Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Data types for neural network potentials
10 : !> \author Christoph Schran (christoph.schran@rub.de)
11 : !> \date 2020-10-10
12 : ! **************************************************************************************************
13 : MODULE 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 = -1 ! # elements
89 : CHARACTER(len=2), ALLOCATABLE, DIMENSION(:) :: ele ! elements(n_ele)
90 : INTEGER, ALLOCATABLE, DIMENSION(:) :: nuc_ele ! elements(n_ele)
91 : LOGICAL :: scale_acsf = .FALSE.
92 : LOGICAL :: scale_sigma_acsf = .FALSE.
93 : LOGICAL :: center_acsf = .FALSE.
94 : LOGICAL :: normnodes = .FALSE.
95 : INTEGER :: n_radgrp = -1
96 : INTEGER :: n_anggrp = -1
97 : INTEGER :: cut_type = -1 ! cutofftype
98 : REAL(KIND=dp) :: eshortmin = -1.0_dp
99 : REAL(KIND=dp) :: eshortmax = -1.0_dp
100 : REAL(KIND=dp) :: scmax = -1.0_dp !scale
101 : REAL(KIND=dp) :: scmin = -1.0_dp !scale
102 : REAL(KIND=dp) :: max_cut = -1.0_dp !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 = -1
106 : INTEGER :: n_hlayer = -1
107 : INTEGER :: n_layer = -1
108 : INTEGER, ALLOCATABLE, DIMENSION(:) :: n_hnodes
109 : INTEGER, ALLOCATABLE, DIMENSION(:) :: actfnct
110 : INTEGER :: expol = -1 ! extrapolation coutner
111 : LOGICAL :: output_expol = .FALSE. ! output extrapolation
112 : ! structures for calculation
113 : INTEGER :: num_atoms = -1
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 = -1.0_dp
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 = .FALSE.
132 : LOGICAL :: bias_align = .FALSE.
133 : REAL(KIND=dp) :: bias_energy = -1.0_dp
134 : REAL(KIND=dp) :: bias_kb = -1.0_dp
135 : REAL(KIND=dp) :: bias_sigma0 = -1.0_dp
136 : REAL(KIND=dp) :: bias_sigma = -1.0_dp
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 = -1
152 : INTEGER, DIMENSION(:), ALLOCATABLE :: symf
153 : INTEGER, DIMENSION(:), ALLOCATABLE :: ele_ind
154 : CHARACTER(LEN=2), DIMENSION(:), ALLOCATABLE :: ele
155 : REAL(KIND=dp) :: cutoff = -1.0_dp
156 : END TYPE nnp_symfgrp_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 = -1
185 : TYPE(nnp_symfgrp_type), DIMENSION(:), ALLOCATABLE :: symfgrp
186 : END TYPE nnp_acsf_rad_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 = -1
220 : TYPE(nnp_symfgrp_type), DIMENSION(:), ALLOCATABLE :: symfgrp
221 : END TYPE nnp_acsf_ang_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 = -1
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 nnp_neighbor_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 => NULL() ! DIM(n_layer)
250 : INTEGER, ALLOCATABLE, DIMENSION(:) :: n_nodes
251 : END TYPE nnp_arc_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 nnp_arc_layer_type
265 :
266 : CONTAINS
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 15 : SUBROUTINE nnp_env_release(nnp_env)
