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pair_potential_types.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \par History
10!> Teodoro Laino [Teo] 11.2005 : Reorganizing the structures to optimize
11!> memory management
12!> \author CJM
13! **************************************************************************************************
14MODULE pair_potential_types
15
16 USE ace_wrapper, ONLY: ace_model_type
17 USE kinds, ONLY: default_path_length,&
18 default_string_length,&
19 dp
20 USE memory_utilities, ONLY: reallocate
21 USE splines_types, ONLY: spline_data_p_copy,&
22 spline_data_p_release,&
23 spline_data_p_type,&
24 spline_factor_copy,&
25 spline_factor_release,&
26 spline_factor_type
27#include "./base/base_uses.f90"
28
29 IMPLICIT NONE
30
31 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'pair_potential_types'
32
33 PRIVATE
34 ! when adding a new nonbonded potential please update also the list_pot
35 ! used for the linear scaling screening of potential calculation
36 INTEGER, PUBLIC, PARAMETER :: multi_type = -1, &
37 nn_type = 0, &
38 lj_type = 1, &
39 lj_charmm_type = 2, &
40 ft_type = 3, &
41 wl_type = 4, &
42 gw_type = 5, &
43 ip_type = 6, &
44 ea_type = 7, &
45 b4_type = 8, &
46 bm_type = 9, &
47 gp_type = 10, &
48 tersoff_type = 11, &
49 ftd_type = 12, &
50 siepmann_type = 13, &
51 gal_type = 14, &
52 quip_type = 15, &
53 nequip_type = 16, &
54 allegro_type = 17, &
55 gal21_type = 18, &
56 tab_type = 19, &
57 deepmd_type = 20, &
58 ace_type = 21
59
60 INTEGER, PUBLIC, PARAMETER, DIMENSION(22) :: list_pot = (/nn_type, &
61 lj_type, &
62 lj_charmm_type, &
63 ft_type, &
64 wl_type, &
65 gw_type, &
66 ip_type, &
67 ea_type, &
68 b4_type, &
69 bm_type, &
70 gp_type, &
71 tersoff_type, &
72 ftd_type, &
73 siepmann_type, &
74 gal_type, &
75 quip_type, &
76 nequip_type, &
77 allegro_type, &
78 gal21_type, &
79 tab_type, &
80 deepmd_type, &
81 ace_type/)
82
83 ! Shell model
84 INTEGER, PUBLIC, PARAMETER :: nosh_nosh = 0, &
85 nosh_sh = 1, &
86 sh_sh = 2
87
88 INTEGER, PUBLIC, PARAMETER, DIMENSION(3) :: list_sh_type = (/nosh_nosh, nosh_sh, sh_sh/)
89
90 ! Single Spline generation info
91 REAL(kind=dp), PARAMETER, PUBLIC :: not_initialized = -huge(0.0_dp)
92 INTEGER, PARAMETER, DIMENSION(2), PUBLIC :: do_potential_single_allocation = (/lj_type, lj_charmm_type/)
93 INTEGER, PARAMETER, DIMENSION(2), PUBLIC :: no_potential_single_allocation = (/-huge(0), -huge(0)/)
94 INTEGER, DIMENSION(2), PUBLIC :: potential_single_allocation
95
96 PUBLIC :: pair_potential_reallocate
97
98 PUBLIC :: pair_potential_single_copy, &
99 pair_potential_single_add, &
100 pair_potential_single_clean, &
101 pair_potential_single_type
102
103 PUBLIC :: pair_potential_pp_create, &
104 pair_potential_pp_release, &
105 pair_potential_pp_type
106
107 PUBLIC :: pair_potential_p_type, &
108 pair_potential_p_release
109
110 PUBLIC :: ft_pot_type, &
111 ipbv_pot_type, &
112 eam_pot_type, &
113 quip_pot_type, &
114 nequip_pot_type, &
115 allegro_pot_type, &
116 deepmd_pot_type, &
117 ace_pot_type, &
118 tersoff_pot_type, &
119 siepmann_pot_type, &
120 gal_pot_type, &
121 gal21_pot_type, &
122 tab_pot_type
123
124 PUBLIC :: pair_potential_lj_create
125 PUBLIC :: compare_pot
126
127! **************************************************************************************************
128 TYPE ipbv_pot_type
129 REAL(kind=dp), DIMENSION(2:15) :: a = 0.0_dp
130 REAL(kind=dp) :: rcore = 0.0_dp
131 REAL(kind=dp) :: m = 0.0_dp
132 REAL(kind=dp) :: b = 0.0_dp
133 END TYPE ipbv_pot_type
134
135! **************************************************************************************************
136 TYPE lj_pot_type
137 REAL(kind=dp) :: epsilon = 0.0_dp
138 REAL(kind=dp) :: sigma6 = 0.0_dp
139 REAL(kind=dp) :: sigma12 = 0.0_dp
140 END TYPE lj_pot_type
141
142! **************************************************************************************************
143 TYPE ft_pot_type
144 REAL(kind=dp) :: a = 0.0_dp
145 REAL(kind=dp) :: b = 0.0_dp
146 REAL(kind=dp) :: c = 0.0_dp
147 REAL(kind=dp) :: d = 0.0_dp
148 END TYPE ft_pot_type
149
150! **************************************************************************************************
151 TYPE ftd_pot_type
152 REAL(kind=dp) :: a = 0.0_dp
153 REAL(kind=dp) :: b = 0.0_dp
154 REAL(kind=dp) :: c = 0.0_dp
155 REAL(kind=dp) :: d = 0.0_dp
156 REAL(kind=dp), DIMENSION(2) :: bd = 0.0_dp
157 END TYPE ftd_pot_type
158
159! **************************************************************************************************
160 TYPE williams_pot_type
161 REAL(kind=dp) :: a = 0.0_dp
162 REAL(kind=dp) :: b = 0.0_dp
163 REAL(kind=dp) :: c = 0.0_dp
164 END TYPE williams_pot_type
165
166! **************************************************************************************************
167 TYPE goodwin_pot_type
168 REAL(kind=dp) :: vr0 = 0.0_dp
169 REAL(kind=dp) :: m = 0.0_dp, mc = 0.0_dp
170 REAL(kind=dp) :: d = 0.0_dp, dc = 0.0_dp
171 END TYPE goodwin_pot_type
172
173! **************************************************************************************************
174 TYPE eam_pot_type
175 CHARACTER(LEN=default_path_length) :: eam_file_name = ""
176 INTEGER :: npoints = 0
177 REAL(kind=dp) :: drar = 0.0_dp, drhoar = 0.0_dp, acutal = 0.0_dp
178 REAL(kind=dp), POINTER, DIMENSION(:) :: rho => null(), phi => null(), frho => null(), rhoval => null(), rval => null()
179 REAL(kind=dp), POINTER, DIMENSION(:) :: rhop => null(), phip => null(), frhop => null()
180 END TYPE eam_pot_type
181
182! **************************************************************************************************
183 TYPE ace_pot_type
184 CHARACTER(LEN=default_path_length) :: ace_file_name = 'NULL'
185 INTEGER :: atom_ace_type = 0
186 TYPE(ace_model_type) :: model = ace_model_type()
187 END TYPE ace_pot_type
188
189! **************************************************************************************************
190 TYPE deepmd_pot_type
191 CHARACTER(LEN=default_path_length) :: deepmd_file_name = 'NULL'
192 INTEGER :: atom_deepmd_type = 0
193 END TYPE deepmd_pot_type
194
195! **************************************************************************************************
196 TYPE quip_pot_type
197 CHARACTER(LEN=default_path_length) :: quip_file_name = ""
198 CHARACTER(LEN=1024) :: init_args = ""
199 CHARACTER(LEN=1024) :: calc_args = ""
200 END TYPE quip_pot_type
201
202! **************************************************************************************************
203 TYPE nequip_pot_type
204 CHARACTER(LEN=default_path_length) :: nequip_file_name = 'NULL', nequip_version = 'NULL', &
205 unit_coords = 'NULL', unit_forces = 'NULL', &
206 unit_energy = 'NULL', unit_cell = 'NULL'
207 CHARACTER(LEN=100), DIMENSION(:), ALLOCATABLE :: type_names_torch
208 REAL(kind=dp) :: rcutsq = 0.0_dp, unit_coords_val = 1.0_dp, &
209 unit_forces_val = 1.0_dp, unit_energy_val = 1.0_dp, &
210 unit_cell_val = 1.0_dp
211 LOGICAL :: do_nequip_sp = .false.
212 END TYPE nequip_pot_type
213
214! **************************************************************************************************
215 TYPE allegro_pot_type
216 CHARACTER(LEN=default_path_length) :: allegro_file_name = 'NULL', unit_cell = 'NULL', &
217 nequip_version = 'NULL', unit_coords = 'NULL', &
218 unit_forces = 'NULL', unit_energy = 'NULL'
219
220 CHARACTER(LEN=100), DIMENSION(:), ALLOCATABLE :: type_names_torch
221
222 REAL(kind=dp) :: rcutsq = 0.0_dp, unit_coords_val = 1.0_dp, &
223 unit_forces_val = 1.0_dp, unit_cell_val = 1.0_dp, &
224 unit_energy_val = 1.0_dp
225 LOGICAL :: do_allegro_sp = .false.
226 END TYPE allegro_pot_type
227
228! **************************************************************************************************
229 TYPE buck4ran_pot_type
230 REAL(kind=dp) :: a = 0.0_dp
231 REAL(kind=dp) :: b = 0.0_dp
232 REAL(kind=dp) :: c = 0.0_dp
233 REAL(kind=dp) :: r1 = 0.0_dp
234 REAL(kind=dp) :: r2 = 0.0_dp
235 REAL(kind=dp) :: r3 = 0.0_dp
236 INTEGER :: npoly1 = 0, npoly2 = 0
237 REAL(kind=dp), DIMENSION(0:10) :: poly1 = 0.0_dp
238 REAL(kind=dp), DIMENSION(0:10) :: poly2 = 0.0_dp
239 END TYPE buck4ran_pot_type
240
241! **************************************************************************************************
242 TYPE buckmorse_pot_type
243 REAL(kind=dp) :: f0 = 0.0_dp
244 REAL(kind=dp) :: a1 = 0.0_dp
245 REAL(kind=dp) :: a2 = 0.0_dp
246 REAL(kind=dp) :: b1 = 0.0_dp
247 REAL(kind=dp) :: b2 = 0.0_dp
248 REAL(kind=dp) :: c = 0.0_dp
249 REAL(kind=dp) :: d = 0.0_dp
250 REAL(kind=dp) :: r0 = 0.0_dp
251 REAL(kind=dp) :: beta = 0.0_dp
252 END TYPE buckmorse_pot_type
253
254! **************************************************************************************************
255 TYPE gp_pot_type
256 INTEGER :: myid = 0
257 CHARACTER(LEN=default_path_length) :: potential = ""
258 CHARACTER(LEN=default_string_length), &
259 POINTER, DIMENSION(:) :: parameters => null(), units => null()
260 CHARACTER(LEN=default_string_length) :: variables = ""
261 REAL(kind=dp), DIMENSION(:), POINTER :: values => null()
262 END TYPE gp_pot_type
263
264! **************************************************************************************************
265 TYPE tersoff_pot_type
266 ! Get this stuff from the PRB V38, N14 9902 (1988) by Tersoff
267 REAL(kind=dp) :: a = 0.0_dp
268 REAL(kind=dp) :: b = 0.0_dp
269 REAL(kind=dp) :: lambda1 = 0.0_dp
270 REAL(kind=dp) :: lambda2 = 0.0_dp
271 REAL(kind=dp) :: alpha = 0.0_dp
272 REAL(kind=dp) :: beta = 0.0_dp
273 REAL(kind=dp) :: n = 0.0_dp
274 REAL(kind=dp) :: c = 0.0_dp
275 REAL(kind=dp) :: d = 0.0_dp
276 REAL(kind=dp) :: h = 0.0_dp
277 REAL(kind=dp) :: lambda3 = 0.0_dp
278 REAL(kind=dp) :: bigr = 0.0_dp ! Used to be R = Rij + D
279 REAL(kind=dp) :: bigd = 0.0_dp ! Used to be D = Rij - D
280 REAL(kind=dp) :: rcutsq = 0.0_dp ! Always set to (bigR+bigD)^2
281 END TYPE tersoff_pot_type
282
283! **************************************************************************************************
284 TYPE siepmann_pot_type
285 REAL(kind=dp) :: b = 0.0_dp
286 REAL(kind=dp) :: d = 0.0_dp
287 REAL(kind=dp) :: e = 0.0_dp
288 REAL(kind=dp) :: f = 0.0_dp
289 REAL(kind=dp) :: beta = 0.0_dp
290 REAL(kind=dp) :: rcutsq = 0.0_dp
291 LOGICAL :: allow_oh_formation = .false.
292 LOGICAL :: allow_h3o_formation = .false.
293 LOGICAL :: allow_o_formation = .false.
294 END TYPE siepmann_pot_type
295
296! **************************************************************************************************
297 TYPE gal_pot_type
298 CHARACTER(LEN=2) :: met1 = ""
299 CHARACTER(LEN=2) :: met2 = ""
300 REAL(kind=dp) :: epsilon = 0.0_dp
301 REAL(kind=dp) :: bxy = 0.0_dp
302 REAL(kind=dp) :: bz = 0.0_dp
303 REAL(kind=dp) :: r1 = 0.0_dp
304 REAL(kind=dp) :: r2 = 0.0_dp
305 REAL(kind=dp) :: a1 = 0.0_dp
306 REAL(kind=dp) :: a2 = 0.0_dp
307 REAL(kind=dp) :: a3 = 0.0_dp
308 REAL(kind=dp) :: a4 = 0.0_dp
309 REAL(kind=dp) :: a = 0.0_dp
310 REAL(kind=dp) :: b = 0.0_dp
311 REAL(kind=dp) :: c = 0.0_dp
312 REAL(kind=dp), POINTER, DIMENSION(:) :: gcn => null()
313 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: n_vectors
314 REAL(kind=dp) :: rcutsq = 0.0_dp
315 LOGICAL :: express = .false.
316 END TYPE gal_pot_type
317
318! **************************************************************************************************
319
320 TYPE gal21_pot_type
321 CHARACTER(LEN=2) :: met1 = ""
322 CHARACTER(LEN=2) :: met2 = ""
323 REAL(kind=dp) :: epsilon1 = 0.0_dp
324 REAL(kind=dp) :: epsilon2 = 0.0_dp
325 REAL(kind=dp) :: epsilon3 = 0.0_dp
326 REAL(kind=dp) :: bxy1 = 0.0_dp
327 REAL(kind=dp) :: bxy2 = 0.0_dp
328 REAL(kind=dp) :: bz1 = 0.0_dp
329 REAL(kind=dp) :: bz2 = 0.0_dp
330 REAL(kind=dp) :: r1 = 0.0_dp
331 REAL(kind=dp) :: r2 = 0.0_dp
332 REAL(kind=dp) :: a11 = 0.0_dp
333 REAL(kind=dp) :: a12 = 0.0_dp
334 REAL(kind=dp) :: a13 = 0.0_dp
335 REAL(kind=dp) :: a21 = 0.0_dp
336 REAL(kind=dp) :: a22 = 0.0_dp
337 REAL(kind=dp) :: a23 = 0.0_dp
338 REAL(kind=dp) :: a31 = 0.0_dp
339 REAL(kind=dp) :: a32 = 0.0_dp
340 REAL(kind=dp) :: a33 = 0.0_dp
341 REAL(kind=dp) :: a41 = 0.0_dp
342 REAL(kind=dp) :: a42 = 0.0_dp
343 REAL(kind=dp) :: a43 = 0.0_dp
344 REAL(kind=dp) :: ao1 = 0.0_dp
345 REAL(kind=dp) :: ao2 = 0.0_dp
346 REAL(kind=dp) :: bo1 = 0.0_dp
347 REAL(kind=dp) :: bo2 = 0.0_dp
348 REAL(kind=dp) :: c = 0.0_dp
349 REAL(kind=dp) :: ah1 = 0.0_dp
350 REAL(kind=dp) :: ah2 = 0.0_dp
351 REAL(kind=dp) :: bh1 = 0.0_dp
352 REAL(kind=dp) :: bh2 = 0.0_dp
353 REAL(kind=dp), POINTER, DIMENSION(:) :: gcn => null()
354 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: n_vectors
355 REAL(kind=dp) :: rcutsq = 0.0_dp
356 LOGICAL :: express = .false.
357 END TYPE gal21_pot_type
358
359! **************************************************************************************************
360
361 TYPE tab_pot_type
362 CHARACTER(LEN=default_path_length) :: tabpot_file_name = ""
363 INTEGER :: npoints = 0, index = 0
364 REAL(kind=dp) :: dr = 0.0_dp, rcut = 0.0_dp
365 REAL(kind=dp), POINTER, DIMENSION(:) :: r => null(), e => null(), f => null()
366 END TYPE tab_pot_type
367
368! **************************************************************************************************
369
370 TYPE pot_set_type
371 REAL(kind=dp) :: rmin = 0.0_dp, rmax = 0.0_dp
372 TYPE(ipbv_pot_type), POINTER :: ipbv => null()
373 TYPE(gp_pot_type), POINTER :: gp => null()
374 TYPE(lj_pot_type), POINTER :: lj => null()
375 TYPE(ft_pot_type), POINTER :: ft => null()
376 TYPE(williams_pot_type), POINTER :: willis => null()
377 TYPE(goodwin_pot_type), POINTER :: goodwin => null()
378 TYPE(eam_pot_type), POINTER :: eam => null()
379 TYPE(quip_pot_type), POINTER :: quip => null()
380 TYPE(nequip_pot_type), POINTER :: nequip => null()
381 TYPE(allegro_pot_type), POINTER :: allegro => null()
382 TYPE(ace_pot_type), POINTER :: ace => null()
383 TYPE(deepmd_pot_type), POINTER :: deepmd => null()
384 TYPE(buck4ran_pot_type), POINTER :: buck4r => null()
385 TYPE(buckmorse_pot_type), POINTER :: buckmo => null()
386 TYPE(tersoff_pot_type), POINTER :: tersoff => null()
387 TYPE(siepmann_pot_type), POINTER :: siepmann => null()
388 TYPE(gal_pot_type), POINTER :: gal => null()
389 TYPE(gal21_pot_type), POINTER :: gal21 => null()
390 TYPE(ftd_pot_type), POINTER :: ftd => null()
391 TYPE(tab_pot_type), POINTER :: tab => null()
392 END TYPE pot_set_type
393
394! **************************************************************************************************
395 TYPE pair_potential_single_type
396 REAL(kind=dp) :: rcutsq = 0.0_dp
397 REAL(kind=dp) :: e_fac = 0.0_dp
398 REAL(kind=dp) :: e_fcc = 0.0_dp
399 REAL(kind=dp) :: e_fcs = 0.0_dp
400 REAL(kind=dp) :: e_fsc = 0.0_dp
401 REAL(kind=dp) :: z1 = 0.0_dp
402 REAL(kind=dp) :: z2 = 0.0_dp
403 REAL(kind=dp), DIMENSION(0:5) :: zbl_poly = 0.0_dp
404 REAL(kind=dp), DIMENSION(2) :: zbl_rcut = 0.0_dp
405 LOGICAL :: undef = .false., & ! non-bonding interaction not defined
406 no_mb = .false., & ! no many-body potential
407 no_pp = .false. ! no pair (=two-body) potential
408 INTEGER :: shell_type = 0
409 CHARACTER(LEN=default_string_length) :: at1 = ""
410 CHARACTER(LEN=default_string_length) :: at2 = ""
411 INTEGER, POINTER, DIMENSION(:) :: TYPE => null()
412 TYPE(pot_set_type), POINTER, DIMENSION(:) :: set => null()
413 TYPE(spline_data_p_type), POINTER, DIMENSION(:) :: pair_spline_data => null()
414 TYPE(spline_factor_type), POINTER :: spl_f => null()
415 END TYPE pair_potential_single_type
416
417! **************************************************************************************************
418 TYPE pair_potential_type
419 TYPE(pair_potential_single_type), POINTER :: pot => null()
420 END TYPE pair_potential_type
421
422! **************************************************************************************************
423 TYPE pair_potential_p_type
424 TYPE(pair_potential_type), DIMENSION(:), POINTER :: pot => null()
425 END TYPE pair_potential_p_type
426
427! **************************************************************************************************
428 TYPE pair_potential_pp_type
429 TYPE(pair_potential_type), DIMENSION(:, :), POINTER :: pot => null()
430 END TYPE pair_potential_pp_type
431
432CONTAINS
433
434! **************************************************************************************************
435!> \brief compare two different potentials
436!> \param pot1 ...
