Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \par History
10 : !> Teodoro Laino [Teo] 11.2005 : Reorganizing the structures to optimize
11 : !> memory management
12 : !> \author CJM
13 : ! **************************************************************************************************
14 : MODULE 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 : nequip_type = 16, &
53 : allegro_type = 17, &
54 : gal21_type = 18, &
55 : tab_type = 19, &
56 : deepmd_type = 20, &
57 : ace_type = 21
58 :
59 : INTEGER, PUBLIC, PARAMETER, DIMENSION(21) :: list_pot = [nn_type, &
60 : lj_type, &
61 : lj_charmm_type, &
62 : ft_type, &
63 : wl_type, &
64 : gw_type, &
65 : ip_type, &
66 : ea_type, &
67 : b4_type, &
68 : bm_type, &
69 : gp_type, &
70 : tersoff_type, &
71 : ftd_type, &
72 : siepmann_type, &
73 : gal_type, &
74 : nequip_type, &
75 : allegro_type, &
76 : gal21_type, &
77 : tab_type, &
78 : deepmd_type, &
79 : ace_type]
80 :
81 : ! Shell model
82 : INTEGER, PUBLIC, PARAMETER :: nosh_nosh = 0, &
83 : nosh_sh = 1, &
84 : sh_sh = 2
85 :
86 : INTEGER, PUBLIC, PARAMETER, DIMENSION(3) :: list_sh_type = [nosh_nosh, nosh_sh, sh_sh]
87 :
88 : ! Single Spline generation info
89 : REAL(KIND=dp), PARAMETER, PUBLIC :: not_initialized = -HUGE(0.0_dp)
90 : INTEGER, PARAMETER, DIMENSION(2), PUBLIC :: do_potential_single_allocation = [lj_type, lj_charmm_type]
91 : INTEGER, PARAMETER, DIMENSION(2), PUBLIC :: no_potential_single_allocation = [-HUGE(0), -HUGE(0)]
92 : INTEGER, DIMENSION(2), PUBLIC :: potential_single_allocation
93 :
94 : PUBLIC :: pair_potential_reallocate
95 :
96 : PUBLIC :: pair_potential_single_copy, &
97 : pair_potential_single_add, &
98 : pair_potential_single_clean, &
99 : pair_potential_single_type
100 :
101 : PUBLIC :: pair_potential_pp_create, &
102 : pair_potential_pp_release, &
103 : pair_potential_pp_type
104 :
105 : PUBLIC :: pair_potential_p_type, &
106 : pair_potential_p_release
107 :
108 : PUBLIC :: ft_pot_type, &
109 : ipbv_pot_type, &
110 : eam_pot_type, &
111 : nequip_pot_type, &
112 : deepmd_pot_type, &
113 : ace_pot_type, &
114 : tersoff_pot_type, &
115 : siepmann_pot_type, &
116 : gal_pot_type, &
117 : gal21_pot_type, &
118 : tab_pot_type
119 :
120 : PUBLIC :: pair_potential_lj_create
121 : PUBLIC :: compare_pot
122 :
123 : ! **************************************************************************************************
124 : TYPE ipbv_pot_type
125 : REAL(KIND=dp), DIMENSION(2:15) :: a = 0.0_dp
126 : REAL(KIND=dp) :: rcore = 0.0_dp
127 : REAL(KIND=dp) :: m = 0.0_dp
128 : REAL(KIND=dp) :: b = 0.0_dp
129 : END TYPE ipbv_pot_type
130 :
131 : ! **************************************************************************************************
132 : TYPE lj_pot_type
133 : REAL(KIND=dp) :: epsilon = 0.0_dp
134 : REAL(KIND=dp) :: sigma6 = 0.0_dp
135 : REAL(KIND=dp) :: sigma12 = 0.0_dp
136 : END TYPE Lj_pot_type
137 :
138 : ! **************************************************************************************************
139 : TYPE ft_pot_type
140 : REAL(KIND=dp) :: A = 0.0_dp
141 : REAL(KIND=dp) :: B = 0.0_dp
142 : REAL(KIND=dp) :: C = 0.0_dp
143 : REAL(KIND=dp) :: D = 0.0_dp
144 : END TYPE ft_pot_type
145 :
146 : ! **************************************************************************************************
147 : TYPE ftd_pot_type
148 : REAL(KIND=dp) :: A = 0.0_dp
149 : REAL(KIND=dp) :: B = 0.0_dp
150 : REAL(KIND=dp) :: C = 0.0_dp
151 : REAL(KIND=dp) :: D = 0.0_dp
152 : REAL(KIND=dp), DIMENSION(2) :: BD = 0.0_dp
153 : END TYPE ftd_pot_type
154 :
155 : ! **************************************************************************************************
156 : TYPE williams_pot_type
157 : REAL(KIND=dp) :: a = 0.0_dp
158 : REAL(KIND=dp) :: b = 0.0_dp
159 : REAL(KIND=dp) :: c = 0.0_dp
160 : END TYPE williams_pot_type
161 :
162 : ! **************************************************************************************************
163 : TYPE goodwin_pot_type
164 : REAL(KIND=dp) :: vr0 = 0.0_dp
165 : REAL(KIND=dp) :: m = 0.0_dp, mc = 0.0_dp
166 : REAL(KIND=dp) :: d = 0.0_dp, dc = 0.0_dp
167 : END TYPE goodwin_pot_type
168 :
169 : ! **************************************************************************************************
170 : TYPE eam_pot_type
171 : CHARACTER(LEN=default_path_length) :: eam_file_name = ""
172 : INTEGER :: npoints = 0
173 : REAL(KIND=dp) :: drar = 0.0_dp, drhoar = 0.0_dp, acutal = 0.0_dp
174 : REAL(KIND=dp), POINTER, DIMENSION(:) :: rho => NULL(), phi => NULL(), frho => NULL(), rhoval => NULL(), rval => NULL()
175 : REAL(KIND=dp), POINTER, DIMENSION(:) :: rhop => NULL(), phip => NULL(), frhop => NULL()
176 : END TYPE eam_pot_type
177 :
178 : ! **************************************************************************************************
179 : TYPE ace_pot_type
180 : CHARACTER(LEN=default_path_length) :: ace_file_name = 'NULL'
181 : INTEGER :: atom_ace_type = 0
182 : TYPE(ace_model_type) :: model = ace_model_type()
183 : END TYPE ace_pot_type
184 :
185 : ! **************************************************************************************************
186 : TYPE deepmd_pot_type
187 : CHARACTER(LEN=default_path_length) :: deepmd_file_name = 'NULL'
188 : INTEGER :: atom_deepmd_type = 0
189 : END TYPE deepmd_pot_type
190 :
191 : ! **************************************************************************************************
192 : TYPE nequip_pot_type
193 : CHARACTER(LEN=default_path_length) :: pot_file_name = 'NULL', &
194 : unit_length = 'NULL', unit_forces = 'NULL', &
195 : unit_energy = 'NULL'
196 : CHARACTER(LEN=100), DIMENSION(:), ALLOCATABLE :: type_names_torch
197 : REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: cutoff_matrix
198 : INTEGER :: num_types = 0
199 : REAL(KIND=dp) :: rcutsq = 0.0_dp, unit_length_val = 1.0_dp, &
200 : unit_forces_val = 1.0_dp, unit_energy_val = 1.0_dp
201 : LOGICAL :: mixed_precision = .FALSE.
202 : END TYPE nequip_pot_type
203 :
204 : ! **************************************************************************************************
205 : TYPE buck4ran_pot_type
206 : REAL(KIND=dp) :: a = 0.0_dp
207 : REAL(KIND=dp) :: b = 0.0_dp
208 : REAL(KIND=dp) :: c = 0.0_dp
209 : REAL(KIND=dp) :: r1 = 0.0_dp
210 : REAL(KIND=dp) :: r2 = 0.0_dp
211 : REAL(KIND=dp) :: r3 = 0.0_dp
212 : INTEGER :: npoly1 = 0, npoly2 = 0
213 : REAL(KIND=dp), DIMENSION(0:10) :: poly1 = 0.0_dp
214 : REAL(KIND=dp), DIMENSION(0:10) :: poly2 = 0.0_dp
215 : END TYPE buck4ran_pot_type
216 :
217 : ! **************************************************************************************************
218 : TYPE buckmorse_pot_type
219 : REAL(KIND=dp) :: f0 = 0.0_dp
220 : REAL(KIND=dp) :: a1 = 0.0_dp
221 : REAL(KIND=dp) :: a2 = 0.0_dp
222 : REAL(KIND=dp) :: b1 = 0.0_dp
223 : REAL(KIND=dp) :: b2 = 0.0_dp
224 : REAL(KIND=dp) :: c = 0.0_dp
225 : REAL(KIND=dp) :: d = 0.0_dp
226 : REAL(KIND=dp) :: r0 = 0.0_dp
227 : REAL(KIND=dp) :: beta = 0.0_dp
228 : END TYPE buckmorse_pot_type
229 :
230 : ! **************************************************************************************************
231 : TYPE gp_pot_type
232 : INTEGER :: myid = 0
233 : CHARACTER(LEN=default_path_length) :: potential = ""
234 : CHARACTER(LEN=default_string_length), &
235 : POINTER, DIMENSION(:) :: parameters => NULL(), units => NULL()
236 : CHARACTER(LEN=default_string_length) :: variables = ""
237 : REAL(KIND=dp), DIMENSION(:), POINTER :: values => NULL()
238 : END TYPE gp_pot_type
239 :
240 : ! **************************************************************************************************
241 : TYPE tersoff_pot_type
242 : ! Get this stuff from the PRB V38, N14 9902 (1988) by Tersoff
243 : REAL(KIND=dp) :: A = 0.0_dp
244 : REAL(KIND=dp) :: B = 0.0_dp
245 : REAL(KIND=dp) :: lambda1 = 0.0_dp
246 : REAL(KIND=dp) :: lambda2 = 0.0_dp
247 : REAL(KIND=dp) :: alpha = 0.0_dp
248 : REAL(KIND=dp) :: beta = 0.0_dp
249 : REAL(KIND=dp) :: n = 0.0_dp
250 : REAL(KIND=dp) :: c = 0.0_dp
251 : REAL(KIND=dp) :: d = 0.0_dp
252 : REAL(KIND=dp) :: h = 0.0_dp
253 : REAL(KIND=dp) :: lambda3 = 0.0_dp
254 : REAL(KIND=dp) :: bigR = 0.0_dp ! Used to be R = Rij + D
255 : REAL(KIND=dp) :: bigD = 0.0_dp ! Used to be D = Rij - D
256 : REAL(KIND=dp) :: rcutsq = 0.0_dp ! Always set to (bigR+bigD)^2
257 : END TYPE tersoff_pot_type
258 :
259 : ! **************************************************************************************************
260 : TYPE siepmann_pot_type
261 : REAL(KIND=dp) :: B = 0.0_dp
262 : REAL(KIND=dp) :: D = 0.0_dp
263 : REAL(KIND=dp) :: E = 0.0_dp
264 : REAL(KIND=dp) :: F = 0.0_dp
265 : REAL(KIND=dp) :: beta = 0.0_dp
266 : REAL(KIND=dp) :: rcutsq = 0.0_dp
267 : LOGICAL :: allow_oh_formation = .FALSE.
268 : LOGICAL :: allow_h3o_formation = .FALSE.
269 : LOGICAL :: allow_o_formation = .FALSE.
270 : END TYPE siepmann_pot_type
271 :
272 : ! **************************************************************************************************
273 : TYPE gal_pot_type
274 : CHARACTER(LEN=2) :: met1 = ""
275 : CHARACTER(LEN=2) :: met2 = ""
276 : REAL(KIND=dp) :: epsilon = 0.0_dp
277 : REAL(KIND=dp) :: bxy = 0.0_dp
278 : REAL(KIND=dp) :: bz = 0.0_dp
279 : REAL(KIND=dp) :: r1 = 0.0_dp
280 : REAL(KIND=dp) :: r2 = 0.0_dp
281 : REAL(KIND=dp) :: a1 = 0.0_dp
282 : REAL(KIND=dp) :: a2 = 0.0_dp
283 : REAL(KIND=dp) :: a3 = 0.0_dp
284 : REAL(KIND=dp) :: a4 = 0.0_dp
285 : REAL(KIND=dp) :: a = 0.0_dp
286 : REAL(KIND=dp) :: b = 0.0_dp
287 : REAL(KIND=dp) :: c = 0.0_dp
288 : REAL(KIND=dp), POINTER, DIMENSION(:) :: gcn => NULL()
289 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: n_vectors
290 : REAL(KIND=dp) :: rcutsq = 0.0_dp
291 : LOGICAL :: express = .FALSE.
292 : END TYPE gal_pot_type
293 :
294 : ! **************************************************************************************************
295 :
296 : TYPE gal21_pot_type
297 : CHARACTER(LEN=2) :: met1 = ""
298 : CHARACTER(LEN=2) :: met2 = ""
299 : REAL(KIND=dp) :: epsilon1 = 0.0_dp
300 : REAL(KIND=dp) :: epsilon2 = 0.0_dp
301 : REAL(KIND=dp) :: epsilon3 = 0.0_dp
302 : REAL(KIND=dp) :: bxy1 = 0.0_dp
303 : REAL(KIND=dp) :: bxy2 = 0.0_dp
304 : REAL(KIND=dp) :: bz1 = 0.0_dp
305 : REAL(KIND=dp) :: bz2 = 0.0_dp
306 : REAL(KIND=dp) :: r1 = 0.0_dp
307 : REAL(KIND=dp) :: r2 = 0.0_dp
308 : REAL(KIND=dp) :: a11 = 0.0_dp
309 : REAL(KIND=dp) :: a12 = 0.0_dp
310 : REAL(KIND=dp) :: a13 = 0.0_dp
311 : REAL(KIND=dp) :: a21 = 0.0_dp
312 : REAL(KIND=dp) :: a22 = 0.0_dp
313 : REAL(KIND=dp) :: a23 = 0.0_dp
314 : REAL(KIND=dp) :: a31 = 0.0_dp
315 : REAL(KIND=dp) :: a32 = 0.0_dp
316 : REAL(KIND=dp) :: a33 = 0.0_dp
317 : REAL(KIND=dp) :: a41 = 0.0_dp
318 : REAL(KIND=dp) :: a42 = 0.0_dp
319 : REAL(KIND=dp) :: a43 = 0.0_dp
320 : REAL(KIND=dp) :: AO1 = 0.0_dp
321 : REAL(KIND=dp) :: AO2 = 0.0_dp
322 : REAL(KIND=dp) :: BO1 = 0.0_dp
323 : REAL(KIND=dp) :: BO2 = 0.0_dp
324 : REAL(KIND=dp) :: c = 0.0_dp
325 : REAL(KIND=dp) :: AH1 = 0.0_dp
326 : REAL(KIND=dp) :: AH2 = 0.0_dp
327 : REAL(KIND=dp) :: BH1 = 0.0_dp
328 : REAL(KIND=dp) :: BH2 = 0.0_dp
329 : REAL(KIND=dp), POINTER, DIMENSION(:) :: gcn => NULL()
330 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: n_vectors
331 : REAL(KIND=dp) :: rcutsq = 0.0_dp
332 : LOGICAL :: express = .FALSE.
333 : END TYPE gal21_pot_type
334 :
335 : ! **************************************************************************************************
336 :
337 : TYPE tab_pot_type
338 : CHARACTER(LEN=default_path_length) :: tabpot_file_name = ""
339 : INTEGER :: npoints = 0, index = 0
340 : REAL(KIND=dp) :: dr = 0.0_dp, rcut = 0.0_dp
341 : REAL(KIND=dp), POINTER, DIMENSION(:) :: r => NULL(), e => NULL(), f => NULL()
342 : END TYPE tab_pot_type
343 :
344 : ! **************************************************************************************************
345 :
346 : TYPE pot_set_type
347 : REAL(KIND=dp) :: rmin = 0.0_dp, rmax = 0.0_dp
348 : TYPE(ipbv_pot_type), POINTER :: ipbv => NULL()
349 : TYPE(gp_pot_type), POINTER :: gp => NULL()
350 : TYPE(lj_pot_type), POINTER :: lj => NULL()
351 : TYPE(ft_pot_type), POINTER :: ft => NULL()
352 : TYPE(williams_pot_type), POINTER :: willis => NULL()
353 : TYPE(goodwin_pot_type), POINTER :: goodwin => NULL()
354 : TYPE(eam_pot_type), POINTER :: eam => NULL()
355 : TYPE(nequip_pot_type), POINTER :: nequip => NULL()
356 : TYPE(ace_pot_type), POINTER :: ace => NULL()
357 : TYPE(deepmd_pot_type), POINTER :: deepmd => NULL()
358 : TYPE(buck4ran_pot_type), POINTER :: buck4r => NULL()
359 : TYPE(buckmorse_pot_type), POINTER :: buckmo => NULL()
360 : TYPE(tersoff_pot_type), POINTER :: tersoff => NULL()
361 : TYPE(siepmann_pot_type), POINTER :: siepmann => NULL()
362 : TYPE(gal_pot_type), POINTER :: gal => NULL()
363 : TYPE(gal21_pot_type), POINTER :: gal21 => NULL()
364 : TYPE(ftd_pot_type), POINTER :: ftd => NULL()
365 : TYPE(tab_pot_type), POINTER :: tab => NULL()
366 : END TYPE pot_set_type
367 :
368 : ! **************************************************************************************************
369 : TYPE pair_potential_single_type
370 : REAL(KIND=dp) :: rcutsq = 0.0_dp
371 : REAL(KIND=dp) :: e_fac = 0.0_dp
372 : REAL(KIND=dp) :: e_fcc = 0.0_dp
373 : REAL(KIND=dp) :: e_fcs = 0.0_dp
374 : REAL(KIND=dp) :: e_fsc = 0.0_dp
375 : REAL(KIND=dp) :: z1 = 0.0_dp
376 : REAL(KIND=dp) :: z2 = 0.0_dp
377 : REAL(KIND=dp), DIMENSION(0:5) :: zbl_poly = 0.0_dp
378 : REAL(KIND=dp), DIMENSION(2) :: zbl_rcut = 0.0_dp
379 : LOGICAL :: undef = .FALSE., & ! non-bonding interaction not defined
380 : no_mb = .FALSE., & ! no many-body potential
381 : no_pp = .FALSE. ! no pair (=two-body) potential
382 : INTEGER :: shell_type = 0
383 : CHARACTER(LEN=default_string_length) :: at1 = ""
384 : CHARACTER(LEN=default_string_length) :: at2 = ""
385 : INTEGER, POINTER, DIMENSION(:) :: TYPE => NULL()
386 : TYPE(pot_set_type), POINTER, DIMENSION(:) :: set => NULL()
387 : TYPE(spline_data_p_type), POINTER, DIMENSION(:) :: pair_spline_data => NULL()
388 : TYPE(spline_factor_type), POINTER :: spl_f => NULL()
389 : END TYPE pair_potential_single_type
390 :
391 : ! **************************************************************************************************
392 : TYPE pair_potential_type
393 : TYPE(pair_potential_single_type), POINTER :: pot => NULL()
394 : END TYPE pair_potential_type
395 :
396 : ! **************************************************************************************************
397 : TYPE pair_potential_p_type
398 : TYPE(pair_potential_type), DIMENSION(:), POINTER :: pot => NULL()
399 : END TYPE pair_potential_p_type
400 :
401 : ! **************************************************************************************************
402 : TYPE pair_potential_pp_type
403 : TYPE(pair_potential_type), DIMENSION(:, :), POINTER :: pot => NULL()
404 : END TYPE pair_potential_pp_type
405 :
406 : CONTAINS
407 :
408 : ! **************************************************************************************************
409 : !> \brief compare two different potentials
410 : !> \param pot1 ...
