27 pair_potential_pp_type,&
32 #include "./base/base_uses.f90"
37 CHARACTER(len=*),
PARAMETER,
PRIVATE :: moduleN =
'fist_nonbond_env_types'
41 quip_data_type, nequip_data_type, allegro_data_type, deepmd_data_type
45 REAL(KIND=
dp) :: r(3) = 0.0_dp
49 REAL(KIND=
dp) :: f_embed = 0.0_dp
50 REAL(KIND=
dp) :: rho = 0.0_dp
54 INTEGER,
POINTER :: use_indices(:) => null()
55 REAL(KIND=
dp),
POINTER :: force(:, :) => null()
56 REAL(KIND=
dp) :: virial(3, 3) = 0.0_dp
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(torch_model_type) :: model
66 TYPE allegro_data_type
67 INTEGER,
POINTER :: use_indices(:) => null()
68 REAL(KIND=
dp),
POINTER :: force(:, :) => null()
69 REAL(KIND=
dp) :: virial(3, 3) = 0.0_dp
70 TYPE(torch_model_type) :: model
74 INTEGER,
POINTER :: use_indices(:) => null()
75 REAL(KIND=
dp),
POINTER :: force(:, :) => null()
76 REAL(KIND=
dp) :: virial(3, 3) = 0.0_dp
77 TYPE(deepmd_model_type) :: model
81 TYPE fist_nonbond_env_type
82 INTEGER :: natom_types = -1
83 INTEGER :: counter = -1
84 INTEGER :: last_update = -1
85 INTEGER :: num_update = -1
86 LOGICAL :: do_nonbonded = .false.
87 LOGICAL :: do_electrostatics = .false.
88 LOGICAL :: shift_cutoff = .false.
89 CHARACTER(len=default_string_length) :: unit_type =
""
90 REAL(KIND=
dp) :: lup = 0.0_dp
91 REAL(KIND=
dp) :: aup = 0.0_dp
92 REAL(KIND=
dp) :: ei_scale14 = 0.0_dp
93 REAL(KIND=
dp) :: vdw_scale14 = 0.0_dp
94 REAL(KIND=
dp) :: long_range_correction = 0.0_dp
95 REAL(KIND=
dp),
DIMENSION(:, :),
POINTER :: rlist_cut => null()
96 REAL(KIND=
dp),
DIMENSION(:, :),
POINTER :: rlist_lowsq => null()
97 REAL(KIND=
dp),
DIMENSION(:, :),
POINTER :: ij_kind_full_fac => null()
98 REAL(KIND=
dp),
DIMENSION(:),
POINTER :: charges => null()
99 TYPE(fist_neighbor_type),
POINTER :: nonbonded => null()
100 TYPE(pair_potential_pp_type),
POINTER :: potparm14 => null()
101 TYPE(pair_potential_pp_type),
POINTER :: potparm => null()
102 TYPE(cell_type),
POINTER :: cell_last_update => null()
103 TYPE(pos_type),
DIMENSION(:),
POINTER :: r_last_update => null()
104 TYPE(pos_type),
DIMENSION(:),
POINTER :: r_last_update_pbc => null()
105 TYPE(pos_type),
DIMENSION(:),
POINTER :: rshell_last_update_pbc => null()
106 TYPE(pos_type),
DIMENSION(:),
POINTER :: rcore_last_update_pbc => null()
107 TYPE(eam_type),
DIMENSION(:),
POINTER :: eam_data => null()
108 TYPE(quip_data_type),
POINTER :: quip_data => null()
109 TYPE(deepmd_data_type),
POINTER :: deepmd_data => null()
110 TYPE(nequip_data_type),
POINTER :: nequip_data => null()
111 TYPE(allegro_data_type),
POINTER :: allegro_data => null()
112 END TYPE fist_nonbond_env_type
152 nonbonded, rlist_cut, rlist_lowsq, aup, lup, ei_scale14, vdw_scale14, &
153 shift_cutoff, do_electrostatics, r_last_update, r_last_update_pbc, rshell_last_update_pbc, &
