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 : !> none
11 : !> \author HAF
12 : ! **************************************************************************************************
13 : MODULE fist_nonbond_env_types
14 : USE atomic_kind_types, ONLY: atomic_kind_type
15 : USE cell_types, ONLY: cell_release,&
16 : cell_type
17 : USE deepmd_wrapper, ONLY: deepmd_model_release,&
18 : deepmd_model_type
19 : USE fist_neighbor_list_types, ONLY: fist_neighbor_deallocate,&
20 : fist_neighbor_type
21 : USE kinds, ONLY: default_string_length,&
22 : dp
23 : USE pair_potential_types, ONLY: gal21_type,&
24 : gal_type,&
25 : nequip_type,&
26 : pair_potential_pp_release,&
27 : pair_potential_pp_type,&
28 : siepmann_type,&
29 : tersoff_type
30 : USE torch_api, ONLY: torch_model_release,&
31 : torch_model_type
32 : #include "./base/base_uses.f90"
33 :
34 : IMPLICIT NONE
35 : PRIVATE
36 :
37 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'fist_nonbond_env_types'
38 : PUBLIC :: fist_nonbond_env_type, fist_nonbond_env_set, &
39 : fist_nonbond_env_get, fist_nonbond_env_create, &
40 : fist_nonbond_env_release, pos_type, eam_type, &
41 : quip_data_type, nequip_data_type, allegro_data_type, deepmd_data_type
42 :
43 : ! **************************************************************************************************
44 : TYPE pos_type
45 : REAL(KIND=dp) :: r(3) = 0.0_dp
46 : END TYPE
47 :
48 : TYPE eam_type
49 : REAL(KIND=dp) :: f_embed = 0.0_dp
50 : REAL(KIND=dp) :: rho = 0.0_dp
51 : END TYPE
52 :
53 : TYPE quip_data_type
54 : INTEGER, POINTER :: use_indices(:) => NULL()
55 : REAL(KIND=dp), POINTER :: force(:, :) => NULL()
56 : REAL(KIND=dp) :: virial(3, 3) = 0.0_dp
57 : END TYPE
58 :
59 : TYPE nequip_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(torch_model_type) :: model
64 : END TYPE
65 :
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
71 : END TYPE
72 :
73 : TYPE deepmd_data_type
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
78 : END TYPE
79 :
80 : ! **************************************************************************************************
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
113 :
114 : CONTAINS
115 :
116 : ! **************************************************************************************************
117 : !> \brief sets a fist_nonbond_env
118 : !> \param fist_nonbond_env the object to create
119 : !> \param potparm14 ...
120 : !> \param potparm ...
121 : !> \param nonbonded ...
122 : !> \param rlist_cut ...
123 : !> \param rlist_lowsq ...
124 : !> \param aup ...
125 : !> \param lup ...
126 : !> \param ei_scale14 ...
127 : !> \param vdw_scale14 ...
128 : !> \param shift_cutoff ...
129 : !> \param do_electrostatics ...
130 : !> \param r_last_update ...
131 : !> \param r_last_update_pbc ...
132 : !> \param rshell_last_update_pbc ...
133 : !> \param rcore_last_update_pbc ...
134 : !> \param cell_last_update ...
135 : !> \param num_update ...
136 : !> \param last_update ...
137 : !> \param counter ...
138 : !> \param natom_types ...
139 : !> \param long_range_correction ...
140 : !> \param ij_kind_full_fac ...
141 : !> \param eam_data ...
142 : !> \param quip_data ...
143 : !> \param nequip_data ...
144 : !> \param allegro_data ...
145 : !> \param deepmd_data ...
146 : !> \param charges ...