276 : TYPE(nnp_type), INTENT(INOUT) :: nnp_env
277 :
278 : INTEGER :: i, j
279 :
280 15 : IF (ASSOCIATED(nnp_env%rad)) THEN
281 46 : DO i = 1, nnp_env%n_ele
282 94 : DO j = 1, nnp_env%rad(i)%n_symfgrp
283 0 : DEALLOCATE (nnp_env%rad(i)%symfgrp(j)%symf, &
284 0 : nnp_env%rad(i)%symfgrp(j)%ele, &
285 94 : nnp_env%rad(i)%symfgrp(j)%ele_ind)
286 : END DO
287 0 : DEALLOCATE (nnp_env%rad(i)%y, &
288 0 : nnp_env%rad(i)%funccut, &
289 0 : nnp_env%rad(i)%eta, &
290 0 : nnp_env%rad(i)%rs, &
291 0 : nnp_env%rad(i)%loc_min, &
292 0 : nnp_env%rad(i)%loc_max, &
293 0 : nnp_env%rad(i)%loc_av, &
294 0 : nnp_env%rad(i)%sigma, &
295 0 : nnp_env%rad(i)%ele, &
296 0 : nnp_env%rad(i)%nuc_ele, &
297 109 : nnp_env%rad(i)%symfgrp)
298 : END DO
299 15 : DEALLOCATE (nnp_env%rad)
300 : END IF
301 :
302 15 : IF (ASSOCIATED(nnp_env%ang)) THEN
303 46 : DO i = 1, nnp_env%n_ele
304 107 : DO j = 1, nnp_env%ang(i)%n_symfgrp
305 0 : DEALLOCATE (nnp_env%ang(i)%symfgrp(j)%symf, &
306 0 : nnp_env%ang(i)%symfgrp(j)%ele, &
307 107 : nnp_env%ang(i)%symfgrp(j)%ele_ind)
308 : END DO
309 0 : DEALLOCATE (nnp_env%ang(i)%y, &
310 0 : nnp_env%ang(i)%funccut, &
311 0 : nnp_env%ang(i)%eta, &
312 0 : nnp_env%ang(i)%zeta, &
313 0 : nnp_env%ang(i)%prefzeta, &
314 0 : nnp_env%ang(i)%lam, &
315 0 : nnp_env%ang(i)%loc_min, &
316 0 : nnp_env%ang(i)%loc_max, &
317 0 : nnp_env%ang(i)%loc_av, &
318 0 : nnp_env%ang(i)%sigma, &
319 0 : nnp_env%ang(i)%ele1, &
320 0 : nnp_env%ang(i)%ele2, &
321 0 : nnp_env%ang(i)%nuc_ele1, &
322 0 : nnp_env%ang(i)%nuc_ele2, &
323 122 : nnp_env%ang(i)%symfgrp)
324 : END DO
325 15 : DEALLOCATE (nnp_env%ang)
326 : END IF
327 :
328 15 : IF (ASSOCIATED(nnp_env%arc)) THEN
329 46 : DO i = 1, nnp_env%n_ele
330 46 : IF (ASSOCIATED(nnp_env%arc(i)%layer)) THEN
331 155 : DO j = 1, nnp_env%n_layer
332 124 : IF (ALLOCATED(nnp_env%arc(i)%layer(j)%node)) THEN
333 124 : DEALLOCATE (nnp_env%arc(i)%layer(j)%node)
334 : END IF
335 124 : IF (ALLOCATED(nnp_env%arc(i)%layer(j)%node_grad)) THEN
336 124 : DEALLOCATE (nnp_env%arc(i)%layer(j)%node_grad)
337 : END IF
338 124 : IF (ALLOCATED(nnp_env%arc(i)%layer(j)%weights)) THEN
339 93 : DEALLOCATE (nnp_env%arc(i)%layer(j)%weights)
340 : END IF
341 124 : IF (ALLOCATED(nnp_env%arc(i)%layer(j)%bweights)) THEN
342 93 : DEALLOCATE (nnp_env%arc(i)%layer(j)%bweights)
343 : END IF
344 155 : IF (ALLOCATED(nnp_env%arc(i)%layer(j)%tmp_der)) THEN
345 124 : DEALLOCATE (nnp_env%arc(i)%layer(j)%tmp_der)
346 : END IF
347 : END DO
348 0 : DEALLOCATE (nnp_env%arc(i)%layer, &
349 31 : nnp_env%arc(i)%n_nodes)
350 : END IF
351 : END DO
352 15 : DEALLOCATE (nnp_env%arc)
353 : END IF
354 :
355 15 : IF (ALLOCATED(nnp_env%ele)) DEALLOCATE (nnp_env%ele)
356 15 : IF (ALLOCATED(nnp_env%nuc_ele)) DEALLOCATE (nnp_env%nuc_ele)