437!> \param pot2 ...
438!> \param compare ...
439!> \author Teodoro Laino [teo] 05.2006
440! **************************************************************************************************
441 SUBROUTINE compare_pot(pot1, pot2, compare)
442 TYPE(pair_potential_single_type), POINTER :: pot1, pot2
443 LOGICAL, INTENT(OUT) :: compare
444
445 INTEGER :: i
446 LOGICAL :: mycompare
447
448 compare = .false.
449 ! Preliminary checks
450
451 cpassert(ASSOCIATED(pot1%type))
452 cpassert(ASSOCIATED(pot2%type))
453 IF (SIZE(pot1%type) /= SIZE(pot2%type)) RETURN
454 IF (any(pot1%type /= pot2%type)) RETURN
455
456 ! Checking the real values of parameters
457 cpassert(ASSOCIATED(pot1%set))
458 cpassert(ASSOCIATED(pot2%set))
459 DO i = 1, SIZE(pot1%type)
460 mycompare = .false.
461 SELECT CASE (pot1%type(i))
462 CASE (lj_type, lj_charmm_type)
463 IF ((pot1%set(i)%lj%epsilon == pot2%set(i)%lj%epsilon) .AND. &
464 (pot1%set(i)%lj%sigma6 == pot2%set(i)%lj%sigma6) .AND. &
465 (pot1%set(i)%lj%sigma12 == pot2%set(i)%lj%sigma12)) mycompare = .true.
466 CASE (wl_type)
467 IF ((pot1%set(i)%willis%a == pot2%set(i)%willis%a) .AND. &
468 (pot1%set(i)%willis%b == pot2%set(i)%willis%b) .AND. &
469 (pot1%set(i)%willis%c == pot2%set(i)%willis%c)) mycompare = .true.
470 CASE (gw_type)
471 IF ((pot1%set(i)%goodwin%vr0 == pot2%set(i)%goodwin%vr0) .AND. &
472 (pot1%set(i)%goodwin%m == pot2%set(i)%goodwin%m) .AND. &
473 (pot1%set(i)%goodwin%mc == pot2%set(i)%goodwin%mc) .AND. &
474 (pot1%set(i)%goodwin%d == pot2%set(i)%goodwin%d) .AND. &
475 (pot1%set(i)%goodwin%dc == pot2%set(i)%goodwin%dc)) mycompare = .true.
476 CASE (ea_type)
477 ! Compare only if EAM have the same number of points
478 IF (pot1%set(i)%eam%npoints == pot2%set(i)%eam%npoints) THEN
479 IF ((pot1%set(i)%eam%drar == pot2%set(i)%eam%drar) .AND. &
480 (pot1%set(i)%eam%drhoar == pot2%set(i)%eam%drhoar) .AND. &
481 (pot1%set(i)%eam%acutal == pot2%set(i)%eam%acutal) .AND. &
482 (sum(abs(pot1%set(i)%eam%rho - pot2%set(i)%eam%rho)) == 0.0_dp) .AND. &
483 (sum(abs(pot1%set(i)%eam%phi - pot2%set(i)%eam%phi)) == 0.0_dp) .AND. &
484 (sum(abs(pot1%set(i)%eam%frho - pot2%set(i)%eam%frho)) == 0.0_dp) .AND. &
485 (sum(abs(pot1%set(i)%eam%rhoval - pot2%set(i)%eam%rhoval)) == 0.0_dp) .AND. &
486 (sum(abs(pot1%set(i)%eam%rval - pot2%set(i)%eam%rval)) == 0.0_dp) .AND. &
487 (sum(abs(pot1%set(i)%eam%rhop - pot2%set(i)%eam%rhop)) == 0.0_dp) .AND. &
488 (sum(abs(pot1%set(i)%eam%phip - pot2%set(i)%eam%phip)) == 0.0_dp) .AND. &
489 (sum(abs(pot1%set(i)%eam%frhop - pot2%set(i)%eam%frhop)) == 0.0_dp)) mycompare = .true.
490 END IF
491 CASE (ace_type)
492 IF ((pot1%set(i)%ace%ace_file_name == pot2%set(i)%ace%ace_file_name) .AND. &
493 (pot1%set(i)%ace%atom_ace_type == pot2%set(i)%ace%atom_ace_type)) mycompare = .true.
494 CASE (deepmd_type)
495 IF ((pot1%set(i)%deepmd%deepmd_file_name == pot2%set(i)%deepmd%deepmd_file_name) .AND. &
496 (pot1%set(i)%deepmd%atom_deepmd_type == pot2%set(i)%deepmd%atom_deepmd_type)) mycompare = .true.
497 CASE (quip_type)
498 IF ((pot1%set(i)%quip%quip_file_name == pot2%set(i)%quip%quip_file_name) .AND. &
499 (pot1%set(i)%quip%init_args == pot2%set(i)%quip%init_args) .AND. &
500 (pot1%set(i)%quip%calc_args == pot2%set(i)%quip%calc_args)) mycompare = .true.
501 CASE (nequip_type)
502 IF ((pot1%set(i)%nequip%nequip_file_name == pot2%set(i)%nequip%nequip_file_name) .AND. &
503 (pot1%set(i)%nequip%unit_coords == pot2%set(i)%nequip%unit_coords) .AND. &
504 (pot1%set(i)%nequip%unit_forces == pot2%set(i)%nequip%unit_forces) .AND. &
505 (pot1%set(i)%nequip%unit_energy == pot2%set(i)%nequip%unit_energy) .AND. &
506 (pot1%set(i)%nequip%unit_cell == pot2%set(i)%nequip%unit_cell)) mycompare = .true.
507 CASE (allegro_type)
508 IF ((pot1%set(i)%allegro%allegro_file_name == pot2%set(i)%allegro%allegro_file_name) .AND. &
509 (pot1%set(i)%allegro%unit_coords == pot2%set(i)%allegro%unit_coords) .AND. &
510 (pot1%set(i)%allegro%unit_forces == pot2%set(i)%allegro%unit_forces) .AND. &
511 (pot1%set(i)%allegro%unit_energy == pot2%set(i)%allegro%unit_energy) .AND. &
512 (pot1%set(i)%allegro%unit_cell == pot2%set(i)%allegro%unit_cell)) mycompare = .true.
513 CASE (ft_type)
514 IF ((pot1%set(i)%ft%A == pot2%set(i)%ft%A) .AND. &
515 (pot1%set(i)%ft%B == pot2%set(i)%ft%B) .AND. &
516 (pot1%set(i)%ft%C == pot2%set(i)%ft%C) .AND. &
517 (pot1%set(i)%ft%D == pot2%set(i)%ft%D)) mycompare = .true.
518 CASE (ftd_type)
519 IF ((pot1%set(i)%ftd%A == pot2%set(i)%ftd%A) .AND. &
520 (pot1%set(i)%ftd%B == pot2%set(i)%ftd%B) .AND. &
521 (pot1%set(i)%ftd%C == pot2%set(i)%ftd%C) .AND. &
522 (pot1%set(i)%ftd%D == pot2%set(i)%ftd%D) .AND. &
523 (all(pot1%set(i)%ftd%BD(:) == pot2%set(i)%ftd%BD(:)))) mycompare = .true.
524 CASE (ip_type)
525 IF ((sum(abs(pot1%set(i)%ipbv%a - pot2%set(i)%ipbv%a)) == 0.0_dp) .AND. &
526 (pot1%set(i)%ipbv%rcore == pot2%set(i)%ipbv%rcore) .AND. &
527 (pot1%set(i)%ipbv%m == pot2%set(i)%ipbv%m) .AND. &
528 (pot1%set(i)%ipbv%b == pot2%set(i)%ipbv%b)) mycompare = .true.
529 CASE (tersoff_type)
530 IF ((pot1%set(i)%tersoff%A == pot2%set(i)%tersoff%A) .AND. &
531 (pot1%set(i)%tersoff%B == pot2%set(i)%tersoff%B) .AND. &
532 (pot1%set(i)%tersoff%lambda1 == pot2%set(i)%tersoff%lambda1) .AND. &
533 (pot1%set(i)%tersoff%lambda2 == pot2%set(i)%tersoff%lambda2) .AND. &
534 (pot1%set(i)%tersoff%alpha == pot2%set(i)%tersoff%alpha) .AND. &
535 (pot1%set(i)%tersoff%beta == pot2%set(i)%tersoff%beta) .AND. &
536 (pot1%set(i)%tersoff%n == pot2%set(i)%tersoff%n) .AND. &
537 (pot1%set(i)%tersoff%c == pot2%set(i)%tersoff%c) .AND. &
538 (pot1%set(i)%tersoff%d == pot2%set(i)%tersoff%d) .AND. &
539 (pot1%set(i)%tersoff%h == pot2%set(i)%tersoff%h) .AND. &
540 (pot1%set(i)%tersoff%lambda3 == pot2%set(i)%tersoff%lambda3) .AND. &
541 (pot1%set(i)%tersoff%rcutsq == pot2%set(i)%tersoff%rcutsq) .AND. &
542 (pot1%set(i)%tersoff%bigR == pot2%set(i)%tersoff%bigR) .AND. &
543 (pot1%set(i)%tersoff%bigD == pot2%set(i)%tersoff%bigD)) mycompare = .true.
544 CASE (siepmann_type)
545 IF ((pot1%set(i)%siepmann%B == pot2%set(i)%siepmann%B) .AND. &
546 (pot1%set(i)%siepmann%D == pot2%set(i)%siepmann%D) .AND. &
547 (pot1%set(i)%siepmann%E == pot2%set(i)%siepmann%E) .AND. &
548 (pot1%set(i)%siepmann%F == pot2%set(i)%siepmann%F) .AND. &
549 (pot1%set(i)%siepmann%beta == pot2%set(i)%siepmann%beta) .AND. &
550 (pot1%set(i)%siepmann%rcutsq == pot2%set(i)%siepmann%rcutsq) .AND. &
551 (pot1%set(i)%siepmann%allow_oh_formation .EQV. &
552 pot2%set(i)%siepmann%allow_oh_formation) .AND. &
553 (pot1%set(i)%siepmann%allow_o_formation .EQV. &
554 pot2%set(i)%siepmann%allow_o_formation) .AND. &
555 (pot1%set(i)%siepmann%allow_h3o_formation .EQV. &
556 pot2%set(i)%siepmann%allow_h3o_formation)) mycompare = .true.
557 CASE (gal_type)
558 IF ((pot1%set(i)%gal%epsilon == pot2%set(i)%gal%epsilon) .AND. &
559 (pot1%set(i)%gal%bxy == pot2%set(i)%gal%bxy) .AND. &
560 (pot1%set(i)%gal%bz == pot2%set(i)%gal%bz) .AND. &
561 (pot1%set(i)%gal%r1 == pot2%set(i)%gal%r1) .AND. &
562 (pot1%set(i)%gal%r2 == pot2%set(i)%gal%r2) .AND. &
563 (pot1%set(i)%gal%a1 == pot2%set(i)%gal%a1) .AND. &
564 (pot1%set(i)%gal%a2 == pot2%set(i)%gal%a2) .AND. &
565 (pot1%set(i)%gal%a3 == pot2%set(i)%gal%a3) .AND. &
566 (pot1%set(i)%gal%a4 == pot2%set(i)%gal%a4) .AND. &
567 (pot1%set(i)%gal%a == pot2%set(i)%gal%a) .AND. &
568 (pot1%set(i)%gal%b == pot2%set(i)%gal%b) .AND. &
569 (pot1%set(i)%gal%c == pot2%set(i)%gal%c) .AND. &
570 (pot1%set(i)%gal%express .EQV. &
571 pot2%set(i)%gal%express) .AND. &
572 (pot1%set(i)%gal%rcutsq == pot2%set(i)%gal%rcutsq)) mycompare = .true.
573 CASE (gal21_type)
574 IF ((pot1%set(i)%gal21%epsilon1 == pot2%set(i)%gal21%epsilon1) .AND. &
575 (pot1%set(i)%gal21%epsilon2 == pot2%set(i)%gal21%epsilon2) .AND. &
576 (pot1%set(i)%gal21%epsilon3 == pot2%set(i)%gal21%epsilon3) .AND. &
577 (pot1%set(i)%gal21%bxy1 == pot2%set(i)%gal21%bxy1) .AND. &
578 (pot1%set(i)%gal21%bxy2 == pot2%set(i)%gal21%bxy1) .AND. &
579 (pot1%set(i)%gal21%bz1 == pot2%set(i)%gal21%bz1) .AND. &
580 (pot1%set(i)%gal21%bz2 == pot2%set(i)%gal21%bz2) .AND. &
581 (pot1%set(i)%gal21%r1 == pot2%set(i)%gal21%r1) .AND. &
582 (pot1%set(i)%gal21%r2 == pot2%set(i)%gal21%r2) .AND. &
583 (pot1%set(i)%gal21%a11 == pot2%set(i)%gal21%a11) .AND. &
584 (pot1%set(i)%gal21%a12 == pot2%set(i)%gal21%a12) .AND. &
585 (pot1%set(i)%gal21%a13 == pot2%set(i)%gal21%a13) .AND. &
586 (pot1%set(i)%gal21%a21 == pot2%set(i)%gal21%a21) .AND. &
587 (pot1%set(i)%gal21%a22 == pot2%set(i)%gal21%a22) .AND. &
588 (pot1%set(i)%gal21%a23 == pot2%set(i)%gal21%a23) .AND. &
589 (pot1%set(i)%gal21%a31 == pot2%set(i)%gal21%a31) .AND. &
590 (pot1%set(i)%gal21%a32 == pot2%set(i)%gal21%a32) .AND. &
591 (pot1%set(i)%gal21%a33 == pot2%set(i)%gal21%a33) .AND. &
592 (pot1%set(i)%gal21%a41 == pot2%set(i)%gal21%a41) .AND. &
593 (pot1%set(i)%gal21%a42 == pot2%set(i)%gal21%a42) .AND. &
594 (pot1%set(i)%gal21%a43 == pot2%set(i)%gal21%a43) .AND. &
595 (pot1%set(i)%gal21%AO1 == pot2%set(i)%gal21%AO1) .AND. &
596 (pot1%set(i)%gal21%AO2 == pot2%set(i)%gal21%AO2) .AND. &
597 (pot1%set(i)%gal21%BO1 == pot2%set(i)%gal21%BO1) .AND. &
598 (pot1%set(i)%gal21%BO2 == pot2%set(i)%gal21%BO2) .AND. &
599 (pot1%set(i)%gal21%c == pot2%set(i)%gal21%c) .AND. &
600 (pot1%set(i)%gal21%AH1 == pot2%set(i)%gal21%AH1) .AND. &
601 (pot1%set(i)%gal21%AH2 == pot2%set(i)%gal21%AH2) .AND. &
602 (pot1%set(i)%gal21%BH1 == pot2%set(i)%gal21%BH1) .AND. &
603 (pot1%set(i)%gal21%BH2 == pot2%set(i)%gal21%BH2) .AND. &
604 (pot1%set(i)%gal21%express .EQV. &
605 pot2%set(i)%gal21%express) .AND. &
606 (pot1%set(i)%gal21%rcutsq == pot2%set(i)%gal21%rcutsq)) mycompare = .true.
607
608 END SELECT
609 mycompare = mycompare .AND. &
610 (pot1%set(i)%rmin == pot2%set(i)%rmin) .AND. (pot1%set(i)%rmax == pot2%set(i)%rmax)
611 IF ((mycompare) .AND. (i == 1)) compare = .true.
612 compare = compare .AND. mycompare
613 END DO
614
615 END SUBROUTINE compare_pot
616
617! **************************************************************************************************
618!> \brief Creates the potential parameter type
619!> \param potparm ...
620!> \param nset ...
621!> \author Teodoro Laino [teo] 11.2005
622! **************************************************************************************************
623 SUBROUTINE pair_potential_single_create(potparm, nset)
624 TYPE(pair_potential_single_type), POINTER :: potparm
625 INTEGER, INTENT(IN), OPTIONAL :: nset
626
627 INTEGER :: i, lnset
628
629 cpassert(.NOT. ASSOCIATED(potparm))
630 ALLOCATE (potparm)
631 lnset = 1
632 IF (PRESENT(nset)) lnset = nset
633 ! Standard allocation to size 1
634 ALLOCATE (potparm%type(lnset))
635 ALLOCATE (potparm%set(lnset))
636 NULLIFY (potparm%spl_f, &
637 potparm%pair_spline_data)
638 DO i = 1, lnset
639 potparm%set(i)%rmin = not_initialized
640 potparm%set(i)%rmax = not_initialized
641 NULLIFY (potparm%set(i)%ipbv, &
642 potparm%set(i)%lj, &
643 potparm%set(i)%gp, &
644 potparm%set(i)%ft, &
645 potparm%set(i)%willis, &
646 potparm%set(i)%goodwin, &
647 potparm%set(i)%eam, &
648 potparm%set(i)%quip, &
649 potparm%set(i)%nequip, &
650 potparm%set(i)%allegro, &
651 potparm%set(i)%ace, &
652 potparm%set(i)%deepmd, &
653 potparm%set(i)%buck4r, &
654 potparm%set(i)%buckmo, &
655 potparm%set(i)%tersoff, &
656 potparm%set(i)%siepmann, &
657 potparm%set(i)%gal, &
658 potparm%set(i)%gal21, &
659 potparm%set(i)%ftd, &
660 potparm%set(i)%tab)
661 END DO
662 CALL pair_potential_single_clean(potparm)
663 END SUBROUTINE pair_potential_single_create
664
665! **************************************************************************************************
666!> \brief Cleans the potential parameter type
667!> \param potparm ...
