Line data Source code
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 : !> \par History
10 : !> allegro implementation
11 : !> \author Gabriele Tocci
12 : ! **************************************************************************************************
13 : MODULE manybody_allegro
14 :
15 : USE atomic_kind_types, ONLY: atomic_kind_type
16 : USE cell_types, ONLY: cell_type
17 : USE fist_neighbor_list_types, ONLY: fist_neighbor_type,&
18 : neighbor_kind_pairs_type
19 : USE fist_nonbond_env_types, ONLY: allegro_data_type,&
20 : fist_nonbond_env_get,&
21 : fist_nonbond_env_set,&
22 : fist_nonbond_env_type,&
23 : pos_type
24 : USE kinds, ONLY: dp,&
25 : int_8,&
26 : sp
27 : USE message_passing, ONLY: mp_para_env_type
28 : USE pair_potential_types, ONLY: allegro_pot_type,&
29 : allegro_type,&
30 : pair_potential_pp_type,&
31 : pair_potential_single_type
32 : USE particle_types, ONLY: particle_type
33 : USE torch_api, ONLY: torch_dict_create,&
34 : torch_dict_get,&
35 : torch_dict_insert,&
36 : torch_dict_release,&
37 : torch_dict_type,&
38 : torch_model_eval,&
39 : torch_model_freeze,&
40 : torch_model_load
41 : USE util, ONLY: sort
42 : #include "./base/base_uses.f90"
43 :
44 : IMPLICIT NONE
45 :
46 : PRIVATE
47 : PUBLIC :: setup_allegro_arrays, destroy_allegro_arrays, &
48 : allegro_energy_store_force_virial, allegro_add_force_virial
49 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'manybody_allegro'
50 :
51 : CONTAINS
52 :
53 : ! **************************************************************************************************
54 : !> \brief ...
55 : !> \param nonbonded ...
56 : !> \param potparm ...
57 : !> \param glob_loc_list ...
58 : !> \param glob_cell_v ...
59 : !> \param glob_loc_list_a ...
60 : !> \param unique_list_a ...
61 : !> \param cell ...
62 : !> \par History
63 : !> Implementation of the allegro potential - [gtocci] 2023
64 : !> \author Gabriele Tocci - University of Zurich
65 : ! **************************************************************************************************
66 4 : SUBROUTINE setup_allegro_arrays(nonbonded, potparm, glob_loc_list, glob_cell_v, glob_loc_list_a, &
67 : unique_list_a, cell)
68 : TYPE(fist_neighbor_type), POINTER :: nonbonded
69 : TYPE(pair_potential_pp_type), POINTER :: potparm
70 : INTEGER, DIMENSION(:, :), POINTER :: glob_loc_list
71 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: glob_cell_v
72 : INTEGER, DIMENSION(:), POINTER :: glob_loc_list_a, unique_list_a
73 : TYPE(cell_type), POINTER :: cell
74 :
75 : CHARACTER(LEN=*), PARAMETER :: routineN = 'setup_allegro_arrays'
76 :
77 : INTEGER :: handle, i, iend, igrp, ikind, ilist, &
78 : ipair, istart, jkind, nkinds, nlocal, &
79 : npairs, npairs_tot
80 4 : INTEGER, ALLOCATABLE, DIMENSION(:) :: temp_unique_list_a, work_list, work_list2
81 4 : INTEGER, DIMENSION(:, :), POINTER :: list
82 4 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: rwork_list
83 : REAL(KIND=dp), DIMENSION(3) :: cell_v, cvi
84 : TYPE(neighbor_kind_pairs_type), POINTER :: neighbor_kind_pair
85 : TYPE(pair_potential_single_type), POINTER :: pot
86 :
87 0 : CPASSERT(.NOT. ASSOCIATED(glob_loc_list))
88 4 : CPASSERT(.NOT. ASSOCIATED(glob_loc_list_a))
89 4 : CPASSERT(.NOT. ASSOCIATED(unique_list_a))
90 4 : CPASSERT(.NOT. ASSOCIATED(glob_cell_v))
91 4 : CALL timeset(routineN, handle)
92 4 : npairs_tot = 0
93 4 : nkinds = SIZE(potparm%pot, 1)
94 112 : DO ilist = 1, nonbonded%nlists
