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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 2000-2026 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!> \author Dhruv Sharma (ds2173@cam.ac.uk)
12!> \date 2020-10-10
13! **************************************************************************************************
14MODULE nnp_environment_types
15 USE atomic_kind_list_types, ONLY: atomic_kind_list_create,&
16 atomic_kind_list_release,&
17 atomic_kind_list_type
18 USE atomic_kind_types, ONLY: atomic_kind_type
19 USE cell_types, ONLY: cell_release,&
20 cell_retain,&
21 cell_type
22 USE cp_subsys_types, ONLY: cp_subsys_get,&
23 cp_subsys_release,&
24 cp_subsys_set,&
25 cp_subsys_type
26 USE distribution_1d_types, ONLY: distribution_1d_type
27 USE input_section_types, ONLY: section_vals_type
28 USE kinds, ONLY: default_string_length,&
29 dp
30 USE molecule_kind_list_types, ONLY: molecule_kind_list_create,&
31 molecule_kind_list_release,&
32 molecule_kind_list_type
33 USE molecule_kind_types, ONLY: molecule_kind_type
34 USE molecule_list_types, ONLY: molecule_list_create,&
35 molecule_list_release,&
36 molecule_list_type
37 USE molecule_types, ONLY: molecule_type
38 USE particle_list_types, ONLY: particle_list_create,&
39 particle_list_release,&
40 particle_list_type
41 USE particle_types, ONLY: particle_type
42 USE virial_types, ONLY: virial_type
43#include "./base/base_uses.f90"
44
45 IMPLICIT NONE
46
47 PRIVATE
48
49 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .false.
50 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'nnp_environment_types'
51
52 !> derived data types
53 PUBLIC :: nnp_type
54 PUBLIC :: nnp_arc_type
55 PUBLIC :: nnp_neighbor_type
56 PUBLIC :: nnp_neigh_grp_type
57 PUBLIC :: nnp_symfgrp_type
58 PUBLIC :: nnp_acsf_rad_type
59 PUBLIC :: nnp_acsf_ang_type
60 PUBLIC :: nnp_cell_list_cache_type
61 PUBLIC :: nnp_neighbor_pair_map_type
62 PUBLIC :: nnp_dgdr_grp_type
63 PUBLIC :: nnp_neighbor_workspace_type
64 PUBLIC :: nnp_neighbor_interface_state_type
65
66 ! Public subroutines ***
67 PUBLIC :: nnp_env_release, &
68 nnp_env_set, &
69 nnp_env_get, &
70 nnp_cell_list_cache_release, &
71 nnp_neighbor_interface_state_release
72
73 INTEGER, PARAMETER, PUBLIC :: &
74 nnp_cut_cos = 1, &
75 nnp_cut_tanh = 2
76
77 INTEGER, PARAMETER, PUBLIC :: &
78 nnp_actfnct_tanh = 1, &
79 nnp_actfnct_gaus = 2, &
80 nnp_actfnct_lin = 3, &
81 nnp_actfnct_cos = 4, &
82 nnp_actfnct_sig = 5, &
83 nnp_actfnct_invsig = 6, &
84 nnp_actfnct_exp = 7, &
85 nnp_actfnct_softplus = 8, &
86 nnp_actfnct_quad = 9
87
88! **************************************************************************************************
89!> \brief Main data type collecting all relevant data for neural network potentials
90!> \author Christoph Schran (christoph.schran@rub.de)
91!> \date 2020-10-10
92! **************************************************************************************************
93 TYPE nnp_type
94 TYPE(nnp_acsf_rad_type), DIMENSION(:), POINTER :: rad => null() ! DIM(n_ele)
95 TYPE(nnp_acsf_ang_type), DIMENSION(:), POINTER :: ang => null() ! DIM(n_ele)
96 INTEGER, DIMENSION(:), ALLOCATABLE :: n_rad ! # radial symfnct for this element
97 INTEGER, DIMENSION(:), ALLOCATABLE :: n_ang ! # angular symfnct for this element
98 INTEGER :: n_ele = -1 ! # elements
99 CHARACTER(len=2), ALLOCATABLE, DIMENSION(:) :: ele ! elements(n_ele)
100 INTEGER, ALLOCATABLE, DIMENSION(:) :: nuc_ele ! elements(n_ele)
101 LOGICAL :: scale_acsf = .false.
102 LOGICAL :: scale_sigma_acsf = .false.
103 LOGICAL :: center_acsf = .false.
104 LOGICAL :: normnodes = .false.
105 INTEGER :: n_radgrp = -1
106 INTEGER :: n_anggrp = -1
107 INTEGER :: cut_type = -1 ! cutofftype
108 REAL(kind=dp) :: eshortmin = -1.0_dp
109 REAL(kind=dp) :: eshortmax = -1.0_dp
110 REAL(kind=dp) :: scmax = -1.0_dp !scale
111 REAL(kind=dp) :: scmin = -1.0_dp !scale
112 REAL(kind=dp) :: max_cut = -1.0_dp !largest cutoff
113 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: atom_energies !DIM(n_ele)
114 TYPE(nnp_arc_type), POINTER, DIMENSION(:) :: arc => null() ! DIM(n_ele)
115 INTEGER :: n_committee = -1
116 INTEGER :: n_hlayer = -1
117 INTEGER :: n_layer = -1
118 INTEGER :: rad_spline_n = 8192 ! knots/radial group (RAD_SPLINE_N)
119 REAL(kind=dp) :: verlet_skin = -1.0_dp ! cell-list skin, bohr (VERLET_SKIN; <0 = auto)
120 INTEGER, ALLOCATABLE, DIMENSION(:) :: n_hnodes
121 INTEGER, ALLOCATABLE, DIMENSION(:) :: actfnct
122 INTEGER :: expol = -1 ! extrapolation counter
123 LOGICAL :: output_expol = .false. ! output extrapolation
124 ! structures for calculation
125 INTEGER :: num_atoms = -1
126 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: atomic_energy
127 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: committee_energy
128 INTEGER, ALLOCATABLE, DIMENSION(:) :: ele_ind, nuc_atoms, sort, sort_inv
129 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: coord
130 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: myforce
131 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: committee_forces, committee_stress
132 CHARACTER(len=default_string_length), &
133 ALLOCATABLE, DIMENSION(:) :: atoms
134 REAL(kind=dp), DIMENSION(:, :), ALLOCATABLE :: nnp_forces
135 REAL(kind=dp) :: nnp_potential_energy = -1.0_dp
136 TYPE(cp_subsys_type), POINTER :: subsys => null()
137 TYPE(section_vals_type), POINTER :: nnp_input => null()
138 TYPE(section_vals_type), POINTER :: force_env_input => null()
139 TYPE(cell_type), POINTER :: cell => null()
140 TYPE(cell_type), POINTER :: cell_ref => null()
141 LOGICAL :: use_ref_cell = .false.
142 ! bias
143 LOGICAL :: bias = .false.
144 LOGICAL :: bias_align = .false.
145 REAL(kind=dp) :: bias_energy = -1.0_dp
146 REAL(kind=dp) :: bias_kb = -1.0_dp
147 REAL(kind=dp) :: bias_sigma0 = -1.0_dp
148 REAL(kind=dp) :: bias_sigma = -1.0_dp
149 REAL(kind=dp), DIMENSION(:, :), ALLOCATABLE :: bias_forces
150 REAL(kind=dp), DIMENSION(:), ALLOCATABLE :: bias_e_avrg
151 ! Per-nnp persistent neighbour-finder state, owned by nnp_type so committee
152 ! and MIX force_evals carry independent caches whose lifetime tracks
153 ! nnp_env_release. Allocated by nnp_prepare_neighbor_cache, freed in
154 ! nnp_env_release; operated on by nnp_cell_list and nnp_neighbor_interface.