357 15 : IF (ALLOCATED(nnp_env%n_hnodes)) DEALLOCATE (nnp_env%n_hnodes)
358 15 : IF (ALLOCATED(nnp_env%actfnct)) DEALLOCATE (nnp_env%actfnct)
359 15 : IF (ALLOCATED(nnp_env%nnp_forces)) DEALLOCATE (nnp_env%nnp_forces)
360 15 : IF (ALLOCATED(nnp_env%atomic_energy)) DEALLOCATE (nnp_env%atomic_energy)
361 15 : IF (ALLOCATED(nnp_env%committee_energy)) DEALLOCATE (nnp_env%committee_energy)
362 15 : IF (ALLOCATED(nnp_env%ele_ind)) DEALLOCATE (nnp_env%ele_ind)
363 15 : IF (ALLOCATED(nnp_env%nuc_atoms)) DEALLOCATE (nnp_env%nuc_atoms)
364 15 : IF (ALLOCATED(nnp_env%sort)) DEALLOCATE (nnp_env%sort)
365 15 : IF (ALLOCATED(nnp_env%sort_inv)) DEALLOCATE (nnp_env%sort_inv)
366 15 : IF (ALLOCATED(nnp_env%coord)) DEALLOCATE (nnp_env%coord)
367 15 : IF (ALLOCATED(nnp_env%myforce)) DEALLOCATE (nnp_env%myforce)
368 15 : IF (ALLOCATED(nnp_env%committee_forces)) DEALLOCATE (nnp_env%committee_forces)
369 15 : IF (ALLOCATED(nnp_env%committee_stress)) DEALLOCATE (nnp_env%committee_stress)
370 15 : IF (ALLOCATED(nnp_env%atoms)) DEALLOCATE (nnp_env%atoms)
371 15 : IF (ALLOCATED(nnp_env%nnp_forces)) DEALLOCATE (nnp_env%nnp_forces)
372 :
373 15 : IF (ASSOCIATED(nnp_env%subsys)) THEN
374 14 : CALL cp_subsys_release(nnp_env%subsys)
375 : END IF
376 15 : IF (ASSOCIATED(nnp_env%subsys)) THEN
377 0 : CALL cp_subsys_release(nnp_env%subsys)
378 : END IF
379 15 : IF (ASSOCIATED(nnp_env%cell)) THEN
380 1 : CALL cell_release(nnp_env%cell)
381 : END IF
382 15 : IF (ASSOCIATED(nnp_env%cell_ref)) THEN
383 14 : CALL cell_release(nnp_env%cell_ref)
384 : END IF
385 :
386 15 : 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 502454 : 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 502454 : NULLIFY (atomic_kinds, particles, molecules, molecule_kinds)
444 :
445 502454 : IF (PRESENT(nnp_potential_energy)) THEN
446 594 : nnp_potential_energy = nnp_env%nnp_potential_energy
447 : END IF
448 502454 : 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 502454 : IF (PRESENT(cell)) cell => nnp_env%cell
453 :
454 502454 : IF (PRESENT(subsys)) subsys => nnp_env%subsys
455 502454 : 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 61078 : cell=cell)
465 : END IF
466 502454 : IF (PRESENT(atomic_kind_set)) atomic_kind_set => atomic_kinds%els
467 502454 : IF (PRESENT(particle_set)) particle_set => particles%els
468 502454 : IF (PRESENT(molecule_kind_set)) molecule_kind_set => molecule_kinds%els
469 502454 : IF (PRESENT(molecule_set)) molecule_set => molecules%els
470 :
471 502454 : IF (PRESENT(nnp_input)) nnp_input => nnp_env%nnp_input
472 502454 : IF (PRESENT(force_env_input)) force_env_input => nnp_env%force_env_input
473 502454 : IF (PRESENT(cell_ref)) cell_ref => nnp_env%cell_ref
