Line data Source code
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 : ! **************************************************************************************************
13 : MODULE 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 :
118 : CONTAINS
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 551147 : 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 551147 : IF (PRESENT(charges)) charges => fist_nonbond_env%charges
182 551147 : IF (PRESENT(potparm14)) potparm14 => fist_nonbond_env%potparm14
183 551147 : IF (PRESENT(eam_data)) eam_data => fist_nonbond_env%eam_data
184 551147 : IF (PRESENT(nequip_data)) nequip_data => fist_nonbond_env%nequip_data
185 551147 : IF (PRESENT(deepmd_data)) deepmd_data => fist_nonbond_env%deepmd_data
186 551147 : IF (PRESENT(ace_data)) ace_data => fist_nonbond_env%ace_data
187 551147 : IF (PRESENT(potparm)) potparm => fist_nonbond_env%potparm
188 551147 : IF (PRESENT(rlist_cut)) rlist_cut => fist_nonbond_env%rlist_cut
189 551147 : IF (PRESENT(rlist_lowsq)) rlist_lowsq => fist_nonbond_env%rlist_lowsq
190 551147 : IF (PRESENT(ij_kind_full_fac)) ij_kind_full_fac => fist_nonbond_env%ij_kind_full_fac
191 551147 : IF (PRESENT(nonbonded)) nonbonded => fist_nonbond_env%nonbonded
192 551147 : IF (PRESENT(r_last_update)) &
193 251396 : r_last_update => fist_nonbond_env%r_last_update
194 551147 : IF (PRESENT(r_last_update_pbc)) &
195 406166 : r_last_update_pbc => fist_nonbond_env%r_last_update_pbc
196 551147 : IF (PRESENT(rshell_last_update_pbc)) &
197 165736 : rshell_last_update_pbc => fist_nonbond_env%rshell_last_update_pbc
198 551147 : IF (PRESENT(rcore_last_update_pbc)) &
199 165736 : rcore_last_update_pbc => fist_nonbond_env%rcore_last_update_pbc
200 551147 : IF (PRESENT(cell_last_update)) &
201 83764 : cell_last_update => fist_nonbond_env%cell_last_update
202 551147 : IF (PRESENT(lup)) lup = fist_nonbond_env%lup
203 551147 : IF (PRESENT(aup)) aup = fist_nonbond_env%aup
204 551147 : IF (PRESENT(ei_scale14)) ei_scale14 = fist_nonbond_env%ei_scale14
205 551147 : IF (PRESENT(vdw_scale14)) vdw_scale14 = fist_nonbond_env%vdw_scale14
206 551147 : IF (PRESENT(shift_cutoff)) &
207 0 : shift_cutoff = fist_nonbond_env%shift_cutoff
208 551147 : IF (PRESENT(do_electrostatics)) do_electrostatics = fist_nonbond_env%do_electrostatics
209 551147 : IF (PRESENT(natom_types)) natom_types = fist_nonbond_env%natom_types
210 551147 : IF (PRESENT(counter)) counter = fist_nonbond_env%counter
211 551147 : IF (PRESENT(last_update)) last_update = fist_nonbond_env%last_update
212 551147 : IF (PRESENT(num_update)) num_update = fist_nonbond_env%num_update
213 551147 : IF (PRESENT(long_range_correction)) &
214 0 : long_range_correction = fist_nonbond_env%long_range_correction