155 TYPE(nnp_cell_list_cache_type), ALLOCATABLE :: cell_list_cache
156 TYPE(nnp_neighbor_interface_state_type), ALLOCATABLE :: neighbor_interface_state
157 END TYPE nnp_type
158
159! **************************************************************************************************
160!> \brief Symmetry functions group type
161!> \param n_symf - # of associated sym fncts
162!> \param symf - indices of associated sym fncts DIM(nsymf)
163!> \param ele - elements indices rad:DIM(2), ang:DIM(3)
164!> \param cutoff - associated cutoff value
165!> \author Christoph Schran (christoph.schran@rub.de)
166!> \date 2020-10-10
167! **************************************************************************************************
168 TYPE nnp_symfgrp_type
169 INTEGER :: n_symf = -1
170 INTEGER, DIMENSION(:), ALLOCATABLE :: symf
171 INTEGER, DIMENSION(:), ALLOCATABLE :: ele_ind
172 CHARACTER(LEN=2), DIMENSION(:), ALLOCATABLE :: ele
173 REAL(kind=dp) :: cutoff = -1.0_dp
174 ! Packed per-member parameters: contiguous arrays sized n_symf so the inner
175 ! SF loop streams memory instead of indexing ang(ind)%{eta,zeta,lam,prefzeta}
176 ! through symf(sf). pack_izeta/pack_use_int_zeta skip NINT in the inner loop.
177 REAL(kind=dp), DIMENSION(:), ALLOCATABLE :: pack_eta
178 REAL(kind=dp), DIMENSION(:), ALLOCATABLE :: pack_zeta
179 REAL(kind=dp), DIMENSION(:), ALLOCATABLE :: pack_lam
180 REAL(kind=dp), DIMENSION(:), ALLOCATABLE :: pack_prefzeta
181 INTEGER, DIMENSION(:), ALLOCATABLE :: pack_izeta
182 LOGICAL, DIMENSION(:), ALLOCATABLE :: pack_use_int_zeta
183 ! Group-shared Hermite cubic spline tables (radial groups only). All SFs in
184 ! a group share grp%cutoff, hence one uniform grid (spline_n nodes, spacing
185 ! spline_dx). y(r) and y'(r) are packed sf-first so nnp_calc_rad streams them
186 ! after computing the interpolation parameters once per call.
187 LOGICAL :: spline_built = .false.
188 INTEGER :: spline_n = 0
189 REAL(kind=dp) :: spline_dx = 1.0_dp
190 REAL(kind=dp) :: spline_dx_inv = 1.0_dp
191 REAL(kind=dp) :: spline_x_max = 0.0_dp
192 REAL(kind=dp), DIMENSION(:, :), ALLOCATABLE :: spline_y ! (n_symf, n_grid)
193 REAL(kind=dp), DIMENSION(:, :), ALLOCATABLE :: spline_dy ! (n_symf, n_grid)
194 END TYPE nnp_symfgrp_type
195
196! **************************************************************************************************
197!> \brief Set of radial symmetry function type
198!> \param y - acsf value - DIM(n_rad)
199!> \param funccut - distance cutoff bohr - DIM(n_rad)
200!> \param eta - eta parameter of radial sym fncts bohr^-2 - DIM(n_rad)
201!> \param rs - r shift parameter of radial sym fncts bohr - DIM(n_rad)
202!> \param loc_min - minimum of the sym fnct DIM(n_rad)
203!> \param loc_max - maximum of the sym fnct DIM(n_rad)
204!> \param loc_av - average of the sym fnct DIM(n_rad)
205!> \param sigma - SD of the sym fnc DIM(n_rad)
206!> \param ele - element associated to the sym fnct DIM(n_rad)
207!> \param nuc_ele - associated atomic number DIM(n_rad)
208!> \author Christoph Schran (christoph.schran@rub.de)
209!> \date 2020-10-10
210! **************************************************************************************************
211 TYPE nnp_acsf_rad_type
212 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: y
213 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: funccut
214 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eta
215 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: rs
216 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: loc_min
217 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: loc_max
218 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: loc_av
219 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: sigma
220 CHARACTER(len=2), ALLOCATABLE, DIMENSION(:) :: ele
221 INTEGER, ALLOCATABLE, DIMENSION(:) :: nuc_ele
222 INTEGER :: n_symfgrp = -1
223 TYPE(nnp_symfgrp_type), DIMENSION(:), ALLOCATABLE :: symfgrp
224 END TYPE nnp_acsf_rad_type
225
226! **************************************************************************************************
227!> \brief Set of angular symmetry function type
228!> \param y - acsf value - DIM(n_ang)
229!> \param funccut - distance cutoff bohr - DIM(n_ang)
230!> \param eta - eta param. of angular sym fncts bohr^-2 - DIM(n_ang)
231!> \param zeta - zeta param. of angular sym fncts DIM(n_ang)
232!> \param lam - lambda param. of angular sym fncts DIM(n_ang)
233!> \param loc_min - minimum of the sym fnct DIM(n_ang)
234!> \param loc_max - maximum of the sym fnct DIM(n_ang)
235!> \param loc_av - average of the sym fnct DIM(n_ang)
236!> \param sigma - SD of the sym fnc DIM(n_ang)
237!> \param ele1,ele2 - elements associated to the sym fnct DIM(n_ang)
238!> \param nuc_ele2, nuc_ele2 - associated atomic numbers DIM(n_ang)
239!> \author Christoph Schran (christoph.schran@rub.de)
240!> \date 2020-10-10
241! **************************************************************************************************
242 TYPE nnp_acsf_ang_type
243 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: y
244 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: funccut
245 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eta
246 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: zeta
247 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: prefzeta
248 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: lam
249 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: loc_min
250 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: loc_max
251 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: loc_av
252 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: sigma
253 CHARACTER(len=2), ALLOCATABLE, DIMENSION(:) :: ele1
254 CHARACTER(len=2), ALLOCATABLE, DIMENSION(:) :: ele2
255 INTEGER, ALLOCATABLE, DIMENSION(:) :: nuc_ele1
256 INTEGER, ALLOCATABLE, DIMENSION(:) :: nuc_ele2
257 INTEGER :: n_symfgrp = -1
258 TYPE(nnp_symfgrp_type), DIMENSION(:), ALLOCATABLE :: symfgrp
259 END TYPE nnp_acsf_ang_type
260
261! **************************************************************************************************
262!> \brief Per-SF-group dense neighbour container. cap is the allocated slab size;
263!> the live count is nnp_neighbor_type%n_rad/n_ang1/n_ang2 for the matching
264!> group. ind(j) is the j-th neighbour's atom index; dist(1:3, j) is its
265!> displacement and dist(4, j) its norm. Sized lazily by nnp_neigh_grp_grow.