147 : !> \par History
148 : !> 12.2002 created [fawzi]
149 : !> \author Fawzi Mohamed
150 : ! **************************************************************************************************
151 551609 : SUBROUTINE fist_nonbond_env_get(fist_nonbond_env, potparm14, potparm, &
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)
157 :
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, &
169 : natom_types
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
178 :
179 551609 : IF (PRESENT(charges)) charges => fist_nonbond_env%charges
180 551609 : IF (PRESENT(potparm14)) potparm14 => fist_nonbond_env%potparm14
181 551609 : IF (PRESENT(eam_data)) eam_data => fist_nonbond_env%eam_data
182 551609 : IF (PRESENT(quip_data)) quip_data => fist_nonbond_env%quip_data
183 551609 : IF (PRESENT(nequip_data)) nequip_data => fist_nonbond_env%nequip_data
184 551609 : IF (PRESENT(allegro_data)) allegro_data => fist_nonbond_env%allegro_data
185 551609 : IF (PRESENT(deepmd_data)) deepmd_data => fist_nonbond_env%deepmd_data
186 551609 : IF (PRESENT(potparm)) potparm => fist_nonbond_env%potparm
187 551609 : IF (PRESENT(rlist_cut)) rlist_cut => fist_nonbond_env%rlist_cut
188 551609 : IF (PRESENT(rlist_lowsq)) rlist_lowsq => fist_nonbond_env%rlist_lowsq
189 551609 : IF (PRESENT(ij_kind_full_fac)) ij_kind_full_fac => fist_nonbond_env%ij_kind_full_fac
190 551609 : IF (PRESENT(nonbonded)) nonbonded => fist_nonbond_env%nonbonded
191 551609 : IF (PRESENT(r_last_update)) &
192 247529 : r_last_update => fist_nonbond_env%r_last_update
193 551609 : IF (PRESENT(r_last_update_pbc)) &
194 399767 : r_last_update_pbc => fist_nonbond_env%r_last_update_pbc
195 551609 : IF (PRESENT(rshell_last_update_pbc)) &
196 163212 : rshell_last_update_pbc => fist_nonbond_env%rshell_last_update_pbc
197 551609 : IF (PRESENT(rcore_last_update_pbc)) &
198 163212 : rcore_last_update_pbc => fist_nonbond_env%rcore_last_update_pbc
199 551609 : IF (PRESENT(cell_last_update)) &
200 82421 : cell_last_update => fist_nonbond_env%cell_last_update
201 551609 : IF (PRESENT(lup)) lup = fist_nonbond_env%lup
202 551609 : IF (PRESENT(aup)) aup = fist_nonbond_env%aup
203 551609 : IF (PRESENT(ei_scale14)) ei_scale14 = fist_nonbond_env%ei_scale14
204 551609 : IF (PRESENT(vdw_scale14)) vdw_scale14 = fist_nonbond_env%vdw_scale14
205 551609 : IF (PRESENT(shift_cutoff)) &
206 0 : shift_cutoff = fist_nonbond_env%shift_cutoff
207 551609 : IF (PRESENT(do_electrostatics)) do_electrostatics = fist_nonbond_env%do_electrostatics
208 551609 : IF (PRESENT(natom_types)) natom_types = fist_nonbond_env%natom_types
209 551609 : IF (PRESENT(counter)) counter = fist_nonbond_env%counter
210 551609 : IF (PRESENT(last_update)) last_update = fist_nonbond_env%last_update
211 551609 : IF (PRESENT(num_update)) num_update = fist_nonbond_env%num_update
212 551609 : IF (PRESENT(long_range_correction)) &
213 0 : long_range_correction = fist_nonbond_env%long_range_correction
214 551609 : END SUBROUTINE fist_nonbond_env_get
215 :
216 : ! **************************************************************************************************
217 : !> \brief sets a fist_nonbond_env
218 : !> \param fist_nonbond_env the object to create
219 : !> \param potparm14 ...
220 : !> \param potparm ...
221 : !> \param rlist_cut ...
222 : !> \param rlist_lowsq ...
223 : !> \param nonbonded ...