215 551147 : 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 97567 : 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 97567 : IF (PRESENT(potparm14)) fist_nonbond_env%potparm14 => potparm14
277 97567 : IF (PRESENT(eam_data)) fist_nonbond_env%eam_data => eam_data
278 97567 : IF (PRESENT(nequip_data)) fist_nonbond_env%nequip_data => nequip_data
279 97567 : IF (PRESENT(deepmd_data)) fist_nonbond_env%deepmd_data => deepmd_data
280 97567 : IF (PRESENT(ace_data)) fist_nonbond_env%ace_data => ace_data
281 97567 : IF (PRESENT(potparm)) fist_nonbond_env%potparm => potparm
282 97567 : IF (PRESENT(rlist_cut)) fist_nonbond_env%rlist_cut => rlist_cut
283 97567 : IF (PRESENT(charges)) fist_nonbond_env%charges => charges
284 97567 : IF (PRESENT(rlist_lowsq)) fist_nonbond_env%rlist_lowsq => rlist_lowsq
285 97567 : IF (PRESENT(nonbonded)) fist_nonbond_env%nonbonded => nonbonded
286 97567 : IF (PRESENT(r_last_update)) &
287 11138 : fist_nonbond_env%r_last_update => r_last_update
288 97567 : IF (PRESENT(r_last_update_pbc)) &
289 11138 : fist_nonbond_env%r_last_update_pbc => r_last_update_pbc
290 97567 : IF (PRESENT(rshell_last_update_pbc)) &
291 11138 : fist_nonbond_env%rshell_last_update_pbc => rshell_last_update_pbc
292 97567 : IF (PRESENT(rcore_last_update_pbc)) &
293 11138 : fist_nonbond_env%rcore_last_update_pbc => rcore_last_update_pbc
294 97567 : IF (PRESENT(cell_last_update)) &
295 11138 : fist_nonbond_env%cell_last_update => cell_last_update
296 97567 : IF (PRESENT(lup)) fist_nonbond_env%lup = lup
297 97567 : IF (PRESENT(aup)) fist_nonbond_env%aup = aup
298 97567 : IF (PRESENT(ei_scale14)) fist_nonbond_env%ei_scale14 = ei_scale14
299 97567 : IF (PRESENT(vdw_scale14)) fist_nonbond_env%vdw_scale14 = vdw_scale14
300 97567 : IF (PRESENT(shift_cutoff)) &
301 0 : fist_nonbond_env%shift_cutoff = shift_cutoff
302 97567 : IF (PRESENT(do_electrostatics)) fist_nonbond_env%do_electrostatics = do_electrostatics
303 97567 : IF (PRESENT(natom_types)) fist_nonbond_env%natom_types = natom_types
304 97567 : IF (PRESENT(counter)) fist_nonbond_env%counter = counter
305 97567 : IF (PRESENT(last_update)) fist_nonbond_env%last_update = last_update
306 97567 : IF (PRESENT(num_update)) fist_nonbond_env%num_update = num_update
307 97567 : IF (PRESENT(long_range_correction)) &
308 0 : fist_nonbond_env%long_range_correction = long_range_correction
309 97567 : 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 2673 : 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 2673 : vdw_scale14, shift_cutoff)
358 2673 : 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 2673 : 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 2673 : use_potparm14 = PRESENT(potparm14)
391 2673 : IF (use_potparm14) use_potparm14 = use_potparm14 .OR. ASSOCIATED(potparm14)
392 2673 : use_potparm = PRESENT(potparm)
393 2673 : IF (use_potparm) use_potparm = use_potparm .OR. ASSOCIATED(potparm)
