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fist_nonbond_env_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!> \par History
10!> none
11!> \author HAF
12! **************************************************************************************************
13MODULE fist_nonbond_env_types
14 USE ace_wrapper, ONLY: ace_model_release,&
15 ace_model_type
16 USE atomic_kind_types, ONLY: atomic_kind_type
17 USE cell_types, ONLY: cell_release,&
18 cell_type
19 USE deepmd_wrapper, ONLY: deepmd_model_release,&
20 deepmd_model_type
21 USE fist_neighbor_list_types, ONLY: fist_neighbor_deallocate,&
22 fist_neighbor_type
23 USE kinds, ONLY: default_string_length,&
24 dp
25 USE pair_potential_types, ONLY: &
26 ace_type, allegro_type, gal21_type, gal_type, nequip_type, pair_potential_pp_release, &
27 pair_potential_pp_type, siepmann_type, tersoff_type
28 USE torch_api, ONLY: torch_model_release,&
29 torch_model_type
30#include "./base/base_uses.f90"
31
32 IMPLICIT NONE
33 PRIVATE
34
35 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'fist_nonbond_env_types'
36 PUBLIC :: fist_nonbond_env_type, fist_nonbond_env_set, &
37 fist_nonbond_env_get, fist_nonbond_env_create, &
38 fist_nonbond_env_release, pos_type, eam_type, &
39 nequip_data_type, &
40 deepmd_data_type, ace_data_type
41
42! **************************************************************************************************
43 TYPE pos_type
44 REAL(kind=dp) :: r(3) = 0.0_dp
45 END TYPE pos_type
46
47 TYPE eam_type
48 REAL(kind=dp) :: f_embed = 0.0_dp
49 REAL(kind=dp) :: rho = 0.0_dp
50 END TYPE eam_type
51
52 TYPE nequip_data_type
53 INTEGER, POINTER :: use_indices(:) => null()
54 REAL(kind=dp), POINTER :: force(:, :) => null()
55 REAL(kind=dp) :: virial(3, 3) = 0.0_dp
56 TYPE(torch_model_type) :: model
57 END TYPE nequip_data_type
58
59 TYPE deepmd_data_type
60 INTEGER, POINTER :: use_indices(:) => null()
61 REAL(kind=dp), POINTER :: force(:, :) => null()
62 REAL(kind=dp) :: virial(3, 3) = 0.0_dp
63 TYPE(deepmd_model_type) :: model
64 END TYPE deepmd_data_type
65
66 TYPE ace_data_type
67 INTEGER, ALLOCATABLE :: use_indices(:)
68 INTEGER, ALLOCATABLE :: inverse_index_map(:)
69 INTEGER :: natom = 0
70 INTEGER :: nghost = 0
71 INTEGER :: refupdate = 0
72 INTEGER :: nei = 0
73 INTEGER, ALLOCATABLE :: uctype(:)
74 INTEGER, ALLOCATABLE :: attype(:)
75 INTEGER, ALLOCATABLE :: origin(:)
76 INTEGER, ALLOCATABLE :: shift(:, :)
77 INTEGER, ALLOCATABLE :: neiat(:)
78 INTEGER, ALLOCATABLE :: nlist(:)
79 REAL(kind=dp), ALLOCATABLE :: force(:, :)
80 REAL(kind=dp), ALLOCATABLE :: atpos(:, :)
81 REAL(kind=dp) :: virial(3, 3) = 0.0_dp
82 TYPE(ace_model_type) :: model
83 END TYPE ace_data_type
84
85! **************************************************************************************************
86 TYPE fist_nonbond_env_type
87 INTEGER :: natom_types = -1
88 INTEGER :: counter = -1
89 INTEGER :: last_update = -1
90 INTEGER :: num_update = -1
91 LOGICAL :: do_nonbonded = .false.
92 LOGICAL :: do_electrostatics = .false.
93 LOGICAL :: shift_cutoff = .false.
94 CHARACTER(len=default_string_length) :: unit_type = ""
95 REAL(kind=dp) :: lup = 0.0_dp
96 REAL(kind=dp) :: aup = 0.0_dp
97 REAL(kind=dp) :: ei_scale14 = 0.0_dp
98 REAL(kind=dp) :: vdw_scale14 = 0.0_dp
99 REAL(kind=dp) :: long_range_correction = 0.0_dp
100 REAL(kind=dp), DIMENSION(:, :), POINTER :: rlist_cut => null()
101 REAL(kind=dp), DIMENSION(:, :), POINTER :: rlist_lowsq => null()
102 REAL(kind=dp), DIMENSION(:, :), POINTER :: ij_kind_full_fac => null()
103 REAL(kind=dp), DIMENSION(:), POINTER :: charges => null()
104 TYPE(fist_neighbor_type), POINTER :: nonbonded => null()
105 TYPE(pair_potential_pp_type), POINTER :: potparm14 => null()
106 TYPE(pair_potential_pp_type), POINTER :: potparm => null()
107 TYPE(cell_type), POINTER :: cell_last_update => null()
108 TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update => null()
109 TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update_pbc => null()
110 TYPE(pos_type), DIMENSION(:), POINTER :: rshell_last_update_pbc => null()
111 TYPE(pos_type), DIMENSION(:), POINTER :: rcore_last_update_pbc => null()
112 TYPE(eam_type), DIMENSION(:), POINTER :: eam_data => null()
113 TYPE(deepmd_data_type), POINTER :: deepmd_data => null()
114 TYPE(ace_data_type), POINTER :: ace_data => null()
115 TYPE(nequip_data_type), POINTER :: nequip_data => null()
116 END TYPE fist_nonbond_env_type
117
118CONTAINS
119
120! **************************************************************************************************
121!> \brief sets a fist_nonbond_env
122!> \param fist_nonbond_env the object to create
123!> \param potparm14 ...