154 rcore_last_update_pbc, cell_last_update, num_update, last_update, &
155 counter, natom_types, long_range_correction, ij_kind_full_fac, eam_data, &
156 quip_data, nequip_data, allegro_data, deepmd_data, charges)
158 TYPE(fist_nonbond_env_type),
INTENT(IN) :: fist_nonbond_env
159 TYPE(pair_potential_pp_type),
OPTIONAL,
POINTER :: potparm14, potparm
160 TYPE(fist_neighbor_type),
OPTIONAL,
POINTER :: nonbonded
161 REAL(kind=
dp),
DIMENSION(:, :),
OPTIONAL,
POINTER :: rlist_cut, rlist_lowsq
162 REAL(kind=
dp),
OPTIONAL :: aup, lup, ei_scale14, vdw_scale14
163 LOGICAL,
INTENT(OUT),
OPTIONAL :: shift_cutoff, do_electrostatics
164 TYPE(pos_type),
DIMENSION(:),
OPTIONAL,
POINTER :: r_last_update, r_last_update_pbc, &
165 rshell_last_update_pbc, &
166 rcore_last_update_pbc
167 TYPE(cell_type),
OPTIONAL,
POINTER :: cell_last_update
168 INTEGER,
OPTIONAL :: num_update, last_update, counter, &
170 REAL(kind=
dp),
OPTIONAL :: long_range_correction
171 REAL(kind=
dp),
DIMENSION(:, :),
OPTIONAL,
POINTER :: ij_kind_full_fac
172 TYPE(eam_type),
DIMENSION(:),
OPTIONAL,
POINTER :: eam_data
173 TYPE(quip_data_type),
OPTIONAL,
POINTER :: quip_data
174 TYPE(nequip_data_type),
OPTIONAL,
POINTER :: nequip_data
175 TYPE(allegro_data_type),
OPTIONAL,
POINTER :: allegro_data
176 TYPE(deepmd_data_type),
OPTIONAL,
POINTER :: deepmd_data
177 REAL(kind=
dp),
DIMENSION(:),
OPTIONAL,
POINTER :: charges
179 IF (
PRESENT(charges)) charges => fist_nonbond_env%charges
180 IF (
PRESENT(potparm14)) potparm14 => fist_nonbond_env%potparm14
181 IF (
PRESENT(eam_data)) eam_data => fist_nonbond_env%eam_data
182 IF (
PRESENT(quip_data)) quip_data => fist_nonbond_env%quip_data
183 IF (
PRESENT(nequip_data)) nequip_data => fist_nonbond_env%nequip_data
184 IF (
PRESENT(allegro_data)) allegro_data => fist_nonbond_env%allegro_data
185 IF (
PRESENT(deepmd_data)) deepmd_data => fist_nonbond_env%deepmd_data
186 IF (
PRESENT(potparm)) potparm => fist_nonbond_env%potparm
187 IF (
PRESENT(rlist_cut)) rlist_cut => fist_nonbond_env%rlist_cut
188 IF (
PRESENT(rlist_lowsq)) rlist_lowsq => fist_nonbond_env%rlist_lowsq
189 IF (
PRESENT(ij_kind_full_fac)) ij_kind_full_fac => fist_nonbond_env%ij_kind_full_fac
190 IF (
PRESENT(nonbonded)) nonbonded => fist_nonbond_env%nonbonded
191 IF (
PRESENT(r_last_update)) &
192 r_last_update => fist_nonbond_env%r_last_update
193 IF (
PRESENT(r_last_update_pbc)) &
194 r_last_update_pbc => fist_nonbond_env%r_last_update_pbc
195 IF (
PRESENT(rshell_last_update_pbc)) &
196 rshell_last_update_pbc => fist_nonbond_env%rshell_last_update_pbc
197 IF (
PRESENT(rcore_last_update_pbc)) &
198 rcore_last_update_pbc => fist_nonbond_env%rcore_last_update_pbc
199 IF (
PRESENT(cell_last_update)) &
200 cell_last_update => fist_nonbond_env%cell_last_update
201 IF (
PRESENT(lup)) lup = fist_nonbond_env%lup
202 IF (
