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 : mace_type = 22
59 :
60 : INTEGER, PUBLIC, PARAMETER, DIMENSION(22) :: list_pot = [nn_type, &
61 : lj_type, &
62 : lj_charmm_type, &
63 : ft_type, &
64 : wl_type, &
65 : gw_type, &
66 : ip_type, &
67 : ea_type, &
68 : b4_type, &
69 : bm_type, &
70 : gp_type, &
71 : tersoff_type, &
72 : ftd_type, &
73 : siepmann_type, &
74 : gal_type, &
75 : nequip_type, &
76 : allegro_type, &
77 : gal21_type, &
78 : tab_type, &
79 : deepmd_type, &
80 : ace_type, &
81 : mace_type]
82 :
83 : ! Shell model
84 : INTEGER, PUBLIC, PARAMETER :: nosh_nosh = 0, &
85 : nosh_sh = 1, &
86 : sh_sh = 2
87 :
88 : INTEGER, PUBLIC, PARAMETER, DIMENSION(3) :: list_sh_type = [nosh_nosh, nosh_sh, sh_sh]
89 :
90 : ! Single Spline generation info
91 : REAL(KIND=dp), PARAMETER, PUBLIC :: not_initialized = -HUGE(0.0_dp)
92 : INTEGER, PARAMETER, DIMENSION(2), PUBLIC :: do_potential_single_allocation = [lj_type, lj_charmm_type]
93 : INTEGER, PARAMETER, DIMENSION(2), PUBLIC :: no_potential_single_allocation = [-HUGE(0), -HUGE(0)]
94 : INTEGER, DIMENSION(2), PUBLIC :: potential_single_allocation
95 :
96 : PUBLIC :: pair_potential_reallocate
97 :
98 : PUBLIC :: pair_potential_single_copy, &
99 : pair_potential_single_add, &
100 : pair_potential_single_clean, &
101 : pair_potential_single_type
102 :
103 : PUBLIC :: pair_potential_pp_create, &
104 : pair_potential_pp_release, &
105 : pair_potential_pp_type
106 :
107 : PUBLIC :: pair_potential_p_type, &
108 : pair_potential_p_release
109 :
110 : PUBLIC :: ft_pot_type, &
111 : ipbv_pot_type, &
112 : eam_pot_type, &
113 : nequip_pot_type, &
114 : deepmd_pot_type, &
115 : ace_pot_type, &
116 : tersoff_pot_type, &
117 : siepmann_pot_type, &
118 : gal_pot_type, &
119 : gal21_pot_type, &
120 : tab_pot_type
121 :
122 : PUBLIC :: pair_potential_lj_create
123 : PUBLIC :: compare_pot
124 :
125 : ! **************************************************************************************************
126 : TYPE ipbv_pot_type
127 : REAL(KIND=dp), DIMENSION(2:15) :: a = 0.0_dp
128 : REAL(KIND=dp) :: rcore = 0.0_dp
129 : REAL(KIND=dp) :: m = 0.0_dp
130 : REAL(KIND=dp) :: b = 0.0_dp
131 : END TYPE ipbv_pot_type
132 :
133 : ! **************************************************************************************************
134 : TYPE lj_pot_type
135 : REAL(KIND=dp) :: epsilon = 0.0_dp
136 : REAL(KIND=dp) :: sigma6 = 0.0_dp
137 : REAL(KIND=dp) :: sigma12 = 0.0_dp
138 : END TYPE Lj_pot_type
139 :
140 : ! **************************************************************************************************
141 : TYPE ft_pot_type
142 : REAL(KIND=dp) :: A = 0.0_dp
143 : REAL(KIND=dp) :: B = 0.0_dp
144 : REAL(KIND=dp) :: C = 0.0_dp
145 : REAL(KIND=dp) :: D = 0.0_dp
146 : END TYPE ft_pot_type
147 :
148 : ! **************************************************************************************************
149 : TYPE ftd_pot_type
150 : REAL(KIND=dp) :: A = 0.0_dp
151 : REAL(KIND=dp) :: B = 0.0_dp
152 : REAL(KIND=dp) :: C = 0.0_dp
153 : REAL(KIND=dp) :: D = 0.0_dp
154 : REAL(KIND=dp), DIMENSION(2) :: BD = 0.0_dp
155 : END TYPE ftd_pot_type
156 :
157 : ! **************************************************************************************************
158 : TYPE williams_pot_type
159 : REAL(KIND=dp) :: a = 0.0_dp
160 : REAL(KIND=dp) :: b = 0.0_dp
161 : REAL(KIND=dp) :: c = 0.0_dp
162 : END TYPE williams_pot_type
163 :
164 : ! **************************************************************************************************
165 : TYPE goodwin_pot_type
166 : REAL(KIND=dp) :: vr0 = 0.0_dp
167 : REAL(KIND=dp) :: m = 0.0_dp, mc = 0.0_dp
168 : REAL(KIND=dp) :: d = 0.0_dp, dc = 0.0_dp
169 : END TYPE goodwin_pot_type
170 :
171 : ! **************************************************************************************************
172 : TYPE eam_pot_type
173 : CHARACTER(LEN=default_path_length) :: eam_file_name = ""
174 : INTEGER :: npoints = 0
175 : REAL(KIND=dp) :: drar = 0.0_dp, drhoar = 0.0_dp, acutal = 0.0_dp
176 : REAL(KIND=dp), POINTER, DIMENSION(:) :: rho => NULL(), phi => NULL(), frho => NULL(), rhoval => NULL(), rval => NULL()
177 : REAL(KIND=dp), POINTER, DIMENSION(:) :: rhop => NULL(), phip => NULL(), frhop => NULL()
178 : END TYPE eam_pot_type
179 :
180 : ! **************************************************************************************************
181 : TYPE ace_pot_type
182 : CHARACTER(LEN=default_path_length) :: ace_file_name = 'NULL'
183 : INTEGER :: atom_ace_type = 0
184 : TYPE(ace_model_type) :: model = ace_model_type()
185 : END TYPE ace_pot_type
186 :
187 : ! **************************************************************************************************
188 : TYPE deepmd_pot_type
189 : CHARACTER(LEN=default_path_length) :: deepmd_file_name = 'NULL'
190 : INTEGER :: atom_deepmd_type = 0
191 : END TYPE deepmd_pot_type
192 :
193 : ! **************************************************************************************************
194 : TYPE nequip_pot_type
195 : CHARACTER(LEN=default_path_length) :: pot_file_name = 'NULL', &
196 : unit_length = 'NULL', unit_forces = 'NULL', &
197 : unit_energy = 'NULL'
198 : CHARACTER(LEN=100), DIMENSION(:), ALLOCATABLE :: type_names_torch
199 : REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: cutoff_matrix
200 : INTEGER :: num_types = 0
201 : REAL(KIND=dp) :: rcutsq = 0.0_dp, unit_length_val = 1.0_dp, &
202 : unit_forces_val = 1.0_dp, unit_energy_val = 1.0_dp
203 : LOGICAL :: mixed_precision = .FALSE.
204 : END TYPE nequip_pot_type
205 :
206 : ! **************************************************************************************************
207 : TYPE buck4ran_pot_type
208 : REAL(KIND=dp) :: a = 0.0_dp
209 : REAL(KIND=dp) :: b = 0.0_dp
210 : REAL(KIND=dp) :: c = 0.0_dp
211 : REAL(KIND=dp) :: r1 = 0.0_dp
212 : REAL(KIND=dp) :: r2 = 0.0_dp
213 : REAL(KIND=dp) :: r3 = 0.0_dp
214 : INTEGER :: npoly1 = 0, npoly2 = 0
215 : REAL(KIND=dp), DIMENSION(0:10) :: poly1 = 0.0_dp
216 : REAL(KIND=dp), DIMENSION(0:10) :: poly2 = 0.0_dp
217 : END TYPE buck4ran_pot_type
218 :
219 : ! **************************************************************************************************
220 : TYPE buckmorse_pot_type
221 : REAL(KIND=dp) :: f0 = 0.0_dp
222 : REAL(KIND=dp) :: a1 = 0.0_dp
223 : REAL(KIND=dp) :: a2 = 0.0_dp
224 : REAL(KIND=dp) :: b1 = 0.0_dp
225 : REAL(KIND=dp) :: b2 = 0.0_dp
226 : REAL(KIND=dp) :: c = 0.0_dp
227 : REAL(KIND=dp) :: d = 0.0_dp
228 : REAL(KIND=dp) :: r0 = 0.0_dp
229 : REAL(KIND=dp) :: beta = 0.0_dp
230 : END TYPE buckmorse_pot_type
231 :
232 : ! **************************************************************************************************
233 : TYPE gp_pot_type
234 : INTEGER :: myid = 0
235 : CHARACTER(LEN=default_path_length) :: potential = ""
236 : CHARACTER(LEN=default_string_length), &
237 : ALLOCATABLE, DIMENSION(:) :: parameters
238 : CHARACTER(LEN=default_string_length) :: variables = ""
239 : REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: values
240 : END TYPE gp_pot_type
241 :
242 : ! **************************************************************************************************
243 : TYPE tersoff_pot_type
244 : ! Get this stuff from the PRB V38, N14 9902 (1988) by Tersoff
245 : REAL(KIND=dp) :: A = 0.0_dp
246 : REAL(KIND=dp) :: B = 0.0_dp
247 : REAL(KIND=dp) :: lambda1 = 0.0_dp
248 : REAL(KIND=dp) :: lambda2 = 0.0_dp
249 : REAL(KIND=dp) :: alpha = 0.0_dp
250 : REAL(KIND=dp) :: beta = 0.0_dp
251 : REAL(KIND=dp) :: n = 0.0_dp
252 : REAL(KIND=dp) :: c = 0.0_dp
253 : REAL(KIND=dp) :: d = 0.0_dp
254 : REAL(KIND=dp) :: h = 0.0_dp
255 : REAL(KIND=dp) :: lambda3 = 0.0_dp
256 : REAL(KIND=dp) :: bigR = 0.0_dp ! Used to be R = Rij + D
257 : REAL(KIND=dp) :: bigD = 0.0_dp ! Used to be D = Rij - D
258 : REAL(KIND=dp) :: rcutsq = 0.0_dp ! Always set to (bigR+bigD)^2
259 : END TYPE tersoff_pot_type
260 :
261 : ! **************************************************************************************************
262 : TYPE siepmann_pot_type
263 : REAL(KIND=dp) :: B = 0.0_dp
264 : REAL(KIND=dp) :: D = 0.0_dp
265 : REAL(KIND=dp) :: E = 0.0_dp
266 : REAL(KIND=dp) :: F = 0.0_dp
267 : REAL(KIND=dp) :: beta = 0.0_dp
268 : REAL(KIND=dp) :: rcutsq = 0.0_dp
269 : LOGICAL :: allow_oh_formation = .FALSE.
270 : LOGICAL :: allow_h3o_formation = .FALSE.
271 : LOGICAL :: allow_o_formation = .FALSE.
272 : END TYPE siepmann_pot_type
273 :
274 : ! **************************************************************************************************
275 : TYPE gal_pot_type
276 : CHARACTER(LEN=2) :: met1 = ""
277 : CHARACTER(LEN=2) :: met2 = ""
278 : REAL(KIND=dp) :: epsilon = 0.0_dp
279 : REAL(KIND=dp) :: bxy = 0.0_dp
280 : REAL(KIND=dp) :: bz = 0.0_dp
281 : REAL(KIND=dp) :: r1 = 0.0_dp
282 : REAL(KIND=dp) :: r2 = 0.0_dp
283 : REAL(KIND=dp) :: a1 = 0.0_dp
284 : REAL(KIND=dp) :: a2 = 0.0_dp
285 : REAL(KIND=dp) :: a3 = 0.0_dp
286 : REAL(KIND=dp) :: a4 = 0.0_dp
287 : REAL(KIND=dp) :: a = 0.0_dp
288 : REAL(KIND=dp) :: b = 0.0_dp
289 : REAL(KIND=dp) :: c = 0.0_dp
290 : REAL(KIND=dp), POINTER, DIMENSION(:) :: gcn => NULL()
291 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: n_vectors
292 : REAL(KIND=dp) :: rcutsq = 0.0_dp
293 : LOGICAL :: express = .FALSE.
294 : END TYPE gal_pot_type
295 :
296 : ! **************************************************************************************************
297 :
298 : TYPE gal21_pot_type
299 : CHARACTER(LEN=2) :: met1 = ""
300 : CHARACTER(LEN=2) :: met2 = ""
301 : REAL(KIND=dp) :: epsilon1 = 0.0_dp
302 : REAL(KIND=dp) :: epsilon2 = 0.0_dp
303 : REAL(KIND=dp) :: epsilon3 = 0.0_dp
304 : REAL(KIND=dp) :: bxy1 = 0.0_dp
305 : REAL(KIND=dp) :: bxy2 = 0.0_dp
306 : REAL(KIND=dp) :: bz1 = 0.0_dp
307 : REAL(KIND=dp) :: bz2 = 0.0_dp
308 : REAL(KIND=dp) :: r1 = 0.0_dp
309 : REAL(KIND=dp) :: r2 = 0.0_dp
310 : REAL(KIND=dp) :: a11 = 0.0_dp
311 : REAL(KIND=dp) :: a12 = 0.0_dp
312 : REAL(KIND=dp) :: a13 = 0.0_dp
313 : REAL(KIND=dp) :: a21 = 0.0_dp
314 : REAL(KIND=dp) :: a22 = 0.0_dp
315 : REAL(KIND=dp) :: a23 = 0.0_dp
316 : REAL(KIND=dp) :: a31 = 0.0_dp
317 : REAL(KIND=dp) :: a32 = 0.0_dp
318 : REAL(KIND=dp) :: a33 = 0.0_dp
319 : REAL(KIND=dp) :: a41 = 0.0_dp
320 : REAL(KIND=dp) :: a42 = 0.0_dp
321 : REAL(KIND=dp) :: a43 = 0.0_dp
322 : REAL(KIND=dp) :: AO1 = 0.0_dp
323 : REAL(KIND=dp) :: AO2 = 0.0_dp
324 : REAL(KIND=dp) :: BO1 = 0.0_dp
325 : REAL(KIND=dp) :: BO2 = 0.0_dp
326 : REAL(KIND=dp) :: c = 0.0_dp
327 : REAL(KIND=dp) :: AH1 = 0.0_dp
328 : REAL(KIND=dp) :: AH2 = 0.0_dp
329 : REAL(KIND=dp) :: BH1 = 0.0_dp
330 : REAL(KIND=dp) :: BH2 = 0.0_dp
331 : REAL(KIND=dp), POINTER, DIMENSION(:) :: gcn => NULL()
332 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: n_vectors
333 : REAL(KIND=dp) :: rcutsq = 0.0_dp
334 : LOGICAL :: express = .FALSE.