394 2673 : NULLIFY (fist_nonbond_env%nonbonded)
395 2673 : NULLIFY (fist_nonbond_env%r_last_update)
396 2673 : NULLIFY (fist_nonbond_env%r_last_update_pbc)
397 2673 : NULLIFY (fist_nonbond_env%rshell_last_update_pbc)
398 2673 : NULLIFY (fist_nonbond_env%rcore_last_update_pbc)
399 2673 : NULLIFY (fist_nonbond_env%cell_last_update)
400 2673 : NULLIFY (fist_nonbond_env%rlist_cut)
401 2673 : NULLIFY (fist_nonbond_env%rlist_lowsq)
402 2673 : NULLIFY (fist_nonbond_env%ij_kind_full_fac)
403 2673 : fist_nonbond_env%unit_type = "ANGSTROM"
404 2673 : fist_nonbond_env%do_nonbonded = do_nonbonded
405 2673 : fist_nonbond_env%do_electrostatics = do_electrostatics
406 2673 : fist_nonbond_env%lup = 0
407 2673 : fist_nonbond_env%aup = 0
408 2673 : fist_nonbond_env%ei_scale14 = ei_scale14
409 2673 : fist_nonbond_env%vdw_scale14 = vdw_scale14
410 2673 : fist_nonbond_env%shift_cutoff = shift_cutoff
411 2673 : fist_nonbond_env%counter = 0
412 2673 : fist_nonbond_env%last_update = 0
413 2673 : fist_nonbond_env%num_update = 0
414 2673 : fist_nonbond_env%long_range_correction = 0
415 2673 : IF (do_nonbonded) THEN
416 2657 : natom_types = 1
417 : ! Determine size of kind arrays
418 2657 : natom_types = SIZE(atomic_kind_set)
419 2657 : IF (use_potparm14) THEN
420 2625 : check = (SIZE(potparm14%pot, 1) == natom_types)
421 2625 : CPASSERT(check)
422 : END IF
423 2657 : IF (use_potparm) THEN
424 2625 : check = (SIZE(potparm%pot, 1) == natom_types)
425 2625 : CPASSERT(check)
426 : END IF
427 10628 : ALLOCATE (fist_nonbond_env%rlist_cut(natom_types, natom_types))
428 7971 : ALLOCATE (fist_nonbond_env%rlist_lowsq(natom_types, natom_types))
429 7971 : ALLOCATE (fist_nonbond_env%ij_kind_full_fac(natom_types, natom_types))
430 518241 : fist_nonbond_env%ij_kind_full_fac = 1.0_dp
431 13916 : DO idim = 1, natom_types
432 271708 : DO jdim = idim, natom_types
433 269051 : IF ((use_potparm) .OR. (use_potparm14)) THEN
434 257712 : IF (use_potparm) THEN
435 257712 : rcut = SQRT(potparm%pot(idim, jdim)%pot%rcutsq)
436 257712 : fac = potparm%pot(idim, jdim)%pot%spl_f%rscale(1)
437 257712 : rlow = fac/(potparm%pot(idim, jdim)%pot%pair_spline_data(1)%spline_data%xn)
438 : ELSE
439 0 : rcut = SQRT(potparm14%pot(idim, jdim)%pot%rcutsq)
440 0 : fac = potparm14%pot(idim, jdim)%pot%spl_f%rscale(1)
441 0 : 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 257712 : rcut = MAX(rcut, ewald_rcut) + verlet_skin
447 257712 : fist_nonbond_env%rlist_cut(idim, jdim) = rcut
448 257712 : fist_nonbond_env%rlist_cut(jdim, idim) = rcut
449 257712 : rlow = rlow*(1.06_dp)**2 ! 1.06_dp in order to have 1/2 Emax_spline
450 257712 : fist_nonbond_env%rlist_lowsq(idim, jdim) = rlow
451 257712 : 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 515314 : 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.