124!> \param potparm ...
125!> \param nonbonded ...
126!> \param rlist_cut ...
127!> \param rlist_lowsq ...
128!> \param aup ...
129!> \param lup ...
130!> \param ei_scale14 ...
131!> \param vdw_scale14 ...
132!> \param shift_cutoff ...
133!> \param do_electrostatics ...
134!> \param r_last_update ...
135!> \param r_last_update_pbc ...
136!> \param rshell_last_update_pbc ...
137!> \param rcore_last_update_pbc ...
138!> \param cell_last_update ...
139!> \param num_update ...
140!> \param last_update ...
141!> \param counter ...
142!> \param natom_types ...
143!> \param long_range_correction ...
144!> \param ij_kind_full_fac ...
145!> \param eam_data ...
146!> \param nequip_data ...
147!> \param deepmd_data ...
148!> \param ace_data ...
149!> \param charges ...
150!> \par History
151!> 12.2002 created [fawzi]
152!> \author Fawzi Mohamed
153! **************************************************************************************************
154 SUBROUTINE fist_nonbond_env_get(fist_nonbond_env, potparm14, potparm, &
155 nonbonded, rlist_cut, rlist_lowsq, aup, lup, ei_scale14, vdw_scale14, &
156 shift_cutoff, do_electrostatics, r_last_update, r_last_update_pbc, rshell_last_update_pbc, &
157 rcore_last_update_pbc, cell_last_update, num_update, last_update, &
158 counter, natom_types, long_range_correction, ij_kind_full_fac, eam_data, &
159 nequip_data, deepmd_data, ace_data, charges)
160
161 TYPE(fist_nonbond_env_type), INTENT(IN) :: fist_nonbond_env
162 TYPE(pair_potential_pp_type), OPTIONAL, POINTER :: potparm14, potparm
163 TYPE(fist_neighbor_type), OPTIONAL, POINTER :: nonbonded
164 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: rlist_cut, rlist_lowsq
165 REAL(kind=dp), OPTIONAL :: aup, lup, ei_scale14, vdw_scale14
166 LOGICAL, INTENT(OUT), OPTIONAL :: shift_cutoff, do_electrostatics
167 TYPE(pos_type), DIMENSION(:), OPTIONAL, POINTER :: r_last_update, r_last_update_pbc, &
168 rshell_last_update_pbc, &
169 rcore_last_update_pbc
170 TYPE(cell_type), OPTIONAL, POINTER :: cell_last_update
171 INTEGER, OPTIONAL :: num_update, last_update, counter, &
172 natom_types
173 REAL(kind=dp), OPTIONAL :: long_range_correction
174 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: ij_kind_full_fac
175 TYPE(eam_type), DIMENSION(:), OPTIONAL, POINTER :: eam_data
176 TYPE(nequip_data_type), OPTIONAL, POINTER :: nequip_data
177 TYPE(deepmd_data_type), OPTIONAL, POINTER :: deepmd_data
178 TYPE(ace_data_type), OPTIONAL, POINTER :: ace_data
179 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: charges
180
181 IF (PRESENT(charges)) charges => fist_nonbond_env%charges
182 IF (PRESENT(potparm14)) potparm14 => fist_nonbond_env%potparm14
183 IF (PRESENT(eam_data)) eam_data => fist_nonbond_env%eam_data
184 IF (PRESENT(nequip_data)) nequip_data => fist_nonbond_env%nequip_data
185 IF (PRESENT(deepmd_data)) deepmd_data => fist_nonbond_env%deepmd_data
186 IF (PRESENT(ace_data)) ace_data => fist_nonbond_env%ace_data
187 IF (PRESENT(potparm)) potparm => fist_nonbond_env%potparm
188 IF (PRESENT(rlist_cut)) rlist_cut => fist_nonbond_env%rlist_cut
189 IF (PRESENT(rlist_lowsq)) rlist_lowsq => fist_nonbond_env%rlist_lowsq
190 IF (PRESENT(ij_kind_full_fac)) ij_kind_full_fac => fist_nonbond_env%ij_kind_full_fac
191 IF (PRESENT(nonbonded)) nonbonded => fist_nonbond_env%nonbonded
192 IF (PRESENT(r_last_update)) &
193 r_last_update => fist_nonbond_env%r_last_update
194 IF (PRESENT(r_last_update_pbc)) &
195 r_last_update_pbc => fist_nonbond_env%r_last_update_pbc
196 IF (PRESENT(rshell_last_update_pbc)) &
197 rshell_last_update_pbc => fist_nonbond_env%rshell_last_update_pbc
198 IF (PRESENT(rcore_last_update_pbc)) &
199 rcore_last_update_pbc => fist_nonbond_env%rcore_last_update_pbc
200 IF (PRESENT(cell_last_update)) &
201 cell_last_update => fist_nonbond_env%cell_last_update
202 IF (PRESENT(lup)) lup = fist_nonbond_env%lup
203 IF (PRESENT(aup)) aup = fist_nonbond_env%aup