335 : END TYPE gal21_pot_type
336 :
337 : ! **************************************************************************************************
338 :
339 : TYPE tab_pot_type
340 : CHARACTER(LEN=default_path_length) :: tabpot_file_name = ""
341 : INTEGER :: npoints = 0, index = 0
342 : REAL(KIND=dp) :: dr = 0.0_dp, rcut = 0.0_dp
343 : REAL(KIND=dp), POINTER, DIMENSION(:) :: r => NULL(), e => NULL(), f => NULL()
344 : END TYPE tab_pot_type
345 :
346 : ! **************************************************************************************************
347 :
348 : TYPE pot_set_type
349 : REAL(KIND=dp) :: rmin = 0.0_dp, rmax = 0.0_dp
350 : TYPE(ipbv_pot_type), POINTER :: ipbv => NULL()
351 : TYPE(gp_pot_type), POINTER :: gp => NULL()
352 : TYPE(lj_pot_type), POINTER :: lj => NULL()
353 : TYPE(ft_pot_type), POINTER :: ft => NULL()
354 : TYPE(williams_pot_type), POINTER :: willis => NULL()
355 : TYPE(goodwin_pot_type), POINTER :: goodwin => NULL()
356 : TYPE(eam_pot_type), POINTER :: eam => NULL()
357 : TYPE(nequip_pot_type), POINTER :: nequip => NULL()
358 : TYPE(ace_pot_type), POINTER :: ace => NULL()
359 : TYPE(deepmd_pot_type), POINTER :: deepmd => NULL()
360 : TYPE(buck4ran_pot_type), POINTER :: buck4r => NULL()
361 : TYPE(buckmorse_pot_type), POINTER :: buckmo => NULL()
362 : TYPE(tersoff_pot_type), POINTER :: tersoff => NULL()
363 : TYPE(siepmann_pot_type), POINTER :: siepmann => NULL()
364 : TYPE(gal_pot_type), POINTER :: gal => NULL()
365 : TYPE(gal21_pot_type), POINTER :: gal21 => NULL()
366 : TYPE(ftd_pot_type), POINTER :: ftd => NULL()
367 : TYPE(tab_pot_type), POINTER :: tab => NULL()
368 : END TYPE pot_set_type
369 :
370 : ! **************************************************************************************************
371 : TYPE pair_potential_single_type
372 : REAL(KIND=dp) :: rcutsq = 0.0_dp
373 : REAL(KIND=dp) :: e_fac = 0.0_dp
374 : REAL(KIND=dp) :: e_fcc = 0.0_dp
375 : REAL(KIND=dp) :: e_fcs = 0.0_dp
376 : REAL(KIND=dp) :: e_fsc = 0.0_dp
377 : REAL(KIND=dp) :: z1 = 0.0_dp
378 : REAL(KIND=dp) :: z2 = 0.0_dp
379 : REAL(KIND=dp), DIMENSION(0:5) :: zbl_poly = 0.0_dp
380 : REAL(KIND=dp), DIMENSION(2) :: zbl_rcut = 0.0_dp
381 : LOGICAL :: undef = .FALSE., & ! non-bonding interaction not defined
382 : no_mb = .FALSE., & ! no many-body potential
383 : no_pp = .FALSE. ! no pair (=two-body) potential
384 : INTEGER :: shell_type = 0
385 : CHARACTER(LEN=default_string_length) :: at1 = ""
386 : CHARACTER(LEN=default_string_length) :: at2 = ""
387 : INTEGER, POINTER, DIMENSION(:) :: TYPE => NULL()
388 : TYPE(pot_set_type), POINTER, DIMENSION(:) :: set => NULL()
389 : TYPE(spline_data_p_type), POINTER, DIMENSION(:) :: pair_spline_data => NULL()
390 : TYPE(spline_factor_type), POINTER :: spl_f => NULL()
391 : END TYPE pair_potential_single_type
392 :
393 : ! **************************************************************************************************
394 : TYPE pair_potential_type
395 : TYPE(pair_potential_single_type), POINTER :: pot => NULL()
396 : END TYPE pair_potential_type
397 :
398 : ! **************************************************************************************************
399 : TYPE pair_potential_p_type
400 : TYPE(pair_potential_type), DIMENSION(:), POINTER :: pot => NULL()
401 : END TYPE pair_potential_p_type
402 :
403 : ! **************************************************************************************************
404 : TYPE pair_potential_pp_type
405 : TYPE(pair_potential_type), DIMENSION(:, :), POINTER :: pot => NULL()
406 : END TYPE pair_potential_pp_type
407 :
408 : CONTAINS
409 :
410 : ! **************************************************************************************************
411 : !> \brief compare two different potentials
412 : !> \param pot1 ...
413 : !> \param pot2 ...
414 : !> \param compare ...
415 : !> \author Teodoro Laino [teo] 05.2006
416 : ! **************************************************************************************************
417 3286 : SUBROUTINE compare_pot(pot1, pot2, compare)
418 : TYPE(pair_potential_single_type), POINTER :: pot1, pot2
419 : LOGICAL, INTENT(OUT) :: compare
420 :
421 : INTEGER :: i
422 : LOGICAL :: mycompare
423 :
424 3286 : compare = .FALSE.
425 : ! Preliminary checks
426 :
427 3286 : CPASSERT(ASSOCIATED(pot1%type))
428 3286 : CPASSERT(ASSOCIATED(pot2%type))
429 3286 : IF (SIZE(pot1%type) /= SIZE(pot2%type)) RETURN
430 6572 : IF (ANY(pot1%type /= pot2%type)) RETURN
431 :
432 : ! Checking the real values of parameters
433 3286 : CPASSERT(ASSOCIATED(pot1%set))
434 3286 : CPASSERT(ASSOCIATED(pot2%set))
435 6572 : DO i = 1, SIZE(pot1%type)
436 3286 : mycompare = .FALSE.
437 3286 : SELECT CASE (pot1%type(i))
438 : CASE (lj_type, lj_charmm_type)
439 : IF ((pot1%set(i)%lj%epsilon == pot2%set(i)%lj%epsilon) .AND. &
440 0 : (pot1%set(i)%lj%sigma6 == pot2%set(i)%lj%sigma6) .AND. &
441 0 : (pot1%set(i)%lj%sigma12 == pot2%set(i)%lj%sigma12)) mycompare = .TRUE.
442 : CASE (wl_type)
443 : IF ((pot1%set(i)%willis%a == pot2%set(i)%willis%a) .AND. &
444 0 : (pot1%set(i)%willis%b == pot2%set(i)%willis%b) .AND. &
445 0 : (pot1%set(i)%willis%c == pot2%set(i)%willis%c)) mycompare = .TRUE.
446 : CASE (gw_type)
447 : IF ((pot1%set(i)%goodwin%vr0 == pot2%set(i)%goodwin%vr0) .AND. &
448 : (pot1%set(i)%goodwin%m == pot2%set(i)%goodwin%m) .AND. &
449 : (pot1%set(i)%goodwin%mc == pot2%set(i)%goodwin%mc) .AND. &
450 0 : (pot1%set(i)%goodwin%d == pot2%set(i)%goodwin%d) .AND. &
451 0 : (pot1%set(i)%goodwin%dc == pot2%set(i)%goodwin%dc)) mycompare = .TRUE.
452 : CASE (ea_type)
453 : ! Compare only if EAM have the same number of points
454 20 : IF (pot1%set(i)%eam%npoints == pot2%set(i)%eam%npoints) THEN
455 : IF ((pot1%set(i)%eam%drar == pot2%set(i)%eam%drar) .AND. &
456 : (pot1%set(i)%eam%drhoar == pot2%set(i)%eam%drhoar) .AND. &
457 : (pot1%set(i)%eam%acutal == pot2%set(i)%eam%acutal) .AND. &
458 : (SUM(ABS(pot1%set(i)%eam%rho - pot2%set(i)%eam%rho)) == 0.0_dp) .AND. &
459 : (SUM(ABS(pot1%set(i)%eam%phi - pot2%set(i)%eam%phi)) == 0.0_dp) .AND. &
460 : (SUM(ABS(pot1%set(i)%eam%frho - pot2%set(i)%eam%frho)) == 0.0_dp) .AND. &
461 : (SUM(ABS(pot1%set(i)%eam%rhoval - pot2%set(i)%eam%rhoval)) == 0.0_dp) .AND. &
462 : (SUM(ABS(pot1%set(i)%eam%rval - pot2%set(i)%eam%rval)) == 0.0_dp) .AND. &
463 : (SUM(ABS(pot1%set(i)%eam%rhop - pot2%set(i)%eam%rhop)) == 0.0_dp) .AND. &
464 512020 : (SUM(ABS(pot1%set(i)%eam%phip - pot2%set(i)%eam%phip)) == 0.0_dp) .AND. &
465 16 : (SUM(ABS(pot1%set(i)%eam%frhop - pot2%set(i)%eam%frhop)) == 0.0_dp)) mycompare = .TRUE.
466 : END IF
467 : CASE (ace_type)
468 0 : IF ((pot1%set(i)%ace%ace_file_name == pot2%set(i)%ace%ace_file_name) .AND. &
469 0 : (pot1%set(i)%ace%atom_ace_type == pot2%set(i)%ace%atom_ace_type)) mycompare = .TRUE.
470 : CASE (deepmd_type)
471 0 : IF ((pot1%set(i)%deepmd%deepmd_file_name == pot2%set(i)%deepmd%deepmd_file_name) .AND. &
472 0 : (pot1%set(i)%deepmd%atom_deepmd_type == pot2%set(i)%deepmd%atom_deepmd_type)) mycompare = .TRUE.
473 : CASE (nequip_type, allegro_type, mace_type)
474 : IF ((pot1%set(i)%nequip%pot_file_name == pot2%set(i)%nequip%pot_file_name) .AND. &
475 : (pot1%set(i)%nequip%unit_length == pot2%set(i)%nequip%unit_length) .AND. &
476 0 : (pot1%set(i)%nequip%unit_forces == pot2%set(i)%nequip%unit_forces) .AND. &
477 0 : (pot1%set(i)%nequip%unit_energy == pot2%set(i)%nequip%unit_energy)) mycompare = .TRUE.
478 : CASE (ft_type)
479 : IF ((pot1%set(i)%ft%A == pot2%set(i)%ft%A) .AND. &
480 : (pot1%set(i)%ft%B == pot2%set(i)%ft%B) .AND. &
481 0 : (pot1%set(i)%ft%C == pot2%set(i)%ft%C) .AND. &
482 0 : (pot1%set(i)%ft%D == pot2%set(i)%ft%D)) mycompare = .TRUE.
483 : CASE (ftd_type)
484 : IF ((pot1%set(i)%ftd%A == pot2%set(i)%ftd%A) .AND. &
485 : (pot1%set(i)%ftd%B == pot2%set(i)%ftd%B) .AND. &
486 : (pot1%set(i)%ftd%C == pot2%set(i)%ftd%C) .AND. &
487 0 : (pot1%set(i)%ftd%D == pot2%set(i)%ftd%D) .AND. &
488 0 : (ALL(pot1%set(i)%ftd%BD(:) == pot2%set(i)%ftd%BD(:)))) mycompare = .TRUE.
489 : CASE (ip_type)
490 : IF ((SUM(ABS(pot1%set(i)%ipbv%a - pot2%set(i)%ipbv%a)) == 0.0_dp) .AND. &
491 : (pot1%set(i)%ipbv%rcore == pot2%set(i)%ipbv%rcore) .AND. &
492 720 : (pot1%set(i)%ipbv%m == pot2%set(i)%ipbv%m) .AND. &
493 16 : (pot1%set(i)%ipbv%b == pot2%set(i)%ipbv%b)) mycompare = .TRUE.
494 : CASE (tersoff_type)
495 : IF ((pot1%set(i)%tersoff%A == pot2%set(i)%tersoff%A) .AND. &
496 : (pot1%set(i)%tersoff%B == pot2%set(i)%tersoff%B) .AND. &
497 : (pot1%set(i)%tersoff%lambda1 == pot2%set(i)%tersoff%lambda1) .AND. &
498 : (pot1%set(i)%tersoff%lambda2 == pot2%set(i)%tersoff%lambda2) .AND. &
499 : (pot1%set(i)%tersoff%alpha == pot2%set(i)%tersoff%alpha) .AND. &
500 : (pot1%set(i)%tersoff%beta == pot2%set(i)%tersoff%beta) .AND. &
501 : (pot1%set(i)%tersoff%n == pot2%set(i)%tersoff%n) .AND. &
502 : (pot1%set(i)%tersoff%c == pot2%set(i)%tersoff%c) .AND. &
503 : (pot1%set(i)%tersoff%d == pot2%set(i)%tersoff%d) .AND. &
504 : (pot1%set(i)%tersoff%h == pot2%set(i)%tersoff%h) .AND. &
505 : (pot1%set(i)%tersoff%lambda3 == pot2%set(i)%tersoff%lambda3) .AND. &
506 : (pot1%set(i)%tersoff%rcutsq == pot2%set(i)%tersoff%rcutsq) .AND. &
507 0 : (pot1%set(i)%tersoff%bigR == pot2%set(i)%tersoff%bigR) .AND. &
508 0 : (pot1%set(i)%tersoff%bigD == pot2%set(i)%tersoff%bigD)) mycompare = .TRUE.
509 : CASE (siepmann_type)
510 : IF ((pot1%set(i)%siepmann%B == pot2%set(i)%siepmann%B) .AND. &
511 : (pot1%set(i)%siepmann%D == pot2%set(i)%siepmann%D) .AND. &
512 : (pot1%set(i)%siepmann%E == pot2%set(i)%siepmann%E) .AND. &
513 : (pot1%set(i)%siepmann%F == pot2%set(i)%siepmann%F) .AND. &
514 : (pot1%set(i)%siepmann%beta == pot2%set(i)%siepmann%beta) .AND. &
515 : (pot1%set(i)%siepmann%rcutsq == pot2%set(i)%siepmann%rcutsq) .AND. &
516 : (pot1%set(i)%siepmann%allow_oh_formation .EQV. &
517 : pot2%set(i)%siepmann%allow_oh_formation) .AND. &
518 : (pot1%set(i)%siepmann%allow_o_formation .EQV. &
519 0 : pot2%set(i)%siepmann%allow_o_formation) .AND. &
520 : (pot1%set(i)%siepmann%allow_h3o_formation .EQV. &
521 0 : pot2%set(i)%siepmann%allow_h3o_formation)) mycompare = .TRUE.
522 : CASE (gal_type)
523 : IF ((pot1%set(i)%gal%epsilon == pot2%set(i)%gal%epsilon) .AND. &
524 : (pot1%set(i)%gal%bxy == pot2%set(i)%gal%bxy) .AND. &
525 : (pot1%set(i)%gal%bz == pot2%set(i)%gal%bz) .AND. &
526 : (pot1%set(i)%gal%r1 == pot2%set(i)%gal%r1) .AND. &
527 : (pot1%set(i)%gal%r2 == pot2%set(i)%gal%r2) .AND. &
528 : (pot1%set(i)%gal%a1 == pot2%set(i)%gal%a1) .AND. &
529 : (pot1%set(i)%gal%a2 == pot2%set(i)%gal%a2) .AND. &
530 : (pot1%set(i)%gal%a3 == pot2%set(i)%gal%a3) .AND. &
531 : (pot1%set(i)%gal%a4 == pot2%set(i)%gal%a4) .AND. &
532 : (pot1%set(i)%gal%a == pot2%set(i)%gal%a) .AND. &
533 : (pot1%set(i)%gal%b == pot2%set(i)%gal%b) .AND. &
534 : (pot1%set(i)%gal%c == pot2%set(i)%gal%c) .AND. &
535 : (pot1%set(i)%gal%express .EQV. &
536 0 : pot2%set(i)%gal%express) .AND. &
537 0 : (pot1%set(i)%gal%rcutsq == pot2%set(i)%gal%rcutsq)) mycompare = .TRUE.