266! **************************************************************************************************
267 TYPE nnp_neigh_grp_type
268 INTEGER :: cap = 0
269 INTEGER, ALLOCATABLE, DIMENSION(:) :: ind ! (cap)
270 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: dist ! (4, cap)
271 END TYPE nnp_neigh_grp_type
272
273! **************************************************************************************************
274!> \brief Contains neighbors list of an atom (per-group dense layout).
275!> \param n_rad/n_ang1/n_ang2 - live neighbor counts per symfgrp
276!> \param rad/ang1/ang2 - per-group dense (ind, dist) containers
277!> \author Christoph Schran (christoph.schran@rub.de)
278!> \date 2020-10-10
279! **************************************************************************************************
280 TYPE nnp_neighbor_type
281 INTEGER, DIMENSION(3) :: pbc_copies = -1
282 INTEGER, DIMENSION(:), ALLOCATABLE :: n_rad
283 INTEGER, DIMENSION(:), ALLOCATABLE :: n_ang1
284 INTEGER, DIMENSION(:), ALLOCATABLE :: n_ang2
285 TYPE(nnp_neigh_grp_type), ALLOCATABLE, DIMENSION(:) :: rad
286 TYPE(nnp_neigh_grp_type), ALLOCATABLE, DIMENSION(:) :: ang1
287 TYPE(nnp_neigh_grp_type), ALLOCATABLE, DIMENSION(:) :: ang2
288 END TYPE nnp_neighbor_type
289
290! **************************************************************************************************
291!> \brief Linked-cell + Verlet-skin cache for the NNP descriptor neighbour walk.
292!> Persisted across MD steps so the image pool, bin geometry, and
293!> reference positions survive between force evaluations and the
294!> head/next chain can be reused as long as no atom has drifted more
295!> than skin/2. Operated on by nnp_cell_list.F.
296!> \author Dhruv Sharma (ds2173@cam.ac.uk)
297! **************************************************************************************************
298 TYPE nnp_cell_list_cache_type
299 LOGICAL :: initialized = .false.
300 INTEGER :: num_atoms = -1
301 INTEGER :: n_images = 0
302 INTEGER :: n_cells = 1
303 INTEGER, DIMENSION(3) :: exact_pbc_copies = 0
304 INTEGER, DIMENSION(3) :: list_pbc_copies = 0
305 INTEGER, DIMENSION(3) :: image_copies = 0
306 INTEGER, DIMENSION(3) :: nbin = 1
307 INTEGER, DIMENSION(3) :: bin_span = 0
308 INTEGER, DIMENSION(3) :: perd = 0
309 LOGICAL :: orthorhombic = .false.
310 REAL(kind=dp) :: exact_cutoff = -1.0_dp
311 REAL(kind=dp) :: list_cutoff = -1.0_dp
312 REAL(kind=dp) :: verlet_skin = 0.0_dp
313 REAL(kind=dp), DIMENSION(3) :: lower = 0.0_dp
314 REAL(kind=dp), DIMENSION(3) :: upper = 0.0_dp
315 REAL(kind=dp), DIMENSION(3) :: bin_width = 1.0_dp
316 REAL(kind=dp), DIMENSION(3, 3) :: hmat = 0.0_dp
317 REAL(kind=dp), DIMENSION(3, 3) :: h_inv = 0.0_dp
318 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: coord_primary
319 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: coord_scaled
320 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: ref_coord_primary
321 INTEGER, ALLOCATABLE, DIMENSION(:) :: image_atom
322 INTEGER, ALLOCATABLE, DIMENSION(:) :: head
323 INTEGER, ALLOCATABLE, DIMENSION(:) :: next
324 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: image_shift
325 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: image_translation
326 END TYPE nnp_cell_list_cache_type
327
328! **************************************************************************************************
329!> \brief Species-pair routing table. For one (central element, neighbour element)
330!> pair, lists which radial / angular symmetry-function groups need that
331!> neighbour and the worst-case relevant cutoff.
332!> \author Dhruv Sharma (ds2173@cam.ac.uk)
333! **************************************************************************************************
334 TYPE nnp_neighbor_pair_map_type
335 INTEGER :: n_rad = 0
336 INTEGER :: n_ang1 = 0
337 INTEGER :: n_ang2 = 0
338 REAL(kind=dp) :: max_relevant_cutoff = 0.0_dp
339 INTEGER, ALLOCATABLE, DIMENSION(:) :: rad_groups
340 INTEGER, ALLOCATABLE, DIMENSION(:) :: ang1_groups
341 INTEGER, ALLOCATABLE, DIMENSION(:) :: ang2_groups
342 END TYPE nnp_neighbor_pair_map_type
343
344! **************************************************************************************************
345!> \brief Per-(element, SF-group) dG_k/dr buffer, sized to the group's n_symf (no
346!> max_*_symf padding) and the observed peak neighbour count for the group.
347!> Grown lazily (1.5x) so it settles at the true peak.
348!> \author Dhruv Sharma (ds2173@cam.ac.uk)
349! **************************************************************************************************
350 TYPE nnp_dgdr_grp_type
351 INTEGER :: cap = 0
352 INTEGER :: n_symf = 0
353 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: data ! (3, n_symf, cap)
354 END TYPE nnp_dgdr_grp_type
355
356! **************************************************************************************************
357!> \brief Reusable per-element scratch / persistent caches for the ACSF
358!> descriptor and force assembly. See nnp_neighbor_interface for the
359!> routines that populate and grow these buffers.
360!> \author Dhruv Sharma (ds2173@cam.ac.uk)
361! **************************************************************************************************
362 TYPE nnp_neighbor_workspace_type
363 INTEGER :: max_rad_symf = 0
364 INTEGER :: max_ang_symf = 0
365 INTEGER :: n_input_nodes = 0
366 ! High-water mark of the per-element angular-cache slab, tracked so the 1D
367 ! cutoff caches settle at the true per-element peak.
368 INTEGER :: cache_cap = 0
369 ! There is a bug with some older compilers preventing requiring an explicit
370 ! initialization of allocatable components (see mp2_types.F).
371#if defined(FTN_NO_DEFAULT_INIT)
372 TYPE(nnp_neighbor_type) :: neighbor = nnp_neighbor_type( &
373 pbc_copies=-1, n_rad=null(), &
374 n_ang1=null(), n_ang2=null(), &
375 rad=null(), ang1=null(), ang2=null())
376#else
377 TYPE(nnp_neighbor_type) :: neighbor = nnp_neighbor_type()
378#endif
379 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: radial_sym
380 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: radial_force
381 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: angular_sym
382 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: angular_force
383 ! Per-element persistent cutoff caches reused across this element's central
384 ! atoms. Sized lazily by nnp_workspace_grow_caches to MAX(n_ang1)/MAX(n_ang2).
385 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: fc_cache1
386 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: dfc_cache1
387 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: fc_cache2
388 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: dfc_cache2
389 ! Per-neighbour dG_k/dr storage, replacing the global
390 ! dsymdxyz(3, n_input_nodes, num_atoms) slab. The per-group buffers are
391 ! dense in (3, n_symf_for_group, n_neighbors_in_group), which shrinks the
392 ! working set and keeps each group walk a contiguous stride.