204 IF (PRESENT(ei_scale14)) ei_scale14 = fist_nonbond_env%ei_scale14
205 IF (PRESENT(vdw_scale14)) vdw_scale14 = fist_nonbond_env%vdw_scale14
206 IF (PRESENT(shift_cutoff)) &
207 shift_cutoff = fist_nonbond_env%shift_cutoff
208 IF (PRESENT(do_electrostatics)) do_electrostatics = fist_nonbond_env%do_electrostatics
209 IF (PRESENT(natom_types)) natom_types = fist_nonbond_env%natom_types
210 IF (PRESENT(counter)) counter = fist_nonbond_env%counter
211 IF (PRESENT(last_update)) last_update = fist_nonbond_env%last_update
212 IF (PRESENT(num_update)) num_update = fist_nonbond_env%num_update
213 IF (PRESENT(long_range_correction)) &
214 long_range_correction = fist_nonbond_env%long_range_correction
215 END SUBROUTINE fist_nonbond_env_get
216
217! **************************************************************************************************
218!> \brief sets a fist_nonbond_env
219!> \param fist_nonbond_env the object to create
220!> \param potparm14 ...
221!> \param potparm ...
222!> \param rlist_cut ...
223!> \param rlist_lowsq ...
224!> \param nonbonded ...
225!> \param aup ...
226!> \param lup ...
227!> \param ei_scale14 ...
228!> \param vdw_scale14 ...
229!> \param shift_cutoff ...
230!> \param do_electrostatics ...
231!> \param r_last_update ...
232!> \param r_last_update_pbc ...
233!> \param rshell_last_update_pbc ...
234!> \param rcore_last_update_pbc ...
235!> \param cell_last_update ...
236!> \param num_update ...
237!> \param last_update ...
238!> \param counter ...
239!> \param natom_types ...
240!> \param long_range_correction ...
241!> \param eam_data ...
242!> \param nequip_data ...
243!> \param deepmd_data ...
244!> \param ace_data ...
245!> \param charges ...
246!> \par History
247!> 12.2002 created [fawzi]
248!> \author Fawzi Mohamed
249! **************************************************************************************************
250 SUBROUTINE fist_nonbond_env_set(fist_nonbond_env, potparm14, potparm, &
251 rlist_cut, rlist_lowsq, nonbonded, aup, lup, ei_scale14, vdw_scale14, &
252 shift_cutoff, do_electrostatics, r_last_update, r_last_update_pbc, rshell_last_update_pbc, &
253 rcore_last_update_pbc, cell_last_update, num_update, last_update, &
254 counter, natom_types, long_range_correction, eam_data, &
255 nequip_data, deepmd_data, ace_data, charges)
256
257 TYPE(fist_nonbond_env_type), INTENT(INOUT) :: fist_nonbond_env
258 TYPE(pair_potential_pp_type), OPTIONAL, POINTER :: potparm14, potparm
259 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: rlist_cut, rlist_lowsq
260 TYPE(fist_neighbor_type), OPTIONAL, POINTER :: nonbonded
261 REAL(kind=dp), OPTIONAL :: aup, lup, ei_scale14, vdw_scale14
262 LOGICAL, INTENT(IN), OPTIONAL :: shift_cutoff, do_electrostatics
263 TYPE(pos_type), DIMENSION(:), OPTIONAL, POINTER :: r_last_update, r_last_update_pbc, &
264 rshell_last_update_pbc, &
265 rcore_last_update_pbc
266 TYPE(cell_type), OPTIONAL, POINTER :: cell_last_update
267 INTEGER, OPTIONAL :: num_update, last_update, counter, &
268 natom_types
269 REAL(kind=dp), OPTIONAL :: long_range_correction
270 TYPE(eam_type), DIMENSION(:), OPTIONAL, POINTER :: eam_data
271 TYPE(nequip_data_type), OPTIONAL, POINTER :: nequip_data
272 TYPE(deepmd_data_type), OPTIONAL, POINTER :: deepmd_data
273 TYPE(ace_data_type), OPTIONAL, POINTER :: ace_data
274 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: charges
275
276 IF (PRESENT(potparm14)) fist_nonbond_env%potparm14 => potparm14
277 IF (PRESENT(eam_data)) fist_nonbond_env%eam_data => eam_data
278 IF (PRESENT(nequip_data)) fist_nonbond_env%nequip_data => nequip_data
279 IF (PRESENT(deepmd_data)) fist_nonbond_env%deepmd_data => deepmd_data
280 IF (PRESENT(ace_data)) fist_nonbond_env%ace_data => ace_data
281 IF (PRESENT(potparm)) fist_nonbond_env%potparm => potparm
282 IF (PRESENT(rlist_cut)) fist_nonbond_env%rlist_cut => rlist_cut
283 IF (PRESENT(charges)) fist_nonbond_env%charges => charges