538 : CASE (gal21_type)
539 : IF ((pot1%set(i)%gal21%epsilon1 == pot2%set(i)%gal21%epsilon1) .AND. &
540 : (pot1%set(i)%gal21%epsilon2 == pot2%set(i)%gal21%epsilon2) .AND. &
541 : (pot1%set(i)%gal21%epsilon3 == pot2%set(i)%gal21%epsilon3) .AND. &
542 : (pot1%set(i)%gal21%bxy1 == pot2%set(i)%gal21%bxy1) .AND. &
543 : (pot1%set(i)%gal21%bxy2 == pot2%set(i)%gal21%bxy1) .AND. &
544 : (pot1%set(i)%gal21%bz1 == pot2%set(i)%gal21%bz1) .AND. &
545 : (pot1%set(i)%gal21%bz2 == pot2%set(i)%gal21%bz2) .AND. &
546 : (pot1%set(i)%gal21%r1 == pot2%set(i)%gal21%r1) .AND. &
547 : (pot1%set(i)%gal21%r2 == pot2%set(i)%gal21%r2) .AND. &
548 : (pot1%set(i)%gal21%a11 == pot2%set(i)%gal21%a11) .AND. &
549 : (pot1%set(i)%gal21%a12 == pot2%set(i)%gal21%a12) .AND. &
550 : (pot1%set(i)%gal21%a13 == pot2%set(i)%gal21%a13) .AND. &
551 : (pot1%set(i)%gal21%a21 == pot2%set(i)%gal21%a21) .AND. &
552 : (pot1%set(i)%gal21%a22 == pot2%set(i)%gal21%a22) .AND. &
553 : (pot1%set(i)%gal21%a23 == pot2%set(i)%gal21%a23) .AND. &
554 : (pot1%set(i)%gal21%a31 == pot2%set(i)%gal21%a31) .AND. &
555 : (pot1%set(i)%gal21%a32 == pot2%set(i)%gal21%a32) .AND. &
556 : (pot1%set(i)%gal21%a33 == pot2%set(i)%gal21%a33) .AND. &
557 : (pot1%set(i)%gal21%a41 == pot2%set(i)%gal21%a41) .AND. &
558 : (pot1%set(i)%gal21%a42 == pot2%set(i)%gal21%a42) .AND. &
559 : (pot1%set(i)%gal21%a43 == pot2%set(i)%gal21%a43) .AND. &
560 : (pot1%set(i)%gal21%AO1 == pot2%set(i)%gal21%AO1) .AND. &
561 : (pot1%set(i)%gal21%AO2 == pot2%set(i)%gal21%AO2) .AND. &
562 : (pot1%set(i)%gal21%BO1 == pot2%set(i)%gal21%BO1) .AND. &
563 : (pot1%set(i)%gal21%BO2 == pot2%set(i)%gal21%BO2) .AND. &
564 : (pot1%set(i)%gal21%c == pot2%set(i)%gal21%c) .AND. &
565 : (pot1%set(i)%gal21%AH1 == pot2%set(i)%gal21%AH1) .AND. &
566 : (pot1%set(i)%gal21%AH2 == pot2%set(i)%gal21%AH2) .AND. &
567 : (pot1%set(i)%gal21%BH1 == pot2%set(i)%gal21%BH1) .AND. &
568 : (pot1%set(i)%gal21%BH2 == pot2%set(i)%gal21%BH2) .AND. &
569 : (pot1%set(i)%gal21%express .EQV. &
570 0 : pot2%set(i)%gal21%express) .AND. &
571 0 : (pot1%set(i)%gal21%rcutsq == pot2%set(i)%gal21%rcutsq)) mycompare = .TRUE.
572 : CASE (gp_type)
573 : ! The original logic in get_nonbond_storage of pair_potential.F checks
574 : ! only the parameters and values and returns true unless some different
575 : ! value is found; in fact the potential and variables should also be
576 : ! checked for matching strings
577 3218 : mycompare = .TRUE.
578 3218 : IF (ALLOCATED(pot1%set(i)%gp%parameters) .AND. ALLOCATED(pot2%set(i)%gp%parameters)) THEN
579 3218 : IF (SIZE(pot1%set(i)%gp%parameters) == SIZE(pot2%set(i)%gp%parameters)) THEN
580 12660 : IF (ANY(pot1%set(i)%gp%parameters /= pot2%set(i)%gp%parameters)) THEN
581 0 : mycompare = .FALSE.
582 : END IF
583 : END IF
584 : END IF
585 6504 : IF (ALLOCATED(pot1%set(i)%gp%values) .AND. ALLOCATED(pot2%set(i)%gp%values)) THEN
586 3218 : IF (SIZE(pot1%set(i)%gp%values) == SIZE(pot2%set(i)%gp%values)) THEN
587 7522 : IF (ANY(pot1%set(i)%gp%values /= pot2%set(i)%gp%values)) THEN
588 2569 : mycompare = .FALSE.
589 : END IF
590 : END IF
591 : END IF
592 : END SELECT
593 : mycompare = mycompare .AND. &
594 3286 : (pot1%set(i)%rmin == pot2%set(i)%rmin) .AND. (pot1%set(i)%rmax == pot2%set(i)%rmax)
595 3286 : IF ((mycompare) .AND. (i == 1)) compare = .TRUE.
596 9179 : compare = compare .AND. mycompare
597 : END DO
598 :
599 : END SUBROUTINE compare_pot
600 :
601 : ! **************************************************************************************************
602 : !> \brief Creates the potential parameter type
603 : !> \param potparm ...
604 : !> \param nset ...
605 : !> \author Teodoro Laino [teo] 11.2005
606 : ! **************************************************************************************************
607 528538 : SUBROUTINE pair_potential_single_create(potparm, nset)
608 : TYPE(pair_potential_single_type), POINTER :: potparm
609 : INTEGER, INTENT(IN), OPTIONAL :: nset
610 :
611 : INTEGER :: i, lnset
612 :
613 528538 : CPASSERT(.NOT. ASSOCIATED(potparm))
614 5813918 : ALLOCATE (potparm)
615 528538 : lnset = 1
616 528538 : IF (PRESENT(nset)) lnset = nset
617 : ! Standard allocation to size 1
618 1585614 : ALLOCATE (potparm%type(lnset))
619 2114160 : ALLOCATE (potparm%set(lnset))
620 : NULLIFY (potparm%spl_f, &
621 528538 : potparm%pair_spline_data)
622 1057084 : DO i = 1, lnset
623 528546 : potparm%set(i)%rmin = not_initialized
624 528546 : potparm%set(i)%rmax = not_initialized
625 : NULLIFY (potparm%set(i)%ipbv, &
626 528546 : potparm%set(i)%lj, &
627 528546 : potparm%set(i)%gp, &
628 528546 : potparm%set(i)%ft, &
629 528546 : potparm%set(i)%willis, &
630 528546 : potparm%set(i)%goodwin, &
631 528546 : potparm%set(i)%eam, &
632 528546 : potparm%set(i)%nequip, &
633 528546 : potparm%set(i)%ace, &
634 528546 : potparm%set(i)%deepmd, &
635 528546 : potparm%set(i)%buck4r, &
636 528546 : potparm%set(i)%buckmo, &
637 528546 : potparm%set(i)%tersoff, &
638 528546 : potparm%set(i)%siepmann, &
639 528546 : potparm%set(i)%gal, &
640 528546 : potparm%set(i)%gal21, &
641 528546 : potparm%set(i)%ftd, &
642 1057084 : potparm%set(i)%tab)
643 : END DO
644 528538 : CALL pair_potential_single_clean(potparm)
645 528538 : END SUBROUTINE pair_potential_single_create
646 :
647 : ! **************************************************************************************************
648 : !> \brief Cleans the potential parameter type
649 : !> \param potparm ...
650 : !> \author unknown
651 : ! **************************************************************************************************
652 573165 : SUBROUTINE pair_potential_single_clean(potparm)
653 : TYPE(pair_potential_single_type), POINTER :: potparm
654 :
655 : INTEGER :: i
656 :
657 1146338 : potparm%type = nn_type
658 573165 : potparm%shell_type = nosh_nosh
659 573165 : potparm%undef = .TRUE.
660 573165 : potparm%no_pp = .FALSE.
661 573165 : potparm%no_mb = .FALSE.
662 573165 : potparm%at1 = 'NULL'
663 573165 : potparm%at2 = 'NULL'
664 573165 : potparm%rcutsq = 0.0_dp
665 573165 : IF (ASSOCIATED(potparm%pair_spline_data)) THEN
666 0 : CALL spline_data_p_release(potparm%pair_spline_data)
667 : END IF
668 573165 : IF (ASSOCIATED(potparm%spl_f)) THEN
669 0 : CALL spline_factor_release(potparm%spl_f)
670 : END IF
671 :
672 1146338 : DO i = 1, SIZE(potparm%type)
673 573173 : potparm%set(i)%rmin = not_initialized
674 573173 : potparm%set(i)%rmax = not_initialized
675 573173 : CALL pair_potential_lj_clean(potparm%set(i)%lj)
676 573173 : CALL pair_potential_williams_clean(potparm%set(i)%willis)
677 573173 : CALL pair_potential_goodwin_clean(potparm%set(i)%goodwin)
678 573173 : CALL pair_potential_eam_clean(potparm%set(i)%eam)
679 573173 : CALL pair_potential_nequip_clean(potparm%set(i)%nequip)
680 573173 : CALL pair_potential_ace_clean(potparm%set(i)%ace)
681 573173 : CALL pair_potential_deepmd_clean(potparm%set(i)%deepmd)
682 573173 : CALL pair_potential_buck4r_clean(potparm%set(i)%buck4r)
683 573173 : CALL pair_potential_buckmo_clean(potparm%set(i)%buckmo)
684 573173 : CALL pair_potential_bmhft_clean(potparm%set(i)%ft)
685 573173 : CALL pair_potential_bmhftd_clean(potparm%set(i)%ftd)
686 573173 : CALL pair_potential_ipbv_clean(potparm%set(i)%ipbv)
687 573173 : CALL pair_potential_gp_clean(potparm%set(i)%gp)
688 573173 : CALL pair_potential_tersoff_clean(potparm%set(i)%tersoff)
689 573173 : CALL pair_potential_siepmann_clean(potparm%set(i)%siepmann)
690 573173 : CALL pair_potential_gal_clean(potparm%set(i)%gal)
691 573173 : CALL pair_potential_gal21_clean(potparm%set(i)%gal21)
692 1146338 : CALL pair_potential_tab_clean(potparm%set(i)%tab)
693 : END DO
694 573165 : END SUBROUTINE pair_potential_single_clean
695 :
696 : ! **************************************************************************************************
697 : !> \brief Copy two potential parameter type
698 : !> \param potparm_source ...
699 : !> \param potparm_dest ...
700 : !> \author Teodoro Laino [teo] 11.2005
701 : ! **************************************************************************************************
702 12696 : SUBROUTINE pair_potential_single_copy(potparm_source, potparm_dest)
703 : TYPE(pair_potential_single_type), POINTER :: potparm_source, potparm_dest
704 :
705 : INTEGER :: i
706 :
707 12696 : CPASSERT(ASSOCIATED(potparm_source))
708 12696 : IF (.NOT. ASSOCIATED(potparm_dest)) THEN
709 8 : CALL pair_potential_single_create(potparm_dest, SIZE(potparm_source%type))
710 : ELSE
711 12688 : CALL pair_potential_single_clean(potparm_dest)
712 : END IF
713 50784 : potparm_dest%type = potparm_source%type
714 12696 : potparm_dest%shell_type = potparm_source%shell_type
715 12696 : potparm_dest%undef = potparm_source%undef
716 12696 : potparm_dest%no_mb = potparm_source%no_mb
717 12696 : potparm_dest%no_pp = potparm_source%no_pp
718 12696 : potparm_dest%at1 = potparm_source%at1
719 12696 : potparm_dest%at2 = potparm_source%at2
720 12696 : potparm_dest%rcutsq = potparm_source%rcutsq
721 12696 : IF (ASSOCIATED(potparm_source%pair_spline_data)) THEN
722 0 : CALL spline_data_p_copy(potparm_source%pair_spline_data, potparm_dest%pair_spline_data)
723 : END IF
724 :
725 12696 : IF (ASSOCIATED(potparm_source%spl_f)) THEN
726 0 : CALL spline_factor_copy(potparm_source%spl_f, potparm_dest%spl_f)
727 : END IF
728 :
729 25392 : DO i = 1, SIZE(potparm_source%type)
730 12696 : potparm_dest%set(i)%rmin = potparm_source%set(i)%rmin
731 12696 : potparm_dest%set(i)%rmax = potparm_source%set(i)%rmax
732 12696 : CALL pair_potential_lj_copy(potparm_source%set(i)%lj, potparm_dest%set(i)%lj)
733 12696 : CALL pair_potential_williams_copy(potparm_source%set(i)%willis, potparm_dest%set(i)%willis)
734 12696 : CALL pair_potential_goodwin_copy(potparm_source%set(i)%goodwin, potparm_dest%set(i)%goodwin)
735 12696 : CALL pair_potential_eam_copy(potparm_source%set(i)%eam, potparm_dest%set(i)%eam)
736 12696 : CALL pair_potential_nequip_copy(potparm_source%set(i)%nequip, potparm_dest%set(i)%nequip)
737 12696 : CALL pair_potential_ace_copy(potparm_source%set(i)%ace, potparm_dest%set(i)%ace)
738 12696 : CALL pair_potential_deepmd_copy(potparm_source%set(i)%deepmd, potparm_dest%set(i)%deepmd)
739 12696 : CALL pair_potential_bmhft_copy(potparm_source%set(i)%ft, potparm_dest%set(i)%ft)
740 12696 : CALL pair_potential_bmhftd_copy(potparm_source%set(i)%ftd, potparm_dest%set(i)%ftd)
741 12696 : CALL pair_potential_ipbv_copy(potparm_source%set(i)%ipbv, potparm_dest%set(i)%ipbv)
742 12696 : CALL pair_potential_buck4r_copy(potparm_source%set(i)%buck4r, potparm_dest%set(i)%buck4r)
743 12696 : CALL pair_potential_buckmo_copy(potparm_source%set(i)%buckmo, potparm_dest%set(i)%buckmo)
744 12696 : CALL pair_potential_gp_copy(potparm_source%set(i)%gp, potparm_dest%set(i)%gp)
745 12696 : CALL pair_potential_tersoff_copy(potparm_source%set(i)%tersoff, potparm_dest%set(i)%tersoff)
746 12696 : CALL pair_potential_siepmann_copy(potparm_source%set(i)%siepmann, potparm_dest%set(i)%siepmann)
747 12696 : CALL pair_potential_gal_copy(potparm_source%set(i)%gal, potparm_dest%set(i)%gal)
748 12696 : CALL pair_potential_gal21_copy(potparm_source%set(i)%gal21, potparm_dest%set(i)%gal21)
749 25392 : CALL pair_potential_tab_copy(potparm_source%set(i)%tab, potparm_dest%set(i)%tab)
750 : END DO
751 12696 : END SUBROUTINE pair_potential_single_copy
752 :
753 : ! **************************************************************************************************
754 : !> \brief Add potential parameter type to an existing potential parameter type
755 : !> Used in case of multiple_potential definition
756 : !> \param potparm_source ...
757 : !> \param potparm_dest ...
758 : !> \author Teodoro Laino [teo] 11.2005
759 : ! **************************************************************************************************
760 38 : SUBROUTINE pair_potential_single_add(potparm_source, potparm_dest)
761 : TYPE(pair_potential_single_type), POINTER :: potparm_source, potparm_dest
762 :
763 : INTEGER :: i, j, size_dest, size_source
764 : LOGICAL :: allocate_new, check
765 : TYPE(pair_potential_single_type), POINTER :: potparm_tmp
766 :
767 38 : CPASSERT(ASSOCIATED(potparm_source))
768 : ! At this level we expect all splines types
769 : ! be not allocated.. No sense add splines at this level.. in case fail!