224 : !> \param aup ...
225 : !> \param lup ...
226 : !> \param ei_scale14 ...
227 : !> \param vdw_scale14 ...
228 : !> \param shift_cutoff ...
229 : !> \param do_electrostatics ...
230 : !> \param r_last_update ...
231 : !> \param r_last_update_pbc ...
232 : !> \param rshell_last_update_pbc ...
233 : !> \param rcore_last_update_pbc ...
234 : !> \param cell_last_update ...
235 : !> \param num_update ...
236 : !> \param last_update ...
237 : !> \param counter ...
238 : !> \param natom_types ...
239 : !> \param long_range_correction ...
240 : !> \param eam_data ...
241 : !> \param quip_data ...
242 : !> \param nequip_data ...
243 : !> \param allegro_data ...
244 : !> \param deepmd_data ...
245 : !> \param charges ...
246 : !> \par History
247 : !> 12.2002 created [fawzi]
248 : !> \author Fawzi Mohamed
249 : ! **************************************************************************************************
250 96101 : 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, quip_data, &
255 : nequip_data, allegro_data, deepmd_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(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
276 :
277 96101 : IF (PRESENT(potparm14)) fist_nonbond_env%potparm14 => potparm14
278 96101 : IF (PRESENT(eam_data)) fist_nonbond_env%eam_data => eam_data
279 96101 : IF (PRESENT(quip_data)) fist_nonbond_env%quip_data => quip_data
280 96101 : IF (PRESENT(nequip_data)) fist_nonbond_env%nequip_data => nequip_data
281 96101 : IF (PRESENT(allegro_data)) fist_nonbond_env%allegro_data => allegro_data
282 96101 : IF (PRESENT(deepmd_data)) fist_nonbond_env%deepmd_data => deepmd_data
283 96101 : IF (PRESENT(potparm)) fist_nonbond_env%potparm => potparm
284 96101 : IF (PRESENT(rlist_cut)) fist_nonbond_env%rlist_cut => rlist_cut
285 96101 : IF (PRESENT(charges)) fist_nonbond_env%charges => charges
286 96101 : IF (PRESENT(rlist_lowsq)) fist_nonbond_env%rlist_lowsq => rlist_lowsq
287 96101 : IF (PRESENT(nonbonded)) fist_nonbond_env%nonbonded => nonbonded
288 96101 : IF (PRESENT(r_last_update)) &
289 11017 : fist_nonbond_env%r_last_update => r_last_update
290 96101 : IF (PRESENT(r_last_update_pbc)) &
291 11017 : fist_nonbond_env%r_last_update_pbc => r_last_update_pbc
292 96101 : IF (PRESENT(rshell_last_update_pbc)) &
293 11017 : fist_nonbond_env%rshell_last_update_pbc => rshell_last_update_pbc
294 96101 : IF (PRESENT(rcore_last_update_pbc)) &
295 11017 : fist_nonbond_env%rcore_last_update_pbc => rcore_last_update_pbc
296 96101 : IF (PRESENT(cell_last_update)) &
297 11017 : fist_nonbond_env%cell_last_update => cell_last_update
298 96101 : IF (PRESENT(lup)) fist_nonbond_env%lup = lup
299 96101 : IF (PRESENT(aup)) fist_nonbond_env%aup = aup
300 96101 : IF (PRESENT(ei_scale14)) fist_nonbond_env%ei_scale14 = ei_scale14
301 96101 : IF (PRESENT(vdw_scale14)) fist_nonbond_env%vdw_scale14 = vdw_scale14
302 96101 : IF (PRESENT(shift_cutoff)) &
303 0 : fist_nonbond_env%shift_cutoff = shift_cutoff
304 96101 : IF (PRESENT(do_electrostatics)) fist_nonbond_env%do_electrostatics = do_electrostatics
305 96101 : IF (PRESENT(natom_types)) fist_nonbond_env%natom_types = natom_types
306 96101 : IF (PRESENT(counter)) fist_nonbond_env%counter = counter
307 96101 : IF (PRESENT(last_update)) fist_nonbond_env%last_update = last_update
308 96101 : IF (PRESENT(num_update)) fist_nonbond_env%num_update = num_update
309 96101 : IF (PRESENT(long_range_correction)) &
310 0 : fist_nonbond_env%long_range_correction = long_range_correction
311 96101 : END SUBROUTINE fist_nonbond_env_set
312 :
313 : ! **************************************************************************************************
314 : !> \brief allocates and intitializes a fist_nonbond_env
315 : !> \param fist_nonbond_env the object to create
316 : !> \param atomic_kind_set ...