668!> \author unknown
669! **************************************************************************************************
670 SUBROUTINE pair_potential_single_clean(potparm)
671 TYPE(pair_potential_single_type), POINTER :: potparm
672
673 INTEGER :: i
674
675 potparm%type = nn_type
676 potparm%shell_type = nosh_nosh
677 potparm%undef = .true.
678 potparm%no_pp = .false.
679 potparm%no_mb = .false.
680 potparm%at1 = 'NULL'
681 potparm%at2 = 'NULL'
682 potparm%rcutsq = 0.0_dp
683 IF (ASSOCIATED(potparm%pair_spline_data)) &
684 CALL spline_data_p_release(potparm%pair_spline_data)
685 IF (ASSOCIATED(potparm%spl_f)) &
686 CALL spline_factor_release(potparm%spl_f)
687
688 DO i = 1, SIZE(potparm%type)
689 potparm%set(i)%rmin = not_initialized
690 potparm%set(i)%rmax = not_initialized
691 CALL pair_potential_lj_clean(potparm%set(i)%lj)
692 CALL pair_potential_williams_clean(potparm%set(i)%willis)
693 CALL pair_potential_goodwin_clean(potparm%set(i)%goodwin)
694 CALL pair_potential_eam_clean(potparm%set(i)%eam)
695 CALL pair_potential_quip_clean(potparm%set(i)%quip)
696 CALL pair_potential_nequip_clean(potparm%set(i)%nequip)
697 CALL pair_potential_allegro_clean(potparm%set(i)%allegro)
698 CALL pair_potential_ace_clean(potparm%set(i)%ace)
699 CALL pair_potential_deepmd_clean(potparm%set(i)%deepmd)
700 CALL pair_potential_buck4r_clean(potparm%set(i)%buck4r)
701 CALL pair_potential_buckmo_clean(potparm%set(i)%buckmo)
702 CALL pair_potential_bmhft_clean(potparm%set(i)%ft)
703 CALL pair_potential_bmhftd_clean(potparm%set(i)%ftd)
704 CALL pair_potential_ipbv_clean(potparm%set(i)%ipbv)
705 CALL pair_potential_gp_clean(potparm%set(i)%gp)
706 CALL pair_potential_tersoff_clean(potparm%set(i)%tersoff)
707 CALL pair_potential_siepmann_clean(potparm%set(i)%siepmann)
708 CALL pair_potential_gal_clean(potparm%set(i)%gal)
709 CALL pair_potential_gal21_clean(potparm%set(i)%gal21)
710 CALL pair_potential_tab_clean(potparm%set(i)%tab)
711 END DO
712 END SUBROUTINE pair_potential_single_clean
713
714! **************************************************************************************************
715!> \brief Copy two potential parameter type
716!> \param potparm_source ...
717!> \param potparm_dest ...
718!> \author Teodoro Laino [teo] 11.2005
719! **************************************************************************************************
720 SUBROUTINE pair_potential_single_copy(potparm_source, potparm_dest)
721 TYPE(pair_potential_single_type), POINTER :: potparm_source, potparm_dest
722
723 INTEGER :: i
724
725 cpassert(ASSOCIATED(potparm_source))
726 IF (.NOT. ASSOCIATED(potparm_dest)) THEN
727 CALL pair_potential_single_create(potparm_dest, SIZE(potparm_source%type))
728 ELSE
729 CALL pair_potential_single_clean(potparm_dest)
730 END IF
731 potparm_dest%type = potparm_source%type
732 potparm_dest%shell_type = potparm_source%shell_type
733 potparm_dest%undef = potparm_source%undef
734 potparm_dest%no_mb = potparm_source%no_mb
735 potparm_dest%no_pp = potparm_source%no_pp
736 potparm_dest%at1 = potparm_source%at1
737 potparm_dest%at2 = potparm_source%at2
738 potparm_dest%rcutsq = potparm_source%rcutsq
739 IF (ASSOCIATED(potparm_source%pair_spline_data)) THEN
740 CALL spline_data_p_copy(potparm_source%pair_spline_data, potparm_dest%pair_spline_data)
741 END IF
742
743 IF (ASSOCIATED(potparm_source%spl_f)) THEN
744 CALL spline_factor_copy(potparm_source%spl_f, potparm_dest%spl_f)
745 END IF
746
747 DO i = 1, SIZE(potparm_source%type)
748 potparm_dest%set(i)%rmin = potparm_source%set(i)%rmin
749 potparm_dest%set(i)%rmax = potparm_source%set(i)%rmax
750 CALL pair_potential_lj_copy(potparm_source%set(i)%lj, potparm_dest%set(i)%lj)
751 CALL pair_potential_williams_copy(potparm_source%set(i)%willis, potparm_dest%set(i)%willis)
752 CALL pair_potential_goodwin_copy(potparm_source%set(i)%goodwin, potparm_dest%set(i)%goodwin)
753 CALL pair_potential_eam_copy(potparm_source%set(i)%eam, potparm_dest%set(i)%eam)
754 CALL pair_potential_quip_copy(potparm_source%set(i)%quip, potparm_dest%set(i)%quip)
755 CALL pair_potential_nequip_copy(potparm_source%set(i)%nequip, potparm_dest%set(i)%nequip)
756 CALL pair_potential_allegro_copy(potparm_source%set(i)%allegro, potparm_dest%set(i)%allegro)
757 CALL pair_potential_ace_copy(potparm_source%set(i)%ace, potparm_dest%set(i)%ace)
758 CALL pair_potential_deepmd_copy(potparm_source%set(i)%deepmd, potparm_dest%set(i)%deepmd)
759 CALL pair_potential_bmhft_copy(potparm_source%set(i)%ft, potparm_dest%set(i)%ft)
760 CALL pair_potential_bmhftd_copy(potparm_source%set(i)%ftd, potparm_dest%set(i)%ftd)
761 CALL pair_potential_ipbv_copy(potparm_source%set(i)%ipbv, potparm_dest%set(i)%ipbv)
762 CALL pair_potential_buck4r_copy(potparm_source%set(i)%buck4r, potparm_dest%set(i)%buck4r)
763 CALL pair_potential_buckmo_copy(potparm_source%set(i)%buckmo, potparm_dest%set(i)%buckmo)
764 CALL pair_potential_gp_copy(potparm_source%set(i)%gp, potparm_dest%set(i)%gp)
765 CALL pair_potential_tersoff_copy(potparm_source%set(i)%tersoff, potparm_dest%set(i)%tersoff)
766 CALL pair_potential_siepmann_copy(potparm_source%set(i)%siepmann, potparm_dest%set(i)%siepmann)
767 CALL pair_potential_gal_copy(potparm_source%set(i)%gal, potparm_dest%set(i)%gal)
768 CALL pair_potential_gal21_copy(potparm_source%set(i)%gal21, potparm_dest%set(i)%gal21)
769 CALL pair_potential_tab_copy(potparm_source%set(i)%tab, potparm_dest%set(i)%tab)
770 END DO
771 END SUBROUTINE pair_potential_single_copy
772
773! **************************************************************************************************
774!> \brief Add potential parameter type to an existing potential parameter type
775!> Used in case of multiple_potential definition
776!> \param potparm_source ...
777!> \param potparm_dest ...
778!> \author Teodoro Laino [teo] 11.2005
779! **************************************************************************************************
780 SUBROUTINE pair_potential_single_add(potparm_source, potparm_dest)
781 TYPE(pair_potential_single_type), POINTER :: potparm_source, potparm_dest
782
783 INTEGER :: i, j, size_dest, size_source
784 LOGICAL :: allocate_new, check
785 TYPE(pair_potential_single_type), POINTER :: potparm_tmp
786
787 cpassert(ASSOCIATED(potparm_source))
788 ! At this level we expect all splines types
789 ! be not allocated.. No sense add splines at this level.. in case fail!
790 check = (.NOT. ASSOCIATED(potparm_source%pair_spline_data)) .AND. &
791 (.NOT. ASSOCIATED(potparm_source%spl_f))
792 cpassert(check)
793 check = (.NOT. ASSOCIATED(potparm_dest%pair_spline_data)) .AND. &
794 (.NOT. ASSOCIATED(potparm_dest%spl_f))
795 cpassert(check)
796 ! Increase the size of the destination potparm (in case) and copy the new data
797 size_source = SIZE(potparm_source%type)
798 allocate_new = .NOT. ASSOCIATED(potparm_dest)
799 IF (.NOT. allocate_new) THEN
800 size_dest = SIZE(potparm_dest%type)
801 IF (size_dest == 1) THEN
802 check = (ASSOCIATED(potparm_dest%set(1)%lj)) .OR. &
803 (ASSOCIATED(potparm_dest%set(1)%willis)) .OR. &
804 (ASSOCIATED(potparm_dest%set(1)%goodwin)) .OR. &
805 (ASSOCIATED(potparm_dest%set(1)%eam)) .OR. &
806 (ASSOCIATED(potparm_dest%set(1)%quip)) .OR. &
807 (ASSOCIATED(potparm_dest%set(1)%nequip)) .OR. &
808 (ASSOCIATED(potparm_dest%set(1)%allegro)) .OR. &
809 (ASSOCIATED(potparm_dest%set(1)%ace)) .OR. &
810 (ASSOCIATED(potparm_dest%set(1)%deepmd)) .OR. &
811 (ASSOCIATED(potparm_dest%set(1)%ft)) .OR. &
812 (ASSOCIATED(potparm_dest%set(1)%ftd)) .OR. &
813 (ASSOCIATED(potparm_dest%set(1)%ipbv)) .OR. &
814 (ASSOCIATED(potparm_dest%set(1)%buck4r)) .OR. &
815 (ASSOCIATED(potparm_dest%set(1)%buckmo)) .OR. &
816 (ASSOCIATED(potparm_dest%set(1)%gp)) .OR. &
817 (ASSOCIATED(potparm_dest%set(1)%tersoff)) .OR. &
818 (ASSOCIATED(potparm_dest%set(1)%siepmann)) .OR. &
819 (ASSOCIATED(potparm_dest%set(1)%gal)) .OR. &
820 (ASSOCIATED(potparm_dest%set(1)%gal)) .OR. &
821 (ASSOCIATED(potparm_dest%set(1)%tab))
822 IF (.NOT. check) THEN
823 allocate_new = .true.
824 CALL pair_potential_single_release(potparm_dest)
825 END IF
826 END IF
827 END IF
828 IF (allocate_new) THEN
829 size_dest = 0
830 CALL pair_potential_single_create(potparm_dest, size_source)
831 potparm_dest%shell_type = potparm_source%shell_type
832 potparm_dest%undef = potparm_source%undef
833 potparm_dest%no_mb = potparm_source%no_mb
834 potparm_dest%no_pp = potparm_source%no_pp
835 potparm_dest%at1 = potparm_source%at1
836 potparm_dest%at2 = potparm_source%at2
837 potparm_dest%rcutsq = potparm_source%rcutsq
838 ELSE
839 size_dest = SIZE(potparm_dest%type)
840 NULLIFY (potparm_tmp)
841 CALL pair_potential_single_copy(potparm_dest, potparm_tmp)
842 CALL pair_potential_single_release(potparm_dest)
843 CALL pair_potential_single_create(potparm_dest, size_dest + size_source)
844 ! Copy back original informations..
845 potparm_dest%shell_type = potparm_tmp%shell_type
846 potparm_dest%undef = potparm_tmp%undef
847 potparm_dest%no_mb = potparm_tmp%no_mb
848 potparm_dest%no_pp = potparm_tmp%no_pp
849 potparm_dest%at1 = potparm_tmp%at1
850 potparm_dest%at2 = potparm_tmp%at2
851 potparm_dest%rcutsq = potparm_tmp%rcutsq
852 DO i = 1, size_dest
853 potparm_dest%type(i) = potparm_tmp%type(i)
854 potparm_dest%set(i)%rmin = potparm_tmp%set(i)%rmin
855 potparm_dest%set(i)%rmax = potparm_tmp%set(i)%rmax
856 CALL pair_potential_lj_copy(potparm_tmp%set(i)%lj, potparm_dest%set(i)%lj)
857 CALL pair_potential_williams_copy(potparm_tmp%set(i)%willis, potparm_dest%set(i)%willis)
858 CALL pair_potential_goodwin_copy(potparm_tmp%set(i)%goodwin, potparm_dest%set(i)%goodwin)
859 CALL pair_potential_eam_copy(potparm_tmp%set(i)%eam, potparm_dest%set(i)%eam)
860 CALL pair_potential_quip_copy(potparm_tmp%set(i)%quip, potparm_dest%set(i)%quip)
861 CALL pair_potential_nequip_copy(potparm_tmp%set(i)%nequip, potparm_dest%set(i)%nequip)
862 CALL pair_potential_allegro_copy(potparm_tmp%set(i)%allegro, potparm_dest%set(i)%allegro)
863 CALL pair_potential_ace_copy(potparm_tmp%set(i)%ace, potparm_dest%set(i)%ace)
864 CALL pair_potential_deepmd_copy(potparm_tmp%set(i)%deepmd, potparm_dest%set(i)%deepmd)
865 CALL pair_potential_bmhft_copy(potparm_tmp%set(i)%ft, potparm_dest%set(i)%ft)
866 CALL pair_potential_bmhftd_copy(potparm_tmp%set(i)%ftd, potparm_dest%set(i)%ftd)
867 CALL pair_potential_ipbv_copy(potparm_tmp%set(i)%ipbv, potparm_dest%set(i)%ipbv)
868 CALL pair_potential_buck4r_copy(potparm_tmp%set(i)%buck4r, potparm_dest%set(i)%buck4r)
869 CALL pair_potential_buckmo_copy(potparm_tmp%set(i)%buckmo, potparm_dest%set(i)%buckmo)
870 CALL pair_potential_gp_copy(potparm_tmp%set(i)%gp, potparm_dest%set(i)%gp)
871 CALL pair_potential_tersoff_copy(potparm_tmp%set(i)%tersoff, potparm_dest%set(i)%tersoff)
872 CALL pair_potential_siepmann_copy(potparm_tmp%set(i)%siepmann, potparm_dest%set(i)%siepmann)
873 CALL pair_potential_gal_copy(potparm_tmp%set(i)%gal, potparm_dest%set(i)%gal)
874 CALL pair_potential_gal21_copy(potparm_tmp%set(i)%gal21, potparm_dest%set(i)%gal21)
875 CALL pair_potential_tab_copy(potparm_tmp%set(i)%tab, potparm_dest%set(i)%tab)
876 END DO
877 CALL pair_potential_single_release(potparm_tmp)
878 END IF
879 ! Further check with main option with source and dest (already filled with few informations)
880 check = (potparm_dest%shell_type == potparm_source%shell_type) .AND. &
881 (potparm_dest%undef .EQV. potparm_source%undef) .AND. &
882 (potparm_dest%no_mb .EQV. potparm_source%no_mb) .AND. &
883 (potparm_dest%no_pp .EQV. potparm_source%no_pp) .AND. &
884 (potparm_dest%at1 == potparm_source%at1) .AND. &
885 (potparm_dest%at2 == potparm_source%at2) .AND. &
886 (potparm_dest%rcutsq == potparm_source%rcutsq)
887 cpassert(check)
888 ! Now copy the new pair_potential type
889 DO i = size_dest + 1, size_dest + size_source
890 j = i - size_dest
891 potparm_dest%type(i) = potparm_source%type(j)
892 potparm_dest%set(i)%rmin = potparm_source%set(j)%rmin
893 potparm_dest%set(i)%rmax = potparm_source%set(j)%rmax
894 CALL pair_potential_lj_copy(potparm_source%set(j)%lj, potparm_dest%set(i)%lj)
895 CALL pair_potential_williams_copy(potparm_source%set(j)%willis, potparm_dest%set(i)%willis)
896 CALL pair_potential_goodwin_copy(potparm_source%set(j)%goodwin, potparm_dest%set(i)%goodwin)
897 CALL pair_potential_eam_copy(potparm_source%set(j)%eam, potparm_dest%set(i)%eam)
898 CALL pair_potential_quip_copy(potparm_source%set(j)%quip, potparm_dest%set(i)%quip)
899 CALL pair_potential_nequip_copy(potparm_source%set(j)%nequip, potparm_dest%set(i)%nequip)
900 CALL pair_potential_allegro_copy(potparm_source%set(j)%allegro, potparm_dest%set(i)%allegro)
901 CALL pair_potential_ace_copy(potparm_source%set(j)%ace, potparm_dest%set(i)%ace)
902 CALL pair_potential_deepmd_copy(potparm_source%set(j)%deepmd, potparm_dest%set(i)%deepmd)
903 CALL pair_potential_bmhft_copy(potparm_source%set(j)%ft, potparm_dest%set(i)%ft)
904 CALL pair_potential_bmhftd_copy(potparm_source%set(j)%ftd, potparm_dest%set(i)%ftd)
905 CALL pair_potential_ipbv_copy(potparm_source%set(j)%ipbv, potparm_dest%set(i)%ipbv)
906 CALL pair_potential_buck4r_copy(potparm_source%set(j)%buck4r, potparm_dest%set(i)%buck4r)
907 CALL pair_potential_buckmo_copy(potparm_source%set(j)%buckmo, potparm_dest%set(i)%buckmo)
908 CALL pair_potential_gp_copy(potparm_source%set(j)%gp, potparm_dest%set(i)%gp)
909 CALL pair_potential_tersoff_copy(potparm_source%set(j)%tersoff, potparm_dest%set(i)%tersoff)
910 CALL pair_potential_siepmann_copy(potparm_source%set(j)%siepmann, potparm_dest%set(i)%siepmann)
911 CALL pair_potential_gal_copy(potparm_source%set(j)%gal, potparm_dest%set(i)%gal)
912 CALL pair_potential_gal21_copy(potparm_source%set(j)%gal21, potparm_dest%set(i)%gal21)
913 CALL pair_potential_tab_copy(potparm_source%set(j)%tab, potparm_dest%set(i)%tab)
914 END DO
915 END SUBROUTINE pair_potential_single_add
916
917! **************************************************************************************************
918!> \brief Release Data-structure that constains potential parameters of a single pair
919!> \param potparm ...