770 : check = (.NOT. ASSOCIATED(potparm_source%pair_spline_data)) .AND. &
771 38 : (.NOT. ASSOCIATED(potparm_source%spl_f))
772 0 : CPASSERT(check)
773 : check = (.NOT. ASSOCIATED(potparm_dest%pair_spline_data)) .AND. &
774 38 : (.NOT. ASSOCIATED(potparm_dest%spl_f))
775 0 : CPASSERT(check)
776 : ! Increase the size of the destination potparm (in case) and copy the new data
777 38 : size_source = SIZE(potparm_source%type)
778 38 : allocate_new = .NOT. ASSOCIATED(potparm_dest)
779 38 : IF (.NOT. allocate_new) THEN
780 38 : size_dest = SIZE(potparm_dest%type)
781 38 : IF (size_dest == 1) THEN
782 : check = (ASSOCIATED(potparm_dest%set(1)%lj)) .OR. &
783 : (ASSOCIATED(potparm_dest%set(1)%willis)) .OR. &
784 : (ASSOCIATED(potparm_dest%set(1)%goodwin)) .OR. &
785 : (ASSOCIATED(potparm_dest%set(1)%eam)) .OR. &
786 : (ASSOCIATED(potparm_dest%set(1)%nequip)) .OR. &
787 : (ASSOCIATED(potparm_dest%set(1)%ace)) .OR. &
788 : (ASSOCIATED(potparm_dest%set(1)%deepmd)) .OR. &
789 : (ASSOCIATED(potparm_dest%set(1)%ft)) .OR. &
790 : (ASSOCIATED(potparm_dest%set(1)%ftd)) .OR. &
791 : (ASSOCIATED(potparm_dest%set(1)%ipbv)) .OR. &
792 : (ASSOCIATED(potparm_dest%set(1)%buck4r)) .OR. &
793 : (ASSOCIATED(potparm_dest%set(1)%buckmo)) .OR. &
794 : (ASSOCIATED(potparm_dest%set(1)%gp)) .OR. &
795 : (ASSOCIATED(potparm_dest%set(1)%tersoff)) .OR. &
796 : (ASSOCIATED(potparm_dest%set(1)%siepmann)) .OR. &
797 : (ASSOCIATED(potparm_dest%set(1)%gal)) .OR. &
798 : (ASSOCIATED(potparm_dest%set(1)%gal)) .OR. &
799 38 : (ASSOCIATED(potparm_dest%set(1)%tab))
800 : IF (.NOT. check) THEN
801 30 : allocate_new = .TRUE.
802 30 : CALL pair_potential_single_release(potparm_dest)
803 : END IF
804 : END IF
805 : END IF
806 8 : IF (allocate_new) THEN
807 30 : size_dest = 0
808 30 : CALL pair_potential_single_create(potparm_dest, size_source)
809 30 : potparm_dest%shell_type = potparm_source%shell_type
810 30 : potparm_dest%undef = potparm_source%undef
811 30 : potparm_dest%no_mb = potparm_source%no_mb
812 30 : potparm_dest%no_pp = potparm_source%no_pp
813 30 : potparm_dest%at1 = potparm_source%at1
814 30 : potparm_dest%at2 = potparm_source%at2
815 30 : potparm_dest%rcutsq = potparm_source%rcutsq
816 : ELSE
817 8 : size_dest = SIZE(potparm_dest%type)
818 8 : NULLIFY (potparm_tmp)
819 8 : CALL pair_potential_single_copy(potparm_dest, potparm_tmp)
820 8 : CALL pair_potential_single_release(potparm_dest)
821 8 : CALL pair_potential_single_create(potparm_dest, size_dest + size_source)
822 : ! Copy back original informations..
823 8 : potparm_dest%shell_type = potparm_tmp%shell_type
824 8 : potparm_dest%undef = potparm_tmp%undef
825 8 : potparm_dest%no_mb = potparm_tmp%no_mb
826 8 : potparm_dest%no_pp = potparm_tmp%no_pp
827 8 : potparm_dest%at1 = potparm_tmp%at1
828 8 : potparm_dest%at2 = potparm_tmp%at2
829 8 : potparm_dest%rcutsq = potparm_tmp%rcutsq
830 16 : DO i = 1, size_dest
831 8 : potparm_dest%type(i) = potparm_tmp%type(i)
832 8 : potparm_dest%set(i)%rmin = potparm_tmp%set(i)%rmin
833 8 : potparm_dest%set(i)%rmax = potparm_tmp%set(i)%rmax
834 8 : CALL pair_potential_lj_copy(potparm_tmp%set(i)%lj, potparm_dest%set(i)%lj)
835 8 : CALL pair_potential_williams_copy(potparm_tmp%set(i)%willis, potparm_dest%set(i)%willis)
836 8 : CALL pair_potential_goodwin_copy(potparm_tmp%set(i)%goodwin, potparm_dest%set(i)%goodwin)
837 8 : CALL pair_potential_eam_copy(potparm_tmp%set(i)%eam, potparm_dest%set(i)%eam)
838 8 : CALL pair_potential_nequip_copy(potparm_tmp%set(i)%nequip, potparm_dest%set(i)%nequip)
839 8 : CALL pair_potential_ace_copy(potparm_tmp%set(i)%ace, potparm_dest%set(i)%ace)
840 8 : CALL pair_potential_deepmd_copy(potparm_tmp%set(i)%deepmd, potparm_dest%set(i)%deepmd)
841 8 : CALL pair_potential_bmhft_copy(potparm_tmp%set(i)%ft, potparm_dest%set(i)%ft)
842 8 : CALL pair_potential_bmhftd_copy(potparm_tmp%set(i)%ftd, potparm_dest%set(i)%ftd)
843 8 : CALL pair_potential_ipbv_copy(potparm_tmp%set(i)%ipbv, potparm_dest%set(i)%ipbv)
844 8 : CALL pair_potential_buck4r_copy(potparm_tmp%set(i)%buck4r, potparm_dest%set(i)%buck4r)
845 8 : CALL pair_potential_buckmo_copy(potparm_tmp%set(i)%buckmo, potparm_dest%set(i)%buckmo)
846 8 : CALL pair_potential_gp_copy(potparm_tmp%set(i)%gp, potparm_dest%set(i)%gp)
847 8 : CALL pair_potential_tersoff_copy(potparm_tmp%set(i)%tersoff, potparm_dest%set(i)%tersoff)
848 8 : CALL pair_potential_siepmann_copy(potparm_tmp%set(i)%siepmann, potparm_dest%set(i)%siepmann)
849 8 : CALL pair_potential_gal_copy(potparm_tmp%set(i)%gal, potparm_dest%set(i)%gal)
850 8 : CALL pair_potential_gal21_copy(potparm_tmp%set(i)%gal21, potparm_dest%set(i)%gal21)
851 16 : CALL pair_potential_tab_copy(potparm_tmp%set(i)%tab, potparm_dest%set(i)%tab)
852 : END DO
853 8 : CALL pair_potential_single_release(potparm_tmp)
854 : END IF
855 : ! Further check with main option with source and dest (already filled with few informations)
856 : check = (potparm_dest%shell_type == potparm_source%shell_type) .AND. &
857 : (potparm_dest%undef .EQV. potparm_source%undef) .AND. &
858 : (potparm_dest%no_mb .EQV. potparm_source%no_mb) .AND. &
859 : (potparm_dest%no_pp .EQV. potparm_source%no_pp) .AND. &
860 : (potparm_dest%at1 == potparm_source%at1) .AND. &
861 : (potparm_dest%at2 == potparm_source%at2) .AND. &
862 38 : (potparm_dest%rcutsq == potparm_source%rcutsq)
863 0 : CPASSERT(check)
864 : ! Now copy the new pair_potential type
865 76 : DO i = size_dest + 1, size_dest + size_source
866 38 : j = i - size_dest
867 38 : potparm_dest%type(i) = potparm_source%type(j)
868 38 : potparm_dest%set(i)%rmin = potparm_source%set(j)%rmin
869 38 : potparm_dest%set(i)%rmax = potparm_source%set(j)%rmax
870 38 : CALL pair_potential_lj_copy(potparm_source%set(j)%lj, potparm_dest%set(i)%lj)
871 38 : CALL pair_potential_williams_copy(potparm_source%set(j)%willis, potparm_dest%set(i)%willis)
872 38 : CALL pair_potential_goodwin_copy(potparm_source%set(j)%goodwin, potparm_dest%set(i)%goodwin)
873 38 : CALL pair_potential_eam_copy(potparm_source%set(j)%eam, potparm_dest%set(i)%eam)
874 38 : CALL pair_potential_nequip_copy(potparm_source%set(j)%nequip, potparm_dest%set(i)%nequip)
875 38 : CALL pair_potential_ace_copy(potparm_source%set(j)%ace, potparm_dest%set(i)%ace)
876 38 : CALL pair_potential_deepmd_copy(potparm_source%set(j)%deepmd, potparm_dest%set(i)%deepmd)
877 38 : CALL pair_potential_bmhft_copy(potparm_source%set(j)%ft, potparm_dest%set(i)%ft)
878 38 : CALL pair_potential_bmhftd_copy(potparm_source%set(j)%ftd, potparm_dest%set(i)%ftd)
879 38 : CALL pair_potential_ipbv_copy(potparm_source%set(j)%ipbv, potparm_dest%set(i)%ipbv)
880 38 : CALL pair_potential_buck4r_copy(potparm_source%set(j)%buck4r, potparm_dest%set(i)%buck4r)
881 38 : CALL pair_potential_buckmo_copy(potparm_source%set(j)%buckmo, potparm_dest%set(i)%buckmo)
882 38 : CALL pair_potential_gp_copy(potparm_source%set(j)%gp, potparm_dest%set(i)%gp)
883 38 : CALL pair_potential_tersoff_copy(potparm_source%set(j)%tersoff, potparm_dest%set(i)%tersoff)
884 38 : CALL pair_potential_siepmann_copy(potparm_source%set(j)%siepmann, potparm_dest%set(i)%siepmann)
885 38 : CALL pair_potential_gal_copy(potparm_source%set(j)%gal, potparm_dest%set(i)%gal)
886 38 : CALL pair_potential_gal21_copy(potparm_source%set(j)%gal21, potparm_dest%set(i)%gal21)
887 76 : CALL pair_potential_tab_copy(potparm_source%set(j)%tab, potparm_dest%set(i)%tab)
888 : END DO
889 38 : END SUBROUTINE pair_potential_single_add
890 :
891 : ! **************************************************************************************************
892 : !> \brief Release Data-structure that constains potential parameters of a single pair
893 : !> \param potparm ...
894 : !> \author Teodoro Laino [Teo] 11.2005
895 : ! **************************************************************************************************
896 528538 : SUBROUTINE pair_potential_single_release(potparm)
897 : TYPE(pair_potential_single_type), POINTER :: potparm
898 :
899 : INTEGER :: i
900 :
901 528538 : CPASSERT(ASSOCIATED(potparm))
902 528538 : CALL spline_data_p_release(potparm%pair_spline_data)
903 528538 : CALL spline_factor_release(potparm%spl_f)
904 1057084 : DO i = 1, SIZE(potparm%type)
905 528546 : CALL pair_potential_ipbv_release(potparm%set(i)%ipbv)
906 528546 : CALL pair_potential_lj_release(potparm%set(i)%lj)
907 528546 : CALL pair_potential_bmhft_release(potparm%set(i)%ft)
908 528546 : CALL pair_potential_bmhftd_release(potparm%set(i)%ftd)
909 528546 : CALL pair_potential_williams_release(potparm%set(i)%willis)
910 528546 : CALL pair_potential_goodwin_release(potparm%set(i)%goodwin)
911 528546 : CALL pair_potential_eam_release(potparm%set(i)%eam)
912 528546 : CALL pair_potential_nequip_release(potparm%set(i)%nequip)
913 528546 : CALL pair_potential_ace_release(potparm%set(i)%ace)
914 528546 : CALL pair_potential_deepmd_release(potparm%set(i)%deepmd)
915 528546 : CALL pair_potential_buck4r_release(potparm%set(i)%buck4r)
916 528546 : CALL pair_potential_buckmo_release(potparm%set(i)%buckmo)
917 528546 : CALL pair_potential_gp_release(potparm%set(i)%gp)
918 528546 : CALL pair_potential_tersoff_release(potparm%set(i)%tersoff)
919 528546 : CALL pair_potential_siepmann_release(potparm%set(i)%siepmann)
920 528546 : CALL pair_potential_gal_release(potparm%set(i)%gal)
921 528546 : CALL pair_potential_gal21_release(potparm%set(i)%gal21)
922 1057084 : CALL pair_potential_tab_release(potparm%set(i)%tab)
923 : END DO
924 528538 : DEALLOCATE (potparm%type)
925 528538 : DEALLOCATE (potparm%set)
926 528538 : DEALLOCATE (potparm)
927 528538 : END SUBROUTINE pair_potential_single_release
928 :
929 : ! **************************************************************************************************
930 : !> \brief Data-structure that constains potential parameters
931 : !> \param potparm ...
932 : !> \param nkinds ...
933 : !> \author unknown
934 : ! **************************************************************************************************
935 5400 : SUBROUTINE pair_potential_pp_create(potparm, nkinds)
936 : TYPE(pair_potential_pp_type), POINTER :: potparm
937 : INTEGER, INTENT(IN) :: nkinds
938 :
939 : INTEGER :: i, j
940 :
941 5400 : CPASSERT(.NOT. ASSOCIATED(potparm))
942 5400 : ALLOCATE (potparm)
943 1058416 : ALLOCATE (potparm%pot(nkinds, nkinds))
944 28390 : DO i = 1, nkinds
945 1042216 : DO j = 1, nkinds
946 1036816 : NULLIFY (potparm%pot(i, j)%pot)
947 : END DO
948 : END DO
949 : ! Use no-redundancy in the potential definition
950 28390 : DO i = 1, nkinds
951 546798 : DO j = i, nkinds
952 518408 : CALL pair_potential_single_create(potparm%pot(i, j)%pot)
953 541398 : potparm%pot(j, i)%pot => potparm%pot(i, j)%pot
954 : END DO
955 : END DO
956 5400 : END SUBROUTINE pair_potential_pp_create
957 :
958 : ! **************************************************************************************************
959 : !> \brief Release Data-structure that constains potential parameters
960 : !> \param potparm ...
961 : !> \par History
962 : !> Teodoro Laino [Teo] 11.2005 : Reorganizing the structures to optimize
963 : !> memory management
964 : !> \author unknown
965 : ! **************************************************************************************************
966 5496 : SUBROUTINE pair_potential_pp_release(potparm)
967 : TYPE(pair_potential_pp_type), POINTER :: potparm
968 :
969 : INTEGER :: i, j
970 :
971 5496 : IF (ASSOCIATED(potparm)) THEN
972 5400 : IF (ASSOCIATED(potparm%pot)) THEN
973 28390 : DO i = 1, SIZE(potparm%pot, 1)
974 546798 : DO j = i, SIZE(potparm%pot, 2)
975 518408 : CALL pair_potential_single_release(potparm%pot(i, j)%pot)
976 541398 : NULLIFY (potparm%pot(j, i)%pot)
977 : END DO
978 : END DO
979 5400 : DEALLOCATE (potparm%pot)
980 : END IF
981 5400 : DEALLOCATE (potparm)
982 : END IF
983 5496 : NULLIFY (potparm)
984 5496 : END SUBROUTINE pair_potential_pp_release
985 :
986 : ! **************************************************************************************************
987 : !> \brief Data-structure that constains potential parameters
988 : !> \param potparm ...
989 : !> \param ndim ...
990 : !> \param ub ...
991 : !> \param lb ...