474 502454 : IF (PRESENT(use_ref_cell)) use_ref_cell = nnp_env%use_ref_cell
475 :
476 502454 : 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 30 : 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 30 : IF (PRESENT(nnp_potential_energy)) THEN
531 0 : nnp_env%nnp_potential_energy = nnp_potential_energy
532 : END IF
533 30 : IF (PRESENT(nnp_forces)) nnp_env%nnp_forces(:, :) = nnp_forces
534 :
535 30 : IF (PRESENT(subsys)) THEN
536 14 : IF (ASSOCIATED(nnp_env%subsys)) THEN
537 0 : IF (.NOT. ASSOCIATED(nnp_env%subsys, subsys)) THEN
538 0 : CALL cp_subsys_release(nnp_env%subsys)
539 : END IF
540 : END IF
541 14 : nnp_env%subsys => subsys
542 : END IF
543 30 : IF (PRESENT(cell)) THEN
544 1 : IF (ASSOCIATED(cell)) THEN
545 1 : CALL cell_retain(cell)
546 1 : CALL cell_release(nnp_env%cell)
547 1 : nnp_env%cell => cell
548 : END IF
549 1 : IF (ASSOCIATED(nnp_env%subsys)) THEN
550 0 : CALL cp_subsys_set(nnp_env%subsys, cell=cell)
551 : END IF
552 : END IF
553 30 : IF (PRESENT(atomic_kind_set)) THEN
554 0 : CALL atomic_kind_list_create(atomic_kinds, els_ptr=atomic_kind_set)
555 0 : CALL cp_subsys_set(nnp_env%subsys, atomic_kinds=atomic_kinds)
556 0 : CALL atomic_kind_list_release(atomic_kinds)
557 : END IF
558 30 : IF (PRESENT(particle_set)) THEN
559 0 : CALL particle_list_create(particles, els_ptr=particle_set)
560 0 : CALL cp_subsys_set(nnp_env%subsys, particles=particles)
561 0 : CALL particle_list_release(particles)
562 : END IF
563 30 : IF (PRESENT(molecule_kind_set)) THEN
564 0 : CALL molecule_kind_list_create(molecule_kinds, els_ptr=molecule_kind_set)
565 0 : CALL cp_subsys_set(nnp_env%subsys, molecule_kinds=molecule_kinds)
566 0 : CALL molecule_kind_list_release(molecule_kinds)
567 : END IF
568 30 : IF (PRESENT(molecule_set)) THEN
569 0 : CALL molecule_list_create(molecules, els_ptr=molecule_set)
570 0 : CALL cp_subsys_set(nnp_env%subsys, molecules=molecules)
571 0 : CALL molecule_list_release(molecules)
572 : END IF
573 30 : IF (PRESENT(local_particles)) THEN
574 14 : CALL cp_subsys_set(nnp_env%subsys, local_particles=local_particles)
575 : END IF
576 30 : IF (PRESENT(local_molecules)) THEN
577 14 : CALL cp_subsys_set(nnp_env%subsys, local_molecules=local_molecules)
578 : END IF
579 :
580 30 : IF (PRESENT(nnp_input)) nnp_env%nnp_input => nnp_input
581 30 : IF (PRESENT(force_env_input)) THEN
582 14 : nnp_env%force_env_input => force_env_input
583 : END IF
584 30 : IF (PRESENT(cell_ref)) THEN
585 14 : CALL cell_retain(cell_ref)
586 14 : CALL cell_release(nnp_env%cell_ref)
587 14 : nnp_env%cell_ref => cell_ref
588 : END IF
589 30 : IF (PRESENT(use_ref_cell)) nnp_env%use_ref_cell = use_ref_cell
590 30 : END SUBROUTINE nnp_env_set
591 :
592 0 : END MODULE nnp_environment_types
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