920!> \author Teodoro Laino [Teo] 11.2005
921! **************************************************************************************************
922 SUBROUTINE pair_potential_single_release(potparm)
923 TYPE(pair_potential_single_type), POINTER :: potparm
924
925 INTEGER :: i
926
927 cpassert(ASSOCIATED(potparm))
928 CALL spline_data_p_release(potparm%pair_spline_data)
929 CALL spline_factor_release(potparm%spl_f)
930 DO i = 1, SIZE(potparm%type)
931 CALL pair_potential_ipbv_release(potparm%set(i)%ipbv)
932 CALL pair_potential_lj_release(potparm%set(i)%lj)
933 CALL pair_potential_bmhft_release(potparm%set(i)%ft)
934 CALL pair_potential_bmhftd_release(potparm%set(i)%ftd)
935 CALL pair_potential_williams_release(potparm%set(i)%willis)
936 CALL pair_potential_goodwin_release(potparm%set(i)%goodwin)
937 CALL pair_potential_eam_release(potparm%set(i)%eam)
938 CALL pair_potential_quip_release(potparm%set(i)%quip)
939 CALL pair_potential_nequip_release(potparm%set(i)%nequip)
940 CALL pair_potential_allegro_release(potparm%set(i)%allegro)
941 CALL pair_potential_ace_release(potparm%set(i)%ace)
942 CALL pair_potential_deepmd_release(potparm%set(i)%deepmd)
943 CALL pair_potential_buck4r_release(potparm%set(i)%buck4r)
944 CALL pair_potential_buckmo_release(potparm%set(i)%buckmo)
945 CALL pair_potential_gp_release(potparm%set(i)%gp)
946 CALL pair_potential_tersoff_release(potparm%set(i)%tersoff)
947 CALL pair_potential_siepmann_release(potparm%set(i)%siepmann)
948 CALL pair_potential_gal_release(potparm%set(i)%gal)
949 CALL pair_potential_gal21_release(potparm%set(i)%gal21)
950 CALL pair_potential_tab_release(potparm%set(i)%tab)
951 END DO
952 DEALLOCATE (potparm%type)
953 DEALLOCATE (potparm%set)
954 DEALLOCATE (potparm)
955 END SUBROUTINE pair_potential_single_release
956
957! **************************************************************************************************
958!> \brief Data-structure that constains potential parameters
959!> \param potparm ...
960!> \param nkinds ...
961!> \author unknown
962! **************************************************************************************************
963 SUBROUTINE pair_potential_pp_create(potparm, nkinds)
964 TYPE(pair_potential_pp_type), POINTER :: potparm
965 INTEGER, INTENT(IN) :: nkinds
966
967 INTEGER :: i, j
968
969 cpassert(.NOT. ASSOCIATED(potparm))
970 ALLOCATE (potparm)
971 ALLOCATE (potparm%pot(nkinds, nkinds))
972 DO i = 1, nkinds
973 DO j = 1, nkinds
974 NULLIFY (potparm%pot(i, j)%pot)
975 END DO
976 END DO
977 ! Use no-redundancy in the potential definition
978 DO i = 1, nkinds
979 DO j = i, nkinds
980 CALL pair_potential_single_create(potparm%pot(i, j)%pot)
981 potparm%pot(j, i)%pot => potparm%pot(i, j)%pot
982 END DO
983 END DO
984 END SUBROUTINE pair_potential_pp_create
985
986! **************************************************************************************************
987!> \brief Release Data-structure that constains potential parameters
988!> \param potparm ...
989!> \par History
990!> Teodoro Laino [Teo] 11.2005 : Reorganizing the structures to optimize
991!> memory management
992!> \author unknown
993! **************************************************************************************************
994 SUBROUTINE pair_potential_pp_release(potparm)
995 TYPE(pair_potential_pp_type), POINTER :: potparm
996
997 INTEGER :: i, j
998
999 IF (ASSOCIATED(potparm)) THEN
1000 IF (ASSOCIATED(potparm%pot)) THEN
1001 DO i = 1, SIZE(potparm%pot, 1)
1002 DO j = i, SIZE(potparm%pot, 2)
1003 CALL pair_potential_single_release(potparm%pot(i, j)%pot)
1004 NULLIFY (potparm%pot(j, i)%pot)
1005 END DO
1006 END DO
1007 DEALLOCATE (potparm%pot)
1008 END IF
1009 DEALLOCATE (potparm)
1010 END IF
1011 NULLIFY (potparm)
1012 END SUBROUTINE pair_potential_pp_release
1013
1014! **************************************************************************************************
1015!> \brief Data-structure that constains potential parameters
1016!> \param potparm ...
1017!> \param ndim ...
1018!> \param ub ...
1019!> \param lb ...
1020!> \author unknown
1021! **************************************************************************************************
1022 SUBROUTINE pair_potential_p_create(potparm, ndim, ub, lb)
1023 TYPE(pair_potential_p_type), POINTER :: potparm
1024 INTEGER, INTENT(IN), OPTIONAL :: ndim, ub, lb
1025
1026 INTEGER :: i, loc_lb, loc_ub
1027
1028 cpassert(.NOT. ASSOCIATED(potparm))
1029 ALLOCATE (potparm)
1030 IF (PRESENT(ndim)) THEN
1031 loc_lb = 1
1032 loc_ub = ndim
1033 ALLOCATE (potparm%pot(loc_lb:loc_ub))
1034 IF (PRESENT(lb) .OR. PRESENT(ub)) THEN
1035 cpabort("")
1036 END IF
1037 ELSE IF (PRESENT(lb) .AND. PRESENT(ub)) THEN
1038 loc_lb = lb
1039 loc_ub = ub
1040 ALLOCATE (potparm%pot(loc_lb:loc_ub))
1041 IF (PRESENT(ndim)) THEN
1042 cpabort("")
1043 END IF
1044 ELSE
1045 cpabort("")
1046 END IF
1047 DO i = loc_lb, loc_ub
1048 NULLIFY (potparm%pot(i)%pot)
1049 CALL pair_potential_single_create(potparm%pot(i)%pot)
1050 END DO
1051 END SUBROUTINE pair_potential_p_create
1052
1053! **************************************************************************************************
1054!> \brief Release Data-structure that constains potential parameters
1055!> \param potparm ...
1056!> \par History
1057!> Teodoro Laino [Teo] 11.2005 : Reorganizing the structures to optimize
1058!> memory management
1059!> \author unknown
1060! **************************************************************************************************
1061 SUBROUTINE pair_potential_p_release(potparm)
1062 TYPE(pair_potential_p_type), POINTER :: potparm
1063
1064 INTEGER :: i
1065
1066 IF (ASSOCIATED(potparm)) THEN
1067 IF (ASSOCIATED(potparm%pot)) THEN
1068 DO i = 1, SIZE(potparm%pot)
1069 CALL pair_potential_single_release(potparm%pot(i)%pot)
1070 END DO
1071 DEALLOCATE (potparm%pot)
1072 END IF
1073 DEALLOCATE (potparm)
1074 END IF
1075 NULLIFY (potparm)
1076 END SUBROUTINE pair_potential_p_release
1077
1078! **************************************************************************************************
1079!> \brief Copy structures between two pair_potential_p_type
1080!> \param source ...
1081!> \param dest ...
1082!> \param istart ...
1083!> \param iend ...
1084!> \author Teodoro Laino [Teo] 11.2005
1085! **************************************************************************************************
1086 SUBROUTINE pair_potential_p_copy(source, dest, istart, iend)
1087 TYPE(pair_potential_p_type), POINTER :: source, dest
1088 INTEGER, INTENT(IN), OPTIONAL :: istart, iend
1089
1090 INTEGER :: i, l_end, l_start
1091
1092 cpassert(ASSOCIATED(source))
1093 cpassert(ASSOCIATED(dest))
1094 l_start = lbound(source%pot, 1)
1095 l_end = ubound(source%pot, 1)
1096 IF (PRESENT(istart)) l_start = istart
1097 IF (PRESENT(iend)) l_end = iend
1098 DO i = l_start, l_end
1099 IF (.NOT. ASSOCIATED(source%pot(i)%pot)) &
1100 CALL pair_potential_single_create(source%pot(i)%pot)
1101 CALL pair_potential_single_copy(source%pot(i)%pot, dest%pot(i)%pot)
1102 END DO
1103 END SUBROUTINE pair_potential_p_copy
1104
1105! **************************************************************************************************
1106!> \brief Cleans the potential parameter type
1107!> \param p ...
1108!> \param lb1_new ...
1109!> \param ub1_new ...
1110!> \param lj ...
1111!> \param lj_charmm ...
1112!> \param williams ...
1113!> \param goodwin ...
1114!> \param eam ...
1115!> \param quip ...
1116!> \param nequip ...
1117!> \param allegro ...
1118!> \param bmhft ...
1119!> \param bmhftd ...
1120!> \param ipbv ...
1121!> \param buck4r ...
1122!> \param buckmo ...
1123!> \param gp ...
1124!> \param tersoff ...
1125!> \param siepmann ...
1126!> \param gal ...
1127!> \param gal21 ...
1128!> \param tab ...
1129!> \param deepmd ...
1130!> \param ace ...
1131!> \author Teodoro Laino [Teo] 11.2005
1132! **************************************************************************************************
1133 SUBROUTINE pair_potential_reallocate(p, lb1_new, ub1_new, lj, lj_charmm, williams, goodwin, eam, &
1134 quip, nequip, allegro, bmhft, bmhftd, ipbv, buck4r, buckmo, &
1135 gp, tersoff, siepmann, gal, gal21, tab, deepmd, ace)
1136 TYPE(pair_potential_p_type), POINTER :: p
1137 INTEGER, INTENT(IN) :: lb1_new, ub1_new
1138 LOGICAL, INTENT(IN), OPTIONAL :: lj, lj_charmm, williams, goodwin, eam, quip, nequip, &
1139 allegro, bmhft, bmhftd, ipbv, buck4r, buckmo, gp, tersoff, siepmann, gal, gal21, tab, &
1140 deepmd, ace
1141
1142 INTEGER :: i, ipot, lb1_old, std_dim, ub1_old
1143 LOGICAL :: check, lace, lallegro, lbmhft, lbmhftd, lbuck4r, lbuckmo, ldeepmd, leam, lgal, &
1144 lgal21, lgoodwin, lgp, lipbv, llj, llj_charmm, lnequip, lquip, lsiepmann, ltab, ltersoff, &
1145 lwilliams
1146 TYPE(pair_potential_p_type), POINTER :: work
1147
1148 NULLIFY (work)
1149 ipot = 0
1150 llj = .false.; IF (PRESENT(lj)) llj = lj
1151 llj_charmm = .false.; IF (PRESENT(lj_charmm)) llj_charmm = lj_charmm
1152 lwilliams = .false.; IF (PRESENT(williams)) lwilliams = williams
1153 lgoodwin = .false.; IF (PRESENT(goodwin)) lgoodwin = goodwin
1154 leam = .false.; IF (PRESENT(eam)) leam = eam
1155 lquip = .false.; IF (PRESENT(quip)) lquip = quip
1156 lnequip = .false.; IF (PRESENT(nequip)) lnequip = nequip
1157 lallegro = .false.; IF (PRESENT(allegro)) lallegro = allegro
1158 lace = .false.; IF (PRESENT(ace)) lace = ace
1159 ldeepmd = .false.; IF (PRESENT(deepmd)) ldeepmd = deepmd
1160 lbmhft = .false.; IF (PRESENT(bmhft)) lbmhft = bmhft
1161 lbmhftd = .false.; IF (PRESENT(bmhftd)) lbmhftd = bmhftd
1162 lipbv = .false.; IF (PRESENT(ipbv)) lipbv = ipbv
1163 lbuck4r = .false.; IF (PRESENT(buck4r)) lbuck4r = buck4r
1164 lbuckmo = .false.; IF (PRESENT(buckmo)) lbuckmo = buckmo
1165 lgp = .false.; IF (PRESENT(gp)) lgp = gp
1166 ltersoff = .false.; IF (PRESENT(tersoff)) ltersoff = tersoff
1167 lsiepmann = .false.; IF (PRESENT(siepmann)) lsiepmann = siepmann
1168 lgal = .false.; IF (PRESENT(gal)) lgal = gal
1169 lgal21 = .false.; IF (PRESENT(gal21)) lgal21 = gal21
1170 ltab = .false.; IF (PRESENT(tab)) ltab = tab
1171
1172 IF (llj) THEN
1173 ipot = lj_type
1174 check = .NOT. (llj_charmm .OR. lwilliams .OR. lgoodwin .OR. leam .OR. lquip .OR. lnequip .OR. lallegro &
1175 .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1176 .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1177 cpassert(check)
1178 END IF
1179 IF (llj_charmm) THEN
1180 ipot = lj_charmm_type
1181 check = .NOT. (llj .OR. lwilliams .OR. lgoodwin .OR. leam .OR. lquip .OR. lnequip .OR. lallegro &
1182 .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1183 .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1184 cpassert(check)
1185 END IF
1186 IF (lwilliams) THEN
1187 ipot = wl_type
1188 check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. leam .OR. lquip .OR. lnequip .OR. lallegro &
1189 .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1190 .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1191 cpassert(check)
1192 END IF
1193 IF (lgoodwin) THEN
1194 ipot = gw_type
1195 check = .NOT. (llj .OR. llj_charmm .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip .OR. lallegro &
1196 .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1197 .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1198 cpassert(check)
1199 END IF
1200 IF (leam) THEN
1201 ipot = ea_type
1202 check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. lquip .OR. lnequip .OR. lallegro &
1203 .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1204 .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1205 cpassert(check)
1206 END IF
1207 IF (lquip) THEN
1208 ipot = quip_type
1209 check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip .OR. lallegro &
1210 .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1211 .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1212 cpassert(check)
1213 END IF
1214 IF (lnequip) THEN
1215 ipot = nequip_type
1216 check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lallegro &
1217 .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1218 .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1219 cpassert(check)
1220 END IF
1221 IF (lallegro) THEN
1222 ipot = allegro_type
1223 check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
1224 .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1225 .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1226 cpassert(check)
1227 END IF
1228 IF (lace) THEN
1229 ipot = ace_type
1230 check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
1231 .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp &
1232 .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd)
1233 cpassert(check)
1234 END IF
1235 IF (ldeepmd) THEN
1236 ipot = deepmd_type
1237 check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
1238 .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp &
1239 .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. lace)
1240 cpassert(check)
1241 END IF
1242 IF (lbmhft) THEN
1243 ipot = ft_type
1244 check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
1245 .OR. lallegro .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1246 .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1247 cpassert(check)
1248 END IF
1249 IF (lbmhftd) THEN
1250 ipot = ftd_type
1251 check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
1252 .OR. lallegro .OR. lbmhft .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1253 .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1254 cpassert(check)
1255 END IF
1256 IF (lipbv) THEN
1257 ipot = ip_type
1258 check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
1259 .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1260 .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1261 cpassert(check)
1262 END IF
1263 IF (lbuck4r) THEN
1264 ipot = b4_type
1265 check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
1266 .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuckmo .OR. lgp .OR. ltersoff &
1267 .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1268 cpassert(check)
1269 END IF
1270 IF (lbuckmo) THEN
1271 ipot = bm_type
1272 check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
1273 .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. ltersoff &
1274 .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1275 cpassert(check)
1276 END IF
1277 IF (ltersoff) THEN
1278 ipot = tersoff_type
1279 check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
1280 .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
1281 .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1282 cpassert(check)
1283 END IF
1284 IF (lsiepmann) THEN
1285 ipot = siepmann_type
1286 check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
1287 .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
1288 .OR. ltersoff .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1289 cpassert(check)
1290 END IF
1291 IF (lgal) THEN
1292 ipot = gal_type
1293 check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
1294 .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
1295 .OR. ltersoff .OR. lsiepmann .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1296 cpassert(check)
1297 END IF
1298 IF (lgal21) THEN
1299 ipot = gal21_type
1300 check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
1301 .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
1302 .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. ltab .OR. ldeepmd .OR. lace)
1303 cpassert(check)
1304 END IF
1305 IF (lgp) THEN
1306 ipot = gp_type
1307 check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
1308 .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgal21 .OR. lbuckmo &
1309 .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. ltab .OR. ldeepmd .OR. lace)
1310 cpassert(check)
1311 END IF
1312 IF (ltab) THEN
1313 ipot = tab_type
1314 check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
1315 .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lgal21 &
1316 .OR. lbuckmo .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. lace)
1317 cpassert(check)
1318 END IF
1319
1320 lb1_old = 0
1321 ub1_old = 0
1322 IF (ASSOCIATED(p)) THEN
1323 lb1_old = lbound(p%pot, 1)
1324 ub1_old = ubound(p%pot, 1)
1325 CALL pair_potential_p_create(work, lb=lb1_old, ub=ub1_old)
1326 CALL pair_potential_p_copy(p, work)
1327 CALL pair_potential_p_release(p)
1328 END IF
1329
1330 CALL pair_potential_p_create(p, lb=lb1_new, ub=ub1_new)
1331 IF (ASSOCIATED(work)) THEN
1332 CALL pair_potential_p_copy(work, p, istart=lb1_old, iend=ub1_old)
1333 END IF
1334 std_dim = 1
1335 DO i = ub1_old + 1, ub1_new
1336 check = (SIZE(p%pot(i)%pot%type) == std_dim) .AND. (SIZE(p%pot(i)%pot%type) == std_dim)
1337 cpassert(check)
1338 p%pot(i)%pot%type = nn_type
1339 p%pot(i)%pot%shell_type = nosh_nosh
1340 p%pot(i)%pot%undef = .true.
1341 p%pot(i)%pot%no_mb = .false.
1342 p%pot(i)%pot%no_pp = .false.