992 : !> \author unknown
993 : ! **************************************************************************************************
994 2733 : SUBROUTINE pair_potential_p_create(potparm, ndim, ub, lb)
995 : TYPE(pair_potential_p_type), POINTER :: potparm
996 : INTEGER, INTENT(IN), OPTIONAL :: ndim, ub, lb
997 :
998 : INTEGER :: i, loc_lb, loc_ub
999 :
1000 2733 : CPASSERT(.NOT. ASSOCIATED(potparm))
1001 2733 : ALLOCATE (potparm)
1002 :
1003 2733 : IF (PRESENT(ndim) .AND. (PRESENT(ub) .OR. PRESENT(lb))) THEN
1004 : CALL cp_abort(__LOCATION__, &
1005 : "pair_potential_p_create expects either 1 input parameter <ndim> "// &
1006 : "or 2 input parameters <ub> and <lb> at each call; found <ndim> "// &
1007 0 : "together with <ub> or <lb>")
1008 : END IF
1009 :
1010 : IF (PRESENT(ndim)) THEN
1011 0 : loc_lb = 1
1012 0 : loc_ub = ndim
1013 0 : ALLOCATE (potparm%pot(loc_lb:loc_ub))
1014 2733 : ELSE IF (PRESENT(lb) .AND. PRESENT(ub)) THEN
1015 2733 : loc_lb = lb
1016 2733 : loc_ub = ub
1017 18283 : ALLOCATE (potparm%pot(loc_lb:loc_ub))
1018 : ELSE
1019 : CALL cp_abort(__LOCATION__, &
1020 : "pair_potential_p_create expects either 1 input parameter <ndim> "// &
1021 0 : "or 2 input parameters <ub> and <lb> at each call; found none")
1022 : END IF
1023 12817 : DO i = loc_lb, loc_ub
1024 10084 : NULLIFY (potparm%pot(i)%pot)
1025 12817 : CALL pair_potential_single_create(potparm%pot(i)%pot)
1026 : END DO
1027 2733 : END SUBROUTINE pair_potential_p_create
1028 :
1029 : ! **************************************************************************************************
1030 : !> \brief Release Data-structure that constains potential parameters
1031 : !> \param potparm ...
1032 : !> \par History
1033 : !> Teodoro Laino [Teo] 11.2005 : Reorganizing the structures to optimize
1034 : !> memory management
1035 : !> \author unknown
1036 : ! **************************************************************************************************
1037 2733 : SUBROUTINE pair_potential_p_release(potparm)
1038 : TYPE(pair_potential_p_type), POINTER :: potparm
1039 :
1040 : INTEGER :: i
1041 :
1042 2733 : IF (ASSOCIATED(potparm)) THEN
1043 2733 : IF (ASSOCIATED(potparm%pot)) THEN
1044 12817 : DO i = 1, SIZE(potparm%pot)
1045 12817 : CALL pair_potential_single_release(potparm%pot(i)%pot)
1046 : END DO
1047 2733 : DEALLOCATE (potparm%pot)
1048 : END IF
1049 2733 : DEALLOCATE (potparm)
1050 : END IF
1051 2733 : NULLIFY (potparm)
1052 2733 : END SUBROUTINE pair_potential_p_release
1053 :
1054 : ! **************************************************************************************************
1055 : !> \brief Copy structures between two pair_potential_p_type
1056 : !> \param source ...
1057 : !> \param dest ...
1058 : !> \param istart ...
1059 : !> \param iend ...
1060 : !> \author Teodoro Laino [Teo] 11.2005
1061 : ! **************************************************************************************************
1062 654 : SUBROUTINE pair_potential_p_copy(source, dest, istart, iend)
1063 : TYPE(pair_potential_p_type), POINTER :: source, dest
1064 : INTEGER, INTENT(IN), OPTIONAL :: istart, iend
1065 :
1066 : INTEGER :: i, l_end, l_start
1067 :
1068 654 : CPASSERT(ASSOCIATED(source))
1069 654 : CPASSERT(ASSOCIATED(dest))
1070 654 : l_start = LBOUND(source%pot, 1)
1071 654 : l_end = UBOUND(source%pot, 1)
1072 654 : IF (PRESENT(istart)) l_start = istart
1073 654 : IF (PRESENT(iend)) l_end = iend
1074 2080 : DO i = l_start, l_end
1075 1426 : IF (.NOT. ASSOCIATED(source%pot(i)%pot)) THEN
1076 0 : CALL pair_potential_single_create(source%pot(i)%pot)
1077 : END IF
1078 2080 : CALL pair_potential_single_copy(source%pot(i)%pot, dest%pot(i)%pot)
1079 : END DO
1080 654 : END SUBROUTINE pair_potential_p_copy
1081 :
1082 : ! **************************************************************************************************
1083 : !> \brief Cleans the potential parameter type
1084 : !> \param p ...
1085 : !> \param lb1_new ...
1086 : !> \param ub1_new ...
1087 : !> \param lj ...
1088 : !> \param lj_charmm ...
1089 : !> \param williams ...
1090 : !> \param goodwin ...
1091 : !> \param eam ...
1092 : !> \param nequip ...
1093 : !> \param bmhft ...
1094 : !> \param bmhftd ...
1095 : !> \param ipbv ...
1096 : !> \param buck4r ...
1097 : !> \param buckmo ...
1098 : !> \param gp ...
1099 : !> \param tersoff ...
1100 : !> \param siepmann ...
1101 : !> \param gal ...
1102 : !> \param gal21 ...
1103 : !> \param tab ...
1104 : !> \param deepmd ...
1105 : !> \param ace ...
1106 : !> \author Teodoro Laino [Teo] 11.2005
1107 : ! **************************************************************************************************
1108 2406 : SUBROUTINE pair_potential_reallocate(p, lb1_new, ub1_new, lj, lj_charmm, williams, goodwin, eam, &
1109 : nequip, bmhft, bmhftd, ipbv, buck4r, buckmo, &
1110 : gp, tersoff, siepmann, gal, gal21, tab, deepmd, ace)
1111 : TYPE(pair_potential_p_type), POINTER :: p
1112 : INTEGER, INTENT(IN) :: lb1_new, ub1_new
1113 : LOGICAL, INTENT(IN), OPTIONAL :: lj, lj_charmm, williams, goodwin, eam, nequip, bmhft, &
1114 : bmhftd, ipbv, buck4r, buckmo, gp, tersoff, siepmann, gal, gal21, tab, deepmd, ace
1115 :
1116 : INTEGER :: i, ipot, lb1_old, std_dim, ub1_old
1117 : LOGICAL :: check, lace, lbmhft, lbmhftd, lbuck4r, lbuckmo, ldeepmd, leam, lgal, lgal21, &
1118 : lgoodwin, lgp, lipbv, llj, llj_charmm, lnequip, lsiepmann, ltab, ltersoff, lwilliams
1119 : TYPE(pair_potential_p_type), POINTER :: work
1120 :
1121 2406 : NULLIFY (work)
1122 2406 : ipot = 0
1123 2406 : llj = .FALSE.; IF (PRESENT(lj)) llj = lj
1124 2406 : llj_charmm = .FALSE.; IF (PRESENT(lj_charmm)) llj_charmm = lj_charmm
1125 2406 : lwilliams = .FALSE.; IF (PRESENT(williams)) lwilliams = williams
1126 2406 : lgoodwin = .FALSE.; IF (PRESENT(goodwin)) lgoodwin = goodwin
1127 2406 : leam = .FALSE.; IF (PRESENT(eam)) leam = eam
1128 2406 : lnequip = .FALSE.; IF (PRESENT(nequip)) lnequip = nequip
1129 2406 : lace = .FALSE.; IF (PRESENT(ace)) lace = ace
1130 2406 : ldeepmd = .FALSE.; IF (PRESENT(deepmd)) ldeepmd = deepmd
1131 2406 : lbmhft = .FALSE.; IF (PRESENT(bmhft)) lbmhft = bmhft
1132 2406 : lbmhftd = .FALSE.; IF (PRESENT(bmhftd)) lbmhftd = bmhftd
1133 2406 : lipbv = .FALSE.; IF (PRESENT(ipbv)) lipbv = ipbv
1134 2406 : lbuck4r = .FALSE.; IF (PRESENT(buck4r)) lbuck4r = buck4r
1135 2406 : lbuckmo = .FALSE.; IF (PRESENT(buckmo)) lbuckmo = buckmo
1136 2406 : lgp = .FALSE.; IF (PRESENT(gp)) lgp = gp
1137 2406 : ltersoff = .FALSE.; IF (PRESENT(tersoff)) ltersoff = tersoff
1138 2406 : lsiepmann = .FALSE.; IF (PRESENT(siepmann)) lsiepmann = siepmann
1139 2406 : lgal = .FALSE.; IF (PRESENT(gal)) lgal = gal
1140 2406 : lgal21 = .FALSE.; IF (PRESENT(gal21)) lgal21 = gal21
1141 2406 : ltab = .FALSE.; IF (PRESENT(tab)) ltab = tab
1142 :
1143 2406 : IF (llj) THEN
1144 0 : ipot = lj_type
1145 : check = .NOT. (llj_charmm .OR. lwilliams .OR. lgoodwin .OR. leam .OR. lnequip &
1146 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1147 0 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1148 0 : CPASSERT(check)
1149 : END IF
1150 2406 : IF (llj_charmm) THEN
1151 1026 : ipot = lj_charmm_type
1152 : check = .NOT. (llj .OR. lwilliams .OR. lgoodwin .OR. leam .OR. lnequip &
1153 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1154 1026 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1155 0 : CPASSERT(check)
1156 : END IF
1157 2406 : IF (lwilliams) THEN
1158 391 : ipot = wl_type
1159 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. leam .OR. lnequip &
1160 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1161 391 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1162 0 : CPASSERT(check)
1163 : END IF
1164 2406 : IF (lgoodwin) THEN
1165 0 : ipot = gw_type
1166 : check = .NOT. (llj .OR. llj_charmm .OR. lwilliams .OR. leam .OR. lnequip &
1167 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1168 0 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1169 0 : CPASSERT(check)
1170 : END IF
1171 2406 : IF (leam) THEN
1172 12 : ipot = ea_type
1173 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. lnequip &
1174 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1175 12 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1176 0 : CPASSERT(check)
1177 : END IF
1178 2406 : IF (lnequip) THEN
1179 6 : ipot = nequip_type
1180 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam &
1181 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1182 6 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1183 0 : CPASSERT(check)
1184 : END IF
1185 2406 : IF (lace) THEN
1186 6 : ipot = ace_type
1187 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1188 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp &
1189 6 : .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd)
1190 0 : CPASSERT(check)
1191 : END IF
1192 2406 : IF (ldeepmd) THEN
1193 2 : ipot = deepmd_type
1194 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1195 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp &
1196 2 : .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. lace)
1197 0 : CPASSERT(check)
1198 : END IF
1199 2406 : IF (lbmhft) THEN
1200 4 : ipot = ft_type
1201 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1202 : .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1203 4 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1204 0 : CPASSERT(check)
1205 : END IF
1206 2406 : IF (lbmhftd) THEN
1207 18 : ipot = ftd_type
1208 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1209 : .OR. lbmhft .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1210 18 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1211 0 : CPASSERT(check)
1212 : END IF
1213 2406 : IF (lipbv) THEN
1214 16 : ipot = ip_type
1215 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1216 : .OR. lbmhft .OR. lbmhftd .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1217 16 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1218 0 : CPASSERT(check)
1219 : END IF
1220 2406 : IF (lbuck4r) THEN
1221 282 : ipot = b4_type
1222 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1223 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuckmo .OR. lgp .OR. ltersoff &
1224 282 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1225 0 : CPASSERT(check)
1226 : END IF
1227 2406 : IF (lbuckmo) THEN
1228 6 : ipot = bm_type
1229 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1230 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. ltersoff &
1231 6 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1232 0 : CPASSERT(check)
1233 : END IF
1234 2406 : IF (ltersoff) THEN
1235 40 : ipot = tersoff_type
1236 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1237 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
1238 40 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1239 0 : CPASSERT(check)
1240 : END IF
1241 2406 : IF (lsiepmann) THEN
1242 5 : ipot = siepmann_type
1243 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1244 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
1245 5 : .OR. ltersoff .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1246 0 : CPASSERT(check)
1247 : END IF
1248 2406 : IF (lgal) THEN
1249 1 : ipot = gal_type
1250 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1251 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
1252 1 : .OR. ltersoff .OR. lsiepmann .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1253 0 : CPASSERT(check)
1254 : END IF
1255 2406 : IF (lgal21) THEN
1256 1 : ipot = gal21_type
1257 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1258 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
1259 1 : .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. ltab .OR. ldeepmd .OR. lace)
1260 0 : CPASSERT(check)
1261 : END IF
1262 2406 : IF (lgp) THEN
1263 582 : ipot = gp_type
1264 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1265 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgal21 .OR. lbuckmo &
1266 582 : .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. ltab .OR. ldeepmd .OR. lace)
1267 0 : CPASSERT(check)
1268 : END IF
1269 2406 : IF (ltab) THEN
1270 8 : ipot = tab_type
1271 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1272 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lgal21 &
1273 8 : .OR. lbuckmo .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. lace)
1274 0 : CPASSERT(check)
1275 : END IF
1276 :
1277 2406 : lb1_old = 0
1278 2406 : ub1_old = 0
1279 2406 : IF (ASSOCIATED(p)) THEN
1280 327 : lb1_old = LBOUND(p%pot, 1)
1281 327 : ub1_old = UBOUND(p%pot, 1)
1282 327 : CALL pair_potential_p_create(work, lb=lb1_old, ub=ub1_old)
1283 327 : CALL pair_potential_p_copy(p, work)
1284 327 : CALL pair_potential_p_release(p)
1285 : END IF
1286 :
1287 2406 : CALL pair_potential_p_create(p, lb=lb1_new, ub=ub1_new)
1288 2406 : IF (ASSOCIATED(work)) THEN
1289 327 : CALL pair_potential_p_copy(work, p, istart=lb1_old, iend=ub1_old)
1290 : END IF
1291 2406 : std_dim = 1
1292 11064 : DO i = ub1_old + 1, ub1_new
1293 8658 : check = (SIZE(p%pot(i)%pot%type) == std_dim) .AND. (SIZE(p%pot(i)%pot%type) == std_dim)
1294 8658 : CPASSERT(check)
1295 17316 : p%pot(i)%pot%type = nn_type
1296 8658 : p%pot(i)%pot%shell_type = nosh_nosh
1297 8658 : p%pot(i)%pot%undef = .TRUE.
1298 8658 : p%pot(i)%pot%no_mb = .FALSE.
1299 8658 : p%pot(i)%pot%no_pp = .FALSE.
1300 8658 : p%pot(i)%pot%at1 = 'NULL'
1301 8658 : p%pot(i)%pot%at2 = 'NULL'
1302 8658 : p%pot(i)%pot%set(std_dim)%rmin = not_initialized
1303 8658 : p%pot(i)%pot%set(std_dim)%rmax = not_initialized
1304 3836 : SELECT CASE (ipot)
1305 : CASE (lj_type, lj_charmm_type)
1306 3836 : CALL pair_potential_lj_create(p%pot(i)%pot%set(std_dim)%lj)
1307 : CASE (wl_type)
1308 1039 : CALL pair_potential_williams_create(p%pot(i)%pot%set(std_dim)%willis)
1309 : CASE (gw_type)
1310 0 : CALL pair_potential_goodwin_create(p%pot(i)%pot%set(std_dim)%goodwin)
1311 : CASE (ea_type)
1312 20 : CALL pair_potential_eam_create(p%pot(i)%pot%set(std_dim)%eam)
1313 : CASE (nequip_type, allegro_type, mace_type)
1314 14 : CALL pair_potential_nequip_create(p%pot(i)%pot%set(std_dim)%nequip)
1315 : CASE (ace_type)
1316 18 : CALL pair_potential_ace_create(p%pot(i)%pot%set(std_dim)%ace)
1317 : CASE (deepmd_type)
1318 6 : CALL pair_potential_deepmd_create(p%pot(i)%pot%set(std_dim)%deepmd)
1319 : CASE (ft_type)
1320 12 : CALL pair_potential_bmhft_create(p%pot(i)%pot%set(std_dim)%ft)
1321 : CASE (ftd_type)
1322 66 : CALL pair_potential_bmhftd_create(p%pot(i)%pot%set(std_dim)%ftd)
1323 : CASE (ip_type)
1324 48 : CALL pair_potential_ipbv_create(p%pot(i)%pot%set(std_dim)%ipbv)
1325 : CASE (b4_type)
1326 282 : CALL pair_potential_buck4r_create(p%pot(i)%pot%set(std_dim)%buck4r)
1327 : CASE (bm_type)
1328 14 : CALL pair_potential_buckmo_create(p%pot(i)%pot%set(std_dim)%buckmo)
1329 : CASE (gp_type)
1330 3228 : CALL pair_potential_gp_create(p%pot(i)%pot%set(std_dim)%gp)
1331 : CASE (tersoff_type)
1332 44 : CALL pair_potential_tersoff_create(p%pot(i)%pot%set(std_dim)%tersoff)
1333 : CASE (siepmann_type)
1334 5 : CALL pair_potential_siepmann_create(p%pot(i)%pot%set(std_dim)%siepmann)
1335 : CASE (gal_type)
1336 1 : CALL pair_potential_gal_create(p%pot(i)%pot%set(std_dim)%gal)
1337 : CASE (gal21_type)
1338 1 : CALL pair_potential_gal21_create(p%pot(i)%pot%set(std_dim)%gal21)
1339 : CASE (tab_type)
1340 8658 : CALL pair_potential_tab_create(p%pot(i)%pot%set(std_dim)%tab)
1341 : END SELECT
1342 8658 : NULLIFY (p%pot(i)%pot%spl_f)
1343 11064 : NULLIFY (p%pot(i)%pot%pair_spline_data)
1344 : END DO
1345 :
1346 2406 : IF (ASSOCIATED(work)) CALL pair_potential_p_release(work)
1347 2406 : END SUBROUTINE pair_potential_reallocate
1348 :
1349 : ! **************************************************************************************************
1350 : !> \brief Creates the generic potential type
1351 : !> \param gp ...