284 IF (PRESENT(rlist_lowsq)) fist_nonbond_env%rlist_lowsq => rlist_lowsq
285 IF (PRESENT(nonbonded)) fist_nonbond_env%nonbonded => nonbonded
286 IF (PRESENT(r_last_update)) &
287 fist_nonbond_env%r_last_update => r_last_update
288 IF (PRESENT(r_last_update_pbc)) &
289 fist_nonbond_env%r_last_update_pbc => r_last_update_pbc
290 IF (PRESENT(rshell_last_update_pbc)) &
291 fist_nonbond_env%rshell_last_update_pbc => rshell_last_update_pbc
292 IF (PRESENT(rcore_last_update_pbc)) &
293 fist_nonbond_env%rcore_last_update_pbc => rcore_last_update_pbc
294 IF (PRESENT(cell_last_update)) &
295 fist_nonbond_env%cell_last_update => cell_last_update
296 IF (PRESENT(lup)) fist_nonbond_env%lup = lup
297 IF (PRESENT(aup)) fist_nonbond_env%aup = aup
298 IF (PRESENT(ei_scale14)) fist_nonbond_env%ei_scale14 = ei_scale14
299 IF (PRESENT(vdw_scale14)) fist_nonbond_env%vdw_scale14 = vdw_scale14
300 IF (PRESENT(shift_cutoff)) &
301 fist_nonbond_env%shift_cutoff = shift_cutoff
302 IF (PRESENT(do_electrostatics)) fist_nonbond_env%do_electrostatics = do_electrostatics
303 IF (PRESENT(natom_types)) fist_nonbond_env%natom_types = natom_types
304 IF (PRESENT(counter)) fist_nonbond_env%counter = counter
305 IF (PRESENT(last_update)) fist_nonbond_env%last_update = last_update
306 IF (PRESENT(num_update)) fist_nonbond_env%num_update = num_update
307 IF (PRESENT(long_range_correction)) &
308 fist_nonbond_env%long_range_correction = long_range_correction
309 END SUBROUTINE fist_nonbond_env_set
310
311! **************************************************************************************************
312!> \brief allocates and intitializes a fist_nonbond_env
313!> \param fist_nonbond_env the object to create
314!> \param atomic_kind_set ...
315!> \param potparm14 ...
316!> \param potparm ...
317!> \param do_nonbonded ...
318!> \param do_electrostatics ...
319!> \param verlet_skin ...
320!> \param ewald_rcut ...
321!> \param ei_scale14 ...
322!> \param vdw_scale14 ...
323!> \param shift_cutoff ...
324!> \par History
325!> 12.2002 created [fawzi]
326!> \author Fawzi Mohamed
327! **************************************************************************************************
328 SUBROUTINE fist_nonbond_env_create(fist_nonbond_env, atomic_kind_set, &
329 potparm14, potparm, do_nonbonded, do_electrostatics, verlet_skin, ewald_rcut, &
330 ei_scale14, vdw_scale14, shift_cutoff)
331 TYPE(fist_nonbond_env_type), INTENT(OUT) :: fist_nonbond_env
332 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
333 TYPE(pair_potential_pp_type), OPTIONAL, POINTER :: potparm14, potparm
334 LOGICAL, INTENT(IN) :: do_nonbonded, do_electrostatics
335 REAL(kind=dp), INTENT(IN) :: verlet_skin, ewald_rcut, ei_scale14, &
336 vdw_scale14
337 LOGICAL, INTENT(IN) :: shift_cutoff
338
339 NULLIFY (fist_nonbond_env%potparm14)
340 NULLIFY (fist_nonbond_env%potparm)
341 NULLIFY (fist_nonbond_env%rlist_cut)
342 NULLIFY (fist_nonbond_env%rlist_lowsq)
343 NULLIFY (fist_nonbond_env%ij_kind_full_fac)
344 NULLIFY (fist_nonbond_env%nonbonded)
345 NULLIFY (fist_nonbond_env%cell_last_update)
346 NULLIFY (fist_nonbond_env%r_last_update)
347 NULLIFY (fist_nonbond_env%r_last_update_pbc)
348 NULLIFY (fist_nonbond_env%rshell_last_update_pbc)
349 NULLIFY (fist_nonbond_env%rcore_last_update_pbc)
350 NULLIFY (fist_nonbond_env%eam_data)
351 NULLIFY (fist_nonbond_env%nequip_data)
352 NULLIFY (fist_nonbond_env%deepmd_data)
353 NULLIFY (fist_nonbond_env%ace_data)
354 NULLIFY (fist_nonbond_env%charges)
355 CALL init_fist_nonbond_env(fist_nonbond_env, atomic_kind_set, potparm14, &
356 potparm, do_nonbonded, do_electrostatics, verlet_skin, ewald_rcut, ei_scale14, &
357 vdw_scale14, shift_cutoff)
358 END SUBROUTINE fist_nonbond_env_create
359
360! **************************************************************************************************
361!> \brief Purpose: Initialise the FIST nonbond environment.