PRESENT(aup)) aup = fist_nonbond_env%aup
203 IF (
PRESENT(ei_scale14)) ei_scale14 = fist_nonbond_env%ei_scale14
204 IF (
PRESENT(vdw_scale14)) vdw_scale14 = fist_nonbond_env%vdw_scale14
205 IF (
PRESENT(shift_cutoff)) &
206 shift_cutoff = fist_nonbond_env%shift_cutoff
207 IF (
PRESENT(do_electrostatics)) do_electrostatics = fist_nonbond_env%do_electrostatics
208 IF (
PRESENT(natom_types)) natom_types = fist_nonbond_env%natom_types
209 IF (
PRESENT(counter)) counter = fist_nonbond_env%counter
210 IF (
PRESENT(last_update)) last_update = fist_nonbond_env%last_update
211 IF (
PRESENT(num_update)) num_update = fist_nonbond_env%num_update
212 IF (
PRESENT(long_range_correction)) &
213 long_range_correction = fist_nonbond_env%long_range_correction
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, quip_data, &
255 nequip_data, allegro_data, deepmd_data, charges)
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, &
269 REAL(kind=
dp),
OPTIONAL :: long_range_correction
270 TYPE(eam_type),
DIMENSION(:),
OPTIONAL,
POINTER :: eam_data
271 TYPE(quip_data_type),
OPTIONAL,
POINTER :: quip_data
272 TYPE(nequip_data_type),
OPTIONAL,
POINTER :: nequip_data
273 TYPE(allegro_data_type),
OPTIONAL,
POINTER :: allegro_data
274 TYPE(deepmd_data_type),
OPTIONAL,
POINTER :: deepmd_data
275 REAL(kind=
dp),
DIMENSION(:),
OPTIONAL,
POINTER :: charges
277 IF (
PRESENT(potparm14)) fist_nonbond_env%potparm14 => potparm14
278 IF (
PRESENT(eam_data)) fist_nonbond_env%eam_data => eam_data
279 IF (
PRESENT(quip_data)) fist_nonbond_env%quip_data => quip_data
280 IF (
PRESENT(nequip_data)) fist_nonbond_env%nequip_data => nequip_data
281 IF (
PRESENT(allegro_data)) fist_nonbond_env%allegro_data => allegro_data
282 IF (
PRESENT(deepmd_data)) fist_nonbond_env%deepmd_data => deepmd_data
283 IF (
PRESENT(potparm)) fist_nonbond_env%potparm => potparm
284 IF (
PRESENT(rlist_cut)) fist_nonbond_env%rlist_cut => rlist_cut
285 IF (
PRESENT(charges)) fist_nonbond_env%charges => charges
286 IF (
PRESENT(rlist_lowsq)) fist_nonbond_env%rlist_lowsq => rlist_lowsq
287 IF (
PRESENT(nonbonded)) fist_nonbond_env%nonbonded => nonbonded
288 IF (
PRESENT(r_last_update)) &
289 fist_nonbond_env%r_last_update => r_last_update
290 IF (
PRESENT(r_last_update_pbc)) &
291 fist_nonbond_env%r_last_update_pbc => r_last_update_pbc
292 IF (
PRESENT(rshell_last_update_pbc)) &
293 fist_nonbond_env%rshell_last_update_pbc => rshell_last_update_pbc
294 IF (
PRESENT(rcore_last_update_pbc)) &
295 fist_nonbond_env%rcore_last_update_pbc => rcore_last_update_pbc
296 IF (
PRESENT(cell_last_update)) &
297 fist_nonbond_env%cell_last_update => cell_last_update
298 IF (
PRESENT(lup)) fist_nonbond_env%lup = lup
299 IF (
PRESENT(aup)) fist_nonbond_env%aup = aup
300 IF (
PRESENT(ei_scale14)) fist_nonbond_env%ei_scale14 = ei_scale14
301 IF (