1352 : !> \author Teodoro Laino [teo] 11.2005
1353 : ! **************************************************************************************************
1354 6488 : SUBROUTINE pair_potential_gp_create(gp)
1355 : TYPE(gp_pot_type), POINTER :: gp
1356 :
1357 6488 : CPASSERT(.NOT. ASSOCIATED(gp))
1358 6488 : ALLOCATE (gp)
1359 6488 : CALL pair_potential_gp_clean(gp)
1360 6488 : END SUBROUTINE pair_potential_gp_create
1361 :
1362 : ! **************************************************************************************************
1363 : !> \brief Copy two generic potential type
1364 : !> \param gp_source ...
1365 : !> \param gp_dest ...
1366 : !> \author Teodoro Laino [teo] 11.2005
1367 : ! **************************************************************************************************
1368 12742 : SUBROUTINE pair_potential_gp_copy(gp_source, gp_dest)
1369 : TYPE(gp_pot_type), POINTER :: gp_source, gp_dest
1370 :
1371 : INTEGER :: idim
1372 :
1373 12742 : IF (.NOT. ASSOCIATED(gp_source)) RETURN
1374 3260 : IF (ASSOCIATED(gp_dest)) CALL pair_potential_gp_release(gp_dest)
1375 3260 : CALL pair_potential_gp_create(gp_dest)
1376 3260 : gp_dest%myid = gp_source%myid
1377 3260 : gp_dest%potential = gp_source%potential
1378 3260 : gp_dest%variables = gp_source%variables
1379 3260 : IF (ALLOCATED(gp_source%parameters)) THEN
1380 3260 : idim = SIZE(gp_source%parameters)
1381 9780 : ALLOCATE (gp_dest%parameters(idim))
1382 22916 : gp_dest%parameters(:) = gp_source%parameters
1383 : END IF
1384 3260 : IF (ALLOCATED(gp_source%values)) THEN
1385 3260 : idim = SIZE(gp_source%values)
1386 9780 : ALLOCATE (gp_dest%values(idim))
1387 22916 : gp_dest%values(:) = gp_source%values
1388 : END IF
1389 : END SUBROUTINE pair_potential_gp_copy
1390 :
1391 : ! **************************************************************************************************
1392 : !> \brief Cleans the generic potential type
1393 : !> \param gp ...
1394 : !> \author Teodoro Laino [teo] 11.2005
1395 : ! **************************************************************************************************
1396 579661 : SUBROUTINE pair_potential_gp_clean(gp)
1397 : TYPE(gp_pot_type), POINTER :: gp
1398 :
1399 579661 : IF (.NOT. ASSOCIATED(gp)) RETURN
1400 6488 : gp%myid = 0
1401 6488 : gp%potential = ""
1402 6488 : gp%variables = ""
1403 6488 : IF (ALLOCATED(gp%values)) THEN
1404 0 : DEALLOCATE (gp%values)
1405 : END IF
1406 6488 : IF (ALLOCATED(gp%parameters)) THEN
1407 0 : DEALLOCATE (gp%parameters)
1408 : END IF
1409 : END SUBROUTINE pair_potential_gp_clean
1410 :
1411 : ! **************************************************************************************************
1412 : !> \brief Destroys the generic potential type
1413 : !> \param gp ...
1414 : !> \author Teodoro Laino [teo] 11.2005
1415 : ! **************************************************************************************************
1416 528546 : SUBROUTINE pair_potential_gp_release(gp)
1417 : TYPE(gp_pot_type), POINTER :: gp
1418 :
1419 528546 : IF (ASSOCIATED(gp)) THEN
1420 6488 : IF (ALLOCATED(gp%parameters)) THEN
1421 6488 : DEALLOCATE (gp%parameters)
1422 : END IF
1423 6488 : IF (ALLOCATED(gp%values)) THEN
1424 6488 : DEALLOCATE (gp%values)
1425 : END IF
1426 6488 : DEALLOCATE (gp)
1427 : END IF
1428 528546 : NULLIFY (gp)
1429 528546 : END SUBROUTINE pair_potential_gp_release
1430 :
1431 : ! **************************************************************************************************
1432 : !> \brief Cleans the LJ potential type
1433 : !> \param lj ...
1434 : !> \author Teodoro Laino [teo] 11.2005
1435 : ! **************************************************************************************************
1436 507658 : SUBROUTINE pair_potential_lj_create(lj)
1437 : TYPE(lj_pot_type), POINTER :: lj
1438 :
1439 507658 : CPASSERT(.NOT. ASSOCIATED(lj))
1440 507658 : ALLOCATE (lj)
1441 507658 : CALL pair_potential_lj_clean(lj)
1442 507658 : END SUBROUTINE pair_potential_lj_create
1443 :
1444 : ! **************************************************************************************************
1445 : !> \brief Copy two LJ potential type
1446 : !> \param lj_source ...
1447 : !> \param lj_dest ...
1448 : !> \author Teodoro Laino [teo] 11.2005
1449 : ! **************************************************************************************************
1450 12742 : SUBROUTINE pair_potential_lj_copy(lj_source, lj_dest)
1451 : TYPE(lj_pot_type), POINTER :: lj_source, lj_dest
1452 :
1453 12742 : IF (.NOT. ASSOCIATED(lj_source)) RETURN
1454 5188 : IF (ASSOCIATED(lj_dest)) CALL pair_potential_lj_release(lj_dest)
1455 5188 : CALL pair_potential_lj_create(lj_dest)
1456 5188 : lj_dest%epsilon = lj_source%epsilon
1457 5188 : lj_dest%sigma6 = lj_source%sigma6
1458 5188 : lj_dest%sigma12 = lj_source%sigma12
1459 : END SUBROUTINE pair_potential_lj_copy
1460 :
1461 : ! **************************************************************************************************
1462 : !> \brief Creates the LJ potential type
1463 : !> \param lj ...
1464 : !> \author Teodoro Laino [teo] 11.2005
1465 : ! **************************************************************************************************
1466 1080831 : SUBROUTINE pair_potential_lj_clean(lj)
1467 : TYPE(lj_pot_type), POINTER :: lj
1468 :
1469 1080831 : IF (.NOT. ASSOCIATED(lj)) RETURN
1470 527752 : lj%epsilon = 0.0_dp
1471 527752 : lj%sigma6 = 0.0_dp
1472 527752 : lj%sigma12 = 0.0_dp
1473 : END SUBROUTINE pair_potential_lj_clean
1474 :
1475 : ! **************************************************************************************************
1476 : !> \brief Destroys the LJ potential type
1477 : !> \param lj ...
1478 : !> \author Teodoro Laino [teo] 11.2005
1479 : ! **************************************************************************************************
1480 528548 : SUBROUTINE pair_potential_lj_release(lj)
1481 : TYPE(lj_pot_type), POINTER :: lj
1482 :
1483 528548 : IF (ASSOCIATED(lj)) THEN
1484 507658 : DEALLOCATE (lj)
1485 : END IF
1486 528548 : NULLIFY (lj)
1487 528548 : END SUBROUTINE pair_potential_lj_release
1488 :
1489 : ! **************************************************************************************************
1490 : !> \brief Creates the WILLIAMS potential type
1491 : !> \param willis ...
1492 : !> \author Teodoro Laino [teo] 11.2005
1493 : ! **************************************************************************************************
1494 3296 : SUBROUTINE pair_potential_williams_create(willis)
1495 : TYPE(williams_pot_type), POINTER :: willis
1496 :
1497 3296 : CPASSERT(.NOT. ASSOCIATED(willis))
1498 3296 : ALLOCATE (willis)
1499 3296 : CALL pair_potential_williams_clean(willis)
1500 3296 : END SUBROUTINE pair_potential_williams_create
1501 :
1502 : ! **************************************************************************************************
1503 : !> \brief Copy two WILLIAMS potential type
1504 : !> \param willis_source ...
1505 : !> \param willis_dest ...
1506 : !> \author Teodoro Laino [teo] 11.2005
1507 : ! **************************************************************************************************
1508 12742 : SUBROUTINE pair_potential_williams_copy(willis_source, willis_dest)
1509 : TYPE(williams_pot_type), POINTER :: willis_source, willis_dest
1510 :
1511 12742 : IF (.NOT. ASSOCIATED(willis_source)) RETURN
1512 2257 : IF (ASSOCIATED(willis_dest)) CALL pair_potential_williams_release(willis_dest)
1513 2257 : CALL pair_potential_williams_create(willis_dest)
1514 2257 : willis_dest%a = willis_source%a
1515 2257 : willis_dest%b = willis_source%b
1516 2257 : willis_dest%c = willis_source%c
1517 : END SUBROUTINE pair_potential_williams_copy
1518 :
1519 : ! **************************************************************************************************
1520 : !> \brief Creates the WILLIAMS potential type
1521 : !> \param willis ...
1522 : !> \author Teodoro Laino [teo] 11.2005
1523 : ! **************************************************************************************************
1524 576469 : SUBROUTINE pair_potential_williams_clean(willis)
1525 : TYPE(williams_pot_type), POINTER :: willis
1526 :
1527 576469 : IF (.NOT. ASSOCIATED(willis)) RETURN
1528 3346 : willis%a = 0.0_dp
1529 3346 : willis%b = 0.0_dp
1530 3346 : willis%c = 0.0_dp
1531 : END SUBROUTINE pair_potential_williams_clean
1532 :
1533 : ! **************************************************************************************************
1534 : !> \brief Destroys the WILLIAMS potential type
1535 : !> \param willis ...
1536 : !> \author Teodoro Laino [teo] 11.2005
1537 : ! **************************************************************************************************
1538 528548 : SUBROUTINE pair_potential_williams_release(willis)
1539 : TYPE(williams_pot_type), POINTER :: willis
1540 :
1541 528548 : IF (ASSOCIATED(willis)) THEN
1542 3296 : DEALLOCATE (willis)
1543 : END IF
1544 528548 : NULLIFY (willis)
1545 528548 : END SUBROUTINE pair_potential_williams_release
1546 :
1547 : ! **************************************************************************************************
1548 : !> \brief Creates the GOODWIN potential type
1549 : !> \param goodwin ...
1550 : !> \author Teodoro Laino [teo] 11.2005
1551 : ! **************************************************************************************************
1552 0 : SUBROUTINE pair_potential_goodwin_create(goodwin)
1553 : TYPE(goodwin_pot_type), POINTER :: goodwin
1554 :
1555 0 : CPASSERT(.NOT. ASSOCIATED(goodwin))
1556 0 : ALLOCATE (goodwin)
1557 0 : CALL pair_potential_goodwin_clean(goodwin)
1558 0 : END SUBROUTINE pair_potential_goodwin_create
1559 :
1560 : ! **************************************************************************************************
1561 : !> \brief Copy two GOODWIN potential type
1562 : !> \param goodwin_source ...
1563 : !> \param goodwin_dest ...
1564 : !> \author Teodoro Laino [teo] 11.2005
1565 : ! **************************************************************************************************
1566 12742 : SUBROUTINE pair_potential_goodwin_copy(goodwin_source, goodwin_dest)
1567 : TYPE(goodwin_pot_type), POINTER :: goodwin_source, goodwin_dest
1568 :
1569 12742 : IF (.NOT. ASSOCIATED(goodwin_source)) RETURN
1570 0 : IF (ASSOCIATED(goodwin_dest)) CALL pair_potential_goodwin_release(goodwin_dest)
1571 0 : CALL pair_potential_goodwin_create(goodwin_dest)
1572 0 : goodwin_dest%vr0 = goodwin_source%vr0
1573 0 : goodwin_dest%d = goodwin_source%d
1574 0 : goodwin_dest%dc = goodwin_source%dc
1575 0 : goodwin_dest%m = goodwin_source%m
1576 0 : goodwin_dest%mc = goodwin_source%mc
1577 : END SUBROUTINE pair_potential_goodwin_copy
1578 :
1579 : ! **************************************************************************************************
1580 : !> \brief Creates the GOODWIN potential type
1581 : !> \param goodwin ...
1582 : !> \author Teodoro Laino [teo] 11.2005
1583 : ! **************************************************************************************************
1584 573173 : SUBROUTINE pair_potential_goodwin_clean(goodwin)
1585 : TYPE(goodwin_pot_type), POINTER :: goodwin
1586 :
1587 573173 : IF (.NOT. ASSOCIATED(goodwin)) RETURN
1588 0 : goodwin%vr0 = 0.0_dp
1589 0 : goodwin%d = 0.0_dp
1590 0 : goodwin%dc = 0.0_dp
1591 0 : goodwin%m = 0.0_dp
1592 0 : goodwin%mc = 0.0_dp
1593 : END SUBROUTINE pair_potential_goodwin_clean
1594 :
1595 : ! **************************************************************************************************
1596 : !> \brief Destroys the GOODWIN potential type
1597 : !> \param goodwin ...
1598 : !> \author Teodoro Laino [teo] 11.2005
1599 : ! **************************************************************************************************
1600 528546 : SUBROUTINE pair_potential_goodwin_release(goodwin)
1601 : TYPE(goodwin_pot_type), POINTER :: goodwin
1602 :
1603 528546 : IF (ASSOCIATED(goodwin)) THEN
1604 0 : DEALLOCATE (goodwin)
1605 : END IF
1606 528546 : NULLIFY (goodwin)
1607 528546 : END SUBROUTINE pair_potential_goodwin_release
1608 :
1609 : ! **************************************************************************************************
1610 : !> \brief Creates the EAM potential type
1611 : !> \param eam ...
1612 : !> \author Teodoro Laino [teo] 11.2005
1613 : ! **************************************************************************************************
1614 44 : SUBROUTINE pair_potential_eam_create(eam)
1615 : TYPE(eam_pot_type), POINTER :: eam
1616 :
1617 44 : CPASSERT(.NOT. ASSOCIATED(eam))
1618 44 : ALLOCATE (eam)
1619 : NULLIFY (eam%rho, eam%phi, eam%frho, eam%rhoval, eam%rval, &
1620 : eam%rhop, eam%phip, eam%frhop)
1621 44 : CALL pair_potential_eam_clean(eam)
1622 44 : END SUBROUTINE pair_potential_eam_create
1623 :
1624 : ! **************************************************************************************************
1625 : !> \brief Copy two EAM potential type
1626 : !> \param eam_source ...