462 118 : 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 515427 : IF (ANY(potparm%pot(idim, jdim)%pot%type == siepmann_type)) THEN
466 : ! TODO:see tersoff_type
467 5 : 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 515414 : IF (ANY(potparm%pot(idim, jdim)%pot%type == ace_type)) THEN
471 18 : fist_nonbond_env%ij_kind_full_fac(idim, jdim) = 0.5_dp
472 18 : fist_nonbond_env%ij_kind_full_fac(jdim, idim) = 0.5_dp
473 : END IF
474 515431 : IF (ANY(potparm%pot(idim, jdim)%pot%type == gal_type)) THEN
475 1 : 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 515431 : IF (ANY(potparm%pot(idim, jdim)%pot%type == gal21_type)) THEN
479 1 : 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 515426 : IF (ANY(potparm%pot(idim, jdim)%pot%type == nequip_type)) THEN
483 6 : 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 515426 : IF (ANY(potparm%pot(idim, jdim)%pot%type == allegro_type)) THEN
487 6 : 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 80 : fist_nonbond_env%rlist_cut(idim, jdim) = ewald_rcut
494 80 : fist_nonbond_env%rlist_cut(jdim, idim) = ewald_rcut
495 80 : fist_nonbond_env%rlist_lowsq(idim, jdim) = 0.0_dp
496 80 : fist_nonbond_env%rlist_lowsq(jdim, idim) = 0.0_dp
497 : END IF
498 : END DO
499 : END DO
500 2657 : IF (use_potparm14) fist_nonbond_env%potparm14 => potparm14
501 2657 : IF (use_potparm) fist_nonbond_env%potparm => potparm
502 2657 : fist_nonbond_env%natom_types = natom_types
503 : ELSE
504 16 : NULLIFY (fist_nonbond_env%potparm)
505 16 : NULLIFY (fist_nonbond_env%potparm14)
506 : END IF
507 2673 : 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 2673 : SUBROUTINE fist_nonbond_env_release(fist_nonbond_env)
517 : TYPE(fist_nonbond_env_type), INTENT(INOUT) :: fist_nonbond_env
518 :
519 2673 : IF (ASSOCIATED(fist_nonbond_env%nonbonded)) THEN
520 2503 : CALL fist_neighbor_deallocate(fist_nonbond_env%nonbonded)
521 : END IF
522 : ! Release potparm
523 2673 : CALL pair_potential_pp_release(fist_nonbond_env%potparm)
524 : ! Release potparm14
525 2673 : CALL pair_potential_pp_release(fist_nonbond_env%potparm14)
526 2673 : IF (ASSOCIATED(fist_nonbond_env%r_last_update)) THEN
527 2503 : DEALLOCATE (fist_nonbond_env%r_last_update)
528 : END IF
529 2673 : IF (ASSOCIATED(fist_nonbond_env%r_last_update_pbc)) THEN
530 2503 : DEALLOCATE (fist_nonbond_env%r_last_update_pbc)
531 : END IF
532 2673 : IF (ASSOCIATED(fist_nonbond_env%charges)) THEN
533 8 : DEALLOCATE (fist_nonbond_env%charges)
534 : END IF
535 2673 : IF (ASSOCIATED(fist_nonbond_env%eam_data)) THEN
536 12 : DEALLOCATE (fist_nonbond_env%eam_data)
537 : END IF
538 2673 : IF (ASSOCIATED(fist_nonbond_env%nequip_data)) THEN
539 4 : IF (ASSOCIATED(fist_nonbond_env%nequip_data%force)) THEN
540 4 : DEALLOCATE (fist_nonbond_env%nequip_data%force)
541 : END IF
542 4 : IF (ASSOCIATED(fist_nonbond_env%nequip_data%use_indices)) THEN
543 4 : DEALLOCATE (fist_nonbond_env%nequip_data%use_indices)
544 : END IF
545 4 : CALL torch_model_release(fist_nonbond_env%nequip_data%model)