411 : !> \param pot2 ...
412 : !> \param compare ...
413 : !> \author Teodoro Laino [teo] 05.2006
414 : ! **************************************************************************************************
415 68 : SUBROUTINE compare_pot(pot1, pot2, compare)
416 : TYPE(pair_potential_single_type), POINTER :: pot1, pot2
417 : LOGICAL, INTENT(OUT) :: compare
418 :
419 : INTEGER :: i
420 : LOGICAL :: mycompare
421 :
422 68 : compare = .FALSE.
423 : ! Preliminary checks
424 :
425 68 : CPASSERT(ASSOCIATED(pot1%type))
426 68 : CPASSERT(ASSOCIATED(pot2%type))
427 68 : IF (SIZE(pot1%type) /= SIZE(pot2%type)) RETURN
428 136 : IF (ANY(pot1%type /= pot2%type)) RETURN
429 :
430 : ! Checking the real values of parameters
431 68 : CPASSERT(ASSOCIATED(pot1%set))
432 68 : CPASSERT(ASSOCIATED(pot2%set))
433 136 : DO i = 1, SIZE(pot1%type)
434 68 : mycompare = .FALSE.
435 68 : SELECT CASE (pot1%type(i))
436 : CASE (lj_type, lj_charmm_type)
437 : IF ((pot1%set(i)%lj%epsilon == pot2%set(i)%lj%epsilon) .AND. &
438 0 : (pot1%set(i)%lj%sigma6 == pot2%set(i)%lj%sigma6) .AND. &
439 0 : (pot1%set(i)%lj%sigma12 == pot2%set(i)%lj%sigma12)) mycompare = .TRUE.
440 : CASE (wl_type)
441 : IF ((pot1%set(i)%willis%a == pot2%set(i)%willis%a) .AND. &
442 0 : (pot1%set(i)%willis%b == pot2%set(i)%willis%b) .AND. &
443 0 : (pot1%set(i)%willis%c == pot2%set(i)%willis%c)) mycompare = .TRUE.
444 : CASE (gw_type)
445 : IF ((pot1%set(i)%goodwin%vr0 == pot2%set(i)%goodwin%vr0) .AND. &
446 : (pot1%set(i)%goodwin%m == pot2%set(i)%goodwin%m) .AND. &
447 : (pot1%set(i)%goodwin%mc == pot2%set(i)%goodwin%mc) .AND. &
448 0 : (pot1%set(i)%goodwin%d == pot2%set(i)%goodwin%d) .AND. &
449 0 : (pot1%set(i)%goodwin%dc == pot2%set(i)%goodwin%dc)) mycompare = .TRUE.
450 : CASE (ea_type)
451 : ! Compare only if EAM have the same number of points
452 20 : IF (pot1%set(i)%eam%npoints == pot2%set(i)%eam%npoints) THEN
453 : IF ((pot1%set(i)%eam%drar == pot2%set(i)%eam%drar) .AND. &
454 : (pot1%set(i)%eam%drhoar == pot2%set(i)%eam%drhoar) .AND. &
455 : (pot1%set(i)%eam%acutal == pot2%set(i)%eam%acutal) .AND. &
456 : (SUM(ABS(pot1%set(i)%eam%rho - pot2%set(i)%eam%rho)) == 0.0_dp) .AND. &
457 : (SUM(ABS(pot1%set(i)%eam%phi - pot2%set(i)%eam%phi)) == 0.0_dp) .AND. &
458 : (SUM(ABS(pot1%set(i)%eam%frho - pot2%set(i)%eam%frho)) == 0.0_dp) .AND. &
459 : (SUM(ABS(pot1%set(i)%eam%rhoval - pot2%set(i)%eam%rhoval)) == 0.0_dp) .AND. &
460 : (SUM(ABS(pot1%set(i)%eam%rval - pot2%set(i)%eam%rval)) == 0.0_dp) .AND. &
461 : (SUM(ABS(pot1%set(i)%eam%rhop - pot2%set(i)%eam%rhop)) == 0.0_dp) .AND. &
462 512020 : (SUM(ABS(pot1%set(i)%eam%phip - pot2%set(i)%eam%phip)) == 0.0_dp) .AND. &
463 16 : (SUM(ABS(pot1%set(i)%eam%frhop - pot2%set(i)%eam%frhop)) == 0.0_dp)) mycompare = .TRUE.
464 : END IF
465 : CASE (ace_type)
466 0 : IF ((pot1%set(i)%ace%ace_file_name == pot2%set(i)%ace%ace_file_name) .AND. &
467 0 : (pot1%set(i)%ace%atom_ace_type == pot2%set(i)%ace%atom_ace_type)) mycompare = .TRUE.
468 : CASE (deepmd_type)
469 0 : IF ((pot1%set(i)%deepmd%deepmd_file_name == pot2%set(i)%deepmd%deepmd_file_name) .AND. &
470 0 : (pot1%set(i)%deepmd%atom_deepmd_type == pot2%set(i)%deepmd%atom_deepmd_type)) mycompare = .TRUE.
471 : CASE (nequip_type, allegro_type)
472 : IF ((pot1%set(i)%nequip%pot_file_name == pot2%set(i)%nequip%pot_file_name) .AND. &
473 : (pot1%set(i)%nequip%unit_length == pot2%set(i)%nequip%unit_length) .AND. &
474 0 : (pot1%set(i)%nequip%unit_forces == pot2%set(i)%nequip%unit_forces) .AND. &
475 0 : (pot1%set(i)%nequip%unit_energy == pot2%set(i)%nequip%unit_energy)) mycompare = .TRUE.
476 : CASE (ft_type)
477 : IF ((pot1%set(i)%ft%A == pot2%set(i)%ft%A) .AND. &
478 : (pot1%set(i)%ft%B == pot2%set(i)%ft%B) .AND. &
479 0 : (pot1%set(i)%ft%C == pot2%set(i)%ft%C) .AND. &
480 0 : (pot1%set(i)%ft%D == pot2%set(i)%ft%D)) mycompare = .TRUE.
481 : CASE (ftd_type)
482 : IF ((pot1%set(i)%ftd%A == pot2%set(i)%ftd%A) .AND. &
483 : (pot1%set(i)%ftd%B == pot2%set(i)%ftd%B) .AND. &
484 : (pot1%set(i)%ftd%C == pot2%set(i)%ftd%C) .AND. &
485 0 : (pot1%set(i)%ftd%D == pot2%set(i)%ftd%D) .AND. &
486 0 : (ALL(pot1%set(i)%ftd%BD(:) == pot2%set(i)%ftd%BD(:)))) mycompare = .TRUE.
487 : CASE (ip_type)
488 : IF ((SUM(ABS(pot1%set(i)%ipbv%a - pot2%set(i)%ipbv%a)) == 0.0_dp) .AND. &
489 : (pot1%set(i)%ipbv%rcore == pot2%set(i)%ipbv%rcore) .AND. &
490 720 : (pot1%set(i)%ipbv%m == pot2%set(i)%ipbv%m) .AND. &
491 16 : (pot1%set(i)%ipbv%b == pot2%set(i)%ipbv%b)) mycompare = .TRUE.
492 : CASE (tersoff_type)
493 : IF ((pot1%set(i)%tersoff%A == pot2%set(i)%tersoff%A) .AND. &
494 : (pot1%set(i)%tersoff%B == pot2%set(i)%tersoff%B) .AND. &
495 : (pot1%set(i)%tersoff%lambda1 == pot2%set(i)%tersoff%lambda1) .AND. &
496 : (pot1%set(i)%tersoff%lambda2 == pot2%set(i)%tersoff%lambda2) .AND. &
497 : (pot1%set(i)%tersoff%alpha == pot2%set(i)%tersoff%alpha) .AND. &
498 : (pot1%set(i)%tersoff%beta == pot2%set(i)%tersoff%beta) .AND. &
499 : (pot1%set(i)%tersoff%n == pot2%set(i)%tersoff%n) .AND. &
500 : (pot1%set(i)%tersoff%c == pot2%set(i)%tersoff%c) .AND. &
501 : (pot1%set(i)%tersoff%d == pot2%set(i)%tersoff%d) .AND. &
502 : (pot1%set(i)%tersoff%h == pot2%set(i)%tersoff%h) .AND. &
503 : (pot1%set(i)%tersoff%lambda3 == pot2%set(i)%tersoff%lambda3) .AND. &
504 : (pot1%set(i)%tersoff%rcutsq == pot2%set(i)%tersoff%rcutsq) .AND. &
505 0 : (pot1%set(i)%tersoff%bigR == pot2%set(i)%tersoff%bigR) .AND. &
506 0 : (pot1%set(i)%tersoff%bigD == pot2%set(i)%tersoff%bigD)) mycompare = .TRUE.
507 : CASE (siepmann_type)
508 : IF ((pot1%set(i)%siepmann%B == pot2%set(i)%siepmann%B) .AND. &
509 : (pot1%set(i)%siepmann%D == pot2%set(i)%siepmann%D) .AND. &
510 : (pot1%set(i)%siepmann%E == pot2%set(i)%siepmann%E) .AND. &
511 : (pot1%set(i)%siepmann%F == pot2%set(i)%siepmann%F) .AND. &
512 : (pot1%set(i)%siepmann%beta == pot2%set(i)%siepmann%beta) .AND. &
513 : (pot1%set(i)%siepmann%rcutsq == pot2%set(i)%siepmann%rcutsq) .AND. &
514 : (pot1%set(i)%siepmann%allow_oh_formation .EQV. &
515 : pot2%set(i)%siepmann%allow_oh_formation) .AND. &
516 : (pot1%set(i)%siepmann%allow_o_formation .EQV. &
517 0 : pot2%set(i)%siepmann%allow_o_formation) .AND. &
518 : (pot1%set(i)%siepmann%allow_h3o_formation .EQV. &
519 0 : pot2%set(i)%siepmann%allow_h3o_formation)) mycompare = .TRUE.
520 : CASE (gal_type)
521 : IF ((pot1%set(i)%gal%epsilon == pot2%set(i)%gal%epsilon) .AND. &
522 : (pot1%set(i)%gal%bxy == pot2%set(i)%gal%bxy) .AND. &
523 : (pot1%set(i)%gal%bz == pot2%set(i)%gal%bz) .AND. &
524 : (pot1%set(i)%gal%r1 == pot2%set(i)%gal%r1) .AND. &
525 : (pot1%set(i)%gal%r2 == pot2%set(i)%gal%r2) .AND. &
526 : (pot1%set(i)%gal%a1 == pot2%set(i)%gal%a1) .AND. &
527 : (pot1%set(i)%gal%a2 == pot2%set(i)%gal%a2) .AND. &
528 : (pot1%set(i)%gal%a3 == pot2%set(i)%gal%a3) .AND. &
529 : (pot1%set(i)%gal%a4 == pot2%set(i)%gal%a4) .AND. &
530 : (pot1%set(i)%gal%a == pot2%set(i)%gal%a) .AND. &
531 : (pot1%set(i)%gal%b == pot2%set(i)%gal%b) .AND. &
532 : (pot1%set(i)%gal%c == pot2%set(i)%gal%c) .AND. &
533 : (pot1%set(i)%gal%express .EQV. &
534 0 : pot2%set(i)%gal%express) .AND. &
535 0 : (pot1%set(i)%gal%rcutsq == pot2%set(i)%gal%rcutsq)) mycompare = .TRUE.
536 : CASE (gal21_type)
537 : IF ((pot1%set(i)%gal21%epsilon1 == pot2%set(i)%gal21%epsilon1) .AND. &
538 : (pot1%set(i)%gal21%epsilon2 == pot2%set(i)%gal21%epsilon2) .AND. &
539 : (pot1%set(i)%gal21%epsilon3 == pot2%set(i)%gal21%epsilon3) .AND. &
540 : (pot1%set(i)%gal21%bxy1 == pot2%set(i)%gal21%bxy1) .AND. &
541 : (pot1%set(i)%gal21%bxy2 == pot2%set(i)%gal21%bxy1) .AND. &
542 : (pot1%set(i)%gal21%bz1 == pot2%set(i)%gal21%bz1) .AND. &
543 : (pot1%set(i)%gal21%bz2 == pot2%set(i)%gal21%bz2) .AND. &
544 : (pot1%set(i)%gal21%r1 == pot2%set(i)%gal21%r1) .AND. &
545 : (pot1%set(i)%gal21%r2 == pot2%set(i)%gal21%r2) .AND. &
546 : (pot1%set(i)%gal21%a11 == pot2%set(i)%gal21%a11) .AND. &
547 : (pot1%set(i)%gal21%a12 == pot2%set(i)%gal21%a12) .AND. &
548 : (pot1%set(i)%gal21%a13 == pot2%set(i)%gal21%a13) .AND. &
549 : (pot1%set(i)%gal21%a21 == pot2%set(i)%gal21%a21) .AND. &
550 : (pot1%set(i)%gal21%a22 == pot2%set(i)%gal21%a22) .AND. &
551 : (pot1%set(i)%gal21%a23 == pot2%set(i)%gal21%a23) .AND. &
552 : (pot1%set(i)%gal21%a31 == pot2%set(i)%gal21%a31) .AND. &
553 : (pot1%set(i)%gal21%a32 == pot2%set(i)%gal21%a32) .AND. &
554 : (pot1%set(i)%gal21%a33 == pot2%set(i)%gal21%a33) .AND. &
555 : (pot1%set(i)%gal21%a41 == pot2%set(i)%gal21%a41) .AND. &
556 : (pot1%set(i)%gal21%a42 == pot2%set(i)%gal21%a42) .AND. &
557 : (pot1%set(i)%gal21%a43 == pot2%set(i)%gal21%a43) .AND. &
558 : (pot1%set(i)%gal21%AO1 == pot2%set(i)%gal21%AO1) .AND. &
559 : (pot1%set(i)%gal21%AO2 == pot2%set(i)%gal21%AO2) .AND. &
560 : (pot1%set(i)%gal21%BO1 == pot2%set(i)%gal21%BO1) .AND. &
561 : (pot1%set(i)%gal21%BO2 == pot2%set(i)%gal21%BO2) .AND. &
562 : (pot1%set(i)%gal21%c == pot2%set(i)%gal21%c) .AND. &
563 : (pot1%set(i)%gal21%AH1 == pot2%set(i)%gal21%AH1) .AND. &
564 : (pot1%set(i)%gal21%AH2 == pot2%set(i)%gal21%AH2) .AND. &
565 : (pot1%set(i)%gal21%BH1 == pot2%set(i)%gal21%BH1) .AND. &
566 : (pot1%set(i)%gal21%BH2 == pot2%set(i)%gal21%BH2) .AND. &
567 : (pot1%set(i)%gal21%express .EQV. &
568 0 : pot2%set(i)%gal21%express) .AND. &
569 68 : (pot1%set(i)%gal21%rcutsq == pot2%set(i)%gal21%rcutsq)) mycompare = .TRUE.
570 :
571 : END SELECT
572 : mycompare = mycompare .AND. &
573 68 : (pot1%set(i)%rmin == pot2%set(i)%rmin) .AND. (pot1%set(i)%rmax == pot2%set(i)%rmax)
574 68 : IF ((mycompare) .AND. (i == 1)) compare = .TRUE.
575 172 : compare = compare .AND. mycompare
576 : END DO
577 :
578 : END SUBROUTINE compare_pot
579 :
580 : ! **************************************************************************************************
581 : !> \brief Creates the potential parameter type
582 : !> \param potparm ...
583 : !> \param nset ...
584 : !> \author Teodoro Laino [teo] 11.2005
585 : ! **************************************************************************************************
586 525582 : SUBROUTINE pair_potential_single_create(potparm, nset)
587 : TYPE(pair_potential_single_type), POINTER :: potparm
588 : INTEGER, INTENT(IN), OPTIONAL :: nset
589 :
590 : INTEGER :: i, lnset
591 :
592 525582 : CPASSERT(.NOT. ASSOCIATED(potparm))
593 5781402 : ALLOCATE (potparm)
594 525582 : lnset = 1
595 525582 : IF (PRESENT(nset)) lnset = nset
596 : ! Standard allocation to size 1
597 1576746 : ALLOCATE (potparm%type(lnset))
598 2102336 : ALLOCATE (potparm%set(lnset))
599 : NULLIFY (potparm%spl_f, &
600 525582 : potparm%pair_spline_data)
601 1051172 : DO i = 1, lnset
602 525590 : potparm%set(i)%rmin = not_initialized
603 525590 : potparm%set(i)%rmax = not_initialized
604 : NULLIFY (potparm%set(i)%ipbv, &
605 525590 : potparm%set(i)%lj, &
606 525590 : potparm%set(i)%gp, &
607 525590 : potparm%set(i)%ft, &
608 525590 : potparm%set(i)%willis, &
609 525590 : potparm%set(i)%goodwin, &
610 525590 : potparm%set(i)%eam, &
611 525590 : potparm%set(i)%nequip, &
612 525590 : potparm%set(i)%ace, &
613 525590 : potparm%set(i)%deepmd, &
614 525590 : potparm%set(i)%buck4r, &
615 525590 : potparm%set(i)%buckmo, &
616 525590 : potparm%set(i)%tersoff, &
617 525590 : potparm%set(i)%siepmann, &
618 525590 : potparm%set(i)%gal, &
619 525590 : potparm%set(i)%gal21, &
620 525590 : potparm%set(i)%ftd, &
621 1051172 : potparm%set(i)%tab)
622 : END DO
623 525582 : CALL pair_potential_single_clean(potparm)
624 525582 : END SUBROUTINE pair_potential_single_create
625 :
626 : ! **************************************************************************************************
627 : !> \brief Cleans the potential parameter type
628 : !> \param potparm ...