PRESENT(vdw_scale14)) fist_nonbond_env%vdw_scale14 = vdw_scale14
302 IF (
PRESENT(shift_cutoff)) &
303 fist_nonbond_env%shift_cutoff = shift_cutoff
304 IF (
PRESENT(do_electrostatics)) fist_nonbond_env%do_electrostatics = do_electrostatics
305 IF (
PRESENT(natom_types)) fist_nonbond_env%natom_types = natom_types
306 IF (
PRESENT(counter)) fist_nonbond_env%counter = counter
307 IF (
PRESENT(last_update)) fist_nonbond_env%last_update = last_update
308 IF (
PRESENT(num_update)) fist_nonbond_env%num_update = num_update
309 IF (
PRESENT(long_range_correction)) &
310 fist_nonbond_env%long_range_correction = long_range_correction
331 potparm14, potparm, do_nonbonded, do_electrostatics, verlet_skin, ewald_rcut, &
332 ei_scale14, vdw_scale14, shift_cutoff)
333 TYPE(fist_nonbond_env_type),
INTENT(OUT) :: fist_nonbond_env
334 TYPE(atomic_kind_type),
DIMENSION(:),
POINTER :: atomic_kind_set
335 TYPE(pair_potential_pp_type),
OPTIONAL,
POINTER :: potparm14, potparm
336 LOGICAL,
INTENT(IN) :: do_nonbonded, do_electrostatics
337 REAL(kind=
dp),
INTENT(IN) :: verlet_skin, ewald_rcut, ei_scale14, &
339 LOGICAL,
INTENT(IN) :: shift_cutoff
341 NULLIFY (fist_nonbond_env%potparm14)
342 NULLIFY (fist_nonbond_env%potparm)
343 NULLIFY (fist_nonbond_env%rlist_cut)
344 NULLIFY (fist_nonbond_env%rlist_lowsq)
345 NULLIFY (fist_nonbond_env%ij_kind_full_fac)
346 NULLIFY (fist_nonbond_env%nonbonded)
347 NULLIFY (fist_nonbond_env%cell_last_update)
348 NULLIFY (fist_nonbond_env%r_last_update)
349 NULLIFY (fist_nonbond_env%r_last_update_pbc)
350 NULLIFY (fist_nonbond_env%rshell_last_update_pbc)
351 NULLIFY (fist_nonbond_env%rcore_last_update_pbc)
352 NULLIFY (fist_nonbond_env%eam_data)
353 NULLIFY (fist_nonbond_env%quip_data)
354 NULLIFY (fist_nonbond_env%nequip_data)
355 NULLIFY (fist_nonbond_env%allegro_data)
356 NULLIFY (fist_nonbond_env%deepmd_data)
357 NULLIFY (fist_nonbond_env%charges)
358 CALL init_fist_nonbond_env(fist_nonbond_env, atomic_kind_set, potparm14, &
359 potparm, do_nonbonded, do_electrostatics, verlet_skin, ewald_rcut, ei_scale14, &
360 vdw_scale14, shift_cutoff)
377 SUBROUTINE init_fist_nonbond_env(fist_nonbond_env, atomic_kind_set, &
378 potparm14, potparm, do_nonbonded, do_electrostatics, verlet_skin, ewald_rcut, ei_scale14, &
379 vdw_scale14, shift_cutoff)
381 TYPE(fist_nonbond_env_type),
INTENT(INOUT) :: fist_nonbond_env
382 TYPE(atomic_kind_type),
DIMENSION(:),
POINTER :: atomic_kind_set
383 TYPE(pair_potential_pp_type),
OPTIONAL,
POINTER :: potparm14, potparm
384 LOGICAL,
INTENT(IN) :: do_nonbonded, do_electrostatics
385 REAL(kind=
dp),
INTENT(IN) :: verlet_skin, ewald_rcut, ei_scale14, &
387 LOGICAL,
INTENT(IN) :: shift_cutoff
389 INTEGER :: idim, jdim, natom_types
390 LOGICAL :: check, use_potparm, use_potparm14
391 REAL(kind=
dp) ::
fac, rcut, rlow
393 use_potparm14 =
PRESENT(potparm14)