95 108 : neighbor_kind_pair => nonbonded%neighbor_kind_pairs(ilist)
96 108 : npairs = neighbor_kind_pair%npairs
97 108 : IF (npairs == 0) CYCLE
98 258 : Kind_Group_Loop1: DO igrp = 1, neighbor_kind_pair%ngrp_kind
99 169 : istart = neighbor_kind_pair%grp_kind_start(igrp)
100 169 : iend = neighbor_kind_pair%grp_kind_end(igrp)
101 169 : ikind = neighbor_kind_pair%ij_kind(1, igrp)
102 169 : jkind = neighbor_kind_pair%ij_kind(2, igrp)
103 169 : pot => potparm%pot(ikind, jkind)%pot
104 169 : npairs = iend - istart + 1
105 169 : IF (pot%no_mb) CYCLE
106 446 : DO i = 1, SIZE(pot%type)
107 338 : IF (pot%type(i) == allegro_type) npairs_tot = npairs_tot + npairs
108 : END DO
109 : END DO Kind_Group_Loop1
110 : END DO
111 12 : ALLOCATE (work_list(npairs_tot))
112 8 : ALLOCATE (work_list2(npairs_tot))
113 12 : ALLOCATE (glob_loc_list(2, npairs_tot))
114 12 : ALLOCATE (glob_cell_v(3, npairs_tot))
115 : ! Fill arrays with data
116 4 : npairs_tot = 0
117 112 : DO ilist = 1, nonbonded%nlists
118 108 : neighbor_kind_pair => nonbonded%neighbor_kind_pairs(ilist)
119 108 : npairs = neighbor_kind_pair%npairs
120 108 : IF (npairs == 0) CYCLE
121 258 : Kind_Group_Loop2: DO igrp = 1, neighbor_kind_pair%ngrp_kind
122 169 : istart = neighbor_kind_pair%grp_kind_start(igrp)
123 169 : iend = neighbor_kind_pair%grp_kind_end(igrp)
124 169 : ikind = neighbor_kind_pair%ij_kind(1, igrp)
125 169 : jkind = neighbor_kind_pair%ij_kind(2, igrp)
126 169 : list => neighbor_kind_pair%list
127 676 : cvi = neighbor_kind_pair%cell_vector
128 169 : pot => potparm%pot(ikind, jkind)%pot
129 169 : npairs = iend - istart + 1
130 169 : IF (pot%no_mb) CYCLE
131 2197 : cell_v = MATMUL(cell%hmat, cvi)
132 446 : DO i = 1, SIZE(pot%type)
133 : ! ALLEGRO
134 338 : IF (pot%type(i) == allegro_type) THEN
135 10533 : DO ipair = 1, npairs
136 62184 : glob_loc_list(:, npairs_tot + ipair) = list(:, istart - 1 + ipair)
137 41625 : glob_cell_v(1:3, npairs_tot + ipair) = cell_v(1:3)
138 : END DO
139 169 : npairs_tot = npairs_tot + npairs
140 : END IF
141 : END DO
142 : END DO Kind_Group_Loop2
143 : END DO
144 : ! Order the arrays w.r.t. the first index of glob_loc_list
145 4 : CALL sort(glob_loc_list(1, :), npairs_tot, work_list)
146 10368 : DO ipair = 1, npairs_tot
147 10368 : work_list2(ipair) = glob_loc_list(2, work_list(ipair))
148 : END DO
149 10368 : glob_loc_list(2, :) = work_list2
150 4 : DEALLOCATE (work_list2)
151 12 : ALLOCATE (rwork_list(3, npairs_tot))
152 10368 : DO ipair = 1, npairs_tot
153 41460 : rwork_list(:, ipair) = glob_cell_v(:, work_list(ipair))
154 : END DO
155 41460 : glob_cell_v = rwork_list
156 4 : DEALLOCATE (rwork_list)
157 4 : DEALLOCATE (work_list)
158 12 : ALLOCATE (glob_loc_list_a(npairs_tot))
159 20736 : glob_loc_list_a = glob_loc_list(1, :)
160 8 : ALLOCATE (temp_unique_list_a(npairs_tot))
161 4 : nlocal = 1
162 4 : temp_unique_list_a(1) = glob_loc_list_a(1)
163 10364 : DO ipair = 2, npairs_tot
164 10364 : IF (glob_loc_list_a(ipair - 1) /= glob_loc_list_a(ipair)) THEN
165 156 : nlocal = nlocal + 1
166 156 : temp_unique_list_a(nlocal) = glob_loc_list_a(ipair)
167 : END IF
168 : END DO
169 12 : ALLOCATE (unique_list_a(nlocal))
170 164 : unique_list_a(:) = temp_unique_list_a(:nlocal)
171 4 : DEALLOCATE (temp_unique_list_a)
172 4 : CALL timestop(handle)
173 8 : END SUBROUTINE setup_allegro_arrays
174 :
175 : ! **************************************************************************************************
176 : !> \brief ...
