenceCounting.html)
Definition molecule_kind_list_types.F:128
molecule_kind_types
Define the molecule kind structure types and the corresponding functionality.
Definition molecule_kind_types.F:16
molecule_list_types
represent a simple array based list of the given type
Definition molecule_list_types.F:15
molecule_list_types::molecule_list_create
subroutine, public molecule_list_create(list, els_ptr, owns_els, n_els)
creates a list
Definition molecule_list_types.F:80
molecule_list_types::molecule_list_release
subroutine, public molecule_list_release(list)
releases a list (see doc/ReferenceCounting.html)
Definition molecule_list_types.F:129
molecule_types
Define the data structure for the molecule information.
Definition molecule_types.F:16
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_cut_tanh
integer, parameter, public nnp_cut_tanh
Definition nnp_environment_types.F:63
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_cut_cos
integer, parameter, public nnp_cut_cos
derived data types
Definition nnp_environment_types.F:63
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_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
nnp_environment_types::nnp_actfnct_tanh
integer, parameter, public nnp_actfnct_tanh
Definition nnp_environment_types.F:67
particle_list_types
represent a simple array based list of the given type
Definition particle_list_types.F:15
particle_list_types::particle_list_create
subroutine, public particle_list_create(list, els_ptr, owns_els, n_els)
creates a list
Definition particle_list_types.F:80
particle_list_types::particle_list_release
subroutine, public particle_list_release(list)
releases a list (see doc/ReferenceCounting.html)
Definition particle_list_types.F:129
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
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
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_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
molecule_kind_list_types::molecule_kind_list_type
represent a list of objects
Definition molecule_kind_list_types.F:45
molecule_kind_types::molecule_kind_type
Definition molecule_kind_types.F:161
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
nnp_environment_types::nnp_acsf_ang_type
Set of angular symmetry function type.
Definition nnp_environment_types.F:204
nnp_environment_types::nnp_acsf_rad_type
Set of radial symmetry function type.
Definition nnp_environment_types.F:173
nnp_environment_types::nnp_arc_type
Data type for artificial neural networks.
Definition nnp_environment_types.F:248
nnp_environment_types::nnp_neighbor_type
Contains neighbors list of an atom.
Definition nnp_environment_types.F:230
nnp_environment_types::nnp_type
Main data type collecting all relevant data for neural network potentials.
Definition nnp_environment_types.F:83
particle_list_types::particle_list_type
represent a list of objects
Definition particle_list_types.F:46
particle_types::particle_type
Definition particle_types.F:35
virial_types::virial_type
Definition virial_types.F:26