393 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: self_dgdr
394 TYPE(nnp_dgdr_grp_type), ALLOCATABLE, DIMENSION(:) :: dgdr_rad
395 TYPE(nnp_dgdr_grp_type), ALLOCATABLE, DIMENSION(:) :: dgdr_ang_jj
396 TYPE(nnp_dgdr_grp_type), ALLOCATABLE, DIMENSION(:) :: dgdr_ang_kk
397 END TYPE nnp_neighbor_workspace_type
398
399! **************************************************************************************************
400!> \brief Persistent neighbour-interface state. Owned by nnp_type so that the
401!> per-nnp pair-routing tables and per-element workspaces survive
402!> across MD steps without leaking between independent &NNP
403!> force_evals. Operated on by nnp_neighbor_interface.F.
404!> \author Dhruv Sharma (ds2173@cam.ac.uk)
405! **************************************************************************************************
406 TYPE nnp_neighbor_interface_state_type
407 LOGICAL :: initialized = .false.
408 INTEGER :: n_ele = 0
409 INTEGER, ALLOCATABLE, DIMENSION(:) :: n_rad
410 INTEGER, ALLOCATABLE, DIMENSION(:) :: n_ang
411 INTEGER, ALLOCATABLE, DIMENSION(:) :: n_radgrp
412 INTEGER, ALLOCATABLE, DIMENSION(:) :: n_anggrp
413 TYPE(nnp_neighbor_pair_map_type), ALLOCATABLE, &
414 DIMENSION(:, :) :: pair_map
415 ! (element, thread): one workspace column per OpenMP thread
416 TYPE(nnp_neighbor_workspace_type), ALLOCATABLE, &
417 DIMENSION(:, :) :: workspace
418 END TYPE nnp_neighbor_interface_state_type
419
420! **************************************************************************************************
421!> \brief Data type for artificial neural networks
422!> \author Christoph Schran (christoph.schran@rub.de)
423!> \date 2020-10-10
424! **************************************************************************************************
425 TYPE nnp_arc_type
426 TYPE(nnp_arc_layer_type), POINTER, DIMENSION(:) :: layer => null() ! DIM(n_layer)
427 INTEGER, ALLOCATABLE, DIMENSION(:) :: n_nodes
428 END TYPE nnp_arc_type
429
430! **************************************************************************************************
431!> \brief Data type for individual layer
432!> \author Christoph Schran (christoph.schran@rub.de)
433!> \date 2020-10-10
434! **************************************************************************************************
435 TYPE nnp_arc_layer_type
436 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: weights ! node weights
437 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: bweights ! bias weights
438 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: node ! DIM(n_nodes)
439 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: node_grad ! DIM(n_nodes)
440 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: tmp_der ! DIM(n_sym,n_nodes)
441 END TYPE nnp_arc_layer_type
442
443CONTAINS
444
445! **************************************************************************************************
446!> \brief Release data structure that holds all the information for neural
447!> network potentials
448!> \param nnp_env ...
449!> \date 2020-10-10
450!> \author Christoph Schran (christoph.schran@rub.de)
451! **************************************************************************************************
452 SUBROUTINE nnp_env_release(nnp_env)
453 TYPE(nnp_type), INTENT(INOUT) :: nnp_env
454
455 INTEGER :: i, j
456
457 IF (ASSOCIATED(nnp_env%rad)) THEN
458 DO i = 1, nnp_env%n_ele
459 DO j = 1, nnp_env%rad(i)%n_symfgrp
460 IF (ALLOCATED(nnp_env%rad(i)%symfgrp(j)%symf)) THEN
461 DEALLOCATE (nnp_env%rad(i)%symfgrp(j)%symf, &
462 nnp_env%rad(i)%symfgrp(j)%ele, &
463 nnp_env%rad(i)%symfgrp(j)%ele_ind)
464 END IF
465 IF (ALLOCATED(nnp_env%rad(i)%symfgrp(j)%spline_y)) THEN
466 DEALLOCATE (nnp_env%rad(i)%symfgrp(j)%spline_y)
467 END IF
468 IF (ALLOCATED(nnp_env%rad(i)%symfgrp(j)%spline_dy)) THEN
469 DEALLOCATE (nnp_env%rad(i)%symfgrp(j)%spline_dy)
470 END IF
471 nnp_env%rad(i)%symfgrp(j)%spline_built = .false.
472 END DO
473 DEALLOCATE (nnp_env%rad(i)%y, &
474 nnp_env%rad(i)%funccut, &
475 nnp_env%rad(i)%eta, &
476 nnp_env%rad(i)%rs, &
477 nnp_env%rad(i)%loc_min, &
478 nnp_env%rad(i)%loc_max, &
479 nnp_env%rad(i)%loc_av, &
480 nnp_env%rad(i)%sigma, &
481 nnp_env%rad(i)%ele, &
482 nnp_env%rad(i)%nuc_ele, &
483 nnp_env%rad(i)%symfgrp)
484 END DO
485 DEALLOCATE (nnp_env%rad)
486 END IF
487
488 IF (ASSOCIATED(nnp_env%ang)) THEN
489 DO i = 1, nnp_env%n_ele
490 DO j = 1, nnp_env%ang(i)%n_symfgrp
491 IF (ALLOCATED(nnp_env%ang(i)%symfgrp(j)%symf)) THEN
492 DEALLOCATE (nnp_env%ang(i)%symfgrp(j)%symf, &
493 nnp_env%ang(i)%symfgrp(j)%ele, &
494 nnp_env%ang(i)%symfgrp(j)%ele_ind)
495 END IF
496 IF (ALLOCATED(nnp_env%ang(i)%symfgrp(j)%pack_eta)) THEN
497 DEALLOCATE (nnp_env%ang(i)%symfgrp(j)%pack_eta)
498 END IF
499 IF (ALLOCATED(nnp_env%ang(i)%symfgrp(j)%pack_zeta)) THEN
500 DEALLOCATE (nnp_env%ang(i)%symfgrp(j)%pack_zeta)
501 END IF
502 IF (ALLOCATED(nnp_env%ang(i)%symfgrp(j)%pack_lam)) THEN
503 DEALLOCATE (nnp_env%ang(i)%symfgrp(j)%pack_lam)
504 END IF
505 IF (ALLOCATED(nnp_env%ang(i)%symfgrp(j)%pack_prefzeta)) THEN