177 : !> \param glob_loc_list ...
178 : !> \param glob_cell_v ...
179 : !> \param glob_loc_list_a ...
180 : !> \param unique_list_a ...
181 : !> \par History
182 : !> Implementation of the allegro potential - [gtocci] 2023
183 : !> \author Gabriele Tocci - University of Zurich
184 : ! **************************************************************************************************
185 4 : SUBROUTINE destroy_allegro_arrays(glob_loc_list, glob_cell_v, glob_loc_list_a, unique_list_a)
186 : INTEGER, DIMENSION(:, :), POINTER :: glob_loc_list
187 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: glob_cell_v
188 : INTEGER, DIMENSION(:), POINTER :: glob_loc_list_a, unique_list_a
189 :
190 4 : IF (ASSOCIATED(glob_loc_list)) THEN
191 4 : DEALLOCATE (glob_loc_list)
192 : END IF
193 4 : IF (ASSOCIATED(glob_loc_list_a)) THEN
194 4 : DEALLOCATE (glob_loc_list_a)
195 : END IF
196 4 : IF (ASSOCIATED(glob_cell_v)) THEN
197 4 : DEALLOCATE (glob_cell_v)
198 : END IF
199 4 : IF (ASSOCIATED(unique_list_a)) THEN
200 4 : DEALLOCATE (unique_list_a)
201 : END IF
202 :
203 4 : END SUBROUTINE destroy_allegro_arrays
204 :
205 : ! **************************************************************************************************
206 : !> \brief ...
207 : !> \param nonbonded ...
208 : !> \param particle_set ...
209 : !> \param cell ...
210 : !> \param atomic_kind_set ...
211 : !> \param potparm ...
212 : !> \param allegro ...
213 : !> \param glob_loc_list_a ...
214 : !> \param r_last_update_pbc ...
215 : !> \param pot_allegro ...
216 : !> \param fist_nonbond_env ...
217 : !> \param unique_list_a ...
218 : !> \param para_env ...
219 : !> \param use_virial ...
220 : !> \par History
221 : !> Implementation of the allegro potential - [gtocci] 2023
222 : !> Index mapping of atoms from .xyz to Allegro config.yaml file - [mbilichenko] 2024
223 : !> \author Gabriele Tocci - University of Zurich
224 : ! **************************************************************************************************
225 4 : SUBROUTINE allegro_energy_store_force_virial(nonbonded, particle_set, cell, atomic_kind_set, &
226 : potparm, allegro, glob_loc_list_a, r_last_update_pbc, &
227 : pot_allegro, fist_nonbond_env, unique_list_a, para_env, use_virial)
228 :
229 : TYPE(fist_neighbor_type), POINTER :: nonbonded
230 : TYPE(particle_type), POINTER :: particle_set(:)
231 : TYPE(cell_type), POINTER :: cell
232 : TYPE(atomic_kind_type), POINTER :: atomic_kind_set(:)
233 : TYPE(pair_potential_pp_type), POINTER :: potparm