546 4 : DEALLOCATE (fist_nonbond_env%nequip_data)
547 : END IF
548 2673 : IF (ASSOCIATED(fist_nonbond_env%deepmd_data)) THEN
549 2 : IF (ASSOCIATED(fist_nonbond_env%deepmd_data%force)) THEN
550 2 : DEALLOCATE (fist_nonbond_env%deepmd_data%force)
551 : END IF
552 2 : IF (ASSOCIATED(fist_nonbond_env%deepmd_data%use_indices)) THEN
553 2 : DEALLOCATE (fist_nonbond_env%deepmd_data%use_indices)
554 : END IF
555 2 : CALL deepmd_model_release(fist_nonbond_env%deepmd_data%model)
556 2 : DEALLOCATE (fist_nonbond_env%deepmd_data)
557 : END IF
558 2673 : IF (ASSOCIATED(fist_nonbond_env%ace_data)) THEN
559 6 : IF (ALLOCATED(fist_nonbond_env%ace_data%use_indices)) THEN
560 6 : DEALLOCATE (fist_nonbond_env%ace_data%use_indices)
561 : END IF
562 6 : IF (ALLOCATED(fist_nonbond_env%ace_data%inverse_index_map)) THEN
563 6 : DEALLOCATE (fist_nonbond_env%ace_data%inverse_index_map)
564 : END IF
565 6 : IF (ALLOCATED(fist_nonbond_env%ace_data%force)) THEN
566 6 : DEALLOCATE (fist_nonbond_env%ace_data%force)
567 : END IF
568 6 : IF (ALLOCATED(fist_nonbond_env%ace_data%atpos)) THEN
569 6 : DEALLOCATE (fist_nonbond_env%ace_data%atpos)
570 : END IF
571 6 : IF (ALLOCATED(fist_nonbond_env%ace_data%uctype)) THEN
572 6 : DEALLOCATE (fist_nonbond_env%ace_data%uctype)
573 : END IF
574 6 : IF (ALLOCATED(fist_nonbond_env%ace_data%attype)) THEN
575 6 : DEALLOCATE (fist_nonbond_env%ace_data%attype)
576 : END IF
577 6 : IF (ALLOCATED(fist_nonbond_env%ace_data%origin)) THEN
578 6 : DEALLOCATE (fist_nonbond_env%ace_data%origin)
579 : END IF
580 6 : IF (ALLOCATED(fist_nonbond_env%ace_data%shift)) THEN
581 6 : DEALLOCATE (fist_nonbond_env%ace_data%shift)
582 : END IF
583 6 : IF (ALLOCATED(fist_nonbond_env%ace_data%neiat)) THEN
584 6 : DEALLOCATE (fist_nonbond_env%ace_data%neiat)
585 : END IF
586 6 : IF (ALLOCATED(fist_nonbond_env%ace_data%nlist)) THEN
587 6 : DEALLOCATE (fist_nonbond_env%ace_data%nlist)
588 : END IF
589 6 : CALL ace_model_release(fist_nonbond_env%ace_data%model)
590 6 : DEALLOCATE (fist_nonbond_env%ace_data)
591 : END IF
592 2673 : IF (ASSOCIATED(fist_nonbond_env%rshell_last_update_pbc)) THEN
593 242 : DEALLOCATE (fist_nonbond_env%rshell_last_update_pbc)
594 : END IF
595 2673 : IF (ASSOCIATED(fist_nonbond_env%rcore_last_update_pbc)) THEN
596 242 : DEALLOCATE (fist_nonbond_env%rcore_last_update_pbc)
597 : END IF
598 2673 : IF (ASSOCIATED(fist_nonbond_env%cell_last_update)) THEN
599 2503 : CALL cell_release(fist_nonbond_env%cell_last_update)
600 : END IF
601 2673 : IF (ASSOCIATED(fist_nonbond_env%ij_kind_full_fac)) THEN
602 2657 : DEALLOCATE (fist_nonbond_env%ij_kind_full_fac)
603 : END IF
604 2673 : IF (ASSOCIATED(fist_nonbond_env%rlist_cut)) THEN
605 2657 : DEALLOCATE (fist_nonbond_env%rlist_cut)
606 : END IF
607 2673 : IF (ASSOCIATED(fist_nonbond_env%rlist_lowsq)) THEN
608 2657 : DEALLOCATE (fist_nonbond_env%rlist_lowsq)
609 : END IF
610 2673 : END SUBROUTINE fist_nonbond_env_release
611 :
612 0 : END MODULE fist_nonbond_env_types
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