506 DEALLOCATE (nnp_env%ang(i)%symfgrp(j)%pack_prefzeta)
507 END IF
508 IF (ALLOCATED(nnp_env%ang(i)%symfgrp(j)%pack_izeta)) THEN
509 DEALLOCATE (nnp_env%ang(i)%symfgrp(j)%pack_izeta)
510 END IF
511 IF (ALLOCATED(nnp_env%ang(i)%symfgrp(j)%pack_use_int_zeta)) THEN
512 DEALLOCATE (nnp_env%ang(i)%symfgrp(j)%pack_use_int_zeta)
513 END IF
514 END DO
515 DEALLOCATE (nnp_env%ang(i)%y, &
516 nnp_env%ang(i)%funccut, &
517 nnp_env%ang(i)%eta, &
518 nnp_env%ang(i)%zeta, &
519 nnp_env%ang(i)%prefzeta, &
520 nnp_env%ang(i)%lam, &
521 nnp_env%ang(i)%loc_min, &
522 nnp_env%ang(i)%loc_max, &
523 nnp_env%ang(i)%loc_av, &
524 nnp_env%ang(i)%sigma, &
525 nnp_env%ang(i)%ele1, &
526 nnp_env%ang(i)%ele2, &
527 nnp_env%ang(i)%nuc_ele1, &
528 nnp_env%ang(i)%nuc_ele2, &
529 nnp_env%ang(i)%symfgrp)
530 END DO
531 DEALLOCATE (nnp_env%ang)
532 END IF
533
534 IF (ASSOCIATED(nnp_env%arc)) THEN
535 DO i = 1, nnp_env%n_ele
536 IF (ASSOCIATED(nnp_env%arc(i)%layer)) THEN
537 DO j = 1, nnp_env%n_layer
538 IF (ALLOCATED(nnp_env%arc(i)%layer(j)%node)) THEN
539 DEALLOCATE (nnp_env%arc(i)%layer(j)%node)
540 END IF
541 IF (ALLOCATED(nnp_env%arc(i)%layer(j)%node_grad)) THEN
542 DEALLOCATE (nnp_env%arc(i)%layer(j)%node_grad)
543 END IF
544 IF (ALLOCATED(nnp_env%arc(i)%layer(j)%weights)) THEN
545 DEALLOCATE (nnp_env%arc(i)%layer(j)%weights)
546 END IF
547 IF (ALLOCATED(nnp_env%arc(i)%layer(j)%bweights)) THEN
548 DEALLOCATE (nnp_env%arc(i)%layer(j)%bweights)
549 END IF
550 IF (ALLOCATED(nnp_env%arc(i)%layer(j)%tmp_der)) THEN
551 DEALLOCATE (nnp_env%arc(i)%layer(j)%tmp_der)
552 END IF
553 END DO
554 DEALLOCATE (nnp_env%arc(i)%layer, &
555 nnp_env%arc(i)%n_nodes)
556 END IF
557 END DO
558 DEALLOCATE (nnp_env%arc)
559 END IF
560
561 IF (ALLOCATED(nnp_env%ele)) DEALLOCATE (nnp_env%ele)
562 IF (ALLOCATED(nnp_env%nuc_ele)) DEALLOCATE (nnp_env%nuc_ele)
563 IF (ALLOCATED(nnp_env%n_hnodes)) DEALLOCATE (nnp_env%n_hnodes)
564 IF (ALLOCATED(nnp_env%actfnct)) DEALLOCATE (nnp_env%actfnct)
565 IF (ALLOCATED(nnp_env%nnp_forces)) DEALLOCATE (nnp_env%nnp_forces)
566 IF (ALLOCATED(nnp_env%atomic_energy)) DEALLOCATE (nnp_env%atomic_energy)
567 IF (ALLOCATED(nnp_env%committee_energy)) DEALLOCATE (nnp_env%committee_energy)
568 IF (ALLOCATED(nnp_env%ele_ind)) DEALLOCATE (nnp_env%ele_ind)
569 IF (ALLOCATED(nnp_env%nuc_atoms)) DEALLOCATE (nnp_env%nuc_atoms)
570 IF (ALLOCATED(nnp_env%sort)) DEALLOCATE (nnp_env%sort)
571 IF (ALLOCATED(nnp_env%sort_inv)) DEALLOCATE (nnp_env%sort_inv)
572 IF (ALLOCATED(nnp_env%coord)) DEALLOCATE (nnp_env%coord)
573 IF (ALLOCATED(nnp_env%myforce)) DEALLOCATE (nnp_env%myforce)
574 IF (ALLOCATED(nnp_env%committee_forces)) DEALLOCATE (nnp_env%committee_forces)
575 IF (ALLOCATED(nnp_env%committee_stress)) DEALLOCATE (nnp_env%committee_stress)
576 IF (ALLOCATED(nnp_env%atoms)) DEALLOCATE (nnp_env%atoms)
577
578 IF (ALLOCATED(nnp_env%cell_list_cache)) THEN
579 CALL nnp_cell_list_cache_release(nnp_env%cell_list_cache)
580 DEALLOCATE (nnp_env%cell_list_cache)
581 END IF
582 IF (ALLOCATED(nnp_env%neighbor_interface_state)) THEN
583 CALL nnp_neighbor_interface_state_release(nnp_env%neighbor_interface_state)
584 DEALLOCATE (nnp_env%neighbor_interface_state)
585 END IF
586
587 IF (ASSOCIATED(nnp_env%subsys)) THEN
588 CALL cp_subsys_release(nnp_env%subsys)
589 END IF
590 IF (ASSOCIATED(nnp_env%cell)) THEN
591 CALL cell_release(nnp_env%cell)
592 END IF
593 IF (ASSOCIATED(nnp_env%cell_ref)) THEN
594 CALL cell_release(nnp_env%cell_ref)
595 END IF
596
597 END SUBROUTINE nnp_env_release
598
599! **************************************************************************************************
600!> \brief Free the allocatable parts of a cell-list cache. Co-located with the
601!> type definition to avoid creating a USE-cycle through nnp_cell_list.
602!> \param cache cell-list cache whose allocatable image-pool and bin arrays are freed
603!> \author Dhruv Sharma (ds2173@cam.ac.uk)
604! **************************************************************************************************
605 SUBROUTINE nnp_cell_list_cache_release(cache)
606 TYPE(nnp_cell_list_cache_type), INTENT(INOUT) :: cache
607
608 IF (ALLOCATED(cache%coord_primary)) DEALLOCATE (cache%coord_primary)
609 IF (ALLOCATED(cache%coord_scaled)) DEALLOCATE (cache%coord_scaled)
610 IF (ALLOCATED(cache%ref_coord_primary)) DEALLOCATE (cache%ref_coord_primary)
611 IF (ALLOCATED(cache%image_atom)) DEALLOCATE (cache%image_atom)
612 IF (ALLOCATED(cache%head)) DEALLOCATE (cache%head)
613 IF (ALLOCATED(cache%next)) DEALLOCATE (cache%next)
614 IF (ALLOCATED(cache%image_shift)) DEALLOCATE (cache%image_shift)
615 IF (ALLOCATED(cache%image_translation)) DEALLOCATE (cache%image_translation)
616 cache%initialized = .false.
617 cache%num_atoms = -1
618 cache%n_images = 0
619 END SUBROUTINE nnp_cell_list_cache_release
620
621! **************************************************************************************************
622!> \brief Free the allocatable parts of a neighbour-interface state. Co-located
623!> with the type definition to avoid creating a USE-cycle through
624!> nnp_neighbor_interface.