234 : TYPE(allegro_pot_type), POINTER :: allegro
235 : INTEGER, DIMENSION(:), POINTER :: glob_loc_list_a
236 : TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update_pbc
237 : REAL(kind=dp) :: pot_allegro
238 : TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env
239 : INTEGER, DIMENSION(:), POINTER :: unique_list_a
240 : TYPE(mp_para_env_type), POINTER :: para_env
241 : LOGICAL, INTENT(IN) :: use_virial
242 :
243 : CHARACTER(LEN=*), PARAMETER :: routineN = 'allegro_energy_store_force_virial'
244 :
245 : INTEGER :: atom_a, atom_b, atom_idx, handle, i, iat, iat_use, iend, ifirst, igrp, ikind, &
246 : ilast, ilist, ipair, istart, iunique, jkind, junique, mpair, n_atoms, n_atoms_use, &
247 : nedges, nloc_size, npairs, nunique
248 4 : INTEGER(kind=int_8), ALLOCATABLE :: atom_types(:), temp_atom_types(:)
249 4 : INTEGER(kind=int_8), ALLOCATABLE, DIMENSION(:, :) :: edge_index, t_edge_index, temp_edge_index
250 4 : INTEGER, ALLOCATABLE, DIMENSION(:) :: work_list
251 4 : INTEGER, DIMENSION(:, :), POINTER :: list, sort_list
252 4 : LOGICAL, ALLOCATABLE :: use_atom(:)
253 : REAL(kind=dp) :: drij, rab2_max, rij(3)
254 4 : REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: edge_cell_shifts, lattice, &
255 4 : new_edge_cell_shifts, pos
256 : REAL(kind=dp), DIMENSION(3) :: cell_v, cvi
257 4 : REAL(kind=dp), DIMENSION(:, :), POINTER :: atomic_energy, forces, virial
258 4 : REAL(kind=dp), DIMENSION(:, :, :), POINTER :: virial3d
259 4 : REAL(kind=sp), ALLOCATABLE, DIMENSION(:, :) :: lattice_sp, new_edge_cell_shifts_sp, &
260 4 : pos_sp
261 4 : REAL(kind=sp), DIMENSION(:, :), POINTER :: atomic_energy_sp, forces_sp
262 : TYPE(allegro_data_type), POINTER :: allegro_data
263 : TYPE(neighbor_kind_pairs_type), POINTER :: neighbor_kind_pair
264 : TYPE(pair_potential_single_type), POINTER :: pot
265 : TYPE(torch_dict_type) :: inputs, outputs
266 :
267 4 : CALL timeset(routineN, handle)
268 :
269 4 : NULLIFY (atomic_energy, forces, atomic_energy_sp, forces_sp, virial3d, virial)
270 4 : n_atoms = SIZE(particle_set)
271 12 : ALLOCATE (use_atom(n_atoms))
272 324 : use_atom = .FALSE.
273 :
274 10 : DO ikind = 1, SIZE(atomic_kind_set)
275 20 : DO jkind = 1, SIZE(atomic_kind_set)
276 10 : pot => potparm%pot(ikind, jkind)%pot
277 26 : DO i = 1, SIZE(pot%type)
278 10 : IF (pot%type(i) /= allegro_type) CYCLE
279 916 : DO iat = 1, n_atoms
280 896 : IF (particle_set(iat)%atomic_kind%kind_number == ikind .OR. &
281 714 : particle_set(iat)%atomic_kind%kind_number == jkind) use_atom(iat) = .TRUE.