394 IF (use_potparm14) use_potparm14 = use_potparm14 .OR.
ASSOCIATED(potparm14)
395 use_potparm =
PRESENT(potparm)
396 IF (use_potparm) use_potparm = use_potparm .OR.
ASSOCIATED(potparm)
397 NULLIFY (fist_nonbond_env%nonbonded)
398 NULLIFY (fist_nonbond_env%r_last_update)
399 NULLIFY (fist_nonbond_env%r_last_update_pbc)
400 NULLIFY (fist_nonbond_env%rshell_last_update_pbc)
401 NULLIFY (fist_nonbond_env%rcore_last_update_pbc)
402 NULLIFY (fist_nonbond_env%cell_last_update)
403 NULLIFY (fist_nonbond_env%rlist_cut)
404 NULLIFY (fist_nonbond_env%rlist_lowsq)
405 NULLIFY (fist_nonbond_env%ij_kind_full_fac)
406 fist_nonbond_env%unit_type =
"ANGSTROM"
407 fist_nonbond_env%do_nonbonded = do_nonbonded
408 fist_nonbond_env%do_electrostatics = do_electrostatics
409 fist_nonbond_env%lup = 0
410 fist_nonbond_env%aup = 0
411 fist_nonbond_env%ei_scale14 = ei_scale14
412 fist_nonbond_env%vdw_scale14 = vdw_scale14
413 fist_nonbond_env%shift_cutoff = shift_cutoff
414 fist_nonbond_env%counter = 0
415 fist_nonbond_env%last_update = 0
416 fist_nonbond_env%num_update = 0
417 fist_nonbond_env%long_range_correction = 0
418 IF (do_nonbonded)
THEN
421 natom_types =
SIZE(atomic_kind_set)
422 IF (use_potparm14)
THEN
423 check = (
SIZE(potparm14%pot, 1) == natom_types)
426 IF (use_potparm)
THEN
427 check = (
SIZE(potparm%pot, 1) == natom_types)
430 ALLOCATE (fist_nonbond_env%rlist_cut(natom_types, natom_types))
431 ALLOCATE (fist_nonbond_env%rlist_lowsq(natom_types, natom_types))
432 ALLOCATE (fist_nonbond_env%ij_kind_full_fac(natom_types, natom_types))
433 fist_nonbond_env%ij_kind_full_fac = 1.0_dp
434 DO idim = 1, natom_types
435 DO jdim = idim, natom_types
436 IF ((use_potparm) .OR. (use_potparm14))
THEN
437 IF (use_potparm)
THEN
438 rcut = sqrt(potparm%pot(idim, jdim)%pot%rcutsq)
439 fac = potparm%pot(idim, jdim)%pot%spl_f%rscale(1)
440 rlow =
fac/(potparm%pot(idim, jdim)%pot%pair_spline_data(1)%spline_data%xn)
442 rcut = sqrt(potparm14%pot(idim, jdim)%pot%rcutsq)
443 fac = potparm14%pot(idim, jdim)%pot%spl_f%rscale(1)
444 rlow =
fac/(potparm14%pot(idim, jdim)%pot%pair_spline_data(1)%spline_data%xn)
449 rcut = max(rcut, ewald_rcut) + verlet_skin
450 fist_nonbond_env%rlist_cut(idim, jdim) = rcut
451 fist_nonbond_env%rlist_cut(jdim, idim) = rcut
452 rlow = rlow*(1.06_dp)**2
453 fist_nonbond_env%rlist_lowsq(idim, jdim) = rlow
454 fist_nonbond_env%rlist_lowsq(jdim, idim) = rlow
461 IF (any(potparm%pot(idim, jdim)%pot%type ==
tersoff_type))
THEN
465 fist_nonbond_env%ij_kind_full_fac(idim, jdim) = 0.5_dp
466 fist_nonbond_env%ij_kind_full_fac(idim, jdim) = 0.5_dp
468 IF (any(potparm%pot(idim, jdim)%pot%type ==