625!> \param state neighbour-interface state whose pair maps and per-element workspaces are freed
626!> \author Dhruv Sharma (ds2173@cam.ac.uk)
627! **************************************************************************************************
628 SUBROUTINE nnp_neighbor_interface_state_release(state)
629 TYPE(nnp_neighbor_interface_state_type), &
630 INTENT(INOUT) :: state
631
632 INTEGER :: i, j
633
634 IF (ALLOCATED(state%pair_map)) THEN
635 DO i = 1, SIZE(state%pair_map, 1)
636 DO j = 1, SIZE(state%pair_map, 2)
637 IF (ALLOCATED(state%pair_map(i, j)%rad_groups)) DEALLOCATE (state%pair_map(i, j)%rad_groups)
638 IF (ALLOCATED(state%pair_map(i, j)%ang1_groups)) DEALLOCATE (state%pair_map(i, j)%ang1_groups)
639 IF (ALLOCATED(state%pair_map(i, j)%ang2_groups)) DEALLOCATE (state%pair_map(i, j)%ang2_groups)
640 END DO
641 END DO
642 DEALLOCATE (state%pair_map)
643 END IF
644
645 IF (ALLOCATED(state%workspace)) THEN
646 DO j = 1, SIZE(state%workspace, 2)
647 DO i = 1, SIZE(state%workspace, 1)
648 CALL nnp_workspace_release(state%workspace(i, j))
649 END DO
650 END DO
651 DEALLOCATE (state%workspace)
652 END IF
653
654 IF (ALLOCATED(state%n_rad)) DEALLOCATE (state%n_rad)
655 IF (ALLOCATED(state%n_ang)) DEALLOCATE (state%n_ang)
656 IF (ALLOCATED(state%n_radgrp)) DEALLOCATE (state%n_radgrp)
657 IF (ALLOCATED(state%n_anggrp)) DEALLOCATE (state%n_anggrp)
658
659 state%initialized = .false.
660 state%n_ele = 0
661 END SUBROUTINE nnp_neighbor_interface_state_release
662
663! **************************************************************************************************
664!> \brief Free the allocatable parts of one per-element workspace.
665!> \param workspace per-element workspace whose scratch, cutoff caches and dGdr buffers are freed
666!> \author Dhruv Sharma (ds2173@cam.ac.uk)
667! **************************************************************************************************
668 SUBROUTINE nnp_workspace_release(workspace)
669 TYPE(nnp_neighbor_workspace_type), INTENT(INOUT) :: workspace
670
671 INTEGER :: s
672
673 IF (ALLOCATED(workspace%neighbor%rad)) THEN
674 DO s = 1, SIZE(workspace%neighbor%rad)
675 IF (ALLOCATED(workspace%neighbor%rad(s)%ind)) DEALLOCATE (workspace%neighbor%rad(s)%ind)
676 IF (ALLOCATED(workspace%neighbor%rad(s)%dist)) DEALLOCATE (workspace%neighbor%rad(s)%dist)
677 END DO
678 DEALLOCATE (workspace%neighbor%rad)
679 END IF
680 IF (ALLOCATED(workspace%neighbor%ang1)) THEN
681 DO s = 1, SIZE(workspace%neighbor%ang1)
682 IF (ALLOCATED(workspace%neighbor%ang1(s)%ind)) DEALLOCATE (workspace%neighbor%ang1(s)%ind)
683 IF (ALLOCATED(workspace%neighbor%ang1(s)%dist)) DEALLOCATE (workspace%neighbor%ang1(s)%dist)
684 END DO
685 DEALLOCATE (workspace%neighbor%ang1)
686 END IF
687 IF (ALLOCATED(workspace%neighbor%ang2)) THEN
688 DO s = 1, SIZE(workspace%neighbor%ang2)
689 IF (ALLOCATED(workspace%neighbor%ang2(s)%ind)) DEALLOCATE (workspace%neighbor%ang2(s)%ind)
690 IF (ALLOCATED(workspace%neighbor%ang2(s)%dist)) DEALLOCATE (workspace%neighbor%ang2(s)%dist)
691 END DO
692 DEALLOCATE (workspace%neighbor%ang2)
693 END IF
694 IF (ALLOCATED(workspace%neighbor%n_rad)) DEALLOCATE (workspace%neighbor%n_rad)
695 IF (ALLOCATED(workspace%neighbor%n_ang1)) DEALLOCATE (workspace%neighbor%n_ang1)
696 IF (ALLOCATED(workspace%neighbor%n_ang2)) DEALLOCATE (workspace%neighbor%n_ang2)
697 workspace%neighbor%pbc_copies = -1
698
699 IF (ALLOCATED(workspace%radial_sym)) DEALLOCATE (workspace%radial_sym)
700 IF (ALLOCATED(workspace%radial_force)) DEALLOCATE (workspace%radial_force)
701 IF (ALLOCATED(workspace%angular_sym)) DEALLOCATE (workspace%angular_sym)
702 IF (ALLOCATED(workspace%angular_force)) DEALLOCATE (workspace%angular_force)
703 IF (ALLOCATED(workspace%fc_cache1)) DEALLOCATE (workspace%fc_cache1)
704 IF (ALLOCATED(workspace%dfc_cache1)) DEALLOCATE (workspace%dfc_cache1)
705 IF (ALLOCATED(workspace%fc_cache2)) DEALLOCATE (workspace%fc_cache2)
706 IF (ALLOCATED(workspace%dfc_cache2)) DEALLOCATE (workspace%dfc_cache2)
707 IF (ALLOCATED(workspace%self_dGdr)) DEALLOCATE (workspace%self_dGdr)
708
709 IF (ALLOCATED(workspace%dGdr_rad)) THEN
710 DO s = 1, SIZE(workspace%dGdr_rad)
711 IF (ALLOCATED(workspace%dGdr_rad(s)%data)) DEALLOCATE (workspace%dGdr_rad(s)%data)
712 END DO
713 DEALLOCATE (workspace%dGdr_rad)
714 END IF
715 IF (ALLOCATED(workspace%dGdr_ang_jj)) THEN
716 DO s = 1, SIZE(workspace%dGdr_ang_jj)
717 IF (ALLOCATED(workspace%dGdr_ang_jj(s)%data)) DEALLOCATE (workspace%dGdr_ang_jj(s)%data)
718 END DO
719 DEALLOCATE (workspace%dGdr_ang_jj)
720 END IF
721 IF (ALLOCATED(workspace%dGdr_ang_kk)) THEN
722 DO s = 1, SIZE(workspace%dGdr_ang_kk)
723 IF (ALLOCATED(workspace%dGdr_ang_kk(s)%data)) DEALLOCATE (workspace%dGdr_ang_kk(s)%data)
724 END DO
725 DEALLOCATE (workspace%dGdr_ang_kk)
726 END IF
727
728 workspace%max_rad_symf = 0
729 workspace%max_ang_symf = 0
730 workspace%n_input_nodes = 0
731 workspace%cache_cap = 0
732 END SUBROUTINE nnp_workspace_release
733
734! **************************************************************************************************
735!> \brief Returns various attributes of the nnp environment
736!> \param nnp_env ...
737!> \param nnp_forces ...
738!> \param subsys the particles, molecules,... of this environment
739!> \param atomic_kind_set The set of all atomic kinds involved
740!> \param particle_set The set of all particles
741!> \param local_particles All particles on this particular node
742!> \param molecule_kind_set The set of all different molecule kinds involved
743!> \param molecule_set The set of all molecules
744!> \param local_molecules All molecules on this particular node
745!> \param nnp_input ...
746!> \param force_env_input Pointer to the force_env input section
747!> \param cell The simulation cell
748!> \param cell_ref The reference simulation cell
749!> \param use_ref_cell Logical which indicates if reference
750!> simulation cell is used
751!> \param nnp_potential_energy ...