362!> \param fist_nonbond_env the object to create
363!> \param atomic_kind_set ...
364!> \param potparm14 ...
365!> \param potparm ...
366!> \param do_nonbonded ...
367!> \param do_electrostatics ...
368!> \param verlet_skin ...
369!> \param ewald_rcut ...
370!> \param ei_scale14 ...
371!> \param vdw_scale14 ...
372!> \param shift_cutoff ...
373! **************************************************************************************************
374 SUBROUTINE init_fist_nonbond_env(fist_nonbond_env, atomic_kind_set, &
375 potparm14, potparm, do_nonbonded, do_electrostatics, verlet_skin, ewald_rcut, ei_scale14, &
376 vdw_scale14, shift_cutoff)
377
378 TYPE(fist_nonbond_env_type), INTENT(INOUT) :: fist_nonbond_env
379 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
380 TYPE(pair_potential_pp_type), OPTIONAL, POINTER :: potparm14, potparm
381 LOGICAL, INTENT(IN) :: do_nonbonded, do_electrostatics
382 REAL(kind=dp), INTENT(IN) :: verlet_skin, ewald_rcut, ei_scale14, &
383 vdw_scale14
384 LOGICAL, INTENT(IN) :: shift_cutoff
385
386 INTEGER :: idim, jdim, natom_types
387 LOGICAL :: check, use_potparm, use_potparm14
388 REAL(kind=dp) :: fac, rcut, rlow
389
390 use_potparm14 = PRESENT(potparm14)
391 IF (use_potparm14) use_potparm14 = use_potparm14 .OR. ASSOCIATED(potparm14)
392 use_potparm = PRESENT(potparm)
393 IF (use_potparm) use_potparm = use_potparm .OR. ASSOCIATED(potparm)
394 NULLIFY (fist_nonbond_env%nonbonded)
395 NULLIFY (fist_nonbond_env%r_last_update)
396 NULLIFY (fist_nonbond_env%r_last_update_pbc)
397 NULLIFY (fist_nonbond_env%rshell_last_update_pbc)
398 NULLIFY (fist_nonbond_env%rcore_last_update_pbc)
399 NULLIFY (fist_nonbond_env%cell_last_update)
400 NULLIFY (fist_nonbond_env%rlist_cut)
401 NULLIFY (fist_nonbond_env%rlist_lowsq)
402 NULLIFY (fist_nonbond_env%ij_kind_full_fac)
403 fist_nonbond_env%unit_type = "ANGSTROM"
404 fist_nonbond_env%do_nonbonded = do_nonbonded
405 fist_nonbond_env%do_electrostatics = do_electrostatics
406 fist_nonbond_env%lup = 0
407 fist_nonbond_env%aup = 0
408 fist_nonbond_env%ei_scale14 = ei_scale14
409 fist_nonbond_env%vdw_scale14 = vdw_scale14
410 fist_nonbond_env%shift_cutoff = shift_cutoff
411 fist_nonbond_env%counter = 0
412 fist_nonbond_env%last_update = 0
413 fist_nonbond_env%num_update = 0
414 fist_nonbond_env%long_range_correction = 0
415 IF (do_nonbonded) THEN
416 natom_types = 1
417 ! Determine size of kind arrays
418 natom_types = SIZE(atomic_kind_set)
419 IF (use_potparm14) THEN
420 check = (SIZE(potparm14%pot, 1) == natom_types)
421 cpassert(check)
422 END IF
423 IF (use_potparm) THEN
424 check = (SIZE(potparm%pot, 1) == natom_types)
425 cpassert(check)
426 END IF
427 ALLOCATE (fist_nonbond_env%rlist_cut(natom_types, natom_types))
428 ALLOCATE (fist_nonbond_env%rlist_lowsq(natom_types, natom_types))
429 ALLOCATE (fist_nonbond_env%ij_kind_full_fac(natom_types, natom_types))
430 fist_nonbond_env%ij_kind_full_fac = 1.0_dp
431 DO idim = 1, natom_types
432 DO jdim = idim, natom_types
433 IF ((use_potparm) .OR. (use_potparm14)) THEN
434 IF (use_potparm) THEN
435 rcut = sqrt(potparm%pot(idim, jdim)%pot%rcutsq)
436 fac = potparm%pot(idim, jdim)%pot%spl_f%rscale(1)
437 rlow = fac/(potparm%pot(idim, jdim)%pot%pair_spline_data(1)%spline_data%xn)
438 ELSE
439 rcut = sqrt(potparm14%pot(idim, jdim)%pot%rcutsq)
440 fac = potparm14%pot(idim, jdim)%pot%spl_f%rscale(1)
441 rlow = fac/(potparm14%pot(idim, jdim)%pot%pair_spline_data(1)%spline_data%xn)
442 END IF
443 ! Warning: rlist_rcut should only be used by the neighbor list
444 ! algorithm. It is not the cutoff for the evaluation of the
445 ! interactions because rlist_rcut includes the Verlet skin.