629 : !> \author unknown
630 : ! **************************************************************************************************
631 569741 : SUBROUTINE pair_potential_single_clean(potparm)
632 : TYPE(pair_potential_single_type), POINTER :: potparm
633 :
634 : INTEGER :: i
635 :
636 1139490 : potparm%type = nn_type
637 569741 : potparm%shell_type = nosh_nosh
638 569741 : potparm%undef = .TRUE.
639 569741 : potparm%no_pp = .FALSE.
640 569741 : potparm%no_mb = .FALSE.
641 569741 : potparm%at1 = 'NULL'
642 569741 : potparm%at2 = 'NULL'
643 569741 : potparm%rcutsq = 0.0_dp
644 569741 : IF (ASSOCIATED(potparm%pair_spline_data)) &
645 0 : CALL spline_data_p_release(potparm%pair_spline_data)
646 569741 : IF (ASSOCIATED(potparm%spl_f)) &
647 0 : CALL spline_factor_release(potparm%spl_f)
648 :
649 1139490 : DO i = 1, SIZE(potparm%type)
650 569749 : potparm%set(i)%rmin = not_initialized
651 569749 : potparm%set(i)%rmax = not_initialized
652 569749 : CALL pair_potential_lj_clean(potparm%set(i)%lj)
653 569749 : CALL pair_potential_williams_clean(potparm%set(i)%willis)
654 569749 : CALL pair_potential_goodwin_clean(potparm%set(i)%goodwin)
655 569749 : CALL pair_potential_eam_clean(potparm%set(i)%eam)
656 569749 : CALL pair_potential_nequip_clean(potparm%set(i)%nequip)
657 569749 : CALL pair_potential_ace_clean(potparm%set(i)%ace)
658 569749 : CALL pair_potential_deepmd_clean(potparm%set(i)%deepmd)
659 569749 : CALL pair_potential_buck4r_clean(potparm%set(i)%buck4r)
660 569749 : CALL pair_potential_buckmo_clean(potparm%set(i)%buckmo)
661 569749 : CALL pair_potential_bmhft_clean(potparm%set(i)%ft)
662 569749 : CALL pair_potential_bmhftd_clean(potparm%set(i)%ftd)
663 569749 : CALL pair_potential_ipbv_clean(potparm%set(i)%ipbv)
664 569749 : CALL pair_potential_gp_clean(potparm%set(i)%gp)
665 569749 : CALL pair_potential_tersoff_clean(potparm%set(i)%tersoff)
666 569749 : CALL pair_potential_siepmann_clean(potparm%set(i)%siepmann)
667 569749 : CALL pair_potential_gal_clean(potparm%set(i)%gal)
668 569749 : CALL pair_potential_gal21_clean(potparm%set(i)%gal21)
669 1139490 : CALL pair_potential_tab_clean(potparm%set(i)%tab)
670 : END DO
671 569741 : END SUBROUTINE pair_potential_single_clean
672 :
673 : ! **************************************************************************************************
674 : !> \brief Copy two potential parameter type
675 : !> \param potparm_source ...
676 : !> \param potparm_dest ...
677 : !> \author Teodoro Laino [teo] 11.2005
678 : ! **************************************************************************************************
679 12408 : SUBROUTINE pair_potential_single_copy(potparm_source, potparm_dest)
680 : TYPE(pair_potential_single_type), POINTER :: potparm_source, potparm_dest
681 :
682 : INTEGER :: i
683 :
684 12408 : CPASSERT(ASSOCIATED(potparm_source))
685 12408 : IF (.NOT. ASSOCIATED(potparm_dest)) THEN
686 8 : CALL pair_potential_single_create(potparm_dest, SIZE(potparm_source%type))
687 : ELSE
688 12400 : CALL pair_potential_single_clean(potparm_dest)
689 : END IF
690 49632 : potparm_dest%type = potparm_source%type
691 12408 : potparm_dest%shell_type = potparm_source%shell_type
692 12408 : potparm_dest%undef = potparm_source%undef
693 12408 : potparm_dest%no_mb = potparm_source%no_mb
694 12408 : potparm_dest%no_pp = potparm_source%no_pp
695 12408 : potparm_dest%at1 = potparm_source%at1
696 12408 : potparm_dest%at2 = potparm_source%at2
697 12408 : potparm_dest%rcutsq = potparm_source%rcutsq
698 12408 : IF (ASSOCIATED(potparm_source%pair_spline_data)) THEN
699 0 : CALL spline_data_p_copy(potparm_source%pair_spline_data, potparm_dest%pair_spline_data)
700 : END IF
701 :
702 12408 : IF (ASSOCIATED(potparm_source%spl_f)) THEN
703 0 : CALL spline_factor_copy(potparm_source%spl_f, potparm_dest%spl_f)
704 : END IF
705 :
706 24816 : DO i = 1, SIZE(potparm_source%type)
707 12408 : potparm_dest%set(i)%rmin = potparm_source%set(i)%rmin
708 12408 : potparm_dest%set(i)%rmax = potparm_source%set(i)%rmax
709 12408 : CALL pair_potential_lj_copy(potparm_source%set(i)%lj, potparm_dest%set(i)%lj)
710 12408 : CALL pair_potential_williams_copy(potparm_source%set(i)%willis, potparm_dest%set(i)%willis)
711 12408 : CALL pair_potential_goodwin_copy(potparm_source%set(i)%goodwin, potparm_dest%set(i)%goodwin)
712 12408 : CALL pair_potential_eam_copy(potparm_source%set(i)%eam, potparm_dest%set(i)%eam)
713 12408 : CALL pair_potential_nequip_copy(potparm_source%set(i)%nequip, potparm_dest%set(i)%nequip)
714 12408 : CALL pair_potential_ace_copy(potparm_source%set(i)%ace, potparm_dest%set(i)%ace)
715 12408 : CALL pair_potential_deepmd_copy(potparm_source%set(i)%deepmd, potparm_dest%set(i)%deepmd)
716 12408 : CALL pair_potential_bmhft_copy(potparm_source%set(i)%ft, potparm_dest%set(i)%ft)
717 12408 : CALL pair_potential_bmhftd_copy(potparm_source%set(i)%ftd, potparm_dest%set(i)%ftd)
718 12408 : CALL pair_potential_ipbv_copy(potparm_source%set(i)%ipbv, potparm_dest%set(i)%ipbv)
719 12408 : CALL pair_potential_buck4r_copy(potparm_source%set(i)%buck4r, potparm_dest%set(i)%buck4r)
720 12408 : CALL pair_potential_buckmo_copy(potparm_source%set(i)%buckmo, potparm_dest%set(i)%buckmo)
721 12408 : CALL pair_potential_gp_copy(potparm_source%set(i)%gp, potparm_dest%set(i)%gp)
722 12408 : CALL pair_potential_tersoff_copy(potparm_source%set(i)%tersoff, potparm_dest%set(i)%tersoff)
723 12408 : CALL pair_potential_siepmann_copy(potparm_source%set(i)%siepmann, potparm_dest%set(i)%siepmann)
724 12408 : CALL pair_potential_gal_copy(potparm_source%set(i)%gal, potparm_dest%set(i)%gal)
725 12408 : CALL pair_potential_gal21_copy(potparm_source%set(i)%gal21, potparm_dest%set(i)%gal21)
726 24816 : CALL pair_potential_tab_copy(potparm_source%set(i)%tab, potparm_dest%set(i)%tab)
727 : END DO
728 12408 : END SUBROUTINE pair_potential_single_copy
729 :
730 : ! **************************************************************************************************
731 : !> \brief Add potential parameter type to an existing potential parameter type
732 : !> Used in case of multiple_potential definition
733 : !> \param potparm_source ...
734 : !> \param potparm_dest ...
735 : !> \author Teodoro Laino [teo] 11.2005
736 : ! **************************************************************************************************
737 38 : SUBROUTINE pair_potential_single_add(potparm_source, potparm_dest)
738 : TYPE(pair_potential_single_type), POINTER :: potparm_source, potparm_dest
739 :
740 : INTEGER :: i, j, size_dest, size_source
741 : LOGICAL :: allocate_new, check
742 : TYPE(pair_potential_single_type), POINTER :: potparm_tmp
743 :
744 38 : CPASSERT(ASSOCIATED(potparm_source))
745 : ! At this level we expect all splines types
746 : ! be not allocated.. No sense add splines at this level.. in case fail!
747 : check = (.NOT. ASSOCIATED(potparm_source%pair_spline_data)) .AND. &
748 38 : (.NOT. ASSOCIATED(potparm_source%spl_f))
749 0 : CPASSERT(check)
750 : check = (.NOT. ASSOCIATED(potparm_dest%pair_spline_data)) .AND. &
751 38 : (.NOT. ASSOCIATED(potparm_dest%spl_f))
752 0 : CPASSERT(check)
753 : ! Increase the size of the destination potparm (in case) and copy the new data
754 38 : size_source = SIZE(potparm_source%type)
755 38 : allocate_new = .NOT. ASSOCIATED(potparm_dest)
756 38 : IF (.NOT. allocate_new) THEN
757 38 : size_dest = SIZE(potparm_dest%type)
758 38 : IF (size_dest == 1) THEN
759 : check = (ASSOCIATED(potparm_dest%set(1)%lj)) .OR. &
760 : (ASSOCIATED(potparm_dest%set(1)%willis)) .OR. &
761 : (ASSOCIATED(potparm_dest%set(1)%goodwin)) .OR. &
762 : (ASSOCIATED(potparm_dest%set(1)%eam)) .OR. &
763 : (ASSOCIATED(potparm_dest%set(1)%nequip)) .OR. &
764 : (ASSOCIATED(potparm_dest%set(1)%ace)) .OR. &
765 : (ASSOCIATED(potparm_dest%set(1)%deepmd)) .OR. &
766 : (ASSOCIATED(potparm_dest%set(1)%ft)) .OR. &
767 : (ASSOCIATED(potparm_dest%set(1)%ftd)) .OR. &
768 : (ASSOCIATED(potparm_dest%set(1)%ipbv)) .OR. &
769 : (ASSOCIATED(potparm_dest%set(1)%buck4r)) .OR. &
770 : (ASSOCIATED(potparm_dest%set(1)%buckmo)) .OR. &
771 : (ASSOCIATED(potparm_dest%set(1)%gp)) .OR. &
772 : (ASSOCIATED(potparm_dest%set(1)%tersoff)) .OR. &
773 : (ASSOCIATED(potparm_dest%set(1)%siepmann)) .OR. &
774 : (ASSOCIATED(potparm_dest%set(1)%gal)) .OR. &
775 : (ASSOCIATED(potparm_dest%set(1)%gal)) .OR. &
776 38 : (ASSOCIATED(potparm_dest%set(1)%tab))
777 : IF (.NOT. check) THEN
778 30 : allocate_new = .TRUE.
779 30 : CALL pair_potential_single_release(potparm_dest)
780 : END IF
781 : END IF
782 : END IF
783 8 : IF (allocate_new) THEN
784 30 : size_dest = 0
785 30 : CALL pair_potential_single_create(potparm_dest, size_source)
786 30 : potparm_dest%shell_type = potparm_source%shell_type
787 30 : potparm_dest%undef = potparm_source%undef
788 30 : potparm_dest%no_mb = potparm_source%no_mb
789 30 : potparm_dest%no_pp = potparm_source%no_pp
790 30 : potparm_dest%at1 = potparm_source%at1
791 30 : potparm_dest%at2 = potparm_source%at2
792 30 : potparm_dest%rcutsq = potparm_source%rcutsq
793 : ELSE
794 8 : size_dest = SIZE(potparm_dest%type)
795 8 : NULLIFY (potparm_tmp)
796 8 : CALL pair_potential_single_copy(potparm_dest, potparm_tmp)
797 8 : CALL pair_potential_single_release(potparm_dest)
798 8 : CALL pair_potential_single_create(potparm_dest, size_dest + size_source)
799 : ! Copy back original informations..
800 8 : potparm_dest%shell_type = potparm_tmp%shell_type
801 8 : potparm_dest%undef = potparm_tmp%undef
802 8 : potparm_dest%no_mb = potparm_tmp%no_mb
803 8 : potparm_dest%no_pp = potparm_tmp%no_pp
804 8 : potparm_dest%at1 = potparm_tmp%at1
805 8 : potparm_dest%at2 = potparm_tmp%at2
806 8 : potparm_dest%rcutsq = potparm_tmp%rcutsq
807 16 : DO i = 1, size_dest
808 8 : potparm_dest%type(i) = potparm_tmp%type(i)
809 8 : potparm_dest%set(i)%rmin = potparm_tmp%set(i)%rmin
810 8 : potparm_dest%set(i)%rmax = potparm_tmp%set(i)%rmax
811 8 : CALL pair_potential_lj_copy(potparm_tmp%set(i)%lj, potparm_dest%set(i)%lj)
812 8 : CALL pair_potential_williams_copy(potparm_tmp%set(i)%willis, potparm_dest%set(i)%willis)
813 8 : CALL pair_potential_goodwin_copy(potparm_tmp%set(i)%goodwin, potparm_dest%set(i)%goodwin)
814 8 : CALL pair_potential_eam_copy(potparm_tmp%set(i)%eam, potparm_dest%set(i)%eam)
815 8 : CALL pair_potential_nequip_copy(potparm_tmp%set(i)%nequip, potparm_dest%set(i)%nequip)
816 8 : CALL pair_potential_ace_copy(potparm_tmp%set(i)%ace, potparm_dest%set(i)%ace)
817 8 : CALL pair_potential_deepmd_copy(potparm_tmp%set(i)%deepmd, potparm_dest%set(i)%deepmd)
818 8 : CALL pair_potential_bmhft_copy(potparm_tmp%set(i)%ft, potparm_dest%set(i)%ft)
819 8 : CALL pair_potential_bmhftd_copy(potparm_tmp%set(i)%ftd, potparm_dest%set(i)%ftd)
820 8 : CALL pair_potential_ipbv_copy(potparm_tmp%set(i)%ipbv, potparm_dest%set(i)%ipbv)
821 8 : CALL pair_potential_buck4r_copy(potparm_tmp%set(i)%buck4r, potparm_dest%set(i)%buck4r)
822 8 : CALL pair_potential_buckmo_copy(potparm_tmp%set(i)%buckmo, potparm_dest%set(i)%buckmo)
823 8 : CALL pair_potential_gp_copy(potparm_tmp%set(i)%gp, potparm_dest%set(i)%gp)
824 8 : CALL pair_potential_tersoff_copy(potparm_tmp%set(i)%tersoff, potparm_dest%set(i)%tersoff)
825 8 : CALL pair_potential_siepmann_copy(potparm_tmp%set(i)%siepmann, potparm_dest%set(i)%siepmann)
826 8 : CALL pair_potential_gal_copy(potparm_tmp%set(i)%gal, potparm_dest%set(i)%gal)
827 8 : CALL pair_potential_gal21_copy(potparm_tmp%set(i)%gal21, potparm_dest%set(i)%gal21)
828 16 : CALL pair_potential_tab_copy(potparm_tmp%set(i)%tab, potparm_dest%set(i)%tab)
829 : END DO
830 8 : CALL pair_potential_single_release(potparm_tmp)
831 : END IF
832 : ! Further check with main option with source and dest (already filled with few informations)
833 : check = (potparm_dest%shell_type == potparm_source%shell_type) .AND. &
834 : (potparm_dest%undef .EQV. potparm_source%undef) .AND. &
835 : (potparm_dest%no_mb .EQV. potparm_source%no_mb) .AND. &
836 : (potparm_dest%no_pp .EQV. potparm_source%no_pp) .AND. &
837 : (potparm_dest%at1 == potparm_source%at1) .AND. &
838 : (potparm_dest%at2 == potparm_source%at2) .AND. &
839 38 : (potparm_dest%rcutsq == potparm_source%rcutsq)
840 0 : CPASSERT(check)
841 : ! Now copy the new pair_potential type
842 76 : DO i = size_dest + 1, size_dest + size_source
843 38 : j = i - size_dest
844 38 : potparm_dest%type(i) = potparm_source%type(j)
845 38 : potparm_dest%set(i)%rmin = potparm_source%set(j)%rmin
846 38 : potparm_dest%set(i)%rmax = potparm_source%set(j)%rmax
847 38 : CALL pair_potential_lj_copy(potparm_source%set(j)%lj, potparm_dest%set(i)%lj)
848 38 : CALL pair_potential_williams_copy(potparm_source%set(j)%willis, potparm_dest%set(i)%willis)
849 38 : CALL pair_potential_goodwin_copy(potparm_source%set(j)%goodwin, potparm_dest%set(i)%goodwin)
850 38 : CALL pair_potential_eam_copy(potparm_source%set(j)%eam, potparm_dest%set(i)%eam)
851 38 : CALL pair_potential_nequip_copy(potparm_source%set(j)%nequip, potparm_dest%set(i)%nequip)
852 38 : CALL pair_potential_ace_copy(potparm_source%set(j)%ace, potparm_dest%set(i)%ace)
853 38 : CALL pair_potential_deepmd_copy(potparm_source%set(j)%deepmd, potparm_dest%set(i)%deepmd)
854 38 : CALL pair_potential_bmhft_copy(potparm_source%set(j)%ft, potparm_dest%set(i)%ft)
855 38 : CALL pair_potential_bmhftd_copy(potparm_source%set(j)%ftd, potparm_dest%set(i)%ftd)
856 38 : CALL pair_potential_ipbv_copy(potparm_source%set(j)%ipbv, potparm_dest%set(i)%ipbv)
857 38 : CALL pair_potential_buck4r_copy(potparm_source%set(j)%buck4r, potparm_dest%set(i)%buck4r)
858 38 : CALL pair_potential_buckmo_copy(potparm_source%set(j)%buckmo, potparm_dest%set(i)%buckmo)
859 38 : CALL pair_potential_gp_copy(potparm_source%set(j)%gp, potparm_dest%set(i)%gp)
860 38 : CALL pair_potential_tersoff_copy(potparm_source%set(j)%tersoff, potparm_dest%set(i)%tersoff)
861 38 : CALL pair_potential_siepmann_copy(potparm_source%set(j)%siepmann, potparm_dest%set(i)%siepmann)
862 38 : CALL pair_potential_gal_copy(potparm_source%set(j)%gal, potparm_dest%set(i)%gal)
863 38 : CALL pair_potential_gal21_copy(potparm_source%set(j)%gal21, potparm_dest%set(i)%gal21)
864 76 : CALL pair_potential_tab_copy(potparm_source%set(j)%tab, potparm_dest%set(i)%tab)
865 : END DO
866 38 : END SUBROUTINE pair_potential_single_add
867 :
868 : ! **************************************************************************************************
869 : !> \brief Release Data-structure that constains potential parameters of a single pair
870 : !> \param potparm ...