317 : !> \param potparm14 ...
318 : !> \param potparm ...
319 : !> \param do_nonbonded ...
320 : !> \param do_electrostatics ...
321 : !> \param verlet_skin ...
322 : !> \param ewald_rcut ...
323 : !> \param ei_scale14 ...
324 : !> \param vdw_scale14 ...
325 : !> \param shift_cutoff ...
326 : !> \par History
327 : !> 12.2002 created [fawzi]
328 : !> \author Fawzi Mohamed
329 : ! **************************************************************************************************
330 2671 : SUBROUTINE fist_nonbond_env_create(fist_nonbond_env, atomic_kind_set, &
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, &
338 : vdw_scale14
339 : LOGICAL, INTENT(IN) :: shift_cutoff
340 :
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 2671 : vdw_scale14, shift_cutoff)
361 2671 : END SUBROUTINE fist_nonbond_env_create
362 :
363 : ! **************************************************************************************************
364 : !> \brief Purpose: Initialise the FIST nonbond environment.
365 : !> \param fist_nonbond_env the object to create
366 : !> \param atomic_kind_set ...
367 : !> \param potparm14 ...
368 : !> \param potparm ...
369 : !> \param do_nonbonded ...
370 : !> \param do_electrostatics ...
371 : !> \param verlet_skin ...
372 : !> \param ewald_rcut ...
373 : !> \param ei_scale14 ...
374 : !> \param vdw_scale14 ...
375 : !> \param shift_cutoff ...
376 : ! **************************************************************************************************
377 2671 : 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)
380 :
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, &
386 : vdw_scale14
387 : LOGICAL, INTENT(IN) :: shift_cutoff
388 :
389 : INTEGER :: idim, jdim, natom_types
390 : LOGICAL :: check, use_potparm, use_potparm14
391 : REAL(KIND=dp) :: fac, rcut, rlow
392 :
393 2671 : use_potparm14 = PRESENT(potparm14)
394 2671 : IF (use_potparm14) use_potparm14 = use_potparm14 .OR. ASSOCIATED(potparm14)
395 2671 : use_potparm = PRESENT(potparm)
396 2671 : IF (use_potparm) use_potparm = use_potparm .OR. ASSOCIATED(potparm)
397 2671 : NULLIFY (fist_nonbond_env%nonbonded)
398 2671 : NULLIFY (fist_nonbond_env%r_last_update)
399 2671 : NULLIFY (fist_nonbond_env%r_last_update_pbc)
400 2671 : NULLIFY (fist_nonbond_env%rshell_last_update_pbc)
401 2671 : NULLIFY (fist_nonbond_env%rcore_last_update_pbc)
402 2671 : NULLIFY (fist_nonbond_env%cell_last_update)
403 2671 : NULLIFY (fist_nonbond_env%rlist_cut)
404 2671 : NULLIFY (fist_nonbond_env%rlist_lowsq)
405 2671 : NULLIFY (fist_nonbond_env%ij_kind_full_fac)
406 2671 : fist_nonbond_env%unit_type = "ANGSTROM"
407 2671 : fist_nonbond_env%do_nonbonded = do_nonbonded
408 2671 : fist_nonbond_env%do_electrostatics = do_electrostatics
409 2671 : fist_nonbond_env%lup = 0
410 2671 : fist_nonbond_env%aup = 0