446 rcut = max(rcut, ewald_rcut) + verlet_skin
447 fist_nonbond_env%rlist_cut(idim, jdim) = rcut
448 fist_nonbond_env%rlist_cut(jdim, idim) = rcut
449 rlow = rlow*(1.06_dp)**2 ! 1.06_dp in order to have 1/2 Emax_spline
450 fist_nonbond_env%rlist_lowsq(idim, jdim) = rlow
451 fist_nonbond_env%rlist_lowsq(jdim, idim) = rlow
452 ! In case of manybody potential the neighbor list will be full.
453 ! This means that for each atom pair (a,b) of the current types,
454 ! atom a is in the neighbor list of b and b is in the neighbor
455 ! list of a. ij_kind_full_fac is used to correct for the double
456 ! counting in the conventional pair potentials cause by this
457 ! situation.
458 IF (any(potparm%pot(idim, jdim)%pot%type == tersoff_type)) THEN
459 ! TODO: what if 14 is not of tersoff type while the normal
460 ! nonbond is? (or the reverse). We'd better impose
461 ! consistency.
462 fist_nonbond_env%ij_kind_full_fac(idim, jdim) = 0.5_dp
463 fist_nonbond_env%ij_kind_full_fac(idim, jdim) = 0.5_dp
464 END IF
465 IF (any(potparm%pot(idim, jdim)%pot%type == siepmann_type)) THEN
466 ! TODO:see tersoff_type
467 fist_nonbond_env%ij_kind_full_fac(idim, jdim) = 0.5_dp
468 fist_nonbond_env%ij_kind_full_fac(idim, jdim) = 0.5_dp
469 END IF
470 IF (any(potparm%pot(idim, jdim)%pot%type == ace_type)) THEN
471 fist_nonbond_env%ij_kind_full_fac(idim, jdim) = 0.5_dp
472 fist_nonbond_env%ij_kind_full_fac(jdim, idim) = 0.5_dp
473 END IF
474 IF (any(potparm%pot(idim, jdim)%pot%type == gal_type)) THEN
475 fist_nonbond_env%ij_kind_full_fac(idim, jdim) = 0.5_dp
476 fist_nonbond_env%ij_kind_full_fac(idim, jdim) = 0.5_dp
477 END IF
478 IF (any(potparm%pot(idim, jdim)%pot%type == gal21_type)) THEN
479 fist_nonbond_env%ij_kind_full_fac(idim, jdim) = 0.5_dp
480 fist_nonbond_env%ij_kind_full_fac(idim, jdim) = 0.5_dp
481 END IF
482 IF (any(potparm%pot(idim, jdim)%pot%type == nequip_type)) THEN
483 fist_nonbond_env%ij_kind_full_fac(idim, jdim) = 0.5_dp
484 fist_nonbond_env%ij_kind_full_fac(idim, jdim) = 0.5_dp
485 END IF
486 IF (any(potparm%pot(idim, jdim)%pot%type == allegro_type)) THEN
487 fist_nonbond_env%ij_kind_full_fac(idim, jdim) = 0.5_dp
488 fist_nonbond_env%ij_kind_full_fac(idim, jdim) = 0.5_dp
489 END IF
490 ELSE
491 ! In case we don't use potparm for initialization let's account
492 ! only for the real-space part of the Ewald sum.
493 fist_nonbond_env%rlist_cut(idim, jdim) = ewald_rcut
494 fist_nonbond_env%rlist_cut(jdim, idim) = ewald_rcut
495 fist_nonbond_env%rlist_lowsq(idim, jdim) = 0.0_dp
496 fist_nonbond_env%rlist_lowsq(jdim, idim) = 0.0_dp
497 END IF
498 END DO
499 END DO
500 IF (use_potparm14) fist_nonbond_env%potparm14 => potparm14
501 IF (use_potparm) fist_nonbond_env%potparm => potparm
502 fist_nonbond_env%natom_types = natom_types
503 ELSE
504 NULLIFY (fist_nonbond_env%potparm)
505 NULLIFY (fist_nonbond_env%potparm14)
506 END IF
507 END SUBROUTINE init_fist_nonbond_env
508
509! **************************************************************************************************
510!> \brief releases the given fist_nonbond_env (see doc/ReferenceCounting.html)
511!> \param fist_nonbond_env the object to release
512!> \par History
513!> 12.2002 created [fawzi]
514!> \author Fawzi Mohamed
515! **************************************************************************************************
516 SUBROUTINE fist_nonbond_env_release(fist_nonbond_env)
517 TYPE(fist_nonbond_env_type), INTENT(INOUT) :: fist_nonbond_env
518
519 IF (ASSOCIATED(fist_nonbond_env%nonbonded)) THEN
520 CALL fist_neighbor_deallocate(fist_nonbond_env%nonbonded)
521 END IF
522 ! Release potparm
523 CALL pair_potential_pp_release(fist_nonbond_env%potparm)
524 ! Release potparm14