1627 : !> \param eam_dest ...
1628 : !> \author Teodoro Laino [teo] 11.2005
1629 : ! **************************************************************************************************
1630 12742 : SUBROUTINE pair_potential_eam_copy(eam_source, eam_dest)
1631 : TYPE(eam_pot_type), POINTER :: eam_source, eam_dest
1632 :
1633 12742 : IF (.NOT. ASSOCIATED(eam_source)) RETURN
1634 24 : IF (ASSOCIATED(eam_dest)) CALL pair_potential_eam_release(eam_dest)
1635 24 : CALL pair_potential_eam_create(eam_dest)
1636 24 : eam_dest%eam_file_name = eam_source%eam_file_name
1637 24 : eam_dest%drar = eam_source%drar
1638 24 : eam_dest%drhoar = eam_source%drhoar
1639 24 : eam_dest%acutal = eam_source%acutal
1640 24 : eam_dest%npoints = eam_source%npoints
1641 : ! Allocate arrays with the proper size
1642 24 : CALL reallocate(eam_dest%rho, 1, eam_dest%npoints)
1643 24 : CALL reallocate(eam_dest%rhop, 1, eam_dest%npoints)
1644 24 : CALL reallocate(eam_dest%phi, 1, eam_dest%npoints)
1645 24 : CALL reallocate(eam_dest%phip, 1, eam_dest%npoints)
1646 24 : CALL reallocate(eam_dest%frho, 1, eam_dest%npoints)
1647 24 : CALL reallocate(eam_dest%frhop, 1, eam_dest%npoints)
1648 24 : CALL reallocate(eam_dest%rval, 1, eam_dest%npoints)
1649 24 : CALL reallocate(eam_dest%rhoval, 1, eam_dest%npoints)
1650 132024 : eam_dest%rho = eam_source%rho
1651 132024 : eam_dest%phi = eam_source%phi
1652 132024 : eam_dest%frho = eam_source%frho
1653 132024 : eam_dest%rhoval = eam_source%rhoval
1654 132024 : eam_dest%rval = eam_source%rval
1655 132024 : eam_dest%rhop = eam_source%rhop
1656 132024 : eam_dest%phip = eam_source%phip
1657 132024 : eam_dest%frhop = eam_source%frhop
1658 : END SUBROUTINE pair_potential_eam_copy
1659 :
1660 : ! **************************************************************************************************
1661 : !> \brief Creates the EAM potential type
1662 : !> \param eam ...
1663 : !> \author Teodoro Laino [teo] 11.2005
1664 : ! **************************************************************************************************
1665 573217 : SUBROUTINE pair_potential_eam_clean(eam)
1666 : TYPE(eam_pot_type), POINTER :: eam
1667 :
1668 573217 : IF (.NOT. ASSOCIATED(eam)) RETURN
1669 44 : eam%eam_file_name = 'NULL'
1670 44 : eam%drar = 0.0_dp
1671 44 : eam%drhoar = 0.0_dp
1672 44 : eam%acutal = 0.0_dp
1673 44 : eam%npoints = 0
1674 44 : CALL reallocate(eam%rho, 1, eam%npoints)
1675 44 : CALL reallocate(eam%rhop, 1, eam%npoints)
1676 44 : CALL reallocate(eam%phi, 1, eam%npoints)
1677 44 : CALL reallocate(eam%phip, 1, eam%npoints)
1678 44 : CALL reallocate(eam%frho, 1, eam%npoints)
1679 44 : CALL reallocate(eam%frhop, 1, eam%npoints)
1680 44 : CALL reallocate(eam%rval, 1, eam%npoints)
1681 44 : CALL reallocate(eam%rhoval, 1, eam%npoints)
1682 : END SUBROUTINE pair_potential_eam_clean
1683 :
1684 : ! **************************************************************************************************
1685 : !> \brief Destroys the EAM potential type
1686 : !> \param eam ...
1687 : !> \author Teodoro Laino [teo] 11.2005
1688 : ! **************************************************************************************************
1689 528546 : SUBROUTINE pair_potential_eam_release(eam)
1690 : TYPE(eam_pot_type), POINTER :: eam
1691 :
1692 528546 : IF (ASSOCIATED(eam)) THEN
1693 44 : IF (ASSOCIATED(eam%rho)) THEN
1694 44 : DEALLOCATE (eam%rho)
1695 : END IF
1696 44 : IF (ASSOCIATED(eam%rhop)) THEN
1697 44 : DEALLOCATE (eam%rhop)
1698 : END IF
1699 44 : IF (ASSOCIATED(eam%phi)) THEN
1700 44 : DEALLOCATE (eam%phi)
1701 : END IF
1702 44 : IF (ASSOCIATED(eam%phip)) THEN
1703 44 : DEALLOCATE (eam%phip)
1704 : END IF
1705 44 : IF (ASSOCIATED(eam%frho)) THEN
1706 44 : DEALLOCATE (eam%frho)
1707 : END IF
1708 44 : IF (ASSOCIATED(eam%frhop)) THEN
1709 44 : DEALLOCATE (eam%frhop)
1710 : END IF
1711 44 : IF (ASSOCIATED(eam%rval)) THEN
1712 44 : DEALLOCATE (eam%rval)
1713 : END IF
1714 44 : IF (ASSOCIATED(eam%rhoval)) THEN
1715 44 : DEALLOCATE (eam%rhoval)
1716 : END IF
1717 44 : DEALLOCATE (eam)
1718 : END IF
1719 528546 : END SUBROUTINE pair_potential_eam_release
1720 :
1721 : ! **************************************************************************************************
1722 : !> \brief Creates the ACE potential type
1723 : !> \param ace ...
1724 : !> \author
1725 : ! **************************************************************************************************
1726 36 : SUBROUTINE pair_potential_ace_create(ace)
1727 : TYPE(ace_pot_type), POINTER :: ace
1728 :
1729 36 : CPASSERT(.NOT. ASSOCIATED(ace))
1730 36 : ALLOCATE (ace)
1731 36 : END SUBROUTINE pair_potential_ace_create
1732 :
1733 : ! **************************************************************************************************
1734 : !> \brief Copy two ACE potential type
1735 : !> \param ace_source ...
1736 : !> \param ace_dest ...
1737 : !> \author
1738 : ! **************************************************************************************************
1739 12742 : SUBROUTINE pair_potential_ace_copy(ace_source, ace_dest)
1740 : TYPE(ace_pot_type), POINTER :: ace_source, ace_dest
1741 :
1742 12742 : IF (.NOT. ASSOCIATED(ace_source)) RETURN
1743 18 : NULLIFY (ace_dest)
1744 : IF (ASSOCIATED(ace_dest)) CALL pair_potential_ace_release(ace_dest)
1745 18 : CALL pair_potential_ace_create(ace_dest)
1746 18 : ace_dest = ace_source
1747 : END SUBROUTINE pair_potential_ace_copy
1748 :
1749 : ! **************************************************************************************************
1750 : !> \brief CLEAN the ACE potential type
1751 : !> \param ace ...
1752 : !> \author
1753 : ! **************************************************************************************************
1754 573173 : SUBROUTINE pair_potential_ace_clean(ace)
1755 : TYPE(ace_pot_type), POINTER :: ace
1756 :
1757 573173 : IF (.NOT. ASSOCIATED(ace)) RETURN
1758 0 : ace = ace_pot_type()
1759 : END SUBROUTINE pair_potential_ace_clean
1760 :
1761 : ! **************************************************************************************************
1762 : !> \brief Destroys the ACE potential type
1763 : !> \param ace ...
1764 : !> \author
1765 : ! **************************************************************************************************
1766 528546 : SUBROUTINE pair_potential_ace_release(ace)
1767 : TYPE(ace_pot_type), POINTER :: ace
1768 :
1769 528546 : IF (ASSOCIATED(ace)) THEN
1770 36 : DEALLOCATE (ace)
1771 : END IF
1772 528546 : END SUBROUTINE pair_potential_ace_release
1773 :
1774 : ! **************************************************************************************************
1775 : !> \brief Creates the DEEPMD potential type
1776 : !> \param deepmd ...
1777 : !> \author Yongbin Zhuang 07.2019
1778 : ! **************************************************************************************************
1779 12 : SUBROUTINE pair_potential_deepmd_create(deepmd)
1780 : TYPE(deepmd_pot_type), POINTER :: deepmd
1781 :
1782 12 : CPASSERT(.NOT. ASSOCIATED(deepmd))
1783 12 : ALLOCATE (deepmd)
1784 12 : END SUBROUTINE pair_potential_deepmd_create
1785 :
1786 : ! **************************************************************************************************
1787 : !> \brief Copy two DEEPMD potential type
1788 : !> \param deepmd_source ...
1789 : !> \param deepmd_dest ...
1790 : !> \author Yongbin Zhuang 07.2019
1791 : ! **************************************************************************************************
1792 12742 : SUBROUTINE pair_potential_deepmd_copy(deepmd_source, deepmd_dest)
1793 : TYPE(deepmd_pot_type), POINTER :: deepmd_source, deepmd_dest
1794 :
1795 12742 : IF (.NOT. ASSOCIATED(deepmd_source)) RETURN
1796 6 : NULLIFY (deepmd_dest)
1797 : IF (ASSOCIATED(deepmd_dest)) CALL pair_potential_deepmd_release(deepmd_dest)
1798 6 : CALL pair_potential_deepmd_create(deepmd_dest)
1799 6 : deepmd_dest = deepmd_source
1800 : END SUBROUTINE pair_potential_deepmd_copy
1801 :
1802 : ! **************************************************************************************************
1803 : !> \brief CLEAN the DEEPMD potential type
1804 : !> \param deepmd ...
1805 : !> \author Yongbin Zhuang 07.2019
1806 : ! **************************************************************************************************
1807 573173 : SUBROUTINE pair_potential_deepmd_clean(deepmd)
1808 : TYPE(deepmd_pot_type), POINTER :: deepmd
1809 :
1810 573173 : IF (.NOT. ASSOCIATED(deepmd)) RETURN
1811 0 : deepmd = deepmd_pot_type()
1812 : END SUBROUTINE pair_potential_deepmd_clean
1813 :
1814 : ! **************************************************************************************************
1815 : !> \brief Destroys the DEEPMD potential type
1816 : !> \param deepmd ...
1817 : !> \author Yongbin Zhuang 07.2019
1818 : ! **************************************************************************************************
1819 528546 : SUBROUTINE pair_potential_deepmd_release(deepmd)
1820 : TYPE(deepmd_pot_type), POINTER :: deepmd
1821 :
1822 528546 : IF (ASSOCIATED(deepmd)) THEN
1823 12 : DEALLOCATE (deepmd)
1824 : END IF
1825 528546 : END SUBROUTINE pair_potential_deepmd_release
1826 :
1827 : ! **************************************************************************************************
1828 : !> \brief Creates the NEQUIP potential type
1829 : !> \param nequip ...
1830 : !> \author Gabriele Tocci 2023
1831 : ! **************************************************************************************************
1832 28 : SUBROUTINE pair_potential_nequip_create(nequip)
1833 : TYPE(nequip_pot_type), POINTER :: nequip
1834 :
1835 28 : CPASSERT(.NOT. ASSOCIATED(nequip))
1836 28 : ALLOCATE (nequip)
1837 28 : END SUBROUTINE pair_potential_nequip_create
1838 :
1839 : ! **************************************************************************************************
1840 : !> \brief Copy two NEQUIP potential type
1841 : !> \param nequip_source ...
1842 : !> \param nequip_dest ...
1843 : !> \author Gabriele Tocci 2023
1844 : ! **************************************************************************************************
1845 12742 : SUBROUTINE pair_potential_nequip_copy(nequip_source, nequip_dest)
1846 : TYPE(nequip_pot_type), POINTER :: nequip_source, nequip_dest
1847 :
1848 12742 : IF (.NOT. ASSOCIATED(nequip_source)) RETURN
1849 14 : IF (ASSOCIATED(nequip_dest)) CALL pair_potential_nequip_release(nequip_dest)
1850 14 : CALL pair_potential_nequip_create(nequip_dest)
1851 14 : nequip_dest = nequip_source
1852 :
1853 : END SUBROUTINE pair_potential_nequip_copy
1854 :
1855 : ! **************************************************************************************************
1856 : !> \brief Creates the NEQUIP potential type
1857 : !> \param nequip ...
1858 : !> \author Gabriele Tocci 2023
1859 : ! **************************************************************************************************
1860 573173 : SUBROUTINE pair_potential_nequip_clean(nequip)
1861 : TYPE(nequip_pot_type), POINTER :: nequip
1862 :
1863 573173 : IF (.NOT. ASSOCIATED(nequip)) RETURN
1864 0 : nequip = nequip_pot_type()
1865 :
1866 : END SUBROUTINE pair_potential_nequip_clean
1867 :
1868 : ! **************************************************************************************************
1869 : !> \brief Destroys the NEQUIP potential type
1870 : !> \param nequip ...
1871 : !> \author Gabriele Tocci 2023
1872 : ! **************************************************************************************************
1873 528546 : SUBROUTINE pair_potential_nequip_release(nequip)
1874 : TYPE(nequip_pot_type), POINTER :: nequip
1875 :
1876 528546 : IF (ASSOCIATED(nequip)) THEN
1877 28 : DEALLOCATE (nequip)
1878 : END IF
1879 528546 : END SUBROUTINE pair_potential_nequip_release
1880 :
1881 : ! **************************************************************************************************
1882 : !> \brief Creates the BMHFT (TOSI-FUMI) potential type
1883 : !> \param ft ...
1884 : !> \author Teodoro Laino [teo] 11.2005
1885 : ! **************************************************************************************************
1886 24 : SUBROUTINE pair_potential_bmhft_create(ft)
1887 : TYPE(ft_pot_type), POINTER :: ft
1888 :
1889 24 : CPASSERT(.NOT. ASSOCIATED(ft))
1890 24 : ALLOCATE (ft)
1891 24 : CALL pair_potential_bmhft_clean(ft)
1892 24 : END SUBROUTINE pair_potential_bmhft_create
1893 :
1894 : ! **************************************************************************************************
1895 : !> \brief Copy two BMHFT (TOSI-FUMI) potential type
1896 : !> \param ft_source ...
1897 : !> \param ft_dest ...
1898 : !> \author Teodoro Laino [teo] 11.2005
1899 : ! **************************************************************************************************
1900 12742 : SUBROUTINE pair_potential_bmhft_copy(ft_source, ft_dest)
1901 : TYPE(ft_pot_type), POINTER :: ft_source, ft_dest
1902 :
1903 12742 : IF (.NOT. ASSOCIATED(ft_source)) RETURN
1904 12 : IF (ASSOCIATED(ft_dest)) CALL pair_potential_bmhft_release(ft_dest)
1905 12 : CALL pair_potential_bmhft_create(ft_dest)
1906 12 : ft_dest%A = ft_source%A
1907 12 : ft_dest%B = ft_source%B
1908 12 : ft_dest%C = ft_source%C
1909 12 : ft_dest%D = ft_source%D
1910 : END SUBROUTINE pair_potential_bmhft_copy
1911 :
1912 : ! **************************************************************************************************
1913 : !> \brief Creates the BMHFT (TOSI-FUMI) potential type
1914 : !> \param ft ...
1915 : !> \author Teodoro Laino [teo] 11.2005
1916 : ! **************************************************************************************************
1917 573197 : SUBROUTINE pair_potential_bmhft_clean(ft)
1918 : TYPE(ft_pot_type), POINTER :: ft
1919 :
1920 573197 : IF (.NOT. ASSOCIATED(ft)) RETURN
1921 24 : ft%A = 0.0_dp
1922 24 : ft%B = 0.0_dp
1923 24 : ft%C = 0.0_dp
1924 24 : ft%D = 0.0_dp
1925 : END SUBROUTINE pair_potential_bmhft_clean
1926 :
1927 : ! **************************************************************************************************
1928 : !> \brief Destroys the BMHFT potential type
1929 : !> \param ft ...