1343 p%pot(i)%pot%at1 = 'NULL'
1344 p%pot(i)%pot%at2 = 'NULL'
1345 p%pot(i)%pot%set(std_dim)%rmin = not_initialized
1346 p%pot(i)%pot%set(std_dim)%rmax = not_initialized
1347 SELECT CASE (ipot)
1348 CASE (lj_type, lj_charmm_type)
1349 CALL pair_potential_lj_create(p%pot(i)%pot%set(std_dim)%lj)
1350 CASE (wl_type)
1351 CALL pair_potential_williams_create(p%pot(i)%pot%set(std_dim)%willis)
1352 CASE (gw_type)
1353 CALL pair_potential_goodwin_create(p%pot(i)%pot%set(std_dim)%goodwin)
1354 CASE (ea_type)
1355 CALL pair_potential_eam_create(p%pot(i)%pot%set(std_dim)%eam)
1356 CASE (quip_type)
1357 CALL pair_potential_quip_create(p%pot(i)%pot%set(std_dim)%quip)
1358 CASE (nequip_type)
1359 CALL pair_potential_nequip_create(p%pot(i)%pot%set(std_dim)%nequip)
1360 CASE (allegro_type)
1361 CALL pair_potential_allegro_create(p%pot(i)%pot%set(std_dim)%allegro)
1362 CASE (ace_type)
1363 CALL pair_potential_ace_create(p%pot(i)%pot%set(std_dim)%ace)
1364 CASE (deepmd_type)
1365 CALL pair_potential_deepmd_create(p%pot(i)%pot%set(std_dim)%deepmd)
1366 CASE (ft_type)
1367 CALL pair_potential_bmhft_create(p%pot(i)%pot%set(std_dim)%ft)
1368 CASE (ftd_type)
1369 CALL pair_potential_bmhftd_create(p%pot(i)%pot%set(std_dim)%ftd)
1370 CASE (ip_type)
1371 CALL pair_potential_ipbv_create(p%pot(i)%pot%set(std_dim)%ipbv)
1372 CASE (b4_type)
1373 CALL pair_potential_buck4r_create(p%pot(i)%pot%set(std_dim)%buck4r)
1374 CASE (bm_type)
1375 CALL pair_potential_buckmo_create(p%pot(i)%pot%set(std_dim)%buckmo)
1376 CASE (gp_type)
1377 CALL pair_potential_gp_create(p%pot(i)%pot%set(std_dim)%gp)
1378 CASE (tersoff_type)
1379 CALL pair_potential_tersoff_create(p%pot(i)%pot%set(std_dim)%tersoff)
1380 CASE (siepmann_type)
1381 CALL pair_potential_siepmann_create(p%pot(i)%pot%set(std_dim)%siepmann)
1382 CASE (gal_type)
1383 CALL pair_potential_gal_create(p%pot(i)%pot%set(std_dim)%gal)
1384 CASE (gal21_type)
1385 CALL pair_potential_gal21_create(p%pot(i)%pot%set(std_dim)%gal21)
1386 CASE (tab_type)
1387 CALL pair_potential_tab_create(p%pot(i)%pot%set(std_dim)%tab)
1388 END SELECT
1389 NULLIFY (p%pot(i)%pot%spl_f)
1390 NULLIFY (p%pot(i)%pot%pair_spline_data)
1391 END DO
1392
1393 IF (ASSOCIATED(work)) CALL pair_potential_p_release(work)
1394 END SUBROUTINE pair_potential_reallocate
1395
1396! **************************************************************************************************
1397!> \brief Creates the generic potential type
1398!> \param gp ...
1399!> \author Teodoro Laino [teo] 11.2005
1400! **************************************************************************************************
1401 SUBROUTINE pair_potential_gp_create(gp)
1402 TYPE(gp_pot_type), POINTER :: gp
1403
1404 cpassert(.NOT. ASSOCIATED(gp))
1405 ALLOCATE (gp)
1406 NULLIFY (gp%parameters)
1407 NULLIFY (gp%values)
1408 CALL pair_potential_gp_clean(gp)
1409 END SUBROUTINE pair_potential_gp_create
1410
1411! **************************************************************************************************
1412!> \brief Copy two generic potential type
1413!> \param gp_source ...
1414!> \param gp_dest ...
1415!> \author Teodoro Laino [teo] 11.2005
1416! **************************************************************************************************
1417 SUBROUTINE pair_potential_gp_copy(gp_source, gp_dest)
1418 TYPE(gp_pot_type), POINTER :: gp_source, gp_dest
1419
1420 INTEGER :: idim
1421
1422 IF (.NOT. ASSOCIATED(gp_source)) RETURN
1423 IF (ASSOCIATED(gp_dest)) CALL pair_potential_gp_release(gp_dest)
1424 CALL pair_potential_gp_create(gp_dest)
1425 gp_dest%myid = gp_source%myid
1426 gp_dest%potential = gp_source%potential
1427 gp_dest%variables = gp_source%variables
1428 IF (ASSOCIATED(gp_source%parameters)) THEN
1429 idim = SIZE(gp_source%parameters)
1430 ALLOCATE (gp_dest%parameters(idim))
1431 gp_dest%parameters = gp_source%parameters
1432 END IF
1433 IF (ASSOCIATED(gp_source%values)) THEN
1434 idim = SIZE(gp_source%values)
1435 ALLOCATE (gp_dest%values(idim))
1436 gp_dest%values = gp_source%values
1437 END IF
1438 END SUBROUTINE pair_potential_gp_copy
1439
1440! **************************************************************************************************
1441!> \brief Cleans the generic potential type
1442!> \param gp ...
1443!> \author Teodoro Laino [teo] 11.2005
1444! **************************************************************************************************
1445 SUBROUTINE pair_potential_gp_clean(gp)
1446 TYPE(gp_pot_type), POINTER :: gp
1447
1448 IF (.NOT. ASSOCIATED(gp)) RETURN
1449 gp%myid = 0
1450 gp%potential = ""
1451 gp%variables = ""
1452 IF (ASSOCIATED(gp%values)) THEN
1453 DEALLOCATE (gp%values)
1454 END IF
1455 IF (ASSOCIATED(gp%parameters)) THEN
1456 DEALLOCATE (gp%parameters)
1457 END IF
1458 END SUBROUTINE pair_potential_gp_clean
1459
1460! **************************************************************************************************
1461!> \brief Destroys the generic potential type
1462!> \param gp ...
1463!> \author Teodoro Laino [teo] 11.2005
1464! **************************************************************************************************
1465 SUBROUTINE pair_potential_gp_release(gp)
1466 TYPE(gp_pot_type), POINTER :: gp
1467
1468 IF (ASSOCIATED(gp)) THEN
1469 IF (ASSOCIATED(gp%parameters)) THEN
1470 DEALLOCATE (gp%parameters)
1471 END IF
1472 IF (ASSOCIATED(gp%values)) THEN
1473 DEALLOCATE (gp%values)
1474 END IF
1475 DEALLOCATE (gp)
1476 END IF
1477 NULLIFY (gp)
1478 END SUBROUTINE pair_potential_gp_release
1479
1480! **************************************************************************************************
1481!> \brief Cleans the LJ potential type
1482!> \param lj ...
1483!> \author Teodoro Laino [teo] 11.2005
1484! **************************************************************************************************
1485 SUBROUTINE pair_potential_lj_create(lj)
1486 TYPE(lj_pot_type), POINTER :: lj
1487
1488 cpassert(.NOT. ASSOCIATED(lj))
1489 ALLOCATE (lj)
1490 CALL pair_potential_lj_clean(lj)
1491 END SUBROUTINE pair_potential_lj_create
1492
1493! **************************************************************************************************
1494!> \brief Copy two LJ potential type
1495!> \param lj_source ...
1496!> \param lj_dest ...
1497!> \author Teodoro Laino [teo] 11.2005
1498! **************************************************************************************************
1499 SUBROUTINE pair_potential_lj_copy(lj_source, lj_dest)
1500 TYPE(lj_pot_type), POINTER :: lj_source, lj_dest
1501
1502 IF (.NOT. ASSOCIATED(lj_source)) RETURN
1503 IF (ASSOCIATED(lj_dest)) CALL pair_potential_lj_release(lj_dest)
1504 CALL pair_potential_lj_create(lj_dest)
1505 lj_dest%epsilon = lj_source%epsilon
1506 lj_dest%sigma6 = lj_source%sigma6
1507 lj_dest%sigma12 = lj_source%sigma12
1508 END SUBROUTINE pair_potential_lj_copy
1509
1510! **************************************************************************************************
1511!> \brief Creates the LJ potential type
1512!> \param lj ...
1513!> \author Teodoro Laino [teo] 11.2005
1514! **************************************************************************************************
1515 SUBROUTINE pair_potential_lj_clean(lj)
1516 TYPE(lj_pot_type), POINTER :: lj
1517
1518 IF (.NOT. ASSOCIATED(lj)) RETURN
1519 lj%epsilon = 0.0_dp
1520 lj%sigma6 = 0.0_dp
1521 lj%sigma12 = 0.0_dp
1522 END SUBROUTINE pair_potential_lj_clean
1523
1524! **************************************************************************************************
1525!> \brief Destroys the LJ potential type
1526!> \param lj ...
1527!> \author Teodoro Laino [teo] 11.2005
1528! **************************************************************************************************
1529 SUBROUTINE pair_potential_lj_release(lj)
1530 TYPE(lj_pot_type), POINTER :: lj
1531
1532 IF (ASSOCIATED(lj)) THEN
1533 DEALLOCATE (lj)
1534 END IF
1535 NULLIFY (lj)
1536 END SUBROUTINE pair_potential_lj_release
1537
1538! **************************************************************************************************
1539!> \brief Creates the WILLIAMS potential type
1540!> \param willis ...
1541!> \author Teodoro Laino [teo] 11.2005
1542! **************************************************************************************************
1543 SUBROUTINE pair_potential_williams_create(willis)
1544 TYPE(williams_pot_type), POINTER :: willis
1545
1546 cpassert(.NOT. ASSOCIATED(willis))
1547 ALLOCATE (willis)
1548 CALL pair_potential_williams_clean(willis)
1549 END SUBROUTINE pair_potential_williams_create
1550
1551! **************************************************************************************************
1552!> \brief Copy two WILLIAMS potential type
1553!> \param willis_source ...
1554!> \param willis_dest ...
1555!> \author Teodoro Laino [teo] 11.2005
1556! **************************************************************************************************
1557 SUBROUTINE pair_potential_williams_copy(willis_source, willis_dest)
1558 TYPE(williams_pot_type), POINTER :: willis_source, willis_dest
1559
1560 IF (.NOT. ASSOCIATED(willis_source)) RETURN
1561 IF (ASSOCIATED(willis_dest)) CALL pair_potential_williams_release(willis_dest)
1562 CALL pair_potential_williams_create(willis_dest)
1563 willis_dest%a = willis_source%a
1564 willis_dest%b = willis_source%b
1565 willis_dest%c = willis_source%c
1566 END SUBROUTINE pair_potential_williams_copy
1567
1568! **************************************************************************************************
1569!> \brief Creates the WILLIAMS potential type
1570!> \param willis ...
1571!> \author Teodoro Laino [teo] 11.2005
1572! **************************************************************************************************
1573 SUBROUTINE pair_potential_williams_clean(willis)
1574 TYPE(williams_pot_type), POINTER :: willis
1575
1576 IF (.NOT. ASSOCIATED(willis)) RETURN
1577 willis%a = 0.0_dp
1578 willis%b = 0.0_dp
1579 willis%c = 0.0_dp
1580 END SUBROUTINE pair_potential_williams_clean
1581
1582! **************************************************************************************************
1583!> \brief Destroys the WILLIAMS potential type
1584!> \param willis ...
1585!> \author Teodoro Laino [teo] 11.2005
1586! **************************************************************************************************
1587 SUBROUTINE pair_potential_williams_release(willis)
1588 TYPE(williams_pot_type), POINTER :: willis
1589
1590 IF (ASSOCIATED(willis)) THEN
1591 DEALLOCATE (willis)
1592 END IF
1593 NULLIFY (willis)
1594 END SUBROUTINE pair_potential_williams_release
1595
1596! **************************************************************************************************
1597!> \brief Creates the GOODWIN potential type
1598!> \param goodwin ...
1599!> \author Teodoro Laino [teo] 11.2005
1600! **************************************************************************************************
1601 SUBROUTINE pair_potential_goodwin_create(goodwin)
1602 TYPE(goodwin_pot_type), POINTER :: goodwin
1603
1604 cpassert(.NOT. ASSOCIATED(goodwin))
1605 ALLOCATE (goodwin)
1606 CALL pair_potential_goodwin_clean(goodwin)
1607 END SUBROUTINE pair_potential_goodwin_create
1608
1609! **************************************************************************************************
1610!> \brief Copy two GOODWIN potential type
1611!> \param goodwin_source ...
1612!> \param goodwin_dest ...
1613!> \author Teodoro Laino [teo] 11.2005
1614! **************************************************************************************************
1615 SUBROUTINE pair_potential_goodwin_copy(goodwin_source, goodwin_dest)
1616 TYPE(goodwin_pot_type), POINTER :: goodwin_source, goodwin_dest
1617
1618 IF (.NOT. ASSOCIATED(goodwin_source)) RETURN
1619 IF (ASSOCIATED(goodwin_dest)) CALL pair_potential_goodwin_release(goodwin_dest)
1620 CALL pair_potential_goodwin_create(goodwin_dest)
1621 goodwin_dest%vr0 = goodwin_source%vr0
1622 goodwin_dest%d = goodwin_source%d
1623 goodwin_dest%dc = goodwin_source%dc
1624 goodwin_dest%m = goodwin_source%m
1625 goodwin_dest%mc = goodwin_source%mc
1626 END SUBROUTINE pair_potential_goodwin_copy
1627
1628! **************************************************************************************************
1629!> \brief Creates the GOODWIN potential type
1630!> \param goodwin ...
1631!> \author Teodoro Laino [teo] 11.2005
1632! **************************************************************************************************
1633 SUBROUTINE pair_potential_goodwin_clean(goodwin)
1634 TYPE(goodwin_pot_type), POINTER :: goodwin
1635
1636 IF (.NOT. ASSOCIATED(goodwin)) RETURN
1637 goodwin%vr0 = 0.0_dp
1638 goodwin%d = 0.0_dp
1639 goodwin%dc = 0.0_dp
1640 goodwin%m = 0.0_dp
1641 goodwin%mc = 0.0_dp
1642 END SUBROUTINE pair_potential_goodwin_clean
1643
1644! **************************************************************************************************
1645!> \brief Destroys the GOODWIN potential type
1646!> \param goodwin ...
1647!> \author Teodoro Laino [teo] 11.2005
1648! **************************************************************************************************
1649 SUBROUTINE pair_potential_goodwin_release(goodwin)
1650 TYPE(goodwin_pot_type), POINTER :: goodwin
1651
1652 IF (ASSOCIATED(goodwin)) THEN
1653 DEALLOCATE (goodwin)
1654 END IF
1655 NULLIFY (goodwin)
1656 END SUBROUTINE pair_potential_goodwin_release
1657
1658! **************************************************************************************************
1659!> \brief Creates the EAM potential type
1660!> \param eam ...
1661!> \author Teodoro Laino [teo] 11.2005
1662! **************************************************************************************************
1663 SUBROUTINE pair_potential_eam_create(eam)
1664 TYPE(eam_pot_type), POINTER :: eam
1665
1666 cpassert(.NOT. ASSOCIATED(eam))
1667 ALLOCATE (eam)
1668 NULLIFY (eam%rho, eam%phi, eam%frho, eam%rhoval, eam%rval, &
1669 eam%rhop, eam%phip, eam%frhop)
1670 CALL pair_potential_eam_clean(eam)
1671 END SUBROUTINE pair_potential_eam_create
1672
1673! **************************************************************************************************
1674!> \brief Copy two EAM potential type
1675!> \param eam_source ...
1676!> \param eam_dest ...
1677!> \author Teodoro Laino [teo] 11.2005
1678! **************************************************************************************************
1679 SUBROUTINE pair_potential_eam_copy(eam_source, eam_dest)
1680 TYPE(eam_pot_type), POINTER :: eam_source, eam_dest
1681
1682 IF (.NOT. ASSOCIATED(eam_source)) RETURN
1683 IF (ASSOCIATED(eam_dest)) CALL pair_potential_eam_release(eam_dest)
1684 CALL pair_potential_eam_create(eam_dest)
1685 eam_dest%eam_file_name = eam_source%eam_file_name
1686 eam_dest%drar = eam_source%drar
1687 eam_dest%drhoar = eam_source%drhoar
1688 eam_dest%acutal = eam_source%acutal
1689 eam_dest%npoints = eam_source%npoints
1690 ! Allocate arrays with the proper size
1691 CALL reallocate(eam_dest%rho, 1, eam_dest%npoints)
1692 CALL reallocate(eam_dest%rhop, 1, eam_dest%npoints)
1693 CALL reallocate(eam_dest%phi, 1, eam_dest%npoints)
1694 CALL reallocate(eam_dest%phip, 1, eam_dest%npoints)
1695 CALL reallocate(eam_dest%frho, 1, eam_dest%npoints)
1696 CALL reallocate(eam_dest%frhop, 1, eam_dest%npoints)
1697 CALL reallocate(eam_dest%rval, 1, eam_dest%npoints)
1698 CALL reallocate(eam_dest%rhoval, 1, eam_dest%npoints)
1699 eam_dest%rho = eam_source%rho
1700 eam_dest%phi = eam_source%phi
1701 eam_dest%frho = eam_source%frho
1702 eam_dest%rhoval = eam_source%rhoval
1703 eam_dest%rval = eam_source%rval
1704 eam_dest%rhop = eam_source%rhop
1705 eam_dest%phip = eam_source%phip
1706 eam_dest%frhop = eam_source%frhop
1707 END SUBROUTINE pair_potential_eam_copy
1708
1709! **************************************************************************************************
1710!> \brief Creates the EAM potential type
1711!> \param eam ...
1712!> \author Teodoro Laino [teo] 11.2005
1713! **************************************************************************************************
1714 SUBROUTINE pair_potential_eam_clean(eam)
1715 TYPE(eam_pot_type), POINTER :: eam
1716
1717 IF (.NOT. ASSOCIATED(eam)) RETURN
1718 eam%eam_file_name = 'NULL'
1719 eam%drar = 0.0_dp
1720 eam%drhoar = 0.0_dp
1721 eam%acutal = 0.0_dp
1722 eam%npoints = 0
1723 CALL reallocate(eam%rho, 1, eam%npoints)
1724 CALL reallocate(eam%rhop, 1, eam%npoints)
1725 CALL reallocate(eam%phi, 1, eam%npoints)
1726 CALL reallocate(eam%phip, 1, eam%npoints)
1727 CALL reallocate(eam%frho, 1, eam%npoints)
1728 CALL reallocate(eam%frhop, 1, eam%npoints)
1729 CALL reallocate(eam%rval, 1, eam%npoints)
1730 CALL reallocate(eam%rhoval, 1, eam%npoints)
1731 END SUBROUTINE pair_potential_eam_clean
1732
1733! **************************************************************************************************
1734!> \brief Destroys the EAM potential type
1735!> \param eam ...