752!> \param virial Dummy virial pointer
753!> \date 2020-10-10
754!> \author Christoph Schran (christoph.schran@rub.de)
755!> \note
756!> For possible missing arguments see the attributes of
757!> nnp_type
758! **************************************************************************************************
759 SUBROUTINE nnp_env_get(nnp_env, nnp_forces, subsys, &
760 atomic_kind_set, particle_set, local_particles, &
761 molecule_kind_set, molecule_set, local_molecules, &
762 nnp_input, force_env_input, cell, cell_ref, &
763 use_ref_cell, nnp_potential_energy, virial)
764
765 TYPE(nnp_type), INTENT(IN) :: nnp_env
766 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: nnp_forces
767 TYPE(cp_subsys_type), OPTIONAL, POINTER :: subsys
768 TYPE(atomic_kind_type), DIMENSION(:), OPTIONAL, &
769 POINTER :: atomic_kind_set
770 TYPE(particle_type), DIMENSION(:), OPTIONAL, &
771 POINTER :: particle_set
772 TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_particles
773 TYPE(molecule_kind_type), DIMENSION(:), OPTIONAL, &
774 POINTER :: molecule_kind_set
775 TYPE(molecule_type), DIMENSION(:), OPTIONAL, &
776 POINTER :: molecule_set
777 TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_molecules
778 TYPE(section_vals_type), OPTIONAL, POINTER :: nnp_input, force_env_input
779 TYPE(cell_type), OPTIONAL, POINTER :: cell, cell_ref
780 LOGICAL, INTENT(OUT), OPTIONAL :: use_ref_cell
781 REAL(kind=dp), INTENT(OUT), OPTIONAL :: nnp_potential_energy
782 TYPE(virial_type), OPTIONAL, POINTER :: virial
783
784 TYPE(atomic_kind_list_type), POINTER :: atomic_kinds
785 TYPE(molecule_kind_list_type), POINTER :: molecule_kinds
786 TYPE(molecule_list_type), POINTER :: molecules
787 TYPE(particle_list_type), POINTER :: particles
788
789 NULLIFY (atomic_kinds, particles, molecules, molecule_kinds)
790
791 IF (PRESENT(nnp_potential_energy)) THEN
792 nnp_potential_energy = nnp_env%nnp_potential_energy
793 END IF
794 IF (PRESENT(nnp_forces)) nnp_forces = nnp_env%nnp_forces
795
796 ! note cell will be overwritten if subsys is associated
797 ! helium_env uses nnp without subsys
798 IF (PRESENT(cell)) cell => nnp_env%cell
799
800 IF (PRESENT(subsys)) subsys => nnp_env%subsys
801 IF (ASSOCIATED(nnp_env%subsys)) THEN
802 CALL cp_subsys_get(nnp_env%subsys, &
803 atomic_kinds=atomic_kinds, &
804 particles=particles, &
805 molecule_kinds=molecule_kinds, &
806 molecules=molecules, &
807 local_molecules=local_molecules, &
808 local_particles=local_particles, &
809 virial=virial, &
810 cell=cell)
811 END IF
812 IF (PRESENT(atomic_kind_set)) atomic_kind_set => atomic_kinds%els
813 IF (PRESENT(particle_set)) particle_set => particles%els
814 IF (PRESENT(molecule_kind_set)) molecule_kind_set => molecule_kinds%els
815 IF (PRESENT(molecule_set)) molecule_set => molecules%els
816
817 IF (PRESENT(nnp_input)) nnp_input => nnp_env%nnp_input
818 IF (PRESENT(force_env_input)) force_env_input => nnp_env%force_env_input
819 IF (PRESENT(cell_ref)) cell_ref => nnp_env%cell_ref
820 IF (PRESENT(use_ref_cell)) use_ref_cell = nnp_env%use_ref_cell
821
822 END SUBROUTINE nnp_env_get
823
824! **************************************************************************************************
825!> \brief Sets various attributes of the nnp environment
826!> \param nnp_env ...
827!> \param nnp_forces ...
828!> \param subsys the particles, molecules,... of this environment
829!> \param atomic_kind_set The set of all atomic kinds involved
830!> \param particle_set The set of all particles
831!> \param local_particles All particles on this particular node
832!> \param molecule_kind_set The set of all different molecule kinds involved
833!> \param molecule_set The set of all molecules
834!> \param local_molecules All molecules on this particular node
835!> \param nnp_input ...
836!> \param force_env_input Pointer to the force_env input section
837!> \param cell ...
838!> \param cell_ref The reference simulation cell
839!> \param use_ref_cell Logical which indicates if reference
840!> simulation cell is used
841!> \param nnp_potential_energy ...
842!> \date 2020-10-10
843!> \author Christoph Schran (christoph.schran@rub.de)
844!> \note
845!> For possible missing arguments see the attributes of nnp_type
846! **************************************************************************************************
847 SUBROUTINE nnp_env_set(nnp_env, nnp_forces, subsys, &
848 atomic_kind_set, particle_set, local_particles, &
849 molecule_kind_set, molecule_set, local_molecules, &
850 nnp_input, force_env_input, cell, cell_ref, &
851 use_ref_cell, nnp_potential_energy)
852
853 TYPE(nnp_type), INTENT(INOUT) :: nnp_env
854 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: nnp_forces
855 TYPE(cp_subsys_type), OPTIONAL, POINTER :: subsys
856 TYPE(atomic_kind_type), DIMENSION(:), OPTIONAL, &
857 POINTER :: atomic_kind_set
858 TYPE(particle_type), DIMENSION(:), OPTIONAL, &
859 POINTER :: particle_set
860 TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_particles
861 TYPE(molecule_kind_type), DIMENSION(:), OPTIONAL, &
862 POINTER :: molecule_kind_set
863 TYPE(molecule_type), DIMENSION(:), OPTIONAL, &
864 POINTER :: molecule_set
865 TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_molecules
866 TYPE(section_vals_type), OPTIONAL, POINTER :: nnp_input, force_env_input
867 TYPE(cell_type), OPTIONAL, POINTER :: cell, cell_ref
868 LOGICAL, INTENT(IN), OPTIONAL :: use_ref_cell
869 REAL(kind=dp), INTENT(IN), OPTIONAL :: nnp_potential_energy
870
871 TYPE(atomic_kind_list_type), POINTER :: atomic_kinds
872 TYPE(molecule_kind_list_type), POINTER :: molecule_kinds
873 TYPE(molecule_list_type), POINTER :: molecules
874 TYPE(particle_list_type), POINTER :: particles
875
876 IF (PRESENT(nnp_potential_energy)) THEN
877 nnp_env%nnp_potential_energy = nnp_potential_energy
878 END IF
879 IF (PRESENT(nnp_forces)) nnp_env%nnp_forces(:, :) = nnp_forces
880
881 IF (PRESENT(subsys)) THEN
882 IF (ASSOCIATED(nnp_env%subsys)) THEN
883 IF (.NOT. ASSOCIATED(nnp_env%subsys, subsys)) THEN
884 CALL cp_subsys_release(nnp_env%subsys)
885 END IF
886 END IF
887 nnp_env%subsys => subsys
888 END IF
889 IF (PRESENT(cell)) THEN
890 IF (ASSOCIATED(cell)) THEN
891 CALL cell_retain(cell)
892 CALL cell_release(nnp_env%cell)
893 nnp_env%cell => cell
894 END IF
895 IF (ASSOCIATED(nnp_env%subsys)) THEN
896 CALL cp_subsys_set(nnp_env%subsys, cell=cell)
897 END IF
898 END IF
899 IF (PRESENT(atomic_kind_set)) THEN
900 CALL atomic_kind_list_create(atomic_kinds, els_ptr=atomic_kind_set)
901 CALL cp_subsys_set(nnp_env%subsys, atomic_kinds=atomic_kinds)
902 CALL atomic_kind_list_release(atomic_kinds)