282 : END DO ! iat
283 : END DO ! i
284 : END DO ! jkind
285 : END DO ! ikind
286 324 : n_atoms_use = COUNT(use_atom)
287 :
288 : ! get allegro_data to save force, virial info and to load model
289 4 : CALL fist_nonbond_env_get(fist_nonbond_env, allegro_data=allegro_data)
290 4 : IF (.NOT. ASSOCIATED(allegro_data)) THEN
291 52 : ALLOCATE (allegro_data)
292 4 : CALL fist_nonbond_env_set(fist_nonbond_env, allegro_data=allegro_data)
293 4 : NULLIFY (allegro_data%use_indices, allegro_data%force)
294 4 : CALL torch_model_load(allegro_data%model, pot%set(1)%allegro%allegro_file_name)
295 4 : CALL torch_model_freeze(allegro_data%model)
296 : END IF
297 4 : IF (ASSOCIATED(allegro_data%force)) THEN
298 0 : IF (SIZE(allegro_data%force, 2) /= n_atoms_use) THEN
299 0 : DEALLOCATE (allegro_data%force, allegro_data%use_indices)
300 : END IF
301 : END IF
302 4 : IF (.NOT. ASSOCIATED(allegro_data%force)) THEN
303 12 : ALLOCATE (allegro_data%force(3, n_atoms_use))
304 12 : ALLOCATE (allegro_data%use_indices(n_atoms_use))
305 : END IF
306 :
307 : iat_use = 0
308 324 : DO iat = 1, n_atoms_use
309 324 : IF (use_atom(iat)) THEN
310 320 : iat_use = iat_use + 1
311 320 : allegro_data%use_indices(iat_use) = iat
312 : END IF
313 : END DO
314 :
315 4 : nedges = 0
316 :
317 12 : ALLOCATE (edge_index(2, SIZE(glob_loc_list_a)))
318 12 : ALLOCATE (edge_cell_shifts(3, SIZE(glob_loc_list_a)))
319 12 : ALLOCATE (temp_atom_types(SIZE(glob_loc_list_a)))
320 :
321 112 : DO ilist = 1, nonbonded%nlists
322 108 : neighbor_kind_pair => nonbonded%neighbor_kind_pairs(ilist)
323 108 : npairs = neighbor_kind_pair%npairs
324 108 : IF (npairs == 0) CYCLE
325 258 : Kind_Group_Loop_Allegro: DO igrp = 1, neighbor_kind_pair%ngrp_kind
326 169 : istart = neighbor_kind_pair%grp_kind_start(igrp)
327 169 : iend = neighbor_kind_pair%grp_kind_end(igrp)
328 169 : ikind = neighbor_kind_pair%ij_kind(1, igrp)
329 169 : jkind = neighbor_kind_pair%ij_kind(2, igrp)
330 169 : list => neighbor_kind_pair%list
331 676 : cvi = neighbor_kind_pair%cell_vector
332 169 : pot => potparm%pot(ikind, jkind)%pot
333 446 : DO i = 1, SIZE(pot%type)
334 169 : IF (pot%type(i) /= allegro_type) CYCLE
335 169 : rab2_max = pot%set(i)%allegro%rcutsq
336 2197 : cell_v = MATMUL(cell%hmat, cvi)
337 169 : pot => potparm%pot(ikind, jkind)%pot
338 169 : allegro => pot%set(i)%allegro
339 169 : npairs = iend - istart + 1
340 338 : IF (npairs /= 0) THEN
341 845 : ALLOCATE (sort_list(2, npairs), work_list(npairs))
342 62353 : sort_list = list(:, istart:iend)
343 : ! Sort the list of neighbors, this increases the efficiency for single
344 : ! potential contributions
345 169 : CALL sort(sort_list(1, :), npairs, work_list)
346 10533 : DO ipair = 1, npairs
347 10533 : work_list(ipair) = sort_list(2, work_list(ipair))
348 : END DO
349 10533 : sort_list(2, :) = work_list
350 : ! find number of unique elements of array index 1
351 : nunique = 1
352 10364 : DO ipair = 1, npairs - 1
353 10364 : IF (sort_list(1, ipair + 1) /= sort_list(1, ipair)) nunique = nunique + 1
354 : END DO
355 169 : ipair = 1
356 169 : junique = sort_list(1, ipair)
357 169 : ifirst = 1
358 1538 : DO iunique = 1, nunique
359 1369 : atom_a = junique
360 1369 : IF (glob_loc_list_a(ifirst) > atom_a) CYCLE
361 360440 : DO mpair = ifirst, SIZE(glob_loc_list_a)