1736!> \author Teodoro Laino [teo] 11.2005
1737! **************************************************************************************************
1738 SUBROUTINE pair_potential_eam_release(eam)
1739 TYPE(eam_pot_type), POINTER :: eam
1740
1741 IF (ASSOCIATED(eam)) THEN
1742 IF (ASSOCIATED(eam%rho)) THEN
1743 DEALLOCATE (eam%rho)
1744 END IF
1745 IF (ASSOCIATED(eam%rhop)) THEN
1746 DEALLOCATE (eam%rhop)
1747 END IF
1748 IF (ASSOCIATED(eam%phi)) THEN
1749 DEALLOCATE (eam%phi)
1750 END IF
1751 IF (ASSOCIATED(eam%phip)) THEN
1752 DEALLOCATE (eam%phip)
1753 END IF
1754 IF (ASSOCIATED(eam%frho)) THEN
1755 DEALLOCATE (eam%frho)
1756 END IF
1757 IF (ASSOCIATED(eam%frhop)) THEN
1758 DEALLOCATE (eam%frhop)
1759 END IF
1760 IF (ASSOCIATED(eam%rval)) THEN
1761 DEALLOCATE (eam%rval)
1762 END IF
1763 IF (ASSOCIATED(eam%rhoval)) THEN
1764 DEALLOCATE (eam%rhoval)
1765 END IF
1766 DEALLOCATE (eam)
1767 END IF
1768 END SUBROUTINE pair_potential_eam_release
1769
1770! **************************************************************************************************
1771!> \brief Creates the ACE potential type
1772!> \param ace ...
1773!> \author
1774! **************************************************************************************************
1775 SUBROUTINE pair_potential_ace_create(ace)
1776 TYPE(ace_pot_type), POINTER :: ace
1777
1778 cpassert(.NOT. ASSOCIATED(ace))
1779 ALLOCATE (ace)
1780 END SUBROUTINE pair_potential_ace_create
1781
1782! **************************************************************************************************
1783!> \brief Copy two ACE potential type
1784!> \param ace_source ...
1785!> \param ace_dest ...
1786!> \author
1787! **************************************************************************************************
1788 SUBROUTINE pair_potential_ace_copy(ace_source, ace_dest)
1789 TYPE(ace_pot_type), POINTER :: ace_source, ace_dest
1790
1791 IF (.NOT. ASSOCIATED(ace_source)) RETURN
1792 NULLIFY (ace_dest)
1793 IF (ASSOCIATED(ace_dest)) CALL pair_potential_ace_release(ace_dest)
1794 CALL pair_potential_ace_create(ace_dest)
1795 ace_dest = ace_source
1796 END SUBROUTINE pair_potential_ace_copy
1797
1798! **************************************************************************************************
1799!> \brief CLEAN the ACE potential type
1800!> \param ace ...
1801!> \author
1802! **************************************************************************************************
1803 SUBROUTINE pair_potential_ace_clean(ace)
1804 TYPE(ace_pot_type), POINTER :: ace
1805
1806 IF (.NOT. ASSOCIATED(ace)) RETURN
1807 ace = ace_pot_type()
1808 END SUBROUTINE pair_potential_ace_clean
1809
1810! **************************************************************************************************
1811!> \brief Destroys the ACE potential type
1812!> \param ace ...
1813!> \author
1814! **************************************************************************************************
1815 SUBROUTINE pair_potential_ace_release(ace)
1816 TYPE(ace_pot_type), POINTER :: ace
1817
1818 IF (ASSOCIATED(ace)) THEN
1819 DEALLOCATE (ace)
1820 END IF
1821 END SUBROUTINE pair_potential_ace_release
1822
1823! **************************************************************************************************
1824!> \brief Creates the DEEPMD potential type
1825!> \param deepmd ...
1826!> \author Yongbin Zhuang 07.2019
1827! **************************************************************************************************
1828 SUBROUTINE pair_potential_deepmd_create(deepmd)
1829 TYPE(deepmd_pot_type), POINTER :: deepmd
1830
1831 cpassert(.NOT. ASSOCIATED(deepmd))
1832 ALLOCATE (deepmd)
1833 END SUBROUTINE pair_potential_deepmd_create
1834
1835! **************************************************************************************************
1836!> \brief Copy two DEEPMD potential type
1837!> \param deepmd_source ...
1838!> \param deepmd_dest ...
1839!> \author Yongbin Zhuang 07.2019
1840! **************************************************************************************************
1841 SUBROUTINE pair_potential_deepmd_copy(deepmd_source, deepmd_dest)
1842 TYPE(deepmd_pot_type), POINTER :: deepmd_source, deepmd_dest
1843
1844 IF (.NOT. ASSOCIATED(deepmd_source)) RETURN
1845 NULLIFY (deepmd_dest)
1846 IF (ASSOCIATED(deepmd_dest)) CALL pair_potential_deepmd_release(deepmd_dest)
1847 CALL pair_potential_deepmd_create(deepmd_dest)
1848 deepmd_dest = deepmd_source
1849 END SUBROUTINE pair_potential_deepmd_copy
1850
1851! **************************************************************************************************
1852!> \brief CLEAN the DEEPMD potential type
1853!> \param deepmd ...
1854!> \author Yongbin Zhuang 07.2019
1855! **************************************************************************************************
1856 SUBROUTINE pair_potential_deepmd_clean(deepmd)
1857 TYPE(deepmd_pot_type), POINTER :: deepmd
1858
1859 IF (.NOT. ASSOCIATED(deepmd)) RETURN
1860 deepmd = deepmd_pot_type()
1861 END SUBROUTINE pair_potential_deepmd_clean
1862
1863! **************************************************************************************************
1864!> \brief Destroys the DEEPMD potential type
1865!> \param deepmd ...
1866!> \author Yongbin Zhuang 07.2019
1867! **************************************************************************************************
1868 SUBROUTINE pair_potential_deepmd_release(deepmd)
1869 TYPE(deepmd_pot_type), POINTER :: deepmd
1870
1871 IF (ASSOCIATED(deepmd)) THEN
1872 DEALLOCATE (deepmd)
1873 END IF
1874 END SUBROUTINE pair_potential_deepmd_release
1875
1876! **************************************************************************************************
1877!> \brief Creates the QUIP potential type
1878!> \param quip ...
1879!> \author Teodoro Laino [teo] 11.2005
1880! **************************************************************************************************
1881 SUBROUTINE pair_potential_quip_create(quip)
1882 TYPE(quip_pot_type), POINTER :: quip
1883
1884 cpassert(.NOT. ASSOCIATED(quip))
1885 ALLOCATE (quip)
1886 quip%quip_file_name = ""
1887 quip%init_args = ""
1888 quip%calc_args = ""
1889 CALL pair_potential_quip_clean(quip)
1890 END SUBROUTINE pair_potential_quip_create
1891
1892! **************************************************************************************************
1893!> \brief Copy two QUIP potential type
1894!> \param quip_source ...
1895!> \param quip_dest ...
1896!> \author Teodoro Laino [teo] 11.2005
1897! **************************************************************************************************
1898 SUBROUTINE pair_potential_quip_copy(quip_source, quip_dest)
1899 TYPE(quip_pot_type), POINTER :: quip_source, quip_dest
1900
1901 IF (.NOT. ASSOCIATED(quip_source)) RETURN
1902 IF (ASSOCIATED(quip_dest)) CALL pair_potential_quip_release(quip_dest)
1903 CALL pair_potential_quip_create(quip_dest)
1904 quip_dest%quip_file_name = quip_source%quip_file_name
1905 quip_dest%init_args = quip_source%init_args
1906 quip_dest%calc_args = quip_source%calc_args
1907 END SUBROUTINE pair_potential_quip_copy
1908
1909! **************************************************************************************************
1910!> \brief Creates the QUIP potential type
1911!> \param quip ...
1912!> \author Teodoro Laino [teo] 11.2005
1913! **************************************************************************************************
1914 SUBROUTINE pair_potential_quip_clean(quip)
1915 TYPE(quip_pot_type), POINTER :: quip
1916
1917 IF (.NOT. ASSOCIATED(quip)) RETURN
1918 quip%quip_file_name = 'NULL'
1919 quip%init_args = ''
1920 quip%calc_args = ''
1921 END SUBROUTINE pair_potential_quip_clean
1922
1923! **************************************************************************************************
1924!> \brief Destroys the QUIP potential type
1925!> \param quip ...
1926!> \author Teodoro Laino [teo] 11.2005
1927! **************************************************************************************************
1928 SUBROUTINE pair_potential_quip_release(quip)
1929 TYPE(quip_pot_type), POINTER :: quip
1930
1931 IF (ASSOCIATED(quip)) THEN
1932 DEALLOCATE (quip)
1933 END IF
1934 END SUBROUTINE pair_potential_quip_release
1935
1936! **************************************************************************************************
1937!> \brief Creates the NEQUIP potential type
1938!> \param nequip ...
1939!> \author Gabriele Tocci 2023
1940! **************************************************************************************************
1941 SUBROUTINE pair_potential_nequip_create(nequip)
1942 TYPE(nequip_pot_type), POINTER :: nequip
1943
1944 cpassert(.NOT. ASSOCIATED(nequip))
1945 ALLOCATE (nequip)
1946 END SUBROUTINE pair_potential_nequip_create
1947
1948! **************************************************************************************************
1949!> \brief Copy two NEQUIP potential type
1950!> \param nequip_source ...
1951!> \param nequip_dest ...
1952!> \author Gabriele Tocci 2023
1953! **************************************************************************************************
1954 SUBROUTINE pair_potential_nequip_copy(nequip_source, nequip_dest)
1955 TYPE(nequip_pot_type), POINTER :: nequip_source, nequip_dest
1956
1957 IF (.NOT. ASSOCIATED(nequip_source)) RETURN
1958 IF (ASSOCIATED(nequip_dest)) CALL pair_potential_nequip_release(nequip_dest)
1959 CALL pair_potential_nequip_create(nequip_dest)
1960 nequip_dest = nequip_source
1961
1962 END SUBROUTINE pair_potential_nequip_copy
1963
1964! **************************************************************************************************
1965!> \brief Creates the NEQUIP potential type
1966!> \param nequip ...
1967!> \author Gabriele Tocci 2023
1968! **************************************************************************************************
1969 SUBROUTINE pair_potential_nequip_clean(nequip)
1970 TYPE(nequip_pot_type), POINTER :: nequip
1971
1972 IF (.NOT. ASSOCIATED(nequip)) RETURN
1973 nequip = nequip_pot_type()
1974
1975 END SUBROUTINE pair_potential_nequip_clean
1976
1977! **************************************************************************************************
1978!> \brief Destroys the NEQUIP potential type
1979!> \param nequip ...
1980!> \author Gabriele Tocci 2023
1981! **************************************************************************************************
1982 SUBROUTINE pair_potential_nequip_release(nequip)
1983 TYPE(nequip_pot_type), POINTER :: nequip
1984
1985 IF (ASSOCIATED(nequip)) THEN
1986 DEALLOCATE (nequip)
1987 END IF
1988 END SUBROUTINE pair_potential_nequip_release
1989
1990! **************************************************************************************************
1991!> \brief Creates the ALLEGRO potential type
1992!> \param allegro ...
1993!> \author Gabriele Tocci 2023
1994! **************************************************************************************************
1995 SUBROUTINE pair_potential_allegro_create(allegro)
1996 TYPE(allegro_pot_type), POINTER :: allegro
1997
1998 cpassert(.NOT. ASSOCIATED(allegro))
1999 ALLOCATE (allegro)
2000 END SUBROUTINE pair_potential_allegro_create
2001
2002! **************************************************************************************************
2003!> \brief Copy two ALLEGRO potential type
2004!> \param allegro_source ...
2005!> \param allegro_dest ...
2006!> \author Gabriele Tocci 2023
2007! **************************************************************************************************
2008 SUBROUTINE pair_potential_allegro_copy(allegro_source, allegro_dest)
2009 TYPE(allegro_pot_type), POINTER :: allegro_source, allegro_dest
2010
2011 IF (.NOT. ASSOCIATED(allegro_source)) RETURN
2012 IF (ASSOCIATED(allegro_dest)) CALL pair_potential_allegro_release(allegro_dest)
2013 CALL pair_potential_allegro_create(allegro_dest)
2014 allegro_dest = allegro_source
2015 END SUBROUTINE pair_potential_allegro_copy
2016
2017! **************************************************************************************************
2018!> \brief Creates the ALLEGRO potential type
2019!> \param allegro ...
2020!> \author Gabriele Tocci 2023
2021! **************************************************************************************************
2022 SUBROUTINE pair_potential_allegro_clean(allegro)
2023 TYPE(allegro_pot_type), POINTER :: allegro
2024
2025 IF (.NOT. ASSOCIATED(allegro)) RETURN
2026 allegro = allegro_pot_type()
2027
2028 END SUBROUTINE pair_potential_allegro_clean
2029
2030! **************************************************************************************************
2031!> \brief Destroys the ALLEGRO potential type
2032!> \param allegro ...
2033!> \author Gabriele Tocci 2023
2034! **************************************************************************************************
2035 SUBROUTINE pair_potential_allegro_release(allegro)
2036 TYPE(allegro_pot_type), POINTER :: allegro
2037
2038 IF (ASSOCIATED(allegro)) THEN
2039 DEALLOCATE (allegro)
2040 END IF
2041 END SUBROUTINE pair_potential_allegro_release
2042
2043! **************************************************************************************************
2044!> \brief Creates the BMHFT (TOSI-FUMI) potential type
2045!> \param ft ...
2046!> \author Teodoro Laino [teo] 11.2005
2047! **************************************************************************************************
2048 SUBROUTINE pair_potential_bmhft_create(ft)
2049 TYPE(ft_pot_type), POINTER :: ft
2050
2051 cpassert(.NOT. ASSOCIATED(ft))
2052 ALLOCATE (ft)
2053 CALL pair_potential_bmhft_clean(ft)
2054 END SUBROUTINE pair_potential_bmhft_create
2055
2056! **************************************************************************************************
2057!> \brief Copy two BMHFT (TOSI-FUMI) potential type
2058!> \param ft_source ...
2059!> \param ft_dest ...
2060!> \author Teodoro Laino [teo] 11.2005
2061! **************************************************************************************************
2062 SUBROUTINE pair_potential_bmhft_copy(ft_source, ft_dest)
2063 TYPE(ft_pot_type), POINTER :: ft_source, ft_dest
2064
2065 IF (.NOT. ASSOCIATED(ft_source)) RETURN
2066 IF (ASSOCIATED(ft_dest)) CALL pair_potential_bmhft_release(ft_dest)
2067 CALL pair_potential_bmhft_create(ft_dest)
2068 ft_dest%A = ft_source%A
2069 ft_dest%B = ft_source%B
2070 ft_dest%C = ft_source%C
2071 ft_dest%D = ft_source%D
2072 END SUBROUTINE pair_potential_bmhft_copy
2073
2074! **************************************************************************************************
2075!> \brief Creates the BMHFT (TOSI-FUMI) potential type
2076!> \param ft ...
2077!> \author Teodoro Laino [teo] 11.2005
2078! **************************************************************************************************
2079 SUBROUTINE pair_potential_bmhft_clean(ft)
2080 TYPE(ft_pot_type), POINTER :: ft
2081
2082 IF (.NOT. ASSOCIATED(ft)) RETURN
2083 ft%A = 0.0_dp
2084 ft%B = 0.0_dp
2085 ft%C = 0.0_dp
2086 ft%D = 0.0_dp
2087 END SUBROUTINE pair_potential_bmhft_clean
2088
2089! **************************************************************************************************
2090!> \brief Destroys the BMHFT potential type
2091!> \param ft ...
2092!> \author Teodoro Laino [teo] 11.2005
2093! **************************************************************************************************
2094 SUBROUTINE pair_potential_bmhft_release(ft)
2095 TYPE(ft_pot_type), POINTER :: ft
2096
2097 IF (ASSOCIATED(ft)) THEN
2098 DEALLOCATE (ft)
2099 END IF
2100 NULLIFY (ft)
2101 END SUBROUTINE pair_potential_bmhft_release
2102
2103! **************************************************************************************************
2104!> \brief Creates the BMHFTD (damped TOSI-FUMI) potential type
2105!> \param ftd ...
2106!> \author Mathieu Salanne 05.2010
2107! **************************************************************************************************
2108 SUBROUTINE pair_potential_bmhftd_create(ftd)
2109 TYPE(ftd_pot_type), POINTER :: ftd
2110
2111 cpassert(.NOT. ASSOCIATED(ftd))
2112 ALLOCATE (ftd)
2113 CALL pair_potential_bmhftd_clean(ftd)
2114 END SUBROUTINE pair_potential_bmhftd_create
2115
2116! **************************************************************************************************
2117!> \brief Copy two BMHFTD (Damped TOSI-FUMI) potential type
2118!> \param ftd_source ...
2119!> \param ftd_dest ...
2120!> \author Mathieu Salanne 05.2010
2121! **************************************************************************************************
2122 SUBROUTINE pair_potential_bmhftd_copy(ftd_source, ftd_dest)
2123 TYPE(ftd_pot_type), POINTER :: ftd_source, ftd_dest
2124
2125 IF (.NOT. ASSOCIATED(ftd_source)) RETURN
2126 IF (ASSOCIATED(ftd_dest)) CALL pair_potential_bmhftd_release(ftd_dest)
2127 CALL pair_potential_bmhftd_create(ftd_dest)
2128 ftd_dest%A = ftd_source%A
2129 ftd_dest%B = ftd_source%B
2130 ftd_dest%C = ftd_source%C
2131 ftd_dest%D = ftd_source%D
2132 ftd_dest%BD = ftd_source%BD
2133 END SUBROUTINE pair_potential_bmhftd_copy
2134
2135! **************************************************************************************************
2136!> \brief Cleans the BMHFTD (damped TOSI-FUMI) potential type
2137!> \param ftd ...
2138!> \author Mathieu Salanne
2139! **************************************************************************************************
2140 SUBROUTINE pair_potential_bmhftd_clean(ftd)
2141 TYPE(ftd_pot_type), POINTER :: ftd
2142
2143 IF (.NOT. ASSOCIATED(ftd)) RETURN
2144 ftd%A = 0.0_dp
2145 ftd%B = 0.0_dp
2146 ftd%C = 0.0_dp
2147 ftd%D = 0.0_dp
2148 ftd%BD = 0.0_dp
2149 END SUBROUTINE pair_potential_bmhftd_clean
2150
2151! **************************************************************************************************
2152!> \brief Destroys the BMHFTD potential type
2153!> \param ftd ...
2154!> \author Mathieu Salanne 05.2010
2155! **************************************************************************************************
2156 SUBROUTINE pair_potential_bmhftd_release(ftd)
2157 TYPE(ftd_pot_type), POINTER :: ftd
2158
2159 IF (ASSOCIATED(ftd)) THEN
2160 DEALLOCATE (ftd)
2161 END IF
2162 NULLIFY (ftd)
2163 END SUBROUTINE pair_potential_bmhftd_release
2164
2165! **************************************************************************************************
2166!> \brief Creates the IPBV potential type
2167!> \param ipbv ...