871 : !> \author Teodoro Laino [Teo] 11.2005
872 : ! **************************************************************************************************
873 525582 : SUBROUTINE pair_potential_single_release(potparm)
874 : TYPE(pair_potential_single_type), POINTER :: potparm
875 :
876 : INTEGER :: i
877 :
878 525582 : CPASSERT(ASSOCIATED(potparm))
879 525582 : CALL spline_data_p_release(potparm%pair_spline_data)
880 525582 : CALL spline_factor_release(potparm%spl_f)
881 1051172 : DO i = 1, SIZE(potparm%type)
882 525590 : CALL pair_potential_ipbv_release(potparm%set(i)%ipbv)
883 525590 : CALL pair_potential_lj_release(potparm%set(i)%lj)
884 525590 : CALL pair_potential_bmhft_release(potparm%set(i)%ft)
885 525590 : CALL pair_potential_bmhftd_release(potparm%set(i)%ftd)
886 525590 : CALL pair_potential_williams_release(potparm%set(i)%willis)
887 525590 : CALL pair_potential_goodwin_release(potparm%set(i)%goodwin)
888 525590 : CALL pair_potential_eam_release(potparm%set(i)%eam)
889 525590 : CALL pair_potential_nequip_release(potparm%set(i)%nequip)
890 525590 : CALL pair_potential_ace_release(potparm%set(i)%ace)
891 525590 : CALL pair_potential_deepmd_release(potparm%set(i)%deepmd)
892 525590 : CALL pair_potential_buck4r_release(potparm%set(i)%buck4r)
893 525590 : CALL pair_potential_buckmo_release(potparm%set(i)%buckmo)
894 525590 : CALL pair_potential_gp_release(potparm%set(i)%gp)
895 525590 : CALL pair_potential_tersoff_release(potparm%set(i)%tersoff)
896 525590 : CALL pair_potential_siepmann_release(potparm%set(i)%siepmann)
897 525590 : CALL pair_potential_gal_release(potparm%set(i)%gal)
898 525590 : CALL pair_potential_gal21_release(potparm%set(i)%gal21)
899 1051172 : CALL pair_potential_tab_release(potparm%set(i)%tab)
900 : END DO
901 525582 : DEALLOCATE (potparm%type)
902 525582 : DEALLOCATE (potparm%set)
903 525582 : DEALLOCATE (potparm)
904 525582 : END SUBROUTINE pair_potential_single_release
905 :
906 : ! **************************************************************************************************
907 : !> \brief Data-structure that constains potential parameters
908 : !> \param potparm ...
909 : !> \param nkinds ...
910 : !> \author unknown
911 : ! **************************************************************************************************
912 5272 : SUBROUTINE pair_potential_pp_create(potparm, nkinds)
913 : TYPE(pair_potential_pp_type), POINTER :: potparm
914 : INTEGER, INTENT(IN) :: nkinds
915 :
916 : INTEGER :: i, j
917 :
918 5272 : CPASSERT(.NOT. ASSOCIATED(potparm))
919 5272 : ALLOCATE (potparm)
920 1052512 : ALLOCATE (potparm%pot(nkinds, nkinds))
921 27782 : DO i = 1, nkinds
922 1036696 : DO j = 1, nkinds
923 1031424 : NULLIFY (potparm%pot(i, j)%pot)
924 : END DO
925 : END DO
926 : ! Use no-redundancy in the potential definition
927 27782 : DO i = 1, nkinds
928 543494 : DO j = i, nkinds
929 515712 : CALL pair_potential_single_create(potparm%pot(i, j)%pot)
930 538222 : potparm%pot(j, i)%pot => potparm%pot(i, j)%pot
931 : END DO
932 : END DO
933 5272 : END SUBROUTINE pair_potential_pp_create
934 :
935 : ! **************************************************************************************************
936 : !> \brief Release Data-structure that constains potential parameters
937 : !> \param potparm ...
938 : !> \par History
939 : !> Teodoro Laino [Teo] 11.2005 : Reorganizing the structures to optimize
940 : !> memory management
941 : !> \author unknown
942 : ! **************************************************************************************************
943 5368 : SUBROUTINE pair_potential_pp_release(potparm)
944 : TYPE(pair_potential_pp_type), POINTER :: potparm
945 :
946 : INTEGER :: i, j
947 :
948 5368 : IF (ASSOCIATED(potparm)) THEN
949 5272 : IF (ASSOCIATED(potparm%pot)) THEN
950 27782 : DO i = 1, SIZE(potparm%pot, 1)
951 543494 : DO j = i, SIZE(potparm%pot, 2)
952 515712 : CALL pair_potential_single_release(potparm%pot(i, j)%pot)
953 538222 : NULLIFY (potparm%pot(j, i)%pot)
954 : END DO
955 : END DO
956 5272 : DEALLOCATE (potparm%pot)
957 : END IF
958 5272 : DEALLOCATE (potparm)
959 : END IF
960 5368 : NULLIFY (potparm)
961 5368 : END SUBROUTINE pair_potential_pp_release
962 :
963 : ! **************************************************************************************************
964 : !> \brief Data-structure that constains potential parameters
965 : !> \param potparm ...
966 : !> \param ndim ...
967 : !> \param ub ...
968 : !> \param lb ...
969 : !> \author unknown
970 : ! **************************************************************************************************
971 2621 : SUBROUTINE pair_potential_p_create(potparm, ndim, ub, lb)
972 : TYPE(pair_potential_p_type), POINTER :: potparm
973 : INTEGER, INTENT(IN), OPTIONAL :: ndim, ub, lb
974 :
975 : INTEGER :: i, loc_lb, loc_ub
976 :
977 2621 : CPASSERT(.NOT. ASSOCIATED(potparm))
978 2621 : ALLOCATE (potparm)
979 :
980 2621 : IF (PRESENT(ndim) .AND. (PRESENT(ub) .OR. PRESENT(lb))) THEN
981 : CALL cp_abort(__LOCATION__, &
982 : "pair_potential_p_create expects either 1 input parameter <ndim> "// &
983 : "or 2 input parameters <ub> and <lb> at each call; found <ndim> "// &
984 0 : "together with <ub> or <lb>")
985 : END IF
986 :
987 : IF (PRESENT(ndim)) THEN
988 0 : loc_lb = 1
989 0 : loc_ub = ndim
990 0 : ALLOCATE (potparm%pot(loc_lb:loc_ub))
991 2621 : ELSE IF (PRESENT(lb) .AND. PRESENT(ub)) THEN
992 2621 : loc_lb = lb
993 2621 : loc_ub = ub
994 17687 : ALLOCATE (potparm%pot(loc_lb:loc_ub))
995 : ELSE
996 : CALL cp_abort(__LOCATION__, &
997 : "pair_potential_p_create expects either 1 input parameter <ndim> "// &
998 0 : "or 2 input parameters <ub> and <lb> at each call; found none")
999 : END IF
1000 12445 : DO i = loc_lb, loc_ub
1001 9824 : NULLIFY (potparm%pot(i)%pot)
1002 12445 : CALL pair_potential_single_create(potparm%pot(i)%pot)
1003 : END DO
1004 2621 : END SUBROUTINE pair_potential_p_create
1005 :
1006 : ! **************************************************************************************************
1007 : !> \brief Release Data-structure that constains potential parameters
1008 : !> \param potparm ...
1009 : !> \par History
1010 : !> Teodoro Laino [Teo] 11.2005 : Reorganizing the structures to optimize
1011 : !> memory management
1012 : !> \author unknown
1013 : ! **************************************************************************************************
1014 2621 : SUBROUTINE pair_potential_p_release(potparm)
1015 : TYPE(pair_potential_p_type), POINTER :: potparm
1016 :
1017 : INTEGER :: i
1018 :
1019 2621 : IF (ASSOCIATED(potparm)) THEN
1020 2621 : IF (ASSOCIATED(potparm%pot)) THEN
1021 12445 : DO i = 1, SIZE(potparm%pot)
1022 12445 : CALL pair_potential_single_release(potparm%pot(i)%pot)
1023 : END DO
1024 2621 : DEALLOCATE (potparm%pot)
1025 : END IF
1026 2621 : DEALLOCATE (potparm)
1027 : END IF
1028 2621 : NULLIFY (potparm)
1029 2621 : END SUBROUTINE pair_potential_p_release
1030 :
1031 : ! **************************************************************************************************
1032 : !> \brief Copy structures between two pair_potential_p_type
1033 : !> \param source ...
1034 : !> \param dest ...
1035 : !> \param istart ...
1036 : !> \param iend ...
1037 : !> \author Teodoro Laino [Teo] 11.2005
1038 : ! **************************************************************************************************
1039 594 : SUBROUTINE pair_potential_p_copy(source, dest, istart, iend)
1040 : TYPE(pair_potential_p_type), POINTER :: source, dest
1041 : INTEGER, INTENT(IN), OPTIONAL :: istart, iend
1042 :
1043 : INTEGER :: i, l_end, l_start
1044 :
1045 594 : CPASSERT(ASSOCIATED(source))
1046 594 : CPASSERT(ASSOCIATED(dest))
1047 594 : l_start = LBOUND(source%pot, 1)
1048 594 : l_end = UBOUND(source%pot, 1)
1049 594 : IF (PRESENT(istart)) l_start = istart
1050 594 : IF (PRESENT(iend)) l_end = iend
1051 1900 : DO i = l_start, l_end
1052 1306 : IF (.NOT. ASSOCIATED(source%pot(i)%pot)) &
1053 0 : CALL pair_potential_single_create(source%pot(i)%pot)
1054 1900 : CALL pair_potential_single_copy(source%pot(i)%pot, dest%pot(i)%pot)
1055 : END DO
1056 594 : END SUBROUTINE pair_potential_p_copy
1057 :
1058 : ! **************************************************************************************************
1059 : !> \brief Cleans the potential parameter type
1060 : !> \param p ...
1061 : !> \param lb1_new ...
1062 : !> \param ub1_new ...
1063 : !> \param lj ...
1064 : !> \param lj_charmm ...
1065 : !> \param williams ...
1066 : !> \param goodwin ...
1067 : !> \param eam ...
1068 : !> \param nequip ...
1069 : !> \param bmhft ...
1070 : !> \param bmhftd ...
1071 : !> \param ipbv ...
1072 : !> \param buck4r ...
1073 : !> \param buckmo ...
1074 : !> \param gp ...
1075 : !> \param tersoff ...
1076 : !> \param siepmann ...
1077 : !> \param gal ...
1078 : !> \param gal21 ...
1079 : !> \param tab ...
1080 : !> \param deepmd ...
1081 : !> \param ace ...
1082 : !> \author Teodoro Laino [Teo] 11.2005
1083 : ! **************************************************************************************************
1084 2324 : SUBROUTINE pair_potential_reallocate(p, lb1_new, ub1_new, lj, lj_charmm, williams, goodwin, eam, &
1085 : nequip, bmhft, bmhftd, ipbv, buck4r, buckmo, &
1086 : gp, tersoff, siepmann, gal, gal21, tab, deepmd, ace)
1087 : TYPE(pair_potential_p_type), POINTER :: p
1088 : INTEGER, INTENT(IN) :: lb1_new, ub1_new
1089 : LOGICAL, INTENT(IN), OPTIONAL :: lj, lj_charmm, williams, goodwin, eam, nequip, bmhft, &
1090 : bmhftd, ipbv, buck4r, buckmo, gp, tersoff, siepmann, gal, gal21, tab, deepmd, ace
1091 :
1092 : INTEGER :: i, ipot, lb1_old, std_dim, ub1_old
1093 : LOGICAL :: check, lace, lbmhft, lbmhftd, lbuck4r, lbuckmo, ldeepmd, leam, lgal, lgal21, &
1094 : lgoodwin, lgp, lipbv, llj, llj_charmm, lnequip, lsiepmann, ltab, ltersoff, lwilliams
1095 : TYPE(pair_potential_p_type), POINTER :: work
1096 :
1097 2324 : NULLIFY (work)
1098 2324 : ipot = 0
1099 2324 : llj = .FALSE.; IF (PRESENT(lj)) llj = lj
1100 2324 : llj_charmm = .FALSE.; IF (PRESENT(lj_charmm)) llj_charmm = lj_charmm
1101 2324 : lwilliams = .FALSE.; IF (PRESENT(williams)) lwilliams = williams
1102 2324 : lgoodwin = .FALSE.; IF (PRESENT(goodwin)) lgoodwin = goodwin
1103 2324 : leam = .FALSE.; IF (PRESENT(eam)) leam = eam
1104 2324 : lnequip = .FALSE.; IF (PRESENT(nequip)) lnequip = nequip
1105 2324 : lace = .FALSE.; IF (PRESENT(ace)) lace = ace
1106 2324 : ldeepmd = .FALSE.; IF (PRESENT(deepmd)) ldeepmd = deepmd
1107 2324 : lbmhft = .FALSE.; IF (PRESENT(bmhft)) lbmhft = bmhft
1108 2324 : lbmhftd = .FALSE.; IF (PRESENT(bmhftd)) lbmhftd = bmhftd
1109 2324 : lipbv = .FALSE.; IF (PRESENT(ipbv)) lipbv = ipbv
1110 2324 : lbuck4r = .FALSE.; IF (PRESENT(buck4r)) lbuck4r = buck4r
1111 2324 : lbuckmo = .FALSE.; IF (PRESENT(buckmo)) lbuckmo = buckmo
1112 2324 : lgp = .FALSE.; IF (PRESENT(gp)) lgp = gp
1113 2324 : ltersoff = .FALSE.; IF (PRESENT(tersoff)) ltersoff = tersoff
1114 2324 : lsiepmann = .FALSE.; IF (PRESENT(siepmann)) lsiepmann = siepmann
1115 2324 : lgal = .FALSE.; IF (PRESENT(gal)) lgal = gal
1116 2324 : lgal21 = .FALSE.; IF (PRESENT(gal21)) lgal21 = gal21
1117 2324 : ltab = .FALSE.; IF (PRESENT(tab)) ltab = tab
1118 :
1119 2324 : IF (llj) THEN
1120 0 : ipot = lj_type
1121 : check = .NOT. (llj_charmm .OR. lwilliams .OR. lgoodwin .OR. leam .OR. lnequip &
1122 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1123 0 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1124 0 : CPASSERT(check)
1125 : END IF
1126 2324 : IF (llj_charmm) THEN
1127 1008 : ipot = lj_charmm_type
1128 : check = .NOT. (llj .OR. lwilliams .OR. lgoodwin .OR. leam .OR. lnequip &
1129 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1130 1008 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1131 0 : CPASSERT(check)
1132 : END IF
1133 2324 : IF (lwilliams) THEN
1134 361 : ipot = wl_type
1135 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. leam .OR. lnequip &
1136 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1137 361 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1138 0 : CPASSERT(check)
1139 : END IF
1140 2324 : IF (lgoodwin) THEN
1141 0 : ipot = gw_type
1142 : check = .NOT. (llj .OR. llj_charmm .OR. lwilliams .OR. leam .OR. lnequip &
1143 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1144 0 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1145 0 : CPASSERT(check)
1146 : END IF
1147 2324 : IF (leam) THEN
1148 12 : ipot = ea_type
1149 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. lnequip &
1150 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1151 12 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1152 0 : CPASSERT(check)
1153 : END IF
1154 2324 : IF (lnequip) THEN
1155 4 : ipot = nequip_type
1156 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam &
1157 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1158 4 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1159 0 : CPASSERT(check)
1160 : END IF
1161 2324 : IF (lace) THEN
1162 6 : ipot = ace_type
1163 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1164 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp &
1165 6 : .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd)
1166 0 : CPASSERT(check)
1167 : END IF
1168 2324 : IF (ldeepmd) THEN
1169 2 : ipot = deepmd_type
1170 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1171 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp &
1172 2 : .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. lace)
1173 0 : CPASSERT(check)
1174 : END IF
1175 2324 : IF (lbmhft) THEN
1176 4 : ipot = ft_type
1177 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1178 : .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1179 4 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1180 0 : CPASSERT(check)
1181 : END IF
1182 2324 : IF (lbmhftd) THEN
1183 18 : ipot = ftd_type
1184 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1185 : .OR. lbmhft .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1186 18 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1187 0 : CPASSERT(check)
1188 : END IF
1189 2324 : IF (lipbv) THEN
1190 16 : ipot = ip_type
1191 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1192 : .OR. lbmhft .OR. lbmhftd .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1193 16 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1194 0 : CPASSERT(check)
1195 : END IF
1196 2324 : IF (lbuck4r) THEN
1197 252 : ipot = b4_type
1198 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1199 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuckmo .OR. lgp .OR. ltersoff &
1200 252 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1201 0 : CPASSERT(check)
1202 : END IF
1203 2324 : IF (lbuckmo) THEN
1204 6 : ipot = bm_type
1205 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1206 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. ltersoff &
1207 6 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1208 0 : CPASSERT(check)
1209 : END IF
1210 2324 : IF (ltersoff) THEN
1211 38 : ipot = tersoff_type
1212 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1213 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
1214 38 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1215 0 : CPASSERT(check)
1216 : END IF
1217 2324 : IF (lsiepmann) THEN
1218 5 : ipot = siepmann_type
1219 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1220 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
1221 5 : .OR. ltersoff .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1222 0 : CPASSERT(check)
1223 : END IF
1224 2324 : IF (lgal) THEN
1225 1 : ipot = gal_type
1226 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1227 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
1228 1 : .OR. ltersoff .OR. lsiepmann .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1229 0 : CPASSERT(check)
1230 : END IF
1231 2324 : IF (lgal21) THEN
1232 1 : ipot = gal21_type
1233 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1234 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
1235 1 : .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. ltab .OR. ldeepmd .OR. lace)
1236 0 : CPASSERT(check)
1237 : END IF
1238 2324 : IF (lgp) THEN
1239 582 : ipot = gp_type
1240 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1241 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgal21 .OR. lbuckmo &
1242 582 : .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. ltab .OR. ldeepmd .OR. lace)
1243 0 : CPASSERT(check)
1244 : END IF
1245 2324 : IF (ltab) THEN
1246 8 : ipot = tab_type
1247 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1248 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lgal21 &
1249 8 : .OR. lbuckmo .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. lace)
1250 0 : CPASSERT(check)
1251 : END IF
1252 :
1253 2324 : lb1_old = 0
1254 2324 : ub1_old = 0
1255 2324 : IF (ASSOCIATED(p)) THEN
1256 297 : lb1_old = LBOUND(p%pot, 1)
1257 297 : ub1_old = UBOUND(p%pot, 1)
1258 297 : CALL pair_potential_p_create(work, lb=lb1_old, ub=ub1_old)
1259 297 : CALL pair_potential_p_copy(p, work)
1260 297 : CALL pair_potential_p_release(p)
1261 : END IF
1262 :
1263 2324 : CALL pair_potential_p_create(p, lb=lb1_new, ub=ub1_new)
1264 2324 : IF (ASSOCIATED(work)) THEN
1265 297 : CALL pair_potential_p_copy(work, p, istart=lb1_old, iend=ub1_old)
1266 : END IF
1267 2324 : std_dim = 1
1268 10842 : DO i = ub1_old + 1, ub1_new
1269 8518 : check = (SIZE(p%pot(i)%pot%type) == std_dim) .AND. (SIZE(p%pot(i)%pot%type) == std_dim)
1270 8518 : CPASSERT(check)
1271 17036 : p%pot(i)%pot%type = nn_type
1272 8518 : p%pot(i)%pot%shell_type = nosh_nosh
1273 8518 : p%pot(i)%pot%undef = .TRUE.