362 360440 : IF (glob_loc_list_a(mpair) == atom_a) EXIT
363 : END DO
364 106529 : ifirst = mpair
365 106529 : DO mpair = ifirst, SIZE(glob_loc_list_a)
366 106529 : IF (glob_loc_list_a(mpair) /= atom_a) EXIT
367 : END DO
368 1369 : ilast = mpair - 1
369 1369 : nloc_size = 0
370 1369 : IF (ifirst /= 0) nloc_size = ilast - ifirst + 1
371 11733 : DO WHILE (ipair <= npairs)
372 11564 : IF (sort_list(1, ipair) /= junique) EXIT
373 10364 : atom_b = sort_list(2, ipair)
374 41456 : rij(:) = r_last_update_pbc(atom_b)%r(:) - r_last_update_pbc(atom_a)%r(:) + cell_v
375 41456 : drij = DOT_PRODUCT(rij, rij)
376 10364 : ipair = ipair + 1
377 11733 : IF (drij <= rab2_max) THEN
378 5998 : nedges = nedges + 1
379 17994 : edge_index(:, nedges) = [atom_a - 1, atom_b - 1]
380 23992 : edge_cell_shifts(:, nedges) = cvi
381 : END IF
382 : END DO
383 1369 : ifirst = ilast + 1
384 1538 : IF (ipair <= npairs) junique = sort_list(1, ipair)
385 : END DO
386 169 : DEALLOCATE (sort_list, work_list)
387 : END IF
388 : END DO
389 : END DO Kind_Group_Loop_Allegro
390 : END DO
391 :
392 4 : allegro => pot%set(1)%allegro
393 :
394 12 : ALLOCATE (temp_edge_index(2, nedges))
395 17998 : temp_edge_index(:, :) = edge_index(:, :nedges)
396 12 : ALLOCATE (new_edge_cell_shifts(3, nedges))
397 23996 : new_edge_cell_shifts(:, :) = edge_cell_shifts(:, :nedges)
398 4 : DEALLOCATE (edge_cell_shifts)
399 :
400 8 : ALLOCATE (t_edge_index(nedges, 2))
401 :
402 12008 : t_edge_index(:, :) = TRANSPOSE(temp_edge_index)
403 4 : DEALLOCATE (temp_edge_index, edge_index)
404 4 : ALLOCATE (lattice(3, 3), lattice_sp(3, 3))
405 52 : lattice(:, :) = cell%hmat/pot%set(1)%allegro%unit_cell_val
406 52 : lattice_sp(:, :) = REAL(lattice, kind=sp)
407 4 : iat_use = 0
408 20 : ALLOCATE (pos(3, n_atoms_use), atom_types(n_atoms_use))
409 324 : DO iat = 1, n_atoms_use
410 320 : IF (.NOT. use_atom(iat)) CYCLE
411 320 : iat_use = iat_use + 1
412 : ! Find index of the element based on its position in config.yaml file to have correct mapping
413 1024 : DO i = 1, SIZE(allegro%type_names_torch)
414 1024 : IF (particle_set(iat)%atomic_kind%element_symbol == allegro%type_names_torch(i)) THEN
415 320 : atom_idx = i - 1
416 : END IF
417 : END DO
418 320 : atom_types(iat_use) = atom_idx
419 1284 : pos(:, iat) = r_last_update_pbc(iat)%r(:)/allegro%unit_coords_val
420 : END DO
421 :
422 4 : CALL torch_dict_create(inputs)
423 :
424 4 : IF (allegro%do_allegro_sp) THEN
425 10 : ALLOCATE (new_edge_cell_shifts_sp(3, nedges), pos_sp(3, n_atoms_use))
426 19898 : new_edge_cell_shifts_sp(:, :) = REAL(new_edge_cell_shifts(:, :), kind=sp)
427 770 : pos_sp(:, :) = REAL(pos(:, :), kind=sp)
428 2 : DEALLOCATE (pos, new_edge_cell_shifts)
429 2 : CALL torch_dict_insert(inputs, "pos", pos_sp)
430 2 : CALL torch_dict_insert(inputs, "edge_cell_shift", new_edge_cell_shifts_sp)
431 2 : CALL torch_dict_insert(inputs, "cell", lattice_sp)
432 : ELSE
433 2 : CALL torch_dict_insert(inputs, "pos", pos)
434 2 : CALL torch_dict_insert(inputs, "edge_cell_shift", new_edge_cell_shifts)
435 2 : CALL torch_dict_insert(inputs, "cell", lattice)
436 : END IF
437 4 : CALL torch_dict_insert(inputs, "edge_index", t_edge_index)
438 4 : CALL torch_dict_insert(inputs, "atom_types", atom_types)
439 4 : CALL torch_dict_create(outputs)
440 4 : CALL torch_model_eval(allegro_data%model, inputs, outputs)