siepmann_type))
THEN
470 fist_nonbond_env%ij_kind_full_fac(idim, jdim) = 0.5_dp
471 fist_nonbond_env%ij_kind_full_fac(idim, jdim) = 0.5_dp
473 IF (any(potparm%pot(idim, jdim)%pot%type ==
gal_type))
THEN
474 fist_nonbond_env%ij_kind_full_fac(idim, jdim) = 0.5_dp
475 fist_nonbond_env%ij_kind_full_fac(idim, jdim) = 0.5_dp
477 IF (any(potparm%pot(idim, jdim)%pot%type ==
gal21_type))
THEN
478 fist_nonbond_env%ij_kind_full_fac(idim, jdim) = 0.5_dp
479 fist_nonbond_env%ij_kind_full_fac(idim, jdim) = 0.5_dp
481 IF (any(potparm%pot(idim, jdim)%pot%type ==
nequip_type))
THEN
482 fist_nonbond_env%ij_kind_full_fac(idim, jdim) = 0.5_dp
483 fist_nonbond_env%ij_kind_full_fac(idim, jdim) = 0.5_dp
488 fist_nonbond_env%rlist_cut(idim, jdim) = ewald_rcut
489 fist_nonbond_env%rlist_cut(jdim, idim) = ewald_rcut
490 fist_nonbond_env%rlist_lowsq(idim, jdim) = 0.0_dp
491 fist_nonbond_env%rlist_lowsq(jdim, idim) = 0.0_dp
495 IF (use_potparm14) fist_nonbond_env%potparm14 => potparm14
496 IF (use_potparm) fist_nonbond_env%potparm => potparm
497 fist_nonbond_env%natom_types = natom_types
499 NULLIFY (fist_nonbond_env%potparm)
500 NULLIFY (fist_nonbond_env%potparm14)
502 END SUBROUTINE init_fist_nonbond_env
512 TYPE(fist_nonbond_env_type),
INTENT(INOUT) :: fist_nonbond_env
514 IF (
ASSOCIATED(fist_nonbond_env%nonbonded))
THEN
521 IF (
ASSOCIATED(fist_nonbond_env%r_last_update))
THEN
522 DEALLOCATE (fist_nonbond_env%r_last_update)
524 IF (
ASSOCIATED(fist_nonbond_env%r_last_update_pbc))
THEN
525 DEALLOCATE (fist_nonbond_env%r_last_update_pbc)
527 IF (
ASSOCIATED(fist_nonbond_env%charges))
THEN
528 DEALLOCATE (fist_nonbond_env%charges)
530 IF (
ASSOCIATED(fist_nonbond_env%eam_data))
THEN
531 DEALLOCATE (fist_nonbond_env%eam_data)
533 IF (
ASSOCIATED(fist_nonbond_env%quip_data))
THEN
534 IF (
ASSOCIATED(fist_nonbond_env%quip_data%force))
THEN
535 DEALLOCATE (fist_nonbond_env%quip_data%force)
537 IF (
ASSOCIATED(fist_nonbond_env%quip_data%use_indices))
THEN
538 DEALLOCATE (fist_nonbond_env%quip_data%use_indices)
540 DEALLOCATE (fist_nonbond_env%quip_data)
542 IF (
ASSOCIATED(fist_nonbond_env%nequip_data))
THEN
543 IF (
ASSOCIATED(fist_nonbond_env%nequip_data%force))
THEN
544 DEALLOCATE (fist_nonbond_env%nequip_data%force)
546 IF (
ASSOCIATED(fist_nonbond_env%nequip_data%use_indices))
THEN
547 DEALLOCATE (fist_nonbond_env%nequip_data%use_indices)
550 DEALLOCATE (fist_nonbond_env%nequip_data)
552 IF (
ASSOCIATED(fist_nonbond_env%allegro_data))
THEN
553 IF (
ASSOCIATED(fist_nonbond_env%allegro_data%force))
THEN
554 DEALLOCATE (fist_nonbond_env%allegro_data%force)
556 IF (
ASSOCIATED(fist_nonbond_env%allegro_data%use_indices))