1274 8518 : p%pot(i)%pot%no_mb = .FALSE.
1275 8518 : p%pot(i)%pot%no_pp = .FALSE.
1276 8518 : p%pot(i)%pot%at1 = 'NULL'
1277 8518 : p%pot(i)%pot%at2 = 'NULL'
1278 8518 : p%pot(i)%pot%set(std_dim)%rmin = not_initialized
1279 8518 : p%pot(i)%pot%set(std_dim)%rmax = not_initialized
1280 3790 : SELECT CASE (ipot)
1281 : CASE (lj_type, lj_charmm_type)
1282 3790 : CALL pair_potential_lj_create(p%pot(i)%pot%set(std_dim)%lj)
1283 : CASE (wl_type)
1284 979 : CALL pair_potential_williams_create(p%pot(i)%pot%set(std_dim)%willis)
1285 : CASE (gw_type)
1286 0 : CALL pair_potential_goodwin_create(p%pot(i)%pot%set(std_dim)%goodwin)
1287 : CASE (ea_type)
1288 20 : CALL pair_potential_eam_create(p%pot(i)%pot%set(std_dim)%eam)
1289 : CASE (nequip_type, allegro_type)
1290 12 : CALL pair_potential_nequip_create(p%pot(i)%pot%set(std_dim)%nequip)
1291 : CASE (ace_type)
1292 18 : CALL pair_potential_ace_create(p%pot(i)%pot%set(std_dim)%ace)
1293 : CASE (deepmd_type)
1294 6 : CALL pair_potential_deepmd_create(p%pot(i)%pot%set(std_dim)%deepmd)
1295 : CASE (ft_type)
1296 12 : CALL pair_potential_bmhft_create(p%pot(i)%pot%set(std_dim)%ft)
1297 : CASE (ftd_type)
1298 66 : CALL pair_potential_bmhftd_create(p%pot(i)%pot%set(std_dim)%ftd)
1299 : CASE (ip_type)
1300 48 : CALL pair_potential_ipbv_create(p%pot(i)%pot%set(std_dim)%ipbv)
1301 : CASE (b4_type)
1302 252 : CALL pair_potential_buck4r_create(p%pot(i)%pot%set(std_dim)%buck4r)
1303 : CASE (bm_type)
1304 14 : CALL pair_potential_buckmo_create(p%pot(i)%pot%set(std_dim)%buckmo)
1305 : CASE (gp_type)
1306 3228 : CALL pair_potential_gp_create(p%pot(i)%pot%set(std_dim)%gp)
1307 : CASE (tersoff_type)
1308 42 : CALL pair_potential_tersoff_create(p%pot(i)%pot%set(std_dim)%tersoff)
1309 : CASE (siepmann_type)
1310 5 : CALL pair_potential_siepmann_create(p%pot(i)%pot%set(std_dim)%siepmann)
1311 : CASE (gal_type)
1312 1 : CALL pair_potential_gal_create(p%pot(i)%pot%set(std_dim)%gal)
1313 : CASE (gal21_type)
1314 1 : CALL pair_potential_gal21_create(p%pot(i)%pot%set(std_dim)%gal21)
1315 : CASE (tab_type)
1316 8518 : CALL pair_potential_tab_create(p%pot(i)%pot%set(std_dim)%tab)
1317 : END SELECT
1318 8518 : NULLIFY (p%pot(i)%pot%spl_f)
1319 10842 : NULLIFY (p%pot(i)%pot%pair_spline_data)
1320 : END DO
1321 :
1322 2324 : IF (ASSOCIATED(work)) CALL pair_potential_p_release(work)
1323 2324 : END SUBROUTINE pair_potential_reallocate
1324 :
1325 : ! **************************************************************************************************
1326 : !> \brief Creates the generic potential type
1327 : !> \param gp ...
1328 : !> \author Teodoro Laino [teo] 11.2005
1329 : ! **************************************************************************************************
1330 6488 : SUBROUTINE pair_potential_gp_create(gp)
1331 : TYPE(gp_pot_type), POINTER :: gp
1332 :
1333 6488 : CPASSERT(.NOT. ASSOCIATED(gp))
1334 6488 : ALLOCATE (gp)
1335 : NULLIFY (gp%parameters)
1336 : NULLIFY (gp%values)
1337 6488 : CALL pair_potential_gp_clean(gp)
1338 6488 : END SUBROUTINE pair_potential_gp_create
1339 :
1340 : ! **************************************************************************************************
1341 : !> \brief Copy two generic potential type
1342 : !> \param gp_source ...
1343 : !> \param gp_dest ...
1344 : !> \author Teodoro Laino [teo] 11.2005
1345 : ! **************************************************************************************************
1346 12454 : SUBROUTINE pair_potential_gp_copy(gp_source, gp_dest)
1347 : TYPE(gp_pot_type), POINTER :: gp_source, gp_dest
1348 :
1349 : INTEGER :: idim
1350 :
1351 12454 : IF (.NOT. ASSOCIATED(gp_source)) RETURN
1352 3260 : IF (ASSOCIATED(gp_dest)) CALL pair_potential_gp_release(gp_dest)
1353 3260 : CALL pair_potential_gp_create(gp_dest)
1354 3260 : gp_dest%myid = gp_source%myid
1355 3260 : gp_dest%potential = gp_source%potential
1356 3260 : gp_dest%variables = gp_source%variables
1357 3260 : IF (ASSOCIATED(gp_source%parameters)) THEN
1358 3260 : idim = SIZE(gp_source%parameters)
1359 9780 : ALLOCATE (gp_dest%parameters(idim))
1360 22916 : gp_dest%parameters = gp_source%parameters
1361 : END IF
1362 3260 : IF (ASSOCIATED(gp_source%values)) THEN
1363 3260 : idim = SIZE(gp_source%values)
1364 9780 : ALLOCATE (gp_dest%values(idim))
1365 22916 : gp_dest%values = gp_source%values
1366 : END IF
1367 : END SUBROUTINE pair_potential_gp_copy
1368 :
1369 : ! **************************************************************************************************
1370 : !> \brief Cleans the generic potential type
1371 : !> \param gp ...
1372 : !> \author Teodoro Laino [teo] 11.2005
1373 : ! **************************************************************************************************
1374 576237 : SUBROUTINE pair_potential_gp_clean(gp)
1375 : TYPE(gp_pot_type), POINTER :: gp
1376 :
1377 576237 : IF (.NOT. ASSOCIATED(gp)) RETURN
1378 6488 : gp%myid = 0
1379 6488 : gp%potential = ""
1380 6488 : gp%variables = ""
1381 6488 : IF (ASSOCIATED(gp%values)) THEN
1382 0 : DEALLOCATE (gp%values)
1383 : END IF
1384 6488 : IF (ASSOCIATED(gp%parameters)) THEN
1385 0 : DEALLOCATE (gp%parameters)
1386 : END IF
1387 : END SUBROUTINE pair_potential_gp_clean
1388 :
1389 : ! **************************************************************************************************
1390 : !> \brief Destroys the generic potential type
1391 : !> \param gp ...
1392 : !> \author Teodoro Laino [teo] 11.2005
1393 : ! **************************************************************************************************
1394 525590 : SUBROUTINE pair_potential_gp_release(gp)
1395 : TYPE(gp_pot_type), POINTER :: gp
1396 :
1397 525590 : IF (ASSOCIATED(gp)) THEN
1398 6488 : IF (ASSOCIATED(gp%parameters)) THEN
1399 6488 : DEALLOCATE (gp%parameters)
1400 : END IF
1401 6488 : IF (ASSOCIATED(gp%values)) THEN
1402 6488 : DEALLOCATE (gp%values)
1403 : END IF
1404 6488 : DEALLOCATE (gp)
1405 : END IF
1406 525590 : NULLIFY (gp)
1407 525590 : END SUBROUTINE pair_potential_gp_release
1408 :
1409 : ! **************************************************************************************************
1410 : !> \brief Cleans the LJ potential type
1411 : !> \param lj ...
1412 : !> \author Teodoro Laino [teo] 11.2005
1413 : ! **************************************************************************************************
1414 505178 : SUBROUTINE pair_potential_lj_create(lj)
1415 : TYPE(lj_pot_type), POINTER :: lj
1416 :
1417 505178 : CPASSERT(.NOT. ASSOCIATED(lj))
1418 505178 : ALLOCATE (lj)
1419 505178 : CALL pair_potential_lj_clean(lj)
1420 505178 : END SUBROUTINE pair_potential_lj_create
1421 :
1422 : ! **************************************************************************************************
1423 : !> \brief Copy two LJ potential type
1424 : !> \param lj_source ...
1425 : !> \param lj_dest ...
1426 : !> \author Teodoro Laino [teo] 11.2005
1427 : ! **************************************************************************************************
1428 12454 : SUBROUTINE pair_potential_lj_copy(lj_source, lj_dest)
1429 : TYPE(lj_pot_type), POINTER :: lj_source, lj_dest
1430 :
1431 12454 : IF (.NOT. ASSOCIATED(lj_source)) RETURN
1432 5114 : IF (ASSOCIATED(lj_dest)) CALL pair_potential_lj_release(lj_dest)
1433 5114 : CALL pair_potential_lj_create(lj_dest)
1434 5114 : lj_dest%epsilon = lj_source%epsilon
1435 5114 : lj_dest%sigma6 = lj_source%sigma6
1436 5114 : lj_dest%sigma12 = lj_source%sigma12
1437 : END SUBROUTINE pair_potential_lj_copy
1438 :
1439 : ! **************************************************************************************************
1440 : !> \brief Creates the LJ potential type
1441 : !> \param lj ...
1442 : !> \author Teodoro Laino [teo] 11.2005
1443 : ! **************************************************************************************************
1444 1074927 : SUBROUTINE pair_potential_lj_clean(lj)
1445 : TYPE(lj_pot_type), POINTER :: lj
1446 :
1447 1074927 : IF (.NOT. ASSOCIATED(lj)) RETURN
1448 525272 : lj%epsilon = 0.0_dp
1449 525272 : lj%sigma6 = 0.0_dp
1450 525272 : lj%sigma12 = 0.0_dp
1451 : END SUBROUTINE pair_potential_lj_clean
1452 :
1453 : ! **************************************************************************************************
1454 : !> \brief Destroys the LJ potential type
1455 : !> \param lj ...
1456 : !> \author Teodoro Laino [teo] 11.2005
1457 : ! **************************************************************************************************
1458 525592 : SUBROUTINE pair_potential_lj_release(lj)
1459 : TYPE(lj_pot_type), POINTER :: lj
1460 :
1461 525592 : IF (ASSOCIATED(lj)) THEN
1462 505178 : DEALLOCATE (lj)
1463 : END IF
1464 525592 : NULLIFY (lj)
1465 525592 : END SUBROUTINE pair_potential_lj_release
1466 :
1467 : ! **************************************************************************************************
1468 : !> \brief Creates the WILLIAMS potential type
1469 : !> \param willis ...
1470 : !> \author Teodoro Laino [teo] 11.2005
1471 : ! **************************************************************************************************
1472 3056 : SUBROUTINE pair_potential_williams_create(willis)
1473 : TYPE(williams_pot_type), POINTER :: willis
1474 :
1475 3056 : CPASSERT(.NOT. ASSOCIATED(willis))
1476 3056 : ALLOCATE (willis)
1477 3056 : CALL pair_potential_williams_clean(willis)
1478 3056 : END SUBROUTINE pair_potential_williams_create
1479 :
1480 : ! **************************************************************************************************
1481 : !> \brief Copy two WILLIAMS potential type
1482 : !> \param willis_source ...
1483 : !> \param willis_dest ...
1484 : !> \author Teodoro Laino [teo] 11.2005
1485 : ! **************************************************************************************************
1486 12454 : SUBROUTINE pair_potential_williams_copy(willis_source, willis_dest)
1487 : TYPE(williams_pot_type), POINTER :: willis_source, willis_dest
1488 :
1489 12454 : IF (.NOT. ASSOCIATED(willis_source)) RETURN
1490 2077 : IF (ASSOCIATED(willis_dest)) CALL pair_potential_williams_release(willis_dest)
1491 2077 : CALL pair_potential_williams_create(willis_dest)
1492 2077 : willis_dest%a = willis_source%a
1493 2077 : willis_dest%b = willis_source%b
1494 2077 : willis_dest%c = willis_source%c
1495 : END SUBROUTINE pair_potential_williams_copy
1496 :
1497 : ! **************************************************************************************************
1498 : !> \brief Creates the WILLIAMS potential type
1499 : !> \param willis ...
1500 : !> \author Teodoro Laino [teo] 11.2005
1501 : ! **************************************************************************************************
1502 572805 : SUBROUTINE pair_potential_williams_clean(willis)
1503 : TYPE(williams_pot_type), POINTER :: willis
1504 :
1505 572805 : IF (.NOT. ASSOCIATED(willis)) RETURN
1506 3106 : willis%a = 0.0_dp
1507 3106 : willis%b = 0.0_dp
1508 3106 : willis%c = 0.0_dp
1509 : END SUBROUTINE pair_potential_williams_clean
1510 :
1511 : ! **************************************************************************************************
1512 : !> \brief Destroys the WILLIAMS potential type
1513 : !> \param willis ...
1514 : !> \author Teodoro Laino [teo] 11.2005
1515 : ! **************************************************************************************************
1516 525592 : SUBROUTINE pair_potential_williams_release(willis)
1517 : TYPE(williams_pot_type), POINTER :: willis
1518 :
1519 525592 : IF (ASSOCIATED(willis)) THEN
1520 3056 : DEALLOCATE (willis)
1521 : END IF
1522 525592 : NULLIFY (willis)
1523 525592 : END SUBROUTINE pair_potential_williams_release
1524 :
1525 : ! **************************************************************************************************
1526 : !> \brief Creates the GOODWIN potential type
1527 : !> \param goodwin ...
1528 : !> \author Teodoro Laino [teo] 11.2005
1529 : ! **************************************************************************************************
1530 0 : SUBROUTINE pair_potential_goodwin_create(goodwin)
1531 : TYPE(goodwin_pot_type), POINTER :: goodwin
1532 :
1533 0 : CPASSERT(.NOT. ASSOCIATED(goodwin))
1534 0 : ALLOCATE (goodwin)
1535 0 : CALL pair_potential_goodwin_clean(goodwin)
1536 0 : END SUBROUTINE pair_potential_goodwin_create
1537 :
1538 : ! **************************************************************************************************
1539 : !> \brief Copy two GOODWIN potential type
1540 : !> \param goodwin_source ...
1541 : !> \param goodwin_dest ...
1542 : !> \author Teodoro Laino [teo] 11.2005
1543 : ! **************************************************************************************************
1544 12454 : SUBROUTINE pair_potential_goodwin_copy(goodwin_source, goodwin_dest)
1545 : TYPE(goodwin_pot_type), POINTER :: goodwin_source, goodwin_dest
1546 :
1547 12454 : IF (.NOT. ASSOCIATED(goodwin_source)) RETURN
1548 0 : IF (ASSOCIATED(goodwin_dest)) CALL pair_potential_goodwin_release(goodwin_dest)
1549 0 : CALL pair_potential_goodwin_create(goodwin_dest)
1550 0 : goodwin_dest%vr0 = goodwin_source%vr0
1551 0 : goodwin_dest%d = goodwin_source%d
1552 0 : goodwin_dest%dc = goodwin_source%dc
1553 0 : goodwin_dest%m = goodwin_source%m
1554 0 : goodwin_dest%mc = goodwin_source%mc
1555 : END SUBROUTINE pair_potential_goodwin_copy
1556 :
1557 : ! **************************************************************************************************
1558 : !> \brief Creates the GOODWIN potential type
1559 : !> \param goodwin ...
1560 : !> \author Teodoro Laino [teo] 11.2005
1561 : ! **************************************************************************************************
1562 569749 : SUBROUTINE pair_potential_goodwin_clean(goodwin)
1563 : TYPE(goodwin_pot_type), POINTER :: goodwin
1564 :
1565 569749 : IF (.NOT. ASSOCIATED(goodwin)) RETURN
1566 0 : goodwin%vr0 = 0.0_dp
1567 0 : goodwin%d = 0.0_dp
1568 0 : goodwin%dc = 0.0_dp
1569 0 : goodwin%m = 0.0_dp
1570 0 : goodwin%mc = 0.0_dp
1571 : END SUBROUTINE pair_potential_goodwin_clean
1572 :
1573 : ! **************************************************************************************************
1574 : !> \brief Destroys the GOODWIN potential type
1575 : !> \param goodwin ...
1576 : !> \author Teodoro Laino [teo] 11.2005
1577 : ! **************************************************************************************************
1578 525590 : SUBROUTINE pair_potential_goodwin_release(goodwin)
1579 : TYPE(goodwin_pot_type), POINTER :: goodwin
1580 :
1581 525590 : IF (ASSOCIATED(goodwin)) THEN
1582 0 : DEALLOCATE (goodwin)
1583 : END IF
1584 525590 : NULLIFY (goodwin)
1585 525590 : END SUBROUTINE pair_potential_goodwin_release
1586 :
1587 : ! **************************************************************************************************
1588 : !> \brief Creates the EAM potential type
1589 : !> \param eam ...