411 2671 : fist_nonbond_env%ei_scale14 = ei_scale14
412 2671 : fist_nonbond_env%vdw_scale14 = vdw_scale14
413 2671 : fist_nonbond_env%shift_cutoff = shift_cutoff
414 2671 : fist_nonbond_env%counter = 0
415 2671 : fist_nonbond_env%last_update = 0
416 2671 : fist_nonbond_env%num_update = 0
417 2671 : fist_nonbond_env%long_range_correction = 0
418 2671 : IF (do_nonbonded) THEN
419 2655 : natom_types = 1
420 : ! Determine size of kind arrays
421 2655 : natom_types = SIZE(atomic_kind_set)
422 2655 : IF (use_potparm14) THEN
423 2623 : check = (SIZE(potparm14%pot, 1) == natom_types)
424 2623 : CPASSERT(check)
425 : END IF
426 2655 : IF (use_potparm) THEN
427 2623 : check = (SIZE(potparm%pot, 1) == natom_types)
428 2623 : CPASSERT(check)
429 : END IF
430 10620 : ALLOCATE (fist_nonbond_env%rlist_cut(natom_types, natom_types))
431 7965 : ALLOCATE (fist_nonbond_env%rlist_lowsq(natom_types, natom_types))
432 7965 : ALLOCATE (fist_nonbond_env%ij_kind_full_fac(natom_types, natom_types))
433 518203 : fist_nonbond_env%ij_kind_full_fac = 1.0_dp
434 13904 : DO idim = 1, natom_types
435 271678 : DO jdim = idim, natom_types
436 269023 : IF ((use_potparm) .OR. (use_potparm14)) THEN
437 257694 : IF (use_potparm) THEN
438 257694 : rcut = SQRT(potparm%pot(idim, jdim)%pot%rcutsq)
439 257694 : fac = potparm%pot(idim, jdim)%pot%spl_f%rscale(1)
440 257694 : rlow = fac/(potparm%pot(idim, jdim)%pot%pair_spline_data(1)%spline_data%xn)
441 : ELSE
442 0 : rcut = SQRT(potparm14%pot(idim, jdim)%pot%rcutsq)
443 0 : fac = potparm14%pot(idim, jdim)%pot%spl_f%rscale(1)
444 0 : rlow = fac/(potparm14%pot(idim, jdim)%pot%pair_spline_data(1)%spline_data%xn)
445 : END IF
446 : ! Warning: rlist_rcut should only be used by the neighbor list
447 : ! algorithm. It is not the cutoff for the evaluation of the
448 : ! interactions because rlist_rcut includes the Verlet skin.
449 257694 : rcut = MAX(rcut, ewald_rcut) + verlet_skin
450 257694 : fist_nonbond_env%rlist_cut(idim, jdim) = rcut
451 257694 : fist_nonbond_env%rlist_cut(jdim, idim) = rcut
452 257694 : rlow = rlow*(1.06_dp)**2 ! 1.06_dp in order to have 1/2 Emax_spline
453 257694 : fist_nonbond_env%rlist_lowsq(idim, jdim) = rlow
454 257694 : fist_nonbond_env%rlist_lowsq(jdim, idim) = rlow
455 : ! In case of manybody potential the neighbor list will be full.
456 : ! This means that for each atom pair (a,b) of the current types,
457 : ! atom a is in the neighbor list of b and b is in the neighbor
458 : ! list of a. ij_kind_full_fac is used to correct for the double
459 : ! counting in the conventional pair potentials cause by this
460 : ! situation.
461 515278 : IF (ANY(potparm%pot(idim, jdim)%pot%type == tersoff_type)) THEN
462 : ! TODO: what if 14 is not of tersoff type while the normal
463 : ! nonbond is? (or the reverse). We'd better impose
464 : ! consistency.