2168!> \author Teodoro Laino [teo] 11.2005
2169! **************************************************************************************************
2170 SUBROUTINE pair_potential_ipbv_create(ipbv)
2171 TYPE(ipbv_pot_type), POINTER :: ipbv
2172
2173 cpassert(.NOT. ASSOCIATED(ipbv))
2174 ALLOCATE (ipbv)
2175 CALL pair_potential_ipbv_clean(ipbv)
2176 END SUBROUTINE pair_potential_ipbv_create
2177
2178! **************************************************************************************************
2179!> \brief Copy two IPBV potential type
2180!> \param ipbv_source ...
2181!> \param ipbv_dest ...
2182!> \author Teodoro Laino [teo] 11.2005
2183! **************************************************************************************************
2184 SUBROUTINE pair_potential_ipbv_copy(ipbv_source, ipbv_dest)
2185 TYPE(ipbv_pot_type), POINTER :: ipbv_source, ipbv_dest
2186
2187 IF (.NOT. ASSOCIATED(ipbv_source)) RETURN
2188 IF (ASSOCIATED(ipbv_dest)) CALL pair_potential_ipbv_release(ipbv_dest)
2189 CALL pair_potential_ipbv_create(ipbv_dest)
2190 ipbv_dest%a = ipbv_source%a
2191 ipbv_dest%rcore = ipbv_source%rcore
2192 ipbv_dest%b = ipbv_source%b
2193 ipbv_dest%m = ipbv_source%m
2194 END SUBROUTINE pair_potential_ipbv_copy
2195
2196! **************************************************************************************************
2197!> \brief Creates the IPBV potential type
2198!> \param ipbv ...
2199!> \author Teodoro Laino [teo] 11.2005
2200! **************************************************************************************************
2201 SUBROUTINE pair_potential_ipbv_clean(ipbv)
2202 TYPE(ipbv_pot_type), POINTER :: ipbv
2203
2204 IF (.NOT. ASSOCIATED(ipbv)) RETURN
2205 ipbv%a = 0.0_dp
2206 ipbv%rcore = 0.0_dp
2207 ipbv%b = 0.0_dp
2208 ipbv%m = 0.0_dp
2209 END SUBROUTINE pair_potential_ipbv_clean
2210
2211! **************************************************************************************************
2212!> \brief Destroys the IPBV potential type
2213!> \param ipbv ...
2214!> \author Teodoro Laino [teo] 11.2005
2215! **************************************************************************************************
2216 SUBROUTINE pair_potential_ipbv_release(ipbv)
2217 TYPE(ipbv_pot_type), POINTER :: ipbv
2218
2219 IF (ASSOCIATED(ipbv)) THEN
2220 DEALLOCATE (ipbv)
2221 END IF
2222 NULLIFY (ipbv)
2223 END SUBROUTINE pair_potential_ipbv_release
2224
2225! **************************************************************************************************
2226!> \brief Creates the Buckingham 4 ranges potential type
2227!> \param buck4r ...
2228!> \author MI 10.2006
2229! **************************************************************************************************
2230 SUBROUTINE pair_potential_buck4r_create(buck4r)
2231 TYPE(buck4ran_pot_type), POINTER :: buck4r
2232
2233 cpassert(.NOT. ASSOCIATED(buck4r))
2234 ALLOCATE (buck4r)
2235 CALL pair_potential_buck4r_clean(buck4r)
2236 END SUBROUTINE pair_potential_buck4r_create
2237
2238! **************************************************************************************************
2239!> \brief Copy two Buckingham 4 ranges potential type
2240!> \param buck4r_source ...
2241!> \param buck4r_dest ...
2242!> \author MI 10.2006
2243! **************************************************************************************************
2244 SUBROUTINE pair_potential_buck4r_copy(buck4r_source, buck4r_dest)
2245 TYPE(buck4ran_pot_type), POINTER :: buck4r_source, buck4r_dest
2246
2247 IF (.NOT. ASSOCIATED(buck4r_source)) RETURN
2248 IF (ASSOCIATED(buck4r_dest)) CALL pair_potential_buck4r_release(buck4r_dest)
2249 CALL pair_potential_buck4r_create(buck4r_dest)
2250 buck4r_dest%a = buck4r_source%a
2251 buck4r_dest%b = buck4r_source%b
2252 buck4r_dest%c = buck4r_source%c
2253 buck4r_dest%r1 = buck4r_source%r1
2254 buck4r_dest%r2 = buck4r_source%r2
2255 buck4r_dest%r3 = buck4r_source%r3
2256 buck4r_dest%poly1 = buck4r_source%poly1
2257 buck4r_dest%poly2 = buck4r_source%poly2
2258 buck4r_dest%npoly1 = buck4r_source%npoly1
2259 buck4r_dest%npoly2 = buck4r_source%npoly2
2260 END SUBROUTINE pair_potential_buck4r_copy
2261
2262! **************************************************************************************************
2263!> \brief Creates the Buckingham 4 ranges potential type
2264!> \param buck4r ...
2265!> \author MI 10.2006
2266! **************************************************************************************************
2267 SUBROUTINE pair_potential_buck4r_clean(buck4r)
2268 TYPE(buck4ran_pot_type), POINTER :: buck4r
2269
2270 IF (.NOT. ASSOCIATED(buck4r)) RETURN
2271 buck4r%a = 0.0_dp
2272 buck4r%b = 0.0_dp
2273 buck4r%c = 0.0_dp
2274 buck4r%r1 = 0.0_dp
2275 buck4r%r2 = 0.0_dp
2276 buck4r%r3 = 0.0_dp
2277 buck4r%poly1 = 0.0_dp
2278 buck4r%npoly1 = 0
2279 buck4r%poly2 = 0.0_dp
2280 buck4r%npoly2 = 0
2281 END SUBROUTINE pair_potential_buck4r_clean
2282
2283! **************************************************************************************************
2284!> \brief Destroys the Buckingham 4 ranges potential type
2285!> \param buck4r ...
2286!> \author MI 10.2006
2287! **************************************************************************************************
2288 SUBROUTINE pair_potential_buck4r_release(buck4r)
2289 TYPE(buck4ran_pot_type), POINTER :: buck4r
2290
2291 IF (ASSOCIATED(buck4r)) THEN
2292 DEALLOCATE (buck4r)
2293 END IF
2294 NULLIFY (buck4r)
2295 END SUBROUTINE pair_potential_buck4r_release
2296
2297! **************************************************************************************************
2298!> \brief Creates the Buckingham plus Morse potential type
2299!> \param buckmo ...
2300!> \author MI 10.2006
2301! **************************************************************************************************
2302 SUBROUTINE pair_potential_buckmo_create(buckmo)
2303 TYPE(buckmorse_pot_type), POINTER :: buckmo
2304
2305 cpassert(.NOT. ASSOCIATED(buckmo))
2306 ALLOCATE (buckmo)
2307 CALL pair_potential_buckmo_clean(buckmo)
2308 END SUBROUTINE pair_potential_buckmo_create
2309
2310! **************************************************************************************************
2311!> \brief Copy two Buckingham plus Morse potential type
2312!> \param buckmo_source ...
2313!> \param buckmo_dest ...
2314!> \author MI 10.2006
2315! **************************************************************************************************
2316 SUBROUTINE pair_potential_buckmo_copy(buckmo_source, buckmo_dest)
2317 TYPE(buckmorse_pot_type), POINTER :: buckmo_source, buckmo_dest
2318
2319 IF (.NOT. ASSOCIATED(buckmo_source)) RETURN
2320 IF (ASSOCIATED(buckmo_dest)) CALL pair_potential_buckmo_release(buckmo_dest)
2321 CALL pair_potential_buckmo_create(buckmo_dest)
2322 buckmo_dest%f0 = buckmo_source%f0
2323 buckmo_dest%a1 = buckmo_source%a1
2324 buckmo_dest%a2 = buckmo_source%a2
2325 buckmo_dest%b1 = buckmo_source%b1
2326 buckmo_dest%b2 = buckmo_source%b2
2327 buckmo_dest%c = buckmo_source%c
2328 buckmo_dest%d = buckmo_source%d
2329 buckmo_dest%r0 = buckmo_source%r0
2330 buckmo_dest%beta = buckmo_source%beta
2331 END SUBROUTINE pair_potential_buckmo_copy
2332
2333! **************************************************************************************************
2334!> \brief Creates the Buckingham plus Morse potential type
2335!> \param buckmo ...
2336!> \author MI 10.2006
2337! **************************************************************************************************
2338 SUBROUTINE pair_potential_buckmo_clean(buckmo)
2339 TYPE(buckmorse_pot_type), POINTER :: buckmo
2340
2341 IF (.NOT. ASSOCIATED(buckmo)) RETURN
2342 buckmo%f0 = 0.0_dp
2343 buckmo%a1 = 0.0_dp
2344 buckmo%a2 = 0.0_dp
2345 buckmo%b1 = 0.0_dp
2346 buckmo%b2 = 0.0_dp
2347 buckmo%c = 0.0_dp
2348 buckmo%d = 0.0_dp
2349 buckmo%r0 = 0.0_dp
2350 buckmo%beta = 0.0_dp
2351 END SUBROUTINE pair_potential_buckmo_clean
2352
2353! **************************************************************************************************
2354!> \brief Destroys the Buckingham plus Morse potential type
2355!> \param buckmo ...
2356!> \author MI 10.2006
2357! **************************************************************************************************
2358 SUBROUTINE pair_potential_buckmo_release(buckmo)
2359 TYPE(buckmorse_pot_type), POINTER :: buckmo
2360
2361 IF (ASSOCIATED(buckmo)) THEN
2362 DEALLOCATE (buckmo)
2363 END IF
2364 NULLIFY (buckmo)
2365 END SUBROUTINE pair_potential_buckmo_release
2366
2367! **************************************************************************************************
2368!> \brief Creates the Tersoff potential type
2369!> (Tersoff, J. PRB 39(8), 5566, 1989)
2370!> \param tersoff ...
2371! **************************************************************************************************
2372 SUBROUTINE pair_potential_tersoff_create(tersoff)
2373 TYPE(tersoff_pot_type), POINTER :: tersoff
2374
2375 cpassert(.NOT. ASSOCIATED(tersoff))
2376 ALLOCATE (tersoff)
2377 CALL pair_potential_tersoff_clean(tersoff)
2378 END SUBROUTINE pair_potential_tersoff_create
2379
2380! **************************************************************************************************
2381!> \brief Copy two Tersoff potential type
2382!> (Tersoff, J. PRB 39(8), 5566, 1989)
2383!> \param tersoff_source ...
2384!> \param tersoff_dest ...
2385! **************************************************************************************************
2386 SUBROUTINE pair_potential_tersoff_copy(tersoff_source, tersoff_dest)
2387 TYPE(tersoff_pot_type), POINTER :: tersoff_source, tersoff_dest
2388
2389 IF (.NOT. ASSOCIATED(tersoff_source)) RETURN
2390 IF (ASSOCIATED(tersoff_dest)) CALL pair_potential_tersoff_release(tersoff_dest)
2391 CALL pair_potential_tersoff_create(tersoff_dest)
2392 tersoff_dest%A = tersoff_source%A
2393 tersoff_dest%B = tersoff_source%B
2394 tersoff_dest%lambda1 = tersoff_source%lambda1
2395 tersoff_dest%lambda2 = tersoff_source%lambda2
2396 tersoff_dest%alpha = tersoff_source%alpha
2397 tersoff_dest%beta = tersoff_source%beta
2398 tersoff_dest%n = tersoff_source%n
2399 tersoff_dest%c = tersoff_source%c
2400 tersoff_dest%d = tersoff_source%d
2401 tersoff_dest%h = tersoff_source%h
2402 tersoff_dest%lambda3 = tersoff_source%lambda3
2403 tersoff_dest%bigR = tersoff_source%bigR
2404 tersoff_dest%bigD = tersoff_source%bigD
2405 tersoff_dest%rcutsq = tersoff_source%rcutsq
2406 END SUBROUTINE pair_potential_tersoff_copy
2407
2408! **************************************************************************************************
2409!> \brief Creates the Tersoff potential type
2410!> (Tersoff, J. PRB 39(8), 5566, 1989)
2411!> \param tersoff ...
2412! **************************************************************************************************
2413 SUBROUTINE pair_potential_tersoff_clean(tersoff)
2414 TYPE(tersoff_pot_type), POINTER :: tersoff
2415
2416 IF (.NOT. ASSOCIATED(tersoff)) RETURN
2417 tersoff%A = 0.0_dp
2418 tersoff%B = 0.0_dp
2419 tersoff%lambda1 = 0.0_dp
2420 tersoff%lambda2 = 0.0_dp
2421 tersoff%alpha = 0.0_dp
2422 tersoff%beta = 0.0_dp
2423 tersoff%n = 0.0_dp
2424 tersoff%c = 0.0_dp
2425 tersoff%d = 0.0_dp
2426 tersoff%h = 0.0_dp
2427 tersoff%lambda3 = 0.0_dp
2428 tersoff%bigR = 0.0_dp
2429 tersoff%bigD = 0.0_dp
2430 tersoff%rcutsq = 0.0_dp
2431 END SUBROUTINE pair_potential_tersoff_clean
2432
2433! **************************************************************************************************
2434!> \brief Destroys the Tersoff
2435!> (Tersoff, J. PRB 39(8), 5566, 1989)
2436!> \param tersoff ...
2437! **************************************************************************************************
2438 SUBROUTINE pair_potential_tersoff_release(tersoff)
2439 TYPE(tersoff_pot_type), POINTER :: tersoff
2440
2441 IF (ASSOCIATED(tersoff)) THEN
2442 DEALLOCATE (tersoff)
2443 END IF
2444 NULLIFY (tersoff)
2445 END SUBROUTINE pair_potential_tersoff_release
2446
2447! **************************************************************************************************
2448!> \brief Creates the Siepmann-Sprik potential type
2449!> (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995)
2450!> \param siepmann ...
2451! **************************************************************************************************
2452 SUBROUTINE pair_potential_siepmann_create(siepmann)
2453 TYPE(siepmann_pot_type), POINTER :: siepmann
2454
2455 cpassert(.NOT. ASSOCIATED(siepmann))
2456 ALLOCATE (siepmann)
2457 CALL pair_potential_siepmann_clean(siepmann)
2458 END SUBROUTINE pair_potential_siepmann_create
2459! **************************************************************************************************
2460!> \brief Copy two Siepmann potential type
2461!> (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995)
2462!> \param siepmann_source ...
2463!> \param siepmann_dest ...
2464! **************************************************************************************************
2465 SUBROUTINE pair_potential_siepmann_copy(siepmann_source, siepmann_dest)
2466 TYPE(siepmann_pot_type), POINTER :: siepmann_source, siepmann_dest
2467
2468 IF (.NOT. ASSOCIATED(siepmann_source)) RETURN
2469 IF (ASSOCIATED(siepmann_dest)) CALL pair_potential_siepmann_release(siepmann_dest)
2470 CALL pair_potential_siepmann_create(siepmann_dest)
2471 siepmann_dest%B = siepmann_source%B
2472 siepmann_dest%D = siepmann_source%D
2473 siepmann_dest%E = siepmann_source%E
2474 siepmann_dest%F = siepmann_source%F
2475 siepmann_dest%beta = siepmann_source%beta
2476 siepmann_dest%rcutsq = siepmann_source%rcutsq
2477 siepmann_dest%allow_oh_formation = siepmann_source%allow_oh_formation
2478 siepmann_dest%allow_h3o_formation = siepmann_source%allow_h3o_formation
2479 siepmann_dest%allow_o_formation = siepmann_source%allow_o_formation
2480
2481 END SUBROUTINE pair_potential_siepmann_copy
2482
2483! **************************************************************************************************
2484!> \brief Creates the Siepmann-Sprik potential type
2485!> (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995)
2486!> \param siepmann ...
2487! **************************************************************************************************
2488 SUBROUTINE pair_potential_siepmann_clean(siepmann)
2489 TYPE(siepmann_pot_type), POINTER :: siepmann
2490
2491 IF (.NOT. ASSOCIATED(siepmann)) RETURN
2492 siepmann%B = 0.0_dp
2493 siepmann%D = 0.0_dp
2494 siepmann%E = 0.0_dp
2495 siepmann%F = 0.0_dp
2496 siepmann%beta = 0.0_dp
2497 siepmann%rcutsq = 0.0_dp
2498 siepmann%allow_oh_formation = .false.
2499 siepmann%allow_h3o_formation = .false.
2500 siepmann%allow_o_formation = .false.
2501
2502 END SUBROUTINE pair_potential_siepmann_clean
2503
2504! **************************************************************************************************
2505!> \brief Destroys the Siepmann-Sprik potential
2506!> (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995)
2507!> \param siepmann ...
2508! **************************************************************************************************
2509 SUBROUTINE pair_potential_siepmann_release(siepmann)
2510 TYPE(siepmann_pot_type), POINTER :: siepmann
2511
2512 IF (ASSOCIATED(siepmann)) THEN
2513 DEALLOCATE (siepmann)
2514 END IF
2515 NULLIFY (siepmann)
2516 END SUBROUTINE pair_potential_siepmann_release
2517
2518! **************************************************************************************************
2519!> \brief Creates the GAL19 potential type
2520!> (??)
2521!> \param gal ...
2522! **************************************************************************************************
2523 SUBROUTINE pair_potential_gal_create(gal)
2524 TYPE(gal_pot_type), POINTER :: gal
2525
2526 cpassert(.NOT. ASSOCIATED(gal))
2527 ALLOCATE (gal)
2528 CALL pair_potential_gal_clean(gal)
2529 END SUBROUTINE pair_potential_gal_create
2530
2531! **************************************************************************************************
2532!> \brief Copy two GAL potential type
2533!> (??)
2534!> \param gal_source ...
2535!> \param gal_dest ...
2536! **************************************************************************************************
2537 SUBROUTINE pair_potential_gal_copy(gal_source, gal_dest)
2538 TYPE(gal_pot_type), POINTER :: gal_source, gal_dest
2539
2540 IF (.NOT. ASSOCIATED(gal_source)) RETURN
2541 IF (ASSOCIATED(gal_dest)) CALL pair_potential_gal_release(gal_dest)
2542 CALL pair_potential_gal_create(gal_dest)
2543 gal_dest%met1 = gal_source%met1
2544 gal_dest%met2 = gal_source%met2
2545 gal_dest%epsilon = gal_source%epsilon
2546 gal_dest%bxy = gal_source%bxy
2547 gal_dest%bz = gal_source%bz
2548 gal_dest%r1 = gal_source%r1
2549 gal_dest%r2 = gal_source%r2
2550 gal_dest%a1 = gal_source%a1
2551 gal_dest%a2 = gal_source%a2
2552 gal_dest%a3 = gal_source%a3
2553 gal_dest%a4 = gal_source%a4
2554 gal_dest%a = gal_source%a
2555 gal_dest%b = gal_source%b
2556 gal_dest%c = gal_source%c
2557 ALLOCATE (gal_dest%gcn(SIZE(gal_source%gcn)))
2558 gal_dest%gcn = gal_source%gcn
2559 gal_dest%express = gal_source%express
2560 gal_dest%rcutsq = gal_source%rcutsq
2561
2562 END SUBROUTINE pair_potential_gal_copy
2563
2564! **************************************************************************************************
2565!> \brief Creates the GAL19 potential type
2566!> (??)