1590 : !> \author Teodoro Laino [teo] 11.2005
1591 : ! **************************************************************************************************
1592 44 : SUBROUTINE pair_potential_eam_create(eam)
1593 : TYPE(eam_pot_type), POINTER :: eam
1594 :
1595 44 : CPASSERT(.NOT. ASSOCIATED(eam))
1596 44 : ALLOCATE (eam)
1597 : NULLIFY (eam%rho, eam%phi, eam%frho, eam%rhoval, eam%rval, &
1598 : eam%rhop, eam%phip, eam%frhop)
1599 44 : CALL pair_potential_eam_clean(eam)
1600 44 : END SUBROUTINE pair_potential_eam_create
1601 :
1602 : ! **************************************************************************************************
1603 : !> \brief Copy two EAM potential type
1604 : !> \param eam_source ...
1605 : !> \param eam_dest ...
1606 : !> \author Teodoro Laino [teo] 11.2005
1607 : ! **************************************************************************************************
1608 12454 : SUBROUTINE pair_potential_eam_copy(eam_source, eam_dest)
1609 : TYPE(eam_pot_type), POINTER :: eam_source, eam_dest
1610 :
1611 12454 : IF (.NOT. ASSOCIATED(eam_source)) RETURN
1612 24 : IF (ASSOCIATED(eam_dest)) CALL pair_potential_eam_release(eam_dest)
1613 24 : CALL pair_potential_eam_create(eam_dest)
1614 24 : eam_dest%eam_file_name = eam_source%eam_file_name
1615 24 : eam_dest%drar = eam_source%drar
1616 24 : eam_dest%drhoar = eam_source%drhoar
1617 24 : eam_dest%acutal = eam_source%acutal
1618 24 : eam_dest%npoints = eam_source%npoints
1619 : ! Allocate arrays with the proper size
1620 24 : CALL reallocate(eam_dest%rho, 1, eam_dest%npoints)
1621 24 : CALL reallocate(eam_dest%rhop, 1, eam_dest%npoints)
1622 24 : CALL reallocate(eam_dest%phi, 1, eam_dest%npoints)
1623 24 : CALL reallocate(eam_dest%phip, 1, eam_dest%npoints)
1624 24 : CALL reallocate(eam_dest%frho, 1, eam_dest%npoints)
1625 24 : CALL reallocate(eam_dest%frhop, 1, eam_dest%npoints)
1626 24 : CALL reallocate(eam_dest%rval, 1, eam_dest%npoints)
1627 24 : CALL reallocate(eam_dest%rhoval, 1, eam_dest%npoints)
1628 132024 : eam_dest%rho = eam_source%rho
1629 132024 : eam_dest%phi = eam_source%phi
1630 132024 : eam_dest%frho = eam_source%frho
1631 132024 : eam_dest%rhoval = eam_source%rhoval
1632 132024 : eam_dest%rval = eam_source%rval
1633 132024 : eam_dest%rhop = eam_source%rhop
1634 132024 : eam_dest%phip = eam_source%phip
1635 132024 : eam_dest%frhop = eam_source%frhop
1636 : END SUBROUTINE pair_potential_eam_copy
1637 :
1638 : ! **************************************************************************************************
1639 : !> \brief Creates the EAM potential type
1640 : !> \param eam ...
1641 : !> \author Teodoro Laino [teo] 11.2005
1642 : ! **************************************************************************************************
1643 569793 : SUBROUTINE pair_potential_eam_clean(eam)
1644 : TYPE(eam_pot_type), POINTER :: eam
1645 :
1646 569793 : IF (.NOT. ASSOCIATED(eam)) RETURN
1647 44 : eam%eam_file_name = 'NULL'
1648 44 : eam%drar = 0.0_dp
1649 44 : eam%drhoar = 0.0_dp
1650 44 : eam%acutal = 0.0_dp
1651 44 : eam%npoints = 0
1652 44 : CALL reallocate(eam%rho, 1, eam%npoints)
1653 44 : CALL reallocate(eam%rhop, 1, eam%npoints)
1654 44 : CALL reallocate(eam%phi, 1, eam%npoints)
1655 44 : CALL reallocate(eam%phip, 1, eam%npoints)
1656 44 : CALL reallocate(eam%frho, 1, eam%npoints)
1657 44 : CALL reallocate(eam%frhop, 1, eam%npoints)
1658 44 : CALL reallocate(eam%rval, 1, eam%npoints)
1659 44 : CALL reallocate(eam%rhoval, 1, eam%npoints)
1660 : END SUBROUTINE pair_potential_eam_clean
1661 :
1662 : ! **************************************************************************************************
1663 : !> \brief Destroys the EAM potential type
1664 : !> \param eam ...
1665 : !> \author Teodoro Laino [teo] 11.2005
1666 : ! **************************************************************************************************
1667 525590 : SUBROUTINE pair_potential_eam_release(eam)
1668 : TYPE(eam_pot_type), POINTER :: eam
1669 :
1670 525590 : IF (ASSOCIATED(eam)) THEN
1671 44 : IF (ASSOCIATED(eam%rho)) THEN
1672 44 : DEALLOCATE (eam%rho)
1673 : END IF
1674 44 : IF (ASSOCIATED(eam%rhop)) THEN
1675 44 : DEALLOCATE (eam%rhop)
1676 : END IF
1677 44 : IF (ASSOCIATED(eam%phi)) THEN
1678 44 : DEALLOCATE (eam%phi)
1679 : END IF
1680 44 : IF (ASSOCIATED(eam%phip)) THEN
1681 44 : DEALLOCATE (eam%phip)
1682 : END IF
1683 44 : IF (ASSOCIATED(eam%frho)) THEN
1684 44 : DEALLOCATE (eam%frho)
1685 : END IF
1686 44 : IF (ASSOCIATED(eam%frhop)) THEN
1687 44 : DEALLOCATE (eam%frhop)
1688 : END IF
1689 44 : IF (ASSOCIATED(eam%rval)) THEN
1690 44 : DEALLOCATE (eam%rval)
1691 : END IF
1692 44 : IF (ASSOCIATED(eam%rhoval)) THEN
1693 44 : DEALLOCATE (eam%rhoval)
1694 : END IF
1695 44 : DEALLOCATE (eam)
1696 : END IF
1697 525590 : END SUBROUTINE pair_potential_eam_release
1698 :
1699 : ! **************************************************************************************************
1700 : !> \brief Creates the ACE potential type
1701 : !> \param ace ...
1702 : !> \author
1703 : ! **************************************************************************************************
1704 36 : SUBROUTINE pair_potential_ace_create(ace)
1705 : TYPE(ace_pot_type), POINTER :: ace
1706 :
1707 36 : CPASSERT(.NOT. ASSOCIATED(ace))
1708 36 : ALLOCATE (ace)
1709 36 : END SUBROUTINE pair_potential_ace_create
1710 :
1711 : ! **************************************************************************************************
1712 : !> \brief Copy two ACE potential type
1713 : !> \param ace_source ...
1714 : !> \param ace_dest ...
1715 : !> \author
1716 : ! **************************************************************************************************
1717 12454 : SUBROUTINE pair_potential_ace_copy(ace_source, ace_dest)
1718 : TYPE(ace_pot_type), POINTER :: ace_source, ace_dest
1719 :
1720 12454 : IF (.NOT. ASSOCIATED(ace_source)) RETURN
1721 18 : NULLIFY (ace_dest)
1722 : IF (ASSOCIATED(ace_dest)) CALL pair_potential_ace_release(ace_dest)
1723 18 : CALL pair_potential_ace_create(ace_dest)
1724 18 : ace_dest = ace_source
1725 : END SUBROUTINE pair_potential_ace_copy
1726 :
1727 : ! **************************************************************************************************
1728 : !> \brief CLEAN the ACE potential type
1729 : !> \param ace ...
1730 : !> \author
1731 : ! **************************************************************************************************
1732 569749 : SUBROUTINE pair_potential_ace_clean(ace)
1733 : TYPE(ace_pot_type), POINTER :: ace
1734 :
1735 569749 : IF (.NOT. ASSOCIATED(ace)) RETURN
1736 0 : ace = ace_pot_type()
1737 : END SUBROUTINE pair_potential_ace_clean
1738 :
1739 : ! **************************************************************************************************
1740 : !> \brief Destroys the ACE potential type
1741 : !> \param ace ...
1742 : !> \author
1743 : ! **************************************************************************************************
1744 525590 : SUBROUTINE pair_potential_ace_release(ace)
1745 : TYPE(ace_pot_type), POINTER :: ace
1746 :
1747 525590 : IF (ASSOCIATED(ace)) THEN
1748 36 : DEALLOCATE (ace)
1749 : END IF
1750 525590 : END SUBROUTINE pair_potential_ace_release
1751 :
1752 : ! **************************************************************************************************
1753 : !> \brief Creates the DEEPMD potential type
1754 : !> \param deepmd ...
1755 : !> \author Yongbin Zhuang 07.2019
1756 : ! **************************************************************************************************
1757 12 : SUBROUTINE pair_potential_deepmd_create(deepmd)
1758 : TYPE(deepmd_pot_type), POINTER :: deepmd
1759 :
1760 12 : CPASSERT(.NOT. ASSOCIATED(deepmd))
1761 12 : ALLOCATE (deepmd)
1762 12 : END SUBROUTINE pair_potential_deepmd_create
1763 :
1764 : ! **************************************************************************************************
1765 : !> \brief Copy two DEEPMD potential type
1766 : !> \param deepmd_source ...
1767 : !> \param deepmd_dest ...
1768 : !> \author Yongbin Zhuang 07.2019
1769 : ! **************************************************************************************************
1770 12454 : SUBROUTINE pair_potential_deepmd_copy(deepmd_source, deepmd_dest)
1771 : TYPE(deepmd_pot_type), POINTER :: deepmd_source, deepmd_dest
1772 :
1773 12454 : IF (.NOT. ASSOCIATED(deepmd_source)) RETURN
1774 6 : NULLIFY (deepmd_dest)
1775 : IF (ASSOCIATED(deepmd_dest)) CALL pair_potential_deepmd_release(deepmd_dest)
1776 6 : CALL pair_potential_deepmd_create(deepmd_dest)
1777 6 : deepmd_dest = deepmd_source
1778 : END SUBROUTINE pair_potential_deepmd_copy
1779 :
1780 : ! **************************************************************************************************
1781 : !> \brief CLEAN the DEEPMD potential type
1782 : !> \param deepmd ...
1783 : !> \author Yongbin Zhuang 07.2019
1784 : ! **************************************************************************************************
1785 569749 : SUBROUTINE pair_potential_deepmd_clean(deepmd)
1786 : TYPE(deepmd_pot_type), POINTER :: deepmd
1787 :
1788 569749 : IF (.NOT. ASSOCIATED(deepmd)) RETURN
1789 0 : deepmd = deepmd_pot_type()
1790 : END SUBROUTINE pair_potential_deepmd_clean
1791 :
1792 : ! **************************************************************************************************
1793 : !> \brief Destroys the DEEPMD potential type
1794 : !> \param deepmd ...
1795 : !> \author Yongbin Zhuang 07.2019
1796 : ! **************************************************************************************************
1797 525590 : SUBROUTINE pair_potential_deepmd_release(deepmd)
1798 : TYPE(deepmd_pot_type), POINTER :: deepmd
1799 :
1800 525590 : IF (ASSOCIATED(deepmd)) THEN
1801 12 : DEALLOCATE (deepmd)
1802 : END IF
1803 525590 : END SUBROUTINE pair_potential_deepmd_release
1804 :
1805 : ! **************************************************************************************************
1806 : !> \brief Creates the NEQUIP potential type
1807 : !> \param nequip ...
1808 : !> \author Gabriele Tocci 2023
1809 : ! **************************************************************************************************
1810 24 : SUBROUTINE pair_potential_nequip_create(nequip)
1811 : TYPE(nequip_pot_type), POINTER :: nequip
1812 :
1813 24 : CPASSERT(.NOT. ASSOCIATED(nequip))
1814 24 : ALLOCATE (nequip)
1815 24 : END SUBROUTINE pair_potential_nequip_create
1816 :
1817 : ! **************************************************************************************************
1818 : !> \brief Copy two NEQUIP potential type
1819 : !> \param nequip_source ...
1820 : !> \param nequip_dest ...
1821 : !> \author Gabriele Tocci 2023
1822 : ! **************************************************************************************************
1823 12454 : SUBROUTINE pair_potential_nequip_copy(nequip_source, nequip_dest)
1824 : TYPE(nequip_pot_type), POINTER :: nequip_source, nequip_dest
1825 :
1826 12454 : IF (.NOT. ASSOCIATED(nequip_source)) RETURN
1827 12 : IF (ASSOCIATED(nequip_dest)) CALL pair_potential_nequip_release(nequip_dest)
1828 12 : CALL pair_potential_nequip_create(nequip_dest)
1829 12 : nequip_dest = nequip_source
1830 :
1831 : END SUBROUTINE pair_potential_nequip_copy
1832 :
1833 : ! **************************************************************************************************
1834 : !> \brief Creates the NEQUIP potential type
1835 : !> \param nequip ...
1836 : !> \author Gabriele Tocci 2023
1837 : ! **************************************************************************************************
1838 569749 : SUBROUTINE pair_potential_nequip_clean(nequip)
1839 : TYPE(nequip_pot_type), POINTER :: nequip
1840 :
1841 569749 : IF (.NOT. ASSOCIATED(nequip)) RETURN
1842 0 : nequip = nequip_pot_type()
1843 :
1844 : END SUBROUTINE pair_potential_nequip_clean
1845 :
1846 : ! **************************************************************************************************
1847 : !> \brief Destroys the NEQUIP potential type
1848 : !> \param nequip ...
1849 : !> \author Gabriele Tocci 2023
1850 : ! **************************************************************************************************
1851 525590 : SUBROUTINE pair_potential_nequip_release(nequip)
1852 : TYPE(nequip_pot_type), POINTER :: nequip
1853 :
1854 525590 : IF (ASSOCIATED(nequip)) THEN
1855 24 : DEALLOCATE (nequip)
1856 : END IF
1857 525590 : END SUBROUTINE pair_potential_nequip_release
1858 :
1859 : ! **************************************************************************************************
1860 : !> \brief Creates the BMHFT (TOSI-FUMI) potential type
1861 : !> \param ft ...
1862 : !> \author Teodoro Laino [teo] 11.2005
1863 : ! **************************************************************************************************
1864 24 : SUBROUTINE pair_potential_bmhft_create(ft)
1865 : TYPE(ft_pot_type), POINTER :: ft
1866 :
1867 24 : CPASSERT(.NOT. ASSOCIATED(ft))
1868 24 : ALLOCATE (ft)
1869 24 : CALL pair_potential_bmhft_clean(ft)
1870 24 : END SUBROUTINE pair_potential_bmhft_create
1871 :
1872 : ! **************************************************************************************************
1873 : !> \brief Copy two BMHFT (TOSI-FUMI) potential type
1874 : !> \param ft_source ...
1875 : !> \param ft_dest ...
1876 : !> \author Teodoro Laino [teo] 11.2005
1877 : ! **************************************************************************************************
1878 12454 : SUBROUTINE pair_potential_bmhft_copy(ft_source, ft_dest)
1879 : TYPE(ft_pot_type), POINTER :: ft_source, ft_dest
1880 :
1881 12454 : IF (.NOT. ASSOCIATED(ft_source)) RETURN
1882 12 : IF (ASSOCIATED(ft_dest)) CALL pair_potential_bmhft_release(ft_dest)
1883 12 : CALL pair_potential_bmhft_create(ft_dest)
1884 12 : ft_dest%A = ft_source%A
1885 12 : ft_dest%B = ft_source%B
1886 12 : ft_dest%C = ft_source%C
1887 12 : ft_dest%D = ft_source%D
1888 : END SUBROUTINE pair_potential_bmhft_copy
1889 :
1890 : ! **************************************************************************************************
1891 : !> \brief Creates the BMHFT (TOSI-FUMI) potential type
1892 : !> \param ft ...
1893 : !> \author Teodoro Laino [teo] 11.2005
1894 : ! **************************************************************************************************
1895 569773 : SUBROUTINE pair_potential_bmhft_clean(ft)
1896 : TYPE(ft_pot_type), POINTER :: ft
1897 :
1898 569773 : IF (.NOT. ASSOCIATED(ft)) RETURN
1899 24 : ft%A = 0.0_dp
1900 24 : ft%B = 0.0_dp
1901 24 : ft%C = 0.0_dp
1902 24 : ft%D = 0.0_dp
1903 : END SUBROUTINE pair_potential_bmhft_clean
1904 :
1905 : ! **************************************************************************************************
1906 : !> \brief Destroys the BMHFT potential type
1907 : !> \param ft ...
1908 : !> \author Teodoro Laino [teo] 11.2005
1909 : ! **************************************************************************************************
1910 525590 : SUBROUTINE pair_potential_bmhft_release(ft)
1911 : TYPE(ft_pot_type), POINTER :: ft
1912 :
1913 525590 : IF (ASSOCIATED(ft)) THEN
1914 24 : DEALLOCATE (ft)
1915 : END IF
1916 525590 : NULLIFY (ft)
1917 525590 : END SUBROUTINE pair_potential_bmhft_release
1918 :
1919 : ! **************************************************************************************************
1920 : !> \brief Creates the BMHFTD (damped TOSI-FUMI) potential type
1921 : !> \param ftd ...
1922 : !> \author Mathieu Salanne 05.2010
1923 : ! **************************************************************************************************
1924 132 : SUBROUTINE pair_potential_bmhftd_create(ftd)
1925 : TYPE(ftd_pot_type), POINTER :: ftd
1926 :
1927 132 : CPASSERT(.NOT. ASSOCIATED(ftd))
1928 528 : ALLOCATE (ftd)
1929 132 : CALL pair_potential_bmhftd_clean(ftd)
1930 132 : END SUBROUTINE pair_potential_bmhftd_create
1931 :
1932 : ! **************************************************************************************************
1933 : !> \brief Copy two BMHFTD (Damped TOSI-FUMI) potential type
1934 : !> \param ftd_source ...
1935 : !> \param ftd_dest ...