465 118 : 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
467 : END IF
468 515391 : IF (ANY(potparm%pot(idim, jdim)%pot%type == siepmann_type)) THEN
469 : ! TODO:see tersoff_type
470 5 : 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
472 : END IF
473 515395 : IF (ANY(potparm%pot(idim, jdim)%pot%type == gal_type)) THEN
474 1 : 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
476 : END IF
477 515395 : IF (ANY(potparm%pot(idim, jdim)%pot%type == gal21_type)) THEN
478 1 : 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
480 : END IF
481 515384 : IF (ANY(potparm%pot(idim, jdim)%pot%type == nequip_type)) THEN
482 12 : 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
484 : END IF
485 : ELSE
486 : ! In case we don't use potparm for initialization let's account
487 : ! only for the real-space part of the Ewald sum.
488 80 : fist_nonbond_env%rlist_cut(idim, jdim) = ewald_rcut
489 80 : fist_nonbond_env%rlist_cut(jdim, idim) = ewald_rcut
490 80 : fist_nonbond_env%rlist_lowsq(idim, jdim) = 0.0_dp
491 80 : fist_nonbond_env%rlist_lowsq(jdim, idim) = 0.0_dp
492 : END IF
493 : END DO
494 : END DO
495 2655 : IF (use_potparm14) fist_nonbond_env%potparm14 => potparm14
496 2655 : IF (use_potparm) fist_nonbond_env%potparm => potparm
497 2655 : fist_nonbond_env%natom_types = natom_types
498 : ELSE
499 16 : NULLIFY (fist_nonbond_env%potparm)
500 16 : NULLIFY (fist_nonbond_env%potparm14)
501 : END IF
502 2671 : END SUBROUTINE init_fist_nonbond_env
503 :
504 : ! **************************************************************************************************
505 : !> \brief releases the given fist_nonbond_env (see doc/ReferenceCounting.html)
506 : !> \param fist_nonbond_env the object to release
507 : !> \par History
508 : !> 12.2002 created [fawzi]
509 : !> \author Fawzi Mohamed
510 : ! **************************************************************************************************
511 2671 : SUBROUTINE fist_nonbond_env_release(fist_nonbond_env)
512 : TYPE(fist_nonbond_env_type), INTENT(INOUT) :: fist_nonbond_env
513 :
514 2671 : IF (ASSOCIATED(fist_nonbond_env%nonbonded)) THEN
515 2501 : CALL fist_neighbor_deallocate(fist_nonbond_env%nonbonded)
516 : END IF
517 : ! Release potparm
518 2671 : CALL pair_potential_pp_release(fist_nonbond_env%potparm)
519 : ! Release potparm14
520 2671 : CALL pair_potential_pp_release(fist_nonbond_env%potparm14)
521 2671 : IF (ASSOCIATED(fist_nonbond_env%r_last_update)) THEN
522 2501 : DEALLOCATE (fist_nonbond_env%r_last_update)
523 : END IF
524 2671 : IF (ASSOCIATED(fist_nonbond_env%r_last_update_pbc)) THEN
525 2501 : DEALLOCATE (fist_nonbond_env%r_last_update_pbc)
526 : END IF
527 2671 : IF (ASSOCIATED(fist_nonbond_env%charges)) THEN
528 8 : DEALLOCATE (fist_nonbond_env%charges)
529 : END IF
530 2671 : IF (ASSOCIATED(fist_nonbond_env%eam_data)) THEN