THEN
557 DEALLOCATE (fist_nonbond_env%allegro_data%use_indices)
560 DEALLOCATE (fist_nonbond_env%allegro_data)
562 IF (
ASSOCIATED(fist_nonbond_env%deepmd_data))
THEN
563 IF (
ASSOCIATED(fist_nonbond_env%deepmd_data%force))
THEN
564 DEALLOCATE (fist_nonbond_env%deepmd_data%force)
566 IF (
ASSOCIATED(fist_nonbond_env%deepmd_data%use_indices))
THEN
567 DEALLOCATE (fist_nonbond_env%deepmd_data%use_indices)
570 DEALLOCATE (fist_nonbond_env%deepmd_data)
572 IF (
ASSOCIATED(fist_nonbond_env%rshell_last_update_pbc))
THEN
573 DEALLOCATE (fist_nonbond_env%rshell_last_update_pbc)
575 IF (
ASSOCIATED(fist_nonbond_env%rcore_last_update_pbc))
THEN
576 DEALLOCATE (fist_nonbond_env%rcore_last_update_pbc)
578 IF (
ASSOCIATED(fist_nonbond_env%cell_last_update))
THEN
581 IF (
ASSOCIATED(fist_nonbond_env%ij_kind_full_fac))
THEN
582 DEALLOCATE (fist_nonbond_env%ij_kind_full_fac)
584 IF (
ASSOCIATED(fist_nonbond_env%rlist_cut))
THEN
585 DEALLOCATE (fist_nonbond_env%rlist_cut)
587 IF (
ASSOCIATED(fist_nonbond_env%rlist_lowsq))
THEN
588 DEALLOCATE (fist_nonbond_env%rlist_lowsq)
static GRID_HOST_DEVICE double fac(const int i)
Factorial function, e.g. fac(5) = 5! = 120.
Define the atomic kind types and their sub types.
Handles all functions related to the CELL.
subroutine, public cell_release(cell)
releases the given cell (see doc/ReferenceCounting.html)
Interface to the DeePMD-kit or a c++ wrapper.
subroutine, public deepmd_model_release(model)
Releases a deepmd model and all its ressources.
Define the neighbor list data types and the corresponding functionality.
subroutine, public fist_neighbor_deallocate(fist_neighbor)
...
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
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, quip_data, nequip_data, allegro_data, deepmd_data, charges)
sets a fist_nonbond_env
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, quip_data, nequip_data, allegro_data, deepmd_data, charges)
sets a fist_nonbond_env
subroutine, public fist_nonbond_env_release(fist_nonbond_env)
releases the given fist_nonbond_env (see doc/ReferenceCounting.html)
Defines the basic variable types.
integer, parameter, public dp
integer, parameter, public default_string_length
integer, parameter, public gal_type
subroutine, public pair_potential_pp_release(potparm)
Release Data-structure that constains potential parameters.
integer, parameter, public nequip_type
integer, parameter, public siepmann_type
integer, parameter, public gal21_type
integer, parameter, public tersoff_type
subroutine, public torch_model_release(model)
Releases a Torch model and all its ressources.