1936 : !> \author Mathieu Salanne 05.2010
1937 : ! **************************************************************************************************
1938 12454 : SUBROUTINE pair_potential_bmhftd_copy(ftd_source, ftd_dest)
1939 : TYPE(ftd_pot_type), POINTER :: ftd_source, ftd_dest
1940 :
1941 12454 : IF (.NOT. ASSOCIATED(ftd_source)) RETURN
1942 66 : IF (ASSOCIATED(ftd_dest)) CALL pair_potential_bmhftd_release(ftd_dest)
1943 66 : CALL pair_potential_bmhftd_create(ftd_dest)
1944 66 : ftd_dest%A = ftd_source%A
1945 66 : ftd_dest%B = ftd_source%B
1946 66 : ftd_dest%C = ftd_source%C
1947 66 : ftd_dest%D = ftd_source%D
1948 330 : ftd_dest%BD = ftd_source%BD
1949 : END SUBROUTINE pair_potential_bmhftd_copy
1950 :
1951 : ! **************************************************************************************************
1952 : !> \brief Cleans the BMHFTD (damped TOSI-FUMI) potential type
1953 : !> \param ftd ...
1954 : !> \author Mathieu Salanne
1955 : ! **************************************************************************************************
1956 569881 : SUBROUTINE pair_potential_bmhftd_clean(ftd)
1957 : TYPE(ftd_pot_type), POINTER :: ftd
1958 :
1959 569881 : IF (.NOT. ASSOCIATED(ftd)) RETURN
1960 132 : ftd%A = 0.0_dp
1961 132 : ftd%B = 0.0_dp
1962 132 : ftd%C = 0.0_dp
1963 132 : ftd%D = 0.0_dp
1964 396 : ftd%BD = 0.0_dp
1965 : END SUBROUTINE pair_potential_bmhftd_clean
1966 :
1967 : ! **************************************************************************************************
1968 : !> \brief Destroys the BMHFTD potential type
1969 : !> \param ftd ...
1970 : !> \author Mathieu Salanne 05.2010
1971 : ! **************************************************************************************************
1972 525590 : SUBROUTINE pair_potential_bmhftd_release(ftd)
1973 : TYPE(ftd_pot_type), POINTER :: ftd
1974 :
1975 525590 : IF (ASSOCIATED(ftd)) THEN
1976 132 : DEALLOCATE (ftd)
1977 : END IF
1978 525590 : NULLIFY (ftd)
1979 525590 : END SUBROUTINE pair_potential_bmhftd_release
1980 :
1981 : ! **************************************************************************************************
1982 : !> \brief Creates the IPBV potential type
1983 : !> \param ipbv ...
1984 : !> \author Teodoro Laino [teo] 11.2005
1985 : ! **************************************************************************************************
1986 96 : SUBROUTINE pair_potential_ipbv_create(ipbv)
1987 : TYPE(ipbv_pot_type), POINTER :: ipbv
1988 :
1989 96 : CPASSERT(.NOT. ASSOCIATED(ipbv))
1990 1536 : ALLOCATE (ipbv)
1991 96 : CALL pair_potential_ipbv_clean(ipbv)
1992 96 : END SUBROUTINE pair_potential_ipbv_create
1993 :
1994 : ! **************************************************************************************************
1995 : !> \brief Copy two IPBV potential type
1996 : !> \param ipbv_source ...
1997 : !> \param ipbv_dest ...
1998 : !> \author Teodoro Laino [teo] 11.2005
1999 : ! **************************************************************************************************
2000 12454 : SUBROUTINE pair_potential_ipbv_copy(ipbv_source, ipbv_dest)
2001 : TYPE(ipbv_pot_type), POINTER :: ipbv_source, ipbv_dest
2002 :
2003 12454 : IF (.NOT. ASSOCIATED(ipbv_source)) RETURN
2004 48 : IF (ASSOCIATED(ipbv_dest)) CALL pair_potential_ipbv_release(ipbv_dest)
2005 48 : CALL pair_potential_ipbv_create(ipbv_dest)
2006 1392 : ipbv_dest%a = ipbv_source%a
2007 48 : ipbv_dest%rcore = ipbv_source%rcore
2008 48 : ipbv_dest%b = ipbv_source%b
2009 48 : ipbv_dest%m = ipbv_source%m
2010 : END SUBROUTINE pair_potential_ipbv_copy
2011 :
2012 : ! **************************************************************************************************
2013 : !> \brief Creates the IPBV potential type
2014 : !> \param ipbv ...
2015 : !> \author Teodoro Laino [teo] 11.2005
2016 : ! **************************************************************************************************
2017 569845 : SUBROUTINE pair_potential_ipbv_clean(ipbv)
2018 : TYPE(ipbv_pot_type), POINTER :: ipbv
2019 :
2020 569845 : IF (.NOT. ASSOCIATED(ipbv)) RETURN
2021 1440 : ipbv%a = 0.0_dp
2022 96 : ipbv%rcore = 0.0_dp
2023 96 : ipbv%b = 0.0_dp
2024 96 : ipbv%m = 0.0_dp
2025 : END SUBROUTINE pair_potential_ipbv_clean
2026 :
2027 : ! **************************************************************************************************
2028 : !> \brief Destroys the IPBV potential type
2029 : !> \param ipbv ...
2030 : !> \author Teodoro Laino [teo] 11.2005
2031 : ! **************************************************************************************************
2032 525590 : SUBROUTINE pair_potential_ipbv_release(ipbv)
2033 : TYPE(ipbv_pot_type), POINTER :: ipbv
2034 :
2035 525590 : IF (ASSOCIATED(ipbv)) THEN
2036 96 : DEALLOCATE (ipbv)
2037 : END IF
2038 525590 : NULLIFY (ipbv)
2039 525590 : END SUBROUTINE pair_potential_ipbv_release
2040 :
2041 : ! **************************************************************************************************
2042 : !> \brief Creates the Buckingham 4 ranges potential type
2043 : !> \param buck4r ...
2044 : !> \author MI 10.2006
2045 : ! **************************************************************************************************
2046 506 : SUBROUTINE pair_potential_buck4r_create(buck4r)
2047 : TYPE(buck4ran_pot_type), POINTER :: buck4r
2048 :
2049 506 : CPASSERT(.NOT. ASSOCIATED(buck4r))
2050 12650 : ALLOCATE (buck4r)
2051 506 : CALL pair_potential_buck4r_clean(buck4r)
2052 506 : END SUBROUTINE pair_potential_buck4r_create
2053 :
2054 : ! **************************************************************************************************
2055 : !> \brief Copy two Buckingham 4 ranges potential type
2056 : !> \param buck4r_source ...
2057 : !> \param buck4r_dest ...
2058 : !> \author MI 10.2006
2059 : ! **************************************************************************************************
2060 12454 : SUBROUTINE pair_potential_buck4r_copy(buck4r_source, buck4r_dest)
2061 : TYPE(buck4ran_pot_type), POINTER :: buck4r_source, buck4r_dest
2062 :
2063 12454 : IF (.NOT. ASSOCIATED(buck4r_source)) RETURN
2064 254 : IF (ASSOCIATED(buck4r_dest)) CALL pair_potential_buck4r_release(buck4r_dest)
2065 254 : CALL pair_potential_buck4r_create(buck4r_dest)
2066 254 : buck4r_dest%a = buck4r_source%a
2067 254 : buck4r_dest%b = buck4r_source%b
2068 254 : buck4r_dest%c = buck4r_source%c
2069 254 : buck4r_dest%r1 = buck4r_source%r1
2070 254 : buck4r_dest%r2 = buck4r_source%r2
2071 254 : buck4r_dest%r3 = buck4r_source%r3
2072 5842 : buck4r_dest%poly1 = buck4r_source%poly1
2073 5842 : buck4r_dest%poly2 = buck4r_source%poly2
2074 254 : buck4r_dest%npoly1 = buck4r_source%npoly1
2075 254 : buck4r_dest%npoly2 = buck4r_source%npoly2
2076 : END SUBROUTINE pair_potential_buck4r_copy
2077 :
2078 : ! **************************************************************************************************
2079 : !> \brief Creates the Buckingham 4 ranges potential type
2080 : !> \param buck4r ...
2081 : !> \author MI 10.2006
2082 : ! **************************************************************************************************
2083 570255 : SUBROUTINE pair_potential_buck4r_clean(buck4r)
2084 : TYPE(buck4ran_pot_type), POINTER :: buck4r
2085 :
2086 570255 : IF (.NOT. ASSOCIATED(buck4r)) RETURN
2087 506 : buck4r%a = 0.0_dp
2088 506 : buck4r%b = 0.0_dp
2089 506 : buck4r%c = 0.0_dp
2090 506 : buck4r%r1 = 0.0_dp
2091 506 : buck4r%r2 = 0.0_dp
2092 506 : buck4r%r3 = 0.0_dp
2093 6072 : buck4r%poly1 = 0.0_dp
2094 506 : buck4r%npoly1 = 0
2095 6072 : buck4r%poly2 = 0.0_dp
2096 506 : buck4r%npoly2 = 0
2097 : END SUBROUTINE pair_potential_buck4r_clean
2098 :
2099 : ! **************************************************************************************************
2100 : !> \brief Destroys the Buckingham 4 ranges potential type
2101 : !> \param buck4r ...
2102 : !> \author MI 10.2006
2103 : ! **************************************************************************************************
2104 525590 : SUBROUTINE pair_potential_buck4r_release(buck4r)
2105 : TYPE(buck4ran_pot_type), POINTER :: buck4r
2106 :
2107 525590 : IF (ASSOCIATED(buck4r)) THEN
2108 506 : DEALLOCATE (buck4r)
2109 : END IF
2110 525590 : NULLIFY (buck4r)
2111 525590 : END SUBROUTINE pair_potential_buck4r_release
2112 :
2113 : ! **************************************************************************************************
2114 : !> \brief Creates the Buckingham plus Morse potential type
2115 : !> \param buckmo ...
2116 : !> \author MI 10.2006
2117 : ! **************************************************************************************************
2118 24 : SUBROUTINE pair_potential_buckmo_create(buckmo)
2119 : TYPE(buckmorse_pot_type), POINTER :: buckmo
2120 :
2121 24 : CPASSERT(.NOT. ASSOCIATED(buckmo))
2122 24 : ALLOCATE (buckmo)
2123 24 : CALL pair_potential_buckmo_clean(buckmo)
2124 24 : END SUBROUTINE pair_potential_buckmo_create
2125 :
2126 : ! **************************************************************************************************
2127 : !> \brief Copy two Buckingham plus Morse potential type
2128 : !> \param buckmo_source ...
2129 : !> \param buckmo_dest ...
2130 : !> \author MI 10.2006
2131 : ! **************************************************************************************************
2132 12454 : SUBROUTINE pair_potential_buckmo_copy(buckmo_source, buckmo_dest)
2133 : TYPE(buckmorse_pot_type), POINTER :: buckmo_source, buckmo_dest
2134 :
2135 12454 : IF (.NOT. ASSOCIATED(buckmo_source)) RETURN
2136 10 : IF (ASSOCIATED(buckmo_dest)) CALL pair_potential_buckmo_release(buckmo_dest)
2137 10 : CALL pair_potential_buckmo_create(buckmo_dest)
2138 10 : buckmo_dest%f0 = buckmo_source%f0
2139 10 : buckmo_dest%a1 = buckmo_source%a1
2140 10 : buckmo_dest%a2 = buckmo_source%a2
2141 10 : buckmo_dest%b1 = buckmo_source%b1
2142 10 : buckmo_dest%b2 = buckmo_source%b2
2143 10 : buckmo_dest%c = buckmo_source%c
2144 10 : buckmo_dest%d = buckmo_source%d
2145 10 : buckmo_dest%r0 = buckmo_source%r0
2146 10 : buckmo_dest%beta = buckmo_source%beta
2147 : END SUBROUTINE pair_potential_buckmo_copy
2148 :
2149 : ! **************************************************************************************************
2150 : !> \brief Creates the Buckingham plus Morse potential type
2151 : !> \param buckmo ...
2152 : !> \author MI 10.2006
2153 : ! **************************************************************************************************
2154 569773 : SUBROUTINE pair_potential_buckmo_clean(buckmo)
2155 : TYPE(buckmorse_pot_type), POINTER :: buckmo
2156 :
2157 569773 : IF (.NOT. ASSOCIATED(buckmo)) RETURN
2158 24 : buckmo%f0 = 0.0_dp
2159 24 : buckmo%a1 = 0.0_dp
2160 24 : buckmo%a2 = 0.0_dp
2161 24 : buckmo%b1 = 0.0_dp
2162 24 : buckmo%b2 = 0.0_dp
2163 24 : buckmo%c = 0.0_dp
2164 24 : buckmo%d = 0.0_dp
2165 24 : buckmo%r0 = 0.0_dp
2166 24 : buckmo%beta = 0.0_dp
2167 : END SUBROUTINE pair_potential_buckmo_clean
2168 :
2169 : ! **************************************************************************************************
2170 : !> \brief Destroys the Buckingham plus Morse potential type
2171 : !> \param buckmo ...
2172 : !> \author MI 10.2006
2173 : ! **************************************************************************************************
2174 525590 : SUBROUTINE pair_potential_buckmo_release(buckmo)
2175 : TYPE(buckmorse_pot_type), POINTER :: buckmo
2176 :
2177 525590 : IF (ASSOCIATED(buckmo)) THEN
2178 24 : DEALLOCATE (buckmo)
2179 : END IF
2180 525590 : NULLIFY (buckmo)
2181 525590 : END SUBROUTINE pair_potential_buckmo_release
2182 :
2183 : ! **************************************************************************************************
2184 : !> \brief Creates the Tersoff potential type
2185 : !> (Tersoff, J. PRB 39(8), 5566, 1989)
2186 : !> \param tersoff ...
2187 : ! **************************************************************************************************
2188 1564 : SUBROUTINE pair_potential_tersoff_create(tersoff)
2189 : TYPE(tersoff_pot_type), POINTER :: tersoff
2190 :
2191 1564 : CPASSERT(.NOT. ASSOCIATED(tersoff))
2192 1564 : ALLOCATE (tersoff)
2193 1564 : CALL pair_potential_tersoff_clean(tersoff)
2194 1564 : END SUBROUTINE pair_potential_tersoff_create
2195 :
2196 : ! **************************************************************************************************
2197 : !> \brief Copy two Tersoff potential type
2198 : !> (Tersoff, J. PRB 39(8), 5566, 1989)
2199 : !> \param tersoff_source ...
2200 : !> \param tersoff_dest ...
2201 : ! **************************************************************************************************
2202 12454 : SUBROUTINE pair_potential_tersoff_copy(tersoff_source, tersoff_dest)
2203 : TYPE(tersoff_pot_type), POINTER :: tersoff_source, tersoff_dest
2204 :
2205 12454 : IF (.NOT. ASSOCIATED(tersoff_source)) RETURN
2206 1522 : IF (ASSOCIATED(tersoff_dest)) CALL pair_potential_tersoff_release(tersoff_dest)
2207 1522 : CALL pair_potential_tersoff_create(tersoff_dest)
2208 1522 : tersoff_dest%A = tersoff_source%A
2209 1522 : tersoff_dest%B = tersoff_source%B
2210 1522 : tersoff_dest%lambda1 = tersoff_source%lambda1
2211 1522 : tersoff_dest%lambda2 = tersoff_source%lambda2
2212 1522 : tersoff_dest%alpha = tersoff_source%alpha
2213 1522 : tersoff_dest%beta = tersoff_source%beta
2214 1522 : tersoff_dest%n = tersoff_source%n
2215 1522 : tersoff_dest%c = tersoff_source%c
2216 1522 : tersoff_dest%d = tersoff_source%d
2217 1522 : tersoff_dest%h = tersoff_source%h
2218 1522 : tersoff_dest%lambda3 = tersoff_source%lambda3
2219 1522 : tersoff_dest%bigR = tersoff_source%bigR
2220 1522 : tersoff_dest%bigD = tersoff_source%bigD
2221 1522 : tersoff_dest%rcutsq = tersoff_source%rcutsq
2222 : END SUBROUTINE pair_potential_tersoff_copy
2223 :
2224 : ! **************************************************************************************************
2225 : !> \brief Creates the Tersoff potential type
2226 : !> (Tersoff, J. PRB 39(8), 5566, 1989)
2227 : !> \param tersoff ...
2228 : ! **************************************************************************************************
2229 571313 : SUBROUTINE pair_potential_tersoff_clean(tersoff)
2230 : TYPE(tersoff_pot_type), POINTER :: tersoff
2231 :
2232 571313 : IF (.NOT. ASSOCIATED(tersoff)) RETURN
2233 2970 : tersoff%A = 0.0_dp
2234 2970 : tersoff%B = 0.0_dp
2235 2970 : tersoff%lambda1 = 0.0_dp
2236 2970 : tersoff%lambda2 = 0.0_dp
2237 2970 : tersoff%alpha = 0.0_dp
2238 2970 : tersoff%beta = 0.0_dp
2239 2970 : tersoff%n = 0.0_dp
2240 2970 : tersoff%c = 0.0_dp
2241 2970 : tersoff%d = 0.0_dp
2242 2970 : tersoff%h = 0.0_dp
2243 2970 : tersoff%lambda3 = 0.0_dp
2244 2970 : tersoff%bigR = 0.0_dp
2245 2970 : tersoff%bigD = 0.0_dp
2246 2970 : tersoff%rcutsq = 0.0_dp
2247 : END SUBROUTINE pair_potential_tersoff_clean
2248 :
2249 : ! **************************************************************************************************
2250 : !> \brief Destroys the Tersoff
2251 : !> (Tersoff, J. PRB 39(8), 5566, 1989)
2252 : !> \param tersoff ...
2253 : ! **************************************************************************************************
2254 525590 : SUBROUTINE pair_potential_tersoff_release(tersoff)
2255 : TYPE(tersoff_pot_type), POINTER :: tersoff
2256 :
2257 525590 : IF (ASSOCIATED(tersoff)) THEN
2258 1564 : DEALLOCATE (tersoff)
2259 : END IF
2260 525590 : NULLIFY (tersoff)
2261 525590 : END SUBROUTINE pair_potential_tersoff_release
2262 :
2263 : ! **************************************************************************************************
2264 : !> \brief Creates the Siepmann-Sprik potential type
2265 : !> (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995)
2266 : !> \param siepmann ...
2267 : ! **************************************************************************************************
2268 10 : SUBROUTINE pair_potential_siepmann_create(siepmann)
2269 : TYPE(siepmann_pot_type), POINTER :: siepmann
2270 :
2271 10 : CPASSERT(.NOT. ASSOCIATED(siepmann))
2272 10 : ALLOCATE (siepmann)
2273 10 : CALL pair_potential_siepmann_clean(siepmann)
2274 10 : END SUBROUTINE pair_potential_siepmann_create
2275 : ! **************************************************************************************************
2276 : !> \brief Copy two Siepmann potential type
2277 : !> (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995)
2278 : !> \param siepmann_source ...