441 4 : pot_allegro = 0.0_dp
442 :
443 4 : IF (allegro%do_allegro_sp) THEN
444 2 : CALL torch_dict_get(outputs, "atomic_energy", atomic_energy_sp)
445 2 : CALL torch_dict_get(outputs, "forces", forces_sp)
446 2 : IF (use_virial) THEN
447 0 : ALLOCATE (virial(3, 3))
448 0 : CALL torch_dict_get(outputs, "virial", virial3d)
449 0 : virial = RESHAPE(virial3d, (/3, 3/))
450 0 : allegro_data%virial(:, :) = virial(:, :)*allegro%unit_energy_val
451 0 : DEALLOCATE (virial, virial3d)
452 : END IF
453 770 : allegro_data%force(:, :) = REAL(forces_sp(:, :), kind=dp)*allegro%unit_forces_val
454 98 : DO iat_use = 1, SIZE(unique_list_a)
455 96 : i = unique_list_a(iat_use)
456 98 : pot_allegro = pot_allegro + REAL(atomic_energy_sp(1, i), kind=dp)*allegro%unit_energy_val
457 : END DO
458 2 : DEALLOCATE (forces_sp, atomic_energy_sp, new_edge_cell_shifts_sp, pos_sp)
459 : ELSE
460 2 : CALL torch_dict_get(outputs, "atomic_energy", atomic_energy)
461 2 : CALL torch_dict_get(outputs, "forces", forces)
462 2 : IF (use_virial) THEN
463 0 : ALLOCATE (virial(3, 3))
464 0 : CALL torch_dict_get(outputs, "virial", virial3d)
465 0 : virial = RESHAPE(virial3d, (/3, 3/))
466 0 : allegro_data%virial(:, :) = virial(:, :)*allegro%unit_energy_val
467 0 : DEALLOCATE (virial, virial3d)
468 : END IF
469 1026 : allegro_data%force(:, :) = forces(:, :)*allegro%unit_forces_val
470 66 : DO iat_use = 1, SIZE(unique_list_a)
471 64 : i = unique_list_a(iat_use)
472 66 : pot_allegro = pot_allegro + atomic_energy(1, i)*allegro%unit_energy_val
473 : END DO
474 2 : DEALLOCATE (forces, atomic_energy, pos, new_edge_cell_shifts)
475 : END IF
476 :
477 4 : CALL torch_dict_release(inputs)
478 4 : CALL torch_dict_release(outputs)
479 :
480 4 : DEALLOCATE (t_edge_index, atom_types)
481 :
482 4 : IF (use_virial) allegro_data%virial(:, :) = allegro_data%virial/REAL(para_env%num_pe, dp)
483 4 : CALL timestop(handle)
484 8 : END SUBROUTINE allegro_energy_store_force_virial
485 :
486 : ! **************************************************************************************************
487 : !> \brief ...
488 : !> \param fist_nonbond_env ...
489 : !> \param f_nonbond ...
490 : !> \param pv_nonbond ...
491 : !> \param use_virial ...
492 : ! **************************************************************************************************
493 4 : SUBROUTINE allegro_add_force_virial(fist_nonbond_env, f_nonbond, pv_nonbond, use_virial)
494 :
495 : TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env
496 : REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: f_nonbond, pv_nonbond
497 : LOGICAL, INTENT(IN) :: use_virial
498 :
499 : INTEGER :: iat, iat_use
500 : TYPE(allegro_data_type), POINTER :: allegro_data
501 :
502 4 : CALL fist_nonbond_env_get(fist_nonbond_env, allegro_data=allegro_data)
503 :
504 4 : IF (use_virial) THEN
505 0 : pv_nonbond = pv_nonbond + allegro_data%virial
506 : END IF
507 :
508 324 : DO iat_use = 1, SIZE(allegro_data%use_indices)
509 320 : iat = allegro_data%use_indices(iat_use)
510 320 : CPASSERT(iat >= 1 .AND. iat <= SIZE(f_nonbond, 2))
511 1284 : f_nonbond(1:3, iat) = f_nonbond(1:3, iat) + allegro_data%force(1:3, iat_use)
512 : END DO
513 :
514 4 : END SUBROUTINE allegro_add_force_virial
515 : END MODULE manybody_allegro
516 :
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