531 12 : DEALLOCATE (fist_nonbond_env%eam_data)
532 : END IF
533 2671 : IF (ASSOCIATED(fist_nonbond_env%quip_data)) THEN
534 2 : IF (ASSOCIATED(fist_nonbond_env%quip_data%force)) THEN
535 2 : DEALLOCATE (fist_nonbond_env%quip_data%force)
536 : END IF
537 2 : IF (ASSOCIATED(fist_nonbond_env%quip_data%use_indices)) THEN
538 2 : DEALLOCATE (fist_nonbond_env%quip_data%use_indices)
539 : END IF
540 2 : DEALLOCATE (fist_nonbond_env%quip_data)
541 : END IF
542 2671 : IF (ASSOCIATED(fist_nonbond_env%nequip_data)) THEN
543 4 : IF (ASSOCIATED(fist_nonbond_env%nequip_data%force)) THEN
544 4 : DEALLOCATE (fist_nonbond_env%nequip_data%force)
545 : END IF
546 4 : IF (ASSOCIATED(fist_nonbond_env%nequip_data%use_indices)) THEN
547 4 : DEALLOCATE (fist_nonbond_env%nequip_data%use_indices)
548 : END IF
549 4 : CALL torch_model_release(fist_nonbond_env%nequip_data%model)
550 4 : DEALLOCATE (fist_nonbond_env%nequip_data)
551 : END IF
552 2671 : IF (ASSOCIATED(fist_nonbond_env%allegro_data)) THEN
553 4 : IF (ASSOCIATED(fist_nonbond_env%allegro_data%force)) THEN
554 4 : DEALLOCATE (fist_nonbond_env%allegro_data%force)
555 : END IF
556 4 : IF (ASSOCIATED(fist_nonbond_env%allegro_data%use_indices)) THEN
557 4 : DEALLOCATE (fist_nonbond_env%allegro_data%use_indices)
558 : END IF
559 4 : CALL torch_model_release(fist_nonbond_env%allegro_data%model)
560 4 : DEALLOCATE (fist_nonbond_env%allegro_data)
561 : END IF
562 2671 : IF (ASSOCIATED(fist_nonbond_env%deepmd_data)) THEN
563 2 : IF (ASSOCIATED(fist_nonbond_env%deepmd_data%force)) THEN
564 2 : DEALLOCATE (fist_nonbond_env%deepmd_data%force)
565 : END IF
566 2 : IF (ASSOCIATED(fist_nonbond_env%deepmd_data%use_indices)) THEN
567 2 : DEALLOCATE (fist_nonbond_env%deepmd_data%use_indices)
568 : END IF
569 2 : CALL deepmd_model_release(fist_nonbond_env%deepmd_data%model)
570 2 : DEALLOCATE (fist_nonbond_env%deepmd_data)
571 : END IF
572 2671 : IF (ASSOCIATED(fist_nonbond_env%rshell_last_update_pbc)) THEN
573 244 : DEALLOCATE (fist_nonbond_env%rshell_last_update_pbc)
574 : END IF
575 2671 : IF (ASSOCIATED(fist_nonbond_env%rcore_last_update_pbc)) THEN
576 244 : DEALLOCATE (fist_nonbond_env%rcore_last_update_pbc)
577 : END IF
578 2671 : IF (ASSOCIATED(fist_nonbond_env%cell_last_update)) THEN
579 2501 : CALL cell_release(fist_nonbond_env%cell_last_update)
580 : END IF
581 2671 : IF (ASSOCIATED(fist_nonbond_env%ij_kind_full_fac)) THEN
582 2655 : DEALLOCATE (fist_nonbond_env%ij_kind_full_fac)
583 : END IF
584 2671 : IF (ASSOCIATED(fist_nonbond_env%rlist_cut)) THEN
585 2655 : DEALLOCATE (fist_nonbond_env%rlist_cut)
586 : END IF
587 2671 : IF (ASSOCIATED(fist_nonbond_env%rlist_lowsq)) THEN
588 2655 : DEALLOCATE (fist_nonbond_env%rlist_lowsq)
589 : END IF
590 2671 : END SUBROUTINE fist_nonbond_env_release
591 :
592 0 : END MODULE fist_nonbond_env_types
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