2279 : !> \param siepmann_dest ...
2280 : ! **************************************************************************************************
2281 12454 : SUBROUTINE pair_potential_siepmann_copy(siepmann_source, siepmann_dest)
2282 : TYPE(siepmann_pot_type), POINTER :: siepmann_source, siepmann_dest
2283 :
2284 12454 : IF (.NOT. ASSOCIATED(siepmann_source)) RETURN
2285 5 : IF (ASSOCIATED(siepmann_dest)) CALL pair_potential_siepmann_release(siepmann_dest)
2286 5 : CALL pair_potential_siepmann_create(siepmann_dest)
2287 5 : siepmann_dest%B = siepmann_source%B
2288 5 : siepmann_dest%D = siepmann_source%D
2289 5 : siepmann_dest%E = siepmann_source%E
2290 5 : siepmann_dest%F = siepmann_source%F
2291 5 : siepmann_dest%beta = siepmann_source%beta
2292 5 : siepmann_dest%rcutsq = siepmann_source%rcutsq
2293 5 : siepmann_dest%allow_oh_formation = siepmann_source%allow_oh_formation
2294 5 : siepmann_dest%allow_h3o_formation = siepmann_source%allow_h3o_formation
2295 5 : siepmann_dest%allow_o_formation = siepmann_source%allow_o_formation
2296 :
2297 : END SUBROUTINE pair_potential_siepmann_copy
2298 :
2299 : ! **************************************************************************************************
2300 : !> \brief Creates the Siepmann-Sprik potential type
2301 : !> (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995)
2302 : !> \param siepmann ...
2303 : ! **************************************************************************************************
2304 569759 : SUBROUTINE pair_potential_siepmann_clean(siepmann)
2305 : TYPE(siepmann_pot_type), POINTER :: siepmann
2306 :
2307 569759 : IF (.NOT. ASSOCIATED(siepmann)) RETURN
2308 10 : siepmann%B = 0.0_dp
2309 10 : siepmann%D = 0.0_dp
2310 10 : siepmann%E = 0.0_dp
2311 10 : siepmann%F = 0.0_dp
2312 10 : siepmann%beta = 0.0_dp
2313 10 : siepmann%rcutsq = 0.0_dp
2314 10 : siepmann%allow_oh_formation = .FALSE.
2315 10 : siepmann%allow_h3o_formation = .FALSE.
2316 10 : siepmann%allow_o_formation = .FALSE.
2317 :
2318 : END SUBROUTINE pair_potential_siepmann_clean
2319 :
2320 : ! **************************************************************************************************
2321 : !> \brief Destroys the Siepmann-Sprik potential
2322 : !> (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995)
2323 : !> \param siepmann ...
2324 : ! **************************************************************************************************
2325 525590 : SUBROUTINE pair_potential_siepmann_release(siepmann)
2326 : TYPE(siepmann_pot_type), POINTER :: siepmann
2327 :
2328 525590 : IF (ASSOCIATED(siepmann)) THEN
2329 10 : DEALLOCATE (siepmann)
2330 : END IF
2331 525590 : NULLIFY (siepmann)
2332 525590 : END SUBROUTINE pair_potential_siepmann_release
2333 :
2334 : ! **************************************************************************************************
2335 : !> \brief Creates the GAL19 potential type
2336 : !> (??)
2337 : !> \param gal ...
2338 : ! **************************************************************************************************
2339 2 : SUBROUTINE pair_potential_gal_create(gal)
2340 : TYPE(gal_pot_type), POINTER :: gal
2341 :
2342 2 : CPASSERT(.NOT. ASSOCIATED(gal))
2343 2 : ALLOCATE (gal)
2344 2 : CALL pair_potential_gal_clean(gal)
2345 2 : END SUBROUTINE pair_potential_gal_create
2346 :
2347 : ! **************************************************************************************************
2348 : !> \brief Copy two GAL potential type
2349 : !> (??)
2350 : !> \param gal_source ...
2351 : !> \param gal_dest ...
2352 : ! **************************************************************************************************
2353 12454 : SUBROUTINE pair_potential_gal_copy(gal_source, gal_dest)
2354 : TYPE(gal_pot_type), POINTER :: gal_source, gal_dest
2355 :
2356 12454 : IF (.NOT. ASSOCIATED(gal_source)) RETURN
2357 1 : IF (ASSOCIATED(gal_dest)) CALL pair_potential_gal_release(gal_dest)
2358 1 : CALL pair_potential_gal_create(gal_dest)
2359 1 : gal_dest%met1 = gal_source%met1
2360 1 : gal_dest%met2 = gal_source%met2
2361 1 : gal_dest%epsilon = gal_source%epsilon
2362 1 : gal_dest%bxy = gal_source%bxy
2363 1 : gal_dest%bz = gal_source%bz
2364 1 : gal_dest%r1 = gal_source%r1
2365 1 : gal_dest%r2 = gal_source%r2
2366 1 : gal_dest%a1 = gal_source%a1
2367 1 : gal_dest%a2 = gal_source%a2
2368 1 : gal_dest%a3 = gal_source%a3
2369 1 : gal_dest%a4 = gal_source%a4
2370 1 : gal_dest%a = gal_source%a
2371 1 : gal_dest%b = gal_source%b
2372 1 : gal_dest%c = gal_source%c
2373 3 : ALLOCATE (gal_dest%gcn(SIZE(gal_source%gcn)))
2374 1741 : gal_dest%gcn = gal_source%gcn
2375 1 : gal_dest%express = gal_source%express
2376 1 : gal_dest%rcutsq = gal_source%rcutsq
2377 :
2378 : END SUBROUTINE pair_potential_gal_copy
2379 :
2380 : ! **************************************************************************************************
2381 : !> \brief Creates the GAL19 potential type
2382 : !> (??)
2383 : !> \param gal ...
2384 : ! **************************************************************************************************
2385 569751 : SUBROUTINE pair_potential_gal_clean(gal)
2386 : TYPE(gal_pot_type), POINTER :: gal
2387 :
2388 569751 : IF (.NOT. ASSOCIATED(gal)) RETURN
2389 2 : gal%epsilon = 0.0_dp
2390 2 : gal%bxy = 0.0_dp
2391 2 : gal%bz = 0.0_dp
2392 2 : gal%r1 = 0.0_dp
2393 2 : gal%r2 = 0.0_dp
2394 2 : gal%a1 = 0.0_dp
2395 2 : gal%a2 = 0.0_dp
2396 2 : gal%a3 = 0.0_dp
2397 2 : gal%a4 = 0.0_dp
2398 2 : gal%a = 0.0_dp
2399 2 : gal%b = 0.0_dp
2400 2 : gal%c = 0.0_dp
2401 2 : gal%rcutsq = 0.0_dp
2402 2 : gal%express = .FALSE.
2403 :
2404 : END SUBROUTINE pair_potential_gal_clean
2405 :
2406 : ! **************************************************************************************************
2407 : !> \brief Destroys the GAL19 potential
2408 : !> (??)
2409 : !> \param gal ...
2410 : ! **************************************************************************************************
2411 525590 : SUBROUTINE pair_potential_gal_release(gal)
2412 : TYPE(gal_pot_type), POINTER :: gal
2413 :
2414 525590 : IF (ASSOCIATED(gal)) THEN
2415 2 : DEALLOCATE (gal%gcn)
2416 2 : DEALLOCATE (gal)
2417 : END IF
2418 525590 : NULLIFY (gal)
2419 525590 : END SUBROUTINE pair_potential_gal_release
2420 :
2421 : ! **************************************************************************************************
2422 : !> \brief Creates the GAL21 potential type
2423 : !> (??)
2424 : !> \param gal21 ...
2425 : ! **************************************************************************************************
2426 2 : SUBROUTINE pair_potential_gal21_create(gal21)
2427 : TYPE(gal21_pot_type), POINTER :: gal21
2428 :
2429 2 : CPASSERT(.NOT. ASSOCIATED(gal21))
2430 2 : ALLOCATE (gal21)
2431 2 : CALL pair_potential_gal21_clean(gal21)
2432 2 : END SUBROUTINE pair_potential_gal21_create
2433 :
2434 : ! **************************************************************************************************
2435 : !> \brief Copy two GAL21 potential type
2436 : !> (??)
2437 : !> \param gal21_source ...
2438 : !> \param gal21_dest ...
2439 : ! **************************************************************************************************
2440 12454 : SUBROUTINE pair_potential_gal21_copy(gal21_source, gal21_dest)
2441 : TYPE(gal21_pot_type), POINTER :: gal21_source, gal21_dest
2442 :
2443 12454 : IF (.NOT. ASSOCIATED(gal21_source)) RETURN
2444 1 : IF (ASSOCIATED(gal21_dest)) CALL pair_potential_gal21_release(gal21_dest)
2445 1 : CALL pair_potential_gal21_create(gal21_dest)
2446 1 : gal21_dest%met1 = gal21_source%met1
2447 1 : gal21_dest%met2 = gal21_source%met2
2448 1 : gal21_dest%epsilon1 = gal21_source%epsilon1
2449 1 : gal21_dest%epsilon2 = gal21_source%epsilon2
2450 1 : gal21_dest%epsilon3 = gal21_source%epsilon3
2451 1 : gal21_dest%bxy1 = gal21_source%bxy1
2452 1 : gal21_dest%bxy2 = gal21_source%bxy2
2453 1 : gal21_dest%bz1 = gal21_source%bz1
2454 1 : gal21_dest%bz2 = gal21_source%bz2
2455 1 : gal21_dest%r1 = gal21_source%r1
2456 1 : gal21_dest%r2 = gal21_source%r2
2457 1 : gal21_dest%a11 = gal21_source%a11
2458 1 : gal21_dest%a12 = gal21_source%a12
2459 1 : gal21_dest%a13 = gal21_source%a13
2460 1 : gal21_dest%a21 = gal21_source%a21
2461 1 : gal21_dest%a22 = gal21_source%a22
2462 1 : gal21_dest%a23 = gal21_source%a23
2463 1 : gal21_dest%a31 = gal21_source%a31
2464 1 : gal21_dest%a32 = gal21_source%a32
2465 1 : gal21_dest%a33 = gal21_source%a33
2466 1 : gal21_dest%a41 = gal21_source%a41
2467 1 : gal21_dest%a42 = gal21_source%a42
2468 1 : gal21_dest%a43 = gal21_source%a43
2469 1 : gal21_dest%AO1 = gal21_source%AO1
2470 1 : gal21_dest%AO2 = gal21_source%AO2
2471 1 : gal21_dest%BO1 = gal21_source%BO1
2472 1 : gal21_dest%BO2 = gal21_source%BO2
2473 1 : gal21_dest%c = gal21_source%c
2474 1 : gal21_dest%AH1 = gal21_source%AH1
2475 1 : gal21_dest%AH2 = gal21_source%AH2
2476 1 : gal21_dest%BH1 = gal21_source%BH1
2477 1 : gal21_dest%BH2 = gal21_source%BH2
2478 3 : ALLOCATE (gal21_dest%gcn(SIZE(gal21_source%gcn)))
2479 1741 : gal21_dest%gcn = gal21_source%gcn
2480 1 : gal21_dest%express = gal21_source%express
2481 1 : gal21_dest%rcutsq = gal21_source%rcutsq
2482 :
2483 : END SUBROUTINE pair_potential_gal21_copy
2484 :
2485 : ! **************************************************************************************************
2486 : !> \brief Creates the GAL21 potential type
2487 : !> (??)
2488 : !> \param gal21 ...
2489 : ! **************************************************************************************************
2490 569751 : SUBROUTINE pair_potential_gal21_clean(gal21)
2491 : TYPE(gal21_pot_type), POINTER :: gal21
2492 :
2493 569751 : IF (.NOT. ASSOCIATED(gal21)) RETURN
2494 2 : gal21%epsilon1 = 0.0_dp
2495 2 : gal21%epsilon2 = 0.0_dp
2496 2 : gal21%epsilon3 = 0.0_dp
2497 2 : gal21%bxy1 = 0.0_dp
2498 2 : gal21%bxy2 = 0.0_dp
2499 2 : gal21%bz1 = 0.0_dp
2500 2 : gal21%bz2 = 0.0_dp
2501 2 : gal21%r1 = 0.0_dp
2502 2 : gal21%r2 = 0.0_dp
2503 2 : gal21%a11 = 0.0_dp
2504 2 : gal21%a12 = 0.0_dp
2505 2 : gal21%a13 = 0.0_dp
2506 2 : gal21%a21 = 0.0_dp
2507 2 : gal21%a22 = 0.0_dp
2508 2 : gal21%a23 = 0.0_dp
2509 2 : gal21%a31 = 0.0_dp
2510 2 : gal21%a32 = 0.0_dp
2511 2 : gal21%a33 = 0.0_dp
2512 2 : gal21%a41 = 0.0_dp
2513 2 : gal21%a42 = 0.0_dp
2514 2 : gal21%a43 = 0.0_dp
2515 2 : gal21%AO1 = 0.0_dp
2516 2 : gal21%AO2 = 0.0_dp
2517 2 : gal21%BO1 = 0.0_dp
2518 2 : gal21%BO2 = 0.0_dp
2519 2 : gal21%c = 0.0_dp
2520 2 : gal21%AH1 = 0.0_dp
2521 2 : gal21%AH2 = 0.0_dp
2522 2 : gal21%BH1 = 0.0_dp
2523 2 : gal21%BH2 = 0.0_dp
2524 2 : gal21%rcutsq = 0.0_dp
2525 2 : gal21%express = .FALSE.
2526 :
2527 : END SUBROUTINE pair_potential_gal21_clean
2528 :
2529 : ! **************************************************************************************************
2530 : !> \brief Destroys the GAL21 potential
2531 : !> (??)
2532 : !> \param gal21 ...
2533 : ! **************************************************************************************************
2534 525590 : SUBROUTINE pair_potential_gal21_release(gal21)
2535 : TYPE(gal21_pot_type), POINTER :: gal21
2536 :
2537 525590 : IF (ASSOCIATED(gal21)) THEN
2538 2 : DEALLOCATE (gal21%gcn)
2539 2 : DEALLOCATE (gal21)
2540 : END IF
2541 525590 : NULLIFY (gal21)
2542 525590 : END SUBROUTINE pair_potential_gal21_release
2543 :
2544 : ! **************************************************************************************************
2545 : !> \brief Creates the TABPOT potential type
2546 : !> \param tab ...
2547 : !> \author Alex Mironenko, Da Teng 2019-2022
2548 : ! **************************************************************************************************
2549 48 : SUBROUTINE pair_potential_tab_create(tab)
2550 : TYPE(tab_pot_type), POINTER :: tab
2551 :
2552 48 : CPASSERT(.NOT. ASSOCIATED(tab))
2553 48 : ALLOCATE (tab)
2554 : NULLIFY (tab%r, tab%e, tab%f)
2555 48 : CALL pair_potential_tab_clean(tab)
2556 48 : END SUBROUTINE pair_potential_tab_create
2557 :
2558 : ! **************************************************************************************************
2559 : !> \brief Copy two TABPOT potential type
2560 : !> \param tab_source ...
2561 : !> \param tab_dest ...
2562 : ! **************************************************************************************************
2563 12454 : SUBROUTINE pair_potential_tab_copy(tab_source, tab_dest)
2564 : TYPE(tab_pot_type), POINTER :: tab_source, tab_dest
2565 :
2566 12454 : IF (.NOT. ASSOCIATED(tab_source)) RETURN
2567 24 : IF (ASSOCIATED(tab_dest)) CALL pair_potential_tab_release(tab_dest)
2568 24 : CALL pair_potential_tab_create(tab_dest)
2569 24 : tab_dest%tabpot_file_name = tab_source%tabpot_file_name
2570 24 : tab_dest%dr = tab_source%dr
2571 24 : tab_dest%rcut = tab_source%rcut
2572 24 : tab_dest%npoints = tab_source%npoints
2573 24 : tab_dest%index = tab_source%index
2574 : ! Allocate arrays with the proper size
2575 24 : CALL reallocate(tab_dest%r, 1, tab_dest%npoints)
2576 24 : CALL reallocate(tab_dest%e, 1, tab_dest%npoints)
2577 24 : CALL reallocate(tab_dest%f, 1, tab_dest%npoints)
2578 43800 : tab_dest%r = tab_source%r
2579 43800 : tab_dest%e = tab_source%e
2580 43800 : tab_dest%f = tab_source%f
2581 : END SUBROUTINE pair_potential_tab_copy
2582 :
2583 : ! **************************************************************************************************
2584 : !> \brief Creates the TABPOT potential type
2585 : !> \param tab ...
2586 : ! **************************************************************************************************
2587 569797 : SUBROUTINE pair_potential_tab_clean(tab)
2588 : TYPE(tab_pot_type), POINTER :: tab
2589 :
2590 569797 : IF (.NOT. ASSOCIATED(tab)) RETURN
2591 48 : tab%tabpot_file_name = 'NULL'
2592 48 : tab%dr = 0.0_dp
2593 48 : tab%rcut = 0.0_dp
2594 48 : tab%npoints = 0
2595 48 : tab%index = 0
2596 48 : CALL reallocate(tab%r, 1, tab%npoints)
2597 48 : CALL reallocate(tab%e, 1, tab%npoints)
2598 48 : CALL reallocate(tab%f, 1, tab%npoints)
2599 :
2600 : END SUBROUTINE pair_potential_tab_clean
2601 :
2602 : ! **************************************************************************************************
2603 : !> \brief Destroys the TABPOT potential type
2604 : !> \param tab ...
2605 : ! **************************************************************************************************
2606 525590 : SUBROUTINE pair_potential_tab_release(tab)
2607 : TYPE(tab_pot_type), POINTER :: tab
2608 :
2609 525590 : IF (ASSOCIATED(tab)) THEN
2610 48 : IF (ASSOCIATED(tab%r)) THEN
2611 48 : DEALLOCATE (tab%r)
2612 : END IF
2613 48 : IF (ASSOCIATED(tab%e)) THEN
2614 48 : DEALLOCATE (tab%e)
2615 : END IF
2616 48 : IF (ASSOCIATED(tab%f)) THEN
2617 48 : DEALLOCATE (tab%f)
2618 : END IF
2619 48 : DEALLOCATE (tab)
2620 : END IF
2621 525590 : END SUBROUTINE pair_potential_tab_release
2622 :
2623 0 : END MODULE pair_potential_types
2624 :
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