2567!> \param gal ...
2568! **************************************************************************************************
2569 SUBROUTINE pair_potential_gal_clean(gal)
2570 TYPE(gal_pot_type), POINTER :: gal
2571
2572 IF (.NOT. ASSOCIATED(gal)) RETURN
2573 gal%epsilon = 0.0_dp
2574 gal%bxy = 0.0_dp
2575 gal%bz = 0.0_dp
2576 gal%r1 = 0.0_dp
2577 gal%r2 = 0.0_dp
2578 gal%a1 = 0.0_dp
2579 gal%a2 = 0.0_dp
2580 gal%a3 = 0.0_dp
2581 gal%a4 = 0.0_dp
2582 gal%a = 0.0_dp
2583 gal%b = 0.0_dp
2584 gal%c = 0.0_dp
2585 gal%rcutsq = 0.0_dp
2586 gal%express = .false.
2587
2588 END SUBROUTINE pair_potential_gal_clean
2589
2590! **************************************************************************************************
2591!> \brief Destroys the GAL19 potential
2592!> (??)
2593!> \param gal ...
2594! **************************************************************************************************
2595 SUBROUTINE pair_potential_gal_release(gal)
2596 TYPE(gal_pot_type), POINTER :: gal
2597
2598 IF (ASSOCIATED(gal)) THEN
2599 DEALLOCATE (gal%gcn)
2600 DEALLOCATE (gal)
2601 END IF
2602 NULLIFY (gal)
2603 END SUBROUTINE pair_potential_gal_release
2604
2605! **************************************************************************************************
2606!> \brief Creates the GAL21 potential type
2607!> (??)
2608!> \param gal21 ...
2609! **************************************************************************************************
2610 SUBROUTINE pair_potential_gal21_create(gal21)
2611 TYPE(gal21_pot_type), POINTER :: gal21
2612
2613 cpassert(.NOT. ASSOCIATED(gal21))
2614 ALLOCATE (gal21)
2615 CALL pair_potential_gal21_clean(gal21)
2616 END SUBROUTINE pair_potential_gal21_create
2617
2618! **************************************************************************************************
2619!> \brief Copy two GAL21 potential type
2620!> (??)
2621!> \param gal21_source ...
2622!> \param gal21_dest ...
2623! **************************************************************************************************
2624 SUBROUTINE pair_potential_gal21_copy(gal21_source, gal21_dest)
2625 TYPE(gal21_pot_type), POINTER :: gal21_source, gal21_dest
2626
2627 IF (.NOT. ASSOCIATED(gal21_source)) RETURN
2628 IF (ASSOCIATED(gal21_dest)) CALL pair_potential_gal21_release(gal21_dest)
2629 CALL pair_potential_gal21_create(gal21_dest)
2630 gal21_dest%met1 = gal21_source%met1
2631 gal21_dest%met2 = gal21_source%met2
2632 gal21_dest%epsilon1 = gal21_source%epsilon1
2633 gal21_dest%epsilon2 = gal21_source%epsilon2
2634 gal21_dest%epsilon3 = gal21_source%epsilon3
2635 gal21_dest%bxy1 = gal21_source%bxy1
2636 gal21_dest%bxy2 = gal21_source%bxy2
2637 gal21_dest%bz1 = gal21_source%bz1
2638 gal21_dest%bz2 = gal21_source%bz2
2639 gal21_dest%r1 = gal21_source%r1
2640 gal21_dest%r2 = gal21_source%r2
2641 gal21_dest%a11 = gal21_source%a11
2642 gal21_dest%a12 = gal21_source%a12
2643 gal21_dest%a13 = gal21_source%a13
2644 gal21_dest%a21 = gal21_source%a21
2645 gal21_dest%a22 = gal21_source%a22
2646 gal21_dest%a23 = gal21_source%a23
2647 gal21_dest%a31 = gal21_source%a31
2648 gal21_dest%a32 = gal21_source%a32
2649 gal21_dest%a33 = gal21_source%a33
2650 gal21_dest%a41 = gal21_source%a41
2651 gal21_dest%a42 = gal21_source%a42
2652 gal21_dest%a43 = gal21_source%a43
2653 gal21_dest%AO1 = gal21_source%AO1
2654 gal21_dest%AO2 = gal21_source%AO2
2655 gal21_dest%BO1 = gal21_source%BO1
2656 gal21_dest%BO2 = gal21_source%BO2
2657 gal21_dest%c = gal21_source%c
2658 gal21_dest%AH1 = gal21_source%AH1
2659 gal21_dest%AH2 = gal21_source%AH2
2660 gal21_dest%BH1 = gal21_source%BH1
2661 gal21_dest%BH2 = gal21_source%BH2
2662 ALLOCATE (gal21_dest%gcn(SIZE(gal21_source%gcn)))
2663 gal21_dest%gcn = gal21_source%gcn
2664 gal21_dest%express = gal21_source%express
2665 gal21_dest%rcutsq = gal21_source%rcutsq
2666
2667 END SUBROUTINE pair_potential_gal21_copy
2668
2669! **************************************************************************************************
2670!> \brief Creates the GAL21 potential type
2671!> (??)
2672!> \param gal21 ...
2673! **************************************************************************************************
2674 SUBROUTINE pair_potential_gal21_clean(gal21)
2675 TYPE(gal21_pot_type), POINTER :: gal21
2676
2677 IF (.NOT. ASSOCIATED(gal21)) RETURN
2678 gal21%epsilon1 = 0.0_dp
2679 gal21%epsilon2 = 0.0_dp
2680 gal21%epsilon3 = 0.0_dp
2681 gal21%bxy1 = 0.0_dp
2682 gal21%bxy2 = 0.0_dp
2683 gal21%bz1 = 0.0_dp
2684 gal21%bz2 = 0.0_dp
2685 gal21%r1 = 0.0_dp
2686 gal21%r2 = 0.0_dp
2687 gal21%a11 = 0.0_dp
2688 gal21%a12 = 0.0_dp
2689 gal21%a13 = 0.0_dp
2690 gal21%a21 = 0.0_dp
2691 gal21%a22 = 0.0_dp
2692 gal21%a23 = 0.0_dp
2693 gal21%a31 = 0.0_dp
2694 gal21%a32 = 0.0_dp
2695 gal21%a33 = 0.0_dp
2696 gal21%a41 = 0.0_dp
2697 gal21%a42 = 0.0_dp
2698 gal21%a43 = 0.0_dp
2699 gal21%AO1 = 0.0_dp
2700 gal21%AO2 = 0.0_dp
2701 gal21%BO1 = 0.0_dp
2702 gal21%BO2 = 0.0_dp
2703 gal21%c = 0.0_dp
2704 gal21%AH1 = 0.0_dp
2705 gal21%AH2 = 0.0_dp
2706 gal21%BH1 = 0.0_dp
2707 gal21%BH2 = 0.0_dp
2708 gal21%rcutsq = 0.0_dp
2709 gal21%express = .false.
2710
2711 END SUBROUTINE pair_potential_gal21_clean
2712
2713! **************************************************************************************************
2714!> \brief Destroys the GAL21 potential
2715!> (??)
2716!> \param gal21 ...
2717! **************************************************************************************************
2718 SUBROUTINE pair_potential_gal21_release(gal21)
2719 TYPE(gal21_pot_type), POINTER :: gal21
2720
2721 IF (ASSOCIATED(gal21)) THEN
2722 DEALLOCATE (gal21%gcn)
2723 DEALLOCATE (gal21)
2724 END IF
2725 NULLIFY (gal21)
2726 END SUBROUTINE pair_potential_gal21_release
2727
2728! **************************************************************************************************
2729!> \brief Creates the TABPOT potential type
2730!> \param tab ...
2731!> \author Alex Mironenko, Da Teng 2019-2022
2732! **************************************************************************************************
2733 SUBROUTINE pair_potential_tab_create(tab)
2734 TYPE(tab_pot_type), POINTER :: tab
2735
2736 cpassert(.NOT. ASSOCIATED(tab))
2737 ALLOCATE (tab)
2738 NULLIFY (tab%r, tab%e, tab%f)
2739 CALL pair_potential_tab_clean(tab)
2740 END SUBROUTINE pair_potential_tab_create
2741
2742! **************************************************************************************************
2743!> \brief Copy two TABPOT potential type
2744!> \param tab_source ...
2745!> \param tab_dest ...
2746! **************************************************************************************************
2747 SUBROUTINE pair_potential_tab_copy(tab_source, tab_dest)
2748 TYPE(tab_pot_type), POINTER :: tab_source, tab_dest
2749
2750 IF (.NOT. ASSOCIATED(tab_source)) RETURN
2751 IF (ASSOCIATED(tab_dest)) CALL pair_potential_tab_release(tab_dest)
2752 CALL pair_potential_tab_create(tab_dest)
2753 tab_dest%tabpot_file_name = tab_source%tabpot_file_name
2754 tab_dest%dr = tab_source%dr
2755 tab_dest%rcut = tab_source%rcut
2756 tab_dest%npoints = tab_source%npoints
2757 tab_dest%index = tab_source%index
2758 ! Allocate arrays with the proper size
2759 CALL reallocate(tab_dest%r, 1, tab_dest%npoints)
2760 CALL reallocate(tab_dest%e, 1, tab_dest%npoints)
2761 CALL reallocate(tab_dest%f, 1, tab_dest%npoints)
2762 tab_dest%r = tab_source%r
2763 tab_dest%e = tab_source%e
2764 tab_dest%f = tab_source%f
2765 END SUBROUTINE pair_potential_tab_copy
2766
2767! **************************************************************************************************
2768!> \brief Creates the TABPOT potential type
2769!> \param tab ...
2770! **************************************************************************************************
2771 SUBROUTINE pair_potential_tab_clean(tab)
2772 TYPE(tab_pot_type), POINTER :: tab
2773
2774 IF (.NOT. ASSOCIATED(tab)) RETURN
2775 tab%tabpot_file_name = 'NULL'
2776 tab%dr = 0.0_dp
2777 tab%rcut = 0.0_dp
2778 tab%npoints = 0
2779 tab%index = 0
2780 CALL reallocate(tab%r, 1, tab%npoints)
2781 CALL reallocate(tab%e, 1, tab%npoints)
2782 CALL reallocate(tab%f, 1, tab%npoints)
2783
2784 END SUBROUTINE pair_potential_tab_clean
2785
2786! **************************************************************************************************
2787!> \brief Destroys the TABPOT potential type
2788!> \param tab ...
2789! **************************************************************************************************
2790 SUBROUTINE pair_potential_tab_release(tab)
2791 TYPE(tab_pot_type), POINTER :: tab
2792
2793 IF (ASSOCIATED(tab)) THEN
2794 IF (ASSOCIATED(tab%r)) THEN
2795 DEALLOCATE (tab%r)
2796 END IF
2797 IF (ASSOCIATED(tab%e)) THEN
2798 DEALLOCATE (tab%e)
2799 END IF
2800 IF (ASSOCIATED(tab%f)) THEN
2801 DEALLOCATE (tab%f)
2802 END IF
2803 DEALLOCATE (tab)
2804 END IF
2805 END SUBROUTINE pair_potential_tab_release
2806
2807END MODULE pair_potential_types
2808
memory_utilities::reallocate
Definition memory_utilities.F:27
ace_wrapper
Interface to ACE C wrapper.
Definition ace_wrapper.F:12
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
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
memory_utilities
Utility routines for the memory handling.
Definition memory_utilities.F:14
pair_potential_types
Definition pair_potential_types.F:14
pair_potential_types::sh_sh
integer, parameter, public sh_sh
Definition pair_potential_types.F:84
pair_potential_types::nosh_nosh
integer, parameter, public nosh_nosh
Definition pair_potential_types.F:84
pair_potential_types::lj_charmm_type
integer, parameter, public lj_charmm_type
Definition pair_potential_types.F:36
pair_potential_types::allegro_type
integer, parameter, public allegro_type
Definition pair_potential_types.F:36
pair_potential_types::bm_type
integer, parameter, public bm_type
Definition pair_potential_types.F:36
pair_potential_types::list_pot
integer, dimension(22), parameter, public list_pot
Definition pair_potential_types.F:60
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:995
pair_potential_types::nequip_type
integer, parameter, public nequip_type
Definition pair_potential_types.F:36
pair_potential_types::wl_type
integer, parameter, public wl_type
Definition pair_potential_types.F:36
pair_potential_types::ft_type
integer, parameter, public ft_type
Definition pair_potential_types.F:36
pair_potential_types::tab_type
integer, parameter, public tab_type
Definition pair_potential_types.F:36
pair_potential_types::ftd_type
integer, parameter, public ftd_type
Definition pair_potential_types.F:36
pair_potential_types::ip_type
integer, parameter, public ip_type
Definition pair_potential_types.F:36
pair_potential_types::pair_potential_p_release
subroutine, public pair_potential_p_release(potparm)
Release Data-structure that constains potential parameters.
Definition pair_potential_types.F:1062
pair_potential_types::lj_type
integer, parameter, public lj_type
Definition pair_potential_types.F:36
pair_potential_types::deepmd_type
integer, parameter, public deepmd_type
Definition pair_potential_types.F:36
pair_potential_types::pair_potential_single_copy
subroutine, public pair_potential_single_copy(potparm_source, potparm_dest)
Copy two potential parameter type.
Definition pair_potential_types.F:721
pair_potential_types::nn_type
integer, parameter, public nn_type
Definition pair_potential_types.F:36
pair_potential_types::pair_potential_reallocate
subroutine, public pair_potential_reallocate(p, lb1_new, ub1_new, lj, lj_charmm, williams, goodwin, eam, quip, nequip, allegro, bmhft, bmhftd, ipbv, buck4r, buckmo, gp, tersoff, siepmann, gal, gal21, tab, deepmd, ace)
Cleans the potential parameter type.
Definition pair_potential_types.F:1136
pair_potential_types::multi_type
integer, parameter, public multi_type
Definition pair_potential_types.F:36
pair_potential_types::quip_type
integer, parameter, public quip_type
Definition pair_potential_types.F:36
pair_potential_types::gp_type
integer, parameter, public gp_type
Definition pair_potential_types.F:36
pair_potential_types::pair_potential_single_add
subroutine, public pair_potential_single_add(potparm_source, potparm_dest)
Add potential parameter type to an existing potential parameter type Used in case of multiple_potenti...
Definition pair_potential_types.F:781
pair_potential_types::siepmann_type
integer, parameter, public siepmann_type
Definition pair_potential_types.F:36
pair_potential_types::nosh_sh
integer, parameter, public nosh_sh
Definition pair_potential_types.F:84
pair_potential_types::pair_potential_single_clean
subroutine, public pair_potential_single_clean(potparm)
Cleans the potential parameter type.
Definition pair_potential_types.F:671
pair_potential_types::pair_potential_lj_create
subroutine, public pair_potential_lj_create(lj)
Cleans the LJ potential type.
Definition pair_potential_types.F:1486
pair_potential_types::ace_type
integer, parameter, public ace_type
Definition pair_potential_types.F:36
pair_potential_types::do_potential_single_allocation
integer, dimension(2), parameter, public do_potential_single_allocation
Definition pair_potential_types.F:92
pair_potential_types::compare_pot
subroutine, public compare_pot(pot1, pot2, compare)
compare two different potentials
Definition pair_potential_types.F:442
pair_potential_types::gw_type
integer, parameter, public gw_type
Definition pair_potential_types.F:36
pair_potential_types::not_initialized
real(kind=dp), parameter, public not_initialized
Definition pair_potential_types.F:91
pair_potential_types::pair_potential_pp_create
subroutine, public pair_potential_pp_create(potparm, nkinds)
Data-structure that constains potential parameters.
Definition pair_potential_types.F:964
pair_potential_types::list_sh_type
integer, dimension(3), parameter, public list_sh_type
Definition pair_potential_types.F:88
pair_potential_types::no_potential_single_allocation
integer, dimension(2), parameter, public no_potential_single_allocation
Definition pair_potential_types.F:93
pair_potential_types::b4_type
integer, parameter, public b4_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::potential_single_allocation
integer, dimension(2), public potential_single_allocation
Definition pair_potential_types.F:94
pair_potential_types::ea_type
integer, parameter, public ea_type
Definition pair_potential_types.F:36
pair_potential_types::tersoff_type
integer, parameter, public tersoff_type
Definition pair_potential_types.F:36
splines_types
routines for handling splines_types
Definition splines_types.F:14
splines_types::spline_data_p_copy
subroutine, public spline_data_p_copy(spl_p_source, spl_p_dest)
Copy Data-structure of spline_data_p_type.
Definition splines_types.F:229
splines_types::spline_factor_release
subroutine, public spline_factor_release(spline_factor)
releases spline_factor
Definition splines_types.F:301
splines_types::spline_data_p_release
subroutine, public spline_data_p_release(spl_p)
releases spline_data_p
Definition splines_types.F:129
splines_types::spline_factor_copy
subroutine, public spline_factor_copy(spline_factor_source, spline_factor_dest)
releases spline_factor
Definition splines_types.F:344
ace_wrapper::ace_model_type
Definition ace_wrapper.F:26
pair_potential_types::ace_pot_type
Definition pair_potential_types.F:183
pair_potential_types::allegro_pot_type
Definition pair_potential_types.F:215
pair_potential_types::deepmd_pot_type
Definition pair_potential_types.F:190
pair_potential_types::eam_pot_type
Definition pair_potential_types.F:174
pair_potential_types::ft_pot_type
Definition pair_potential_types.F:143
pair_potential_types::gal21_pot_type
Definition pair_potential_types.F:320
pair_potential_types::gal_pot_type
Definition pair_potential_types.F:297
pair_potential_types::ipbv_pot_type
Definition pair_potential_types.F:128
pair_potential_types::nequip_pot_type
Definition pair_potential_types.F:203
pair_potential_types::pair_potential_p_type
Definition pair_potential_types.F:423
pair_potential_types::pair_potential_pp_type
Definition pair_potential_types.F:428
pair_potential_types::pair_potential_single_type
Definition pair_potential_types.F:395
pair_potential_types::quip_pot_type
Definition pair_potential_types.F:196
pair_potential_types::siepmann_pot_type
Definition pair_potential_types.F:284
pair_potential_types::tab_pot_type
Definition pair_potential_types.F:361
pair_potential_types::tersoff_pot_type
Definition pair_potential_types.F:265
splines_types::spline_data_p_type
Definition splines_types.F:55
splines_types::spline_factor_type
Definition splines_types.F:71