525 CALL pair_potential_pp_release(fist_nonbond_env%potparm14)
526 IF (ASSOCIATED(fist_nonbond_env%r_last_update)) THEN
527 DEALLOCATE (fist_nonbond_env%r_last_update)
528 END IF
529 IF (ASSOCIATED(fist_nonbond_env%r_last_update_pbc)) THEN
530 DEALLOCATE (fist_nonbond_env%r_last_update_pbc)
531 END IF
532 IF (ASSOCIATED(fist_nonbond_env%charges)) THEN
533 DEALLOCATE (fist_nonbond_env%charges)
534 END IF
535 IF (ASSOCIATED(fist_nonbond_env%eam_data)) THEN
536 DEALLOCATE (fist_nonbond_env%eam_data)
537 END IF
538 IF (ASSOCIATED(fist_nonbond_env%nequip_data)) THEN
539 IF (ASSOCIATED(fist_nonbond_env%nequip_data%force)) THEN
540 DEALLOCATE (fist_nonbond_env%nequip_data%force)
541 END IF
542 IF (ASSOCIATED(fist_nonbond_env%nequip_data%use_indices)) THEN
543 DEALLOCATE (fist_nonbond_env%nequip_data%use_indices)
544 END IF
545 CALL torch_model_release(fist_nonbond_env%nequip_data%model)
546 DEALLOCATE (fist_nonbond_env%nequip_data)
547 END IF
548 IF (ASSOCIATED(fist_nonbond_env%deepmd_data)) THEN
549 IF (ASSOCIATED(fist_nonbond_env%deepmd_data%force)) THEN
550 DEALLOCATE (fist_nonbond_env%deepmd_data%force)
551 END IF
552 IF (ASSOCIATED(fist_nonbond_env%deepmd_data%use_indices)) THEN
553 DEALLOCATE (fist_nonbond_env%deepmd_data%use_indices)
554 END IF
555 CALL deepmd_model_release(fist_nonbond_env%deepmd_data%model)
556 DEALLOCATE (fist_nonbond_env%deepmd_data)
557 END IF
558 IF (ASSOCIATED(fist_nonbond_env%ace_data)) THEN
559 IF (ALLOCATED(fist_nonbond_env%ace_data%use_indices)) THEN
560 DEALLOCATE (fist_nonbond_env%ace_data%use_indices)
561 END IF
562 IF (ALLOCATED(fist_nonbond_env%ace_data%inverse_index_map)) THEN
563 DEALLOCATE (fist_nonbond_env%ace_data%inverse_index_map)
564 END IF
565 IF (ALLOCATED(fist_nonbond_env%ace_data%force)) THEN
566 DEALLOCATE (fist_nonbond_env%ace_data%force)
567 END IF
568 IF (ALLOCATED(fist_nonbond_env%ace_data%atpos)) THEN
569 DEALLOCATE (fist_nonbond_env%ace_data%atpos)
570 END IF
571 IF (ALLOCATED(fist_nonbond_env%ace_data%uctype)) THEN
572 DEALLOCATE (fist_nonbond_env%ace_data%uctype)
573 END IF
574 IF (ALLOCATED(fist_nonbond_env%ace_data%attype)) THEN
575 DEALLOCATE (fist_nonbond_env%ace_data%attype)
576 END IF
577 IF (ALLOCATED(fist_nonbond_env%ace_data%origin)) THEN
578 DEALLOCATE (fist_nonbond_env%ace_data%origin)
579 END IF
580 IF (ALLOCATED(fist_nonbond_env%ace_data%shift)) THEN
581 DEALLOCATE (fist_nonbond_env%ace_data%shift)
582 END IF
583 IF (ALLOCATED(fist_nonbond_env%ace_data%neiat)) THEN
584 DEALLOCATE (fist_nonbond_env%ace_data%neiat)
585 END IF
586 IF (ALLOCATED(fist_nonbond_env%ace_data%nlist)) THEN
587 DEALLOCATE (fist_nonbond_env%ace_data%nlist)
588 END IF
589 CALL ace_model_release(fist_nonbond_env%ace_data%model)
590 DEALLOCATE (fist_nonbond_env%ace_data)
591 END IF
592 IF (ASSOCIATED(fist_nonbond_env%rshell_last_update_pbc)) THEN
593 DEALLOCATE (fist_nonbond_env%rshell_last_update_pbc)
594 END IF
595 IF (ASSOCIATED(fist_nonbond_env%rcore_last_update_pbc)) THEN
596 DEALLOCATE (fist_nonbond_env%rcore_last_update_pbc)
597 END IF
598 IF (ASSOCIATED(fist_nonbond_env%cell_last_update)) THEN
599 CALL cell_release(fist_nonbond_env%cell_last_update)
600 END IF
601 IF (ASSOCIATED(fist_nonbond_env%ij_kind_full_fac)) THEN
602 DEALLOCATE (fist_nonbond_env%ij_kind_full_fac)
603 END IF
604 IF (ASSOCIATED(fist_nonbond_env%rlist_cut)) THEN
605 DEALLOCATE (fist_nonbond_env%rlist_cut)
606 END IF
607 IF (ASSOCIATED(fist_nonbond_env%rlist_lowsq)) THEN
608 DEALLOCATE (fist_nonbond_env%rlist_lowsq)
609 END IF
610 END SUBROUTINE fist_nonbond_env_release
611
612END MODULE fist_nonbond_env_types
fac
static GRID_HOST_DEVICE double fac(const int i)
Factorial function, e.g. fac(5) = 5! = 120.