903 END IF
904 IF (PRESENT(particle_set)) THEN
905 CALL particle_list_create(particles, els_ptr=particle_set)
906 CALL cp_subsys_set(nnp_env%subsys, particles=particles)
907 CALL particle_list_release(particles)
908 END IF
909 IF (PRESENT(molecule_kind_set)) THEN
910 CALL molecule_kind_list_create(molecule_kinds, els_ptr=molecule_kind_set)
911 CALL cp_subsys_set(nnp_env%subsys, molecule_kinds=molecule_kinds)
912 CALL molecule_kind_list_release(molecule_kinds)
913 END IF
914 IF (PRESENT(molecule_set)) THEN
915 CALL molecule_list_create(molecules, els_ptr=molecule_set)
916 CALL cp_subsys_set(nnp_env%subsys, molecules=molecules)
917 CALL molecule_list_release(molecules)
918 END IF
919 IF (PRESENT(local_particles)) THEN
920 CALL cp_subsys_set(nnp_env%subsys, local_particles=local_particles)
921 END IF
922 IF (PRESENT(local_molecules)) THEN
923 CALL cp_subsys_set(nnp_env%subsys, local_molecules=local_molecules)
924 END IF
925
926 IF (PRESENT(nnp_input)) nnp_env%nnp_input => nnp_input
927 IF (PRESENT(force_env_input)) THEN
928 nnp_env%force_env_input => force_env_input
929 END IF
930 IF (PRESENT(cell_ref)) THEN
931 CALL cell_retain(cell_ref)
932 CALL cell_release(nnp_env%cell_ref)
933 nnp_env%cell_ref => cell_ref
934 END IF
935 IF (PRESENT(use_ref_cell)) nnp_env%use_ref_cell = use_ref_cell
936 END SUBROUTINE nnp_env_set
937
938END 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:668
cell_types::cell_retain
subroutine, public cell_retain(cell)
retains the given cell (see doc/ReferenceCounting.html)
Definition cell_types.F:651
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, cell_ref, use_ref_cell)
sets various propreties of the subsys
Definition cp_subsys_types.F:210
cp_subsys_types::cp_subsys_release
subroutine, public cp_subsys_release(subsys)
releases a subsys (see doc/ReferenceCounting.html)
Definition cp_subsys_types.F:151
cp_subsys_types::cp_subsys_get
subroutine, public cp_subsys_get(subsys, ref_count, atomic_kinds, atomic_kind_set, particles, particle_set, local_particles, molecules, molecule_set, molecule_kinds, molecule_kind_set, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, natom, nparticle, ncore, nshell, nkind, atprop, virial, results, cell, cell_ref, use_ref_cell)
returns information about various attributes of the given subsys
Definition cp_subsys_types.F:364
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:14
nnp_environment_types::nnp_actfnct_lin
integer, parameter, public nnp_actfnct_lin
Definition nnp_environment_types.F:77
nnp_environment_types::nnp_cut_tanh
integer, parameter, public nnp_cut_tanh
Definition nnp_environment_types.F:73
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:852
nnp_environment_types::nnp_actfnct_cos
integer, parameter, public nnp_actfnct_cos
Definition nnp_environment_types.F:77
nnp_environment_types::nnp_cell_list_cache_release
subroutine, public nnp_cell_list_cache_release(cache)
Free the allocatable parts of a cell-list cache. Co-located with the type definition to avoid creatin...
Definition nnp_environment_types.F:606
nnp_environment_types::nnp_actfnct_invsig
integer, parameter, public nnp_actfnct_invsig
Definition nnp_environment_types.F:77
nnp_environment_types::nnp_actfnct_sig
integer, parameter, public nnp_actfnct_sig
Definition nnp_environment_types.F:77
nnp_environment_types::nnp_actfnct_exp
integer, parameter, public nnp_actfnct_exp
Definition nnp_environment_types.F:77
nnp_environment_types::nnp_neighbor_interface_state_release
subroutine, public nnp_neighbor_interface_state_release(state)
Free the allocatable parts of a neighbour-interface state. Co-located with the type definition to avo...
Definition nnp_environment_types.F:629
nnp_environment_types::nnp_cut_cos
integer, parameter, public nnp_cut_cos
derived data types
Definition nnp_environment_types.F:73
nnp_environment_types::nnp_actfnct_softplus
integer, parameter, public nnp_actfnct_softplus
Definition nnp_environment_types.F:77
nnp_environment_types::nnp_actfnct_quad
integer, parameter, public nnp_actfnct_quad
Definition nnp_environment_types.F:77
nnp_environment_types::nnp_actfnct_gaus
integer, parameter, public nnp_actfnct_gaus
Definition nnp_environment_types.F:77
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:764
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:453
nnp_environment_types::nnp_actfnct_tanh
integer, parameter, public nnp_actfnct_tanh
Definition nnp_environment_types.F:77
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:60
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:127
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:152
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:159
nnp_environment_types::nnp_acsf_ang_type
Set of angular symmetry function type.
Definition nnp_environment_types.F:242
nnp_environment_types::nnp_acsf_rad_type
Set of radial symmetry function type.
Definition nnp_environment_types.F:211
nnp_environment_types::nnp_arc_type
Data type for artificial neural networks.
Definition nnp_environment_types.F:425
nnp_environment_types::nnp_cell_list_cache_type
Linked-cell + Verlet-skin cache for the NNP descriptor neighbour walk. Persisted across MD steps so t...
Definition nnp_environment_types.F:298
nnp_environment_types::nnp_dgdr_grp_type
Per-(element, SF-group) dG_k/dr buffer, sized to the group's n_symf (no max_*_symf padding) and the o...
Definition nnp_environment_types.F:350
nnp_environment_types::nnp_neigh_grp_type
Per-SF-group dense neighbour container. cap is the allocated slab size; the live count is nnp_neighbo...
Definition nnp_environment_types.F:267
nnp_environment_types::nnp_neighbor_interface_state_type
Persistent neighbour-interface state. Owned by nnp_type so that the per-nnp pair-routing tables and p...
Definition nnp_environment_types.F:406
nnp_environment_types::nnp_neighbor_pair_map_type
Species-pair routing table. For one (central element, neighbour element) pair, lists which radial / a...
Definition nnp_environment_types.F:334
nnp_environment_types::nnp_neighbor_type
Contains neighbors list of an atom (per-group dense layout).
Definition nnp_environment_types.F:280
nnp_environment_types::nnp_neighbor_workspace_type
Reusable per-element scratch / persistent caches for the ACSF descriptor and force assembly....
Definition nnp_environment_types.F:362
nnp_environment_types::nnp_symfgrp_type
Symmetry functions group type.
Definition nnp_environment_types.F:168
nnp_environment_types::nnp_type
Main data type collecting all relevant data for neural network potentials.
Definition nnp_environment_types.F:93
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