Definition grid_common.h:51
ace_wrapper
Interface to ACE C wrapper.
Definition ace_wrapper.F:12
ace_wrapper::ace_model_release
subroutine, public ace_model_release(model)
Releases an ACE model and all its ressources.
Definition ace_wrapper.F:198
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:564
deepmd_wrapper
Interface to the DeePMD-kit or a c++ wrapper.
Definition deepmd_wrapper.F:17
deepmd_wrapper::deepmd_model_release
subroutine, public deepmd_model_release(model)
Releases a deepmd model and all its ressources.
Definition deepmd_wrapper.F:191
fist_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition fist_neighbor_list_types.F:11
fist_neighbor_list_types::fist_neighbor_deallocate
subroutine, public fist_neighbor_deallocate(fist_neighbor)
...
Definition fist_neighbor_list_types.F:69
fist_nonbond_env_types
Definition fist_nonbond_env_types.F:13
fist_nonbond_env_types::fist_nonbond_env_create
subroutine, public fist_nonbond_env_create(fist_nonbond_env, atomic_kind_set, potparm14, potparm, do_nonbonded, do_electrostatics, verlet_skin, ewald_rcut, ei_scale14, vdw_scale14, shift_cutoff)
allocates and intitializes a fist_nonbond_env
Definition fist_nonbond_env_types.F:331
fist_nonbond_env_types::fist_nonbond_env_get
subroutine, public fist_nonbond_env_get(fist_nonbond_env, potparm14, potparm, nonbonded, rlist_cut, rlist_lowsq, aup, lup, ei_scale14, vdw_scale14, shift_cutoff, do_electrostatics, r_last_update, r_last_update_pbc, rshell_last_update_pbc, rcore_last_update_pbc, cell_last_update, num_update, last_update, counter, natom_types, long_range_correction, ij_kind_full_fac, eam_data, nequip_data, deepmd_data, ace_data, charges)
sets a fist_nonbond_env
Definition fist_nonbond_env_types.F:160
fist_nonbond_env_types::fist_nonbond_env_set
subroutine, public fist_nonbond_env_set(fist_nonbond_env, potparm14, potparm, rlist_cut, rlist_lowsq, nonbonded, aup, lup, ei_scale14, vdw_scale14, shift_cutoff, do_electrostatics, r_last_update, r_last_update_pbc, rshell_last_update_pbc, rcore_last_update_pbc, cell_last_update, num_update, last_update, counter, natom_types, long_range_correction, eam_data, nequip_data, deepmd_data, ace_data, charges)
sets a fist_nonbond_env
Definition fist_nonbond_env_types.F:256
fist_nonbond_env_types::fist_nonbond_env_release
subroutine, public fist_nonbond_env_release(fist_nonbond_env)
releases the given fist_nonbond_env (see doc/ReferenceCounting.html)
Definition fist_nonbond_env_types.F:517
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
pair_potential_types
Definition pair_potential_types.F:14
pair_potential_types::allegro_type
integer, parameter, public allegro_type
Definition pair_potential_types.F:36
pair_potential_types::gal_type
integer, parameter, public gal_type
Definition pair_potential_types.F:36
pair_potential_types::pair_potential_pp_release
subroutine, public pair_potential_pp_release(potparm)
Release Data-structure that constains potential parameters.
Definition pair_potential_types.F:944
pair_potential_types::nequip_type
integer, parameter, public nequip_type
Definition pair_potential_types.F:36
pair_potential_types::siepmann_type
integer, parameter, public siepmann_type
Definition pair_potential_types.F:36
pair_potential_types::ace_type
integer, parameter, public ace_type
Definition pair_potential_types.F:36
pair_potential_types::gal21_type
integer, parameter, public gal21_type
Definition pair_potential_types.F:36
pair_potential_types::tersoff_type
integer, parameter, public tersoff_type
Definition pair_potential_types.F:36
torch_api
Definition torch_api.F:7
torch_api::torch_model_release
subroutine, public torch_model_release(model)
Releases a Torch model and all its ressources.
Definition torch_api.F:1494
ace_wrapper::ace_model_type
Definition ace_wrapper.F:26
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
deepmd_wrapper::deepmd_model_type
Definition deepmd_wrapper.F:34
fist_neighbor_list_types::fist_neighbor_type
Definition fist_neighbor_list_types.F:48
fist_nonbond_env_types::ace_data_type
Definition fist_nonbond_env_types.F:66
fist_nonbond_env_types::deepmd_data_type
Definition fist_nonbond_env_types.F:59
fist_nonbond_env_types::eam_type
Definition fist_nonbond_env_types.F:47
fist_nonbond_env_types::fist_nonbond_env_type
Definition fist_nonbond_env_types.F:86
fist_nonbond_env_types::nequip_data_type
Definition fist_nonbond_env_types.F:52
fist_nonbond_env_types::pos_type
Definition fist_nonbond_env_types.F:43
pair_potential_types::pair_potential_pp_type
Definition pair_potential_types.F:402
torch_api::torch_model_type
Definition torch_api.F:39