1930 : !> \author Teodoro Laino [teo] 11.2005
1931 : ! **************************************************************************************************
1932 528546 : SUBROUTINE pair_potential_bmhft_release(ft)
1933 : TYPE(ft_pot_type), POINTER :: ft
1934 :
1935 528546 : IF (ASSOCIATED(ft)) THEN
1936 24 : DEALLOCATE (ft)
1937 : END IF
1938 528546 : NULLIFY (ft)
1939 528546 : END SUBROUTINE pair_potential_bmhft_release
1940 :
1941 : ! **************************************************************************************************
1942 : !> \brief Creates the BMHFTD (damped TOSI-FUMI) potential type
1943 : !> \param ftd ...
1944 : !> \author Mathieu Salanne 05.2010
1945 : ! **************************************************************************************************
1946 132 : SUBROUTINE pair_potential_bmhftd_create(ftd)
1947 : TYPE(ftd_pot_type), POINTER :: ftd
1948 :
1949 132 : CPASSERT(.NOT. ASSOCIATED(ftd))
1950 528 : ALLOCATE (ftd)
1951 132 : CALL pair_potential_bmhftd_clean(ftd)
1952 132 : END SUBROUTINE pair_potential_bmhftd_create
1953 :
1954 : ! **************************************************************************************************
1955 : !> \brief Copy two BMHFTD (Damped TOSI-FUMI) potential type
1956 : !> \param ftd_source ...
1957 : !> \param ftd_dest ...
1958 : !> \author Mathieu Salanne 05.2010
1959 : ! **************************************************************************************************
1960 12742 : SUBROUTINE pair_potential_bmhftd_copy(ftd_source, ftd_dest)
1961 : TYPE(ftd_pot_type), POINTER :: ftd_source, ftd_dest
1962 :
1963 12742 : IF (.NOT. ASSOCIATED(ftd_source)) RETURN
1964 66 : IF (ASSOCIATED(ftd_dest)) CALL pair_potential_bmhftd_release(ftd_dest)
1965 66 : CALL pair_potential_bmhftd_create(ftd_dest)
1966 66 : ftd_dest%A = ftd_source%A
1967 66 : ftd_dest%B = ftd_source%B
1968 66 : ftd_dest%C = ftd_source%C
1969 66 : ftd_dest%D = ftd_source%D
1970 330 : ftd_dest%BD = ftd_source%BD
1971 : END SUBROUTINE pair_potential_bmhftd_copy
1972 :
1973 : ! **************************************************************************************************
1974 : !> \brief Cleans the BMHFTD (damped TOSI-FUMI) potential type
1975 : !> \param ftd ...
1976 : !> \author Mathieu Salanne
1977 : ! **************************************************************************************************
1978 573305 : SUBROUTINE pair_potential_bmhftd_clean(ftd)
1979 : TYPE(ftd_pot_type), POINTER :: ftd
1980 :
1981 573305 : IF (.NOT. ASSOCIATED(ftd)) RETURN
1982 132 : ftd%A = 0.0_dp
1983 132 : ftd%B = 0.0_dp
1984 132 : ftd%C = 0.0_dp
1985 132 : ftd%D = 0.0_dp
1986 396 : ftd%BD = 0.0_dp
1987 : END SUBROUTINE pair_potential_bmhftd_clean
1988 :
1989 : ! **************************************************************************************************
1990 : !> \brief Destroys the BMHFTD potential type
1991 : !> \param ftd ...
1992 : !> \author Mathieu Salanne 05.2010
1993 : ! **************************************************************************************************
1994 528546 : SUBROUTINE pair_potential_bmhftd_release(ftd)
1995 : TYPE(ftd_pot_type), POINTER :: ftd
1996 :
1997 528546 : IF (ASSOCIATED(ftd)) THEN
1998 132 : DEALLOCATE (ftd)
1999 : END IF
2000 528546 : NULLIFY (ftd)
2001 528546 : END SUBROUTINE pair_potential_bmhftd_release
2002 :
2003 : ! **************************************************************************************************
2004 : !> \brief Creates the IPBV potential type
2005 : !> \param ipbv ...
2006 : !> \author Teodoro Laino [teo] 11.2005
2007 : ! **************************************************************************************************
2008 96 : SUBROUTINE pair_potential_ipbv_create(ipbv)
2009 : TYPE(ipbv_pot_type), POINTER :: ipbv
2010 :
2011 96 : CPASSERT(.NOT. ASSOCIATED(ipbv))
2012 1536 : ALLOCATE (ipbv)
2013 96 : CALL pair_potential_ipbv_clean(ipbv)
2014 96 : END SUBROUTINE pair_potential_ipbv_create
2015 :
2016 : ! **************************************************************************************************
2017 : !> \brief Copy two IPBV potential type
2018 : !> \param ipbv_source ...
2019 : !> \param ipbv_dest ...
2020 : !> \author Teodoro Laino [teo] 11.2005
2021 : ! **************************************************************************************************
2022 12742 : SUBROUTINE pair_potential_ipbv_copy(ipbv_source, ipbv_dest)
2023 : TYPE(ipbv_pot_type), POINTER :: ipbv_source, ipbv_dest
2024 :
2025 12742 : IF (.NOT. ASSOCIATED(ipbv_source)) RETURN
2026 48 : IF (ASSOCIATED(ipbv_dest)) CALL pair_potential_ipbv_release(ipbv_dest)
2027 48 : CALL pair_potential_ipbv_create(ipbv_dest)
2028 1392 : ipbv_dest%a = ipbv_source%a
2029 48 : ipbv_dest%rcore = ipbv_source%rcore
2030 48 : ipbv_dest%b = ipbv_source%b
2031 48 : ipbv_dest%m = ipbv_source%m
2032 : END SUBROUTINE pair_potential_ipbv_copy
2033 :
2034 : ! **************************************************************************************************
2035 : !> \brief Creates the IPBV potential type
2036 : !> \param ipbv ...
2037 : !> \author Teodoro Laino [teo] 11.2005
2038 : ! **************************************************************************************************
2039 573269 : SUBROUTINE pair_potential_ipbv_clean(ipbv)
2040 : TYPE(ipbv_pot_type), POINTER :: ipbv
2041 :
2042 573269 : IF (.NOT. ASSOCIATED(ipbv)) RETURN
2043 1440 : ipbv%a = 0.0_dp
2044 96 : ipbv%rcore = 0.0_dp
2045 96 : ipbv%b = 0.0_dp
2046 96 : ipbv%m = 0.0_dp
2047 : END SUBROUTINE pair_potential_ipbv_clean
2048 :
2049 : ! **************************************************************************************************
2050 : !> \brief Destroys the IPBV potential type
2051 : !> \param ipbv ...
2052 : !> \author Teodoro Laino [teo] 11.2005
2053 : ! **************************************************************************************************
2054 528546 : SUBROUTINE pair_potential_ipbv_release(ipbv)
2055 : TYPE(ipbv_pot_type), POINTER :: ipbv
2056 :
2057 528546 : IF (ASSOCIATED(ipbv)) THEN
2058 96 : DEALLOCATE (ipbv)
2059 : END IF
2060 528546 : NULLIFY (ipbv)
2061 528546 : END SUBROUTINE pair_potential_ipbv_release
2062 :
2063 : ! **************************************************************************************************
2064 : !> \brief Creates the Buckingham 4 ranges potential type
2065 : !> \param buck4r ...
2066 : !> \author MI 10.2006
2067 : ! **************************************************************************************************
2068 566 : SUBROUTINE pair_potential_buck4r_create(buck4r)
2069 : TYPE(buck4ran_pot_type), POINTER :: buck4r
2070 :
2071 566 : CPASSERT(.NOT. ASSOCIATED(buck4r))
2072 14150 : ALLOCATE (buck4r)
2073 566 : CALL pair_potential_buck4r_clean(buck4r)
2074 566 : END SUBROUTINE pair_potential_buck4r_create
2075 :
2076 : ! **************************************************************************************************
2077 : !> \brief Copy two Buckingham 4 ranges potential type
2078 : !> \param buck4r_source ...
2079 : !> \param buck4r_dest ...
2080 : !> \author MI 10.2006
2081 : ! **************************************************************************************************
2082 12742 : SUBROUTINE pair_potential_buck4r_copy(buck4r_source, buck4r_dest)
2083 : TYPE(buck4ran_pot_type), POINTER :: buck4r_source, buck4r_dest
2084 :
2085 12742 : IF (.NOT. ASSOCIATED(buck4r_source)) RETURN
2086 284 : IF (ASSOCIATED(buck4r_dest)) CALL pair_potential_buck4r_release(buck4r_dest)
2087 284 : CALL pair_potential_buck4r_create(buck4r_dest)
2088 284 : buck4r_dest%a = buck4r_source%a
2089 284 : buck4r_dest%b = buck4r_source%b
2090 284 : buck4r_dest%c = buck4r_source%c
2091 284 : buck4r_dest%r1 = buck4r_source%r1
2092 284 : buck4r_dest%r2 = buck4r_source%r2
2093 284 : buck4r_dest%r3 = buck4r_source%r3
2094 6532 : buck4r_dest%poly1 = buck4r_source%poly1
2095 6532 : buck4r_dest%poly2 = buck4r_source%poly2
2096 284 : buck4r_dest%npoly1 = buck4r_source%npoly1
2097 284 : buck4r_dest%npoly2 = buck4r_source%npoly2
2098 : END SUBROUTINE pair_potential_buck4r_copy
2099 :
2100 : ! **************************************************************************************************
2101 : !> \brief Creates the Buckingham 4 ranges potential type
2102 : !> \param buck4r ...
2103 : !> \author MI 10.2006
2104 : ! **************************************************************************************************
2105 573739 : SUBROUTINE pair_potential_buck4r_clean(buck4r)
2106 : TYPE(buck4ran_pot_type), POINTER :: buck4r
2107 :
2108 573739 : IF (.NOT. ASSOCIATED(buck4r)) RETURN
2109 566 : buck4r%a = 0.0_dp
2110 566 : buck4r%b = 0.0_dp
2111 566 : buck4r%c = 0.0_dp
2112 566 : buck4r%r1 = 0.0_dp
2113 566 : buck4r%r2 = 0.0_dp
2114 566 : buck4r%r3 = 0.0_dp
2115 6792 : buck4r%poly1 = 0.0_dp
2116 566 : buck4r%npoly1 = 0
2117 6792 : buck4r%poly2 = 0.0_dp
2118 566 : buck4r%npoly2 = 0
2119 : END SUBROUTINE pair_potential_buck4r_clean
2120 :
2121 : ! **************************************************************************************************
2122 : !> \brief Destroys the Buckingham 4 ranges potential type
2123 : !> \param buck4r ...
2124 : !> \author MI 10.2006
2125 : ! **************************************************************************************************
2126 528546 : SUBROUTINE pair_potential_buck4r_release(buck4r)
2127 : TYPE(buck4ran_pot_type), POINTER :: buck4r
2128 :
2129 528546 : IF (ASSOCIATED(buck4r)) THEN
2130 566 : DEALLOCATE (buck4r)
2131 : END IF
2132 528546 : NULLIFY (buck4r)
2133 528546 : END SUBROUTINE pair_potential_buck4r_release
2134 :
2135 : ! **************************************************************************************************
2136 : !> \brief Creates the Buckingham plus Morse potential type
2137 : !> \param buckmo ...
2138 : !> \author MI 10.2006
2139 : ! **************************************************************************************************
2140 24 : SUBROUTINE pair_potential_buckmo_create(buckmo)
2141 : TYPE(buckmorse_pot_type), POINTER :: buckmo
2142 :
2143 24 : CPASSERT(.NOT. ASSOCIATED(buckmo))
2144 24 : ALLOCATE (buckmo)
2145 24 : CALL pair_potential_buckmo_clean(buckmo)
2146 24 : END SUBROUTINE pair_potential_buckmo_create
2147 :
2148 : ! **************************************************************************************************
2149 : !> \brief Copy two Buckingham plus Morse potential type
2150 : !> \param buckmo_source ...
2151 : !> \param buckmo_dest ...
2152 : !> \author MI 10.2006
2153 : ! **************************************************************************************************
2154 12742 : SUBROUTINE pair_potential_buckmo_copy(buckmo_source, buckmo_dest)
2155 : TYPE(buckmorse_pot_type), POINTER :: buckmo_source, buckmo_dest
2156 :
2157 12742 : IF (.NOT. ASSOCIATED(buckmo_source)) RETURN
2158 10 : IF (ASSOCIATED(buckmo_dest)) CALL pair_potential_buckmo_release(buckmo_dest)
2159 10 : CALL pair_potential_buckmo_create(buckmo_dest)
2160 10 : buckmo_dest%f0 = buckmo_source%f0
2161 10 : buckmo_dest%a1 = buckmo_source%a1
2162 10 : buckmo_dest%a2 = buckmo_source%a2
2163 10 : buckmo_dest%b1 = buckmo_source%b1
2164 10 : buckmo_dest%b2 = buckmo_source%b2
2165 10 : buckmo_dest%c = buckmo_source%c
2166 10 : buckmo_dest%d = buckmo_source%d
2167 10 : buckmo_dest%r0 = buckmo_source%r0
2168 10 : buckmo_dest%beta = buckmo_source%beta
2169 : END SUBROUTINE pair_potential_buckmo_copy
2170 :
2171 : ! **************************************************************************************************
2172 : !> \brief Creates the Buckingham plus Morse potential type
2173 : !> \param buckmo ...
2174 : !> \author MI 10.2006
2175 : ! **************************************************************************************************
2176 573197 : SUBROUTINE pair_potential_buckmo_clean(buckmo)
2177 : TYPE(buckmorse_pot_type), POINTER :: buckmo
2178 :
2179 573197 : IF (.NOT. ASSOCIATED(buckmo)) RETURN
2180 24 : buckmo%f0 = 0.0_dp
2181 24 : buckmo%a1 = 0.0_dp
2182 24 : buckmo%a2 = 0.0_dp
2183 24 : buckmo%b1 = 0.0_dp
2184 24 : buckmo%b2 = 0.0_dp
2185 24 : buckmo%c = 0.0_dp
2186 24 : buckmo%d = 0.0_dp
2187 24 : buckmo%r0 = 0.0_dp
2188 24 : buckmo%beta = 0.0_dp
2189 : END SUBROUTINE pair_potential_buckmo_clean
2190 :
2191 : ! **************************************************************************************************
2192 : !> \brief Destroys the Buckingham plus Morse potential type
2193 : !> \param buckmo ...
2194 : !> \author MI 10.2006
2195 : ! **************************************************************************************************
2196 528546 : SUBROUTINE pair_potential_buckmo_release(buckmo)
2197 : TYPE(buckmorse_pot_type), POINTER :: buckmo
2198 :
2199 528546 : IF (ASSOCIATED(buckmo)) THEN
2200 24 : DEALLOCATE (buckmo)
2201 : END IF
2202 528546 : NULLIFY (buckmo)
2203 528546 : END SUBROUTINE pair_potential_buckmo_release
2204 :
2205 : ! **************************************************************************************************
2206 : !> \brief Creates the Tersoff potential type
2207 : !> (Tersoff, J. PRB 39(8), 5566, 1989)
2208 : !> \param tersoff ...
2209 : ! **************************************************************************************************
2210 1568 : SUBROUTINE pair_potential_tersoff_create(tersoff)
2211 : TYPE(tersoff_pot_type), POINTER :: tersoff
2212 :
2213 1568 : CPASSERT(.NOT. ASSOCIATED(tersoff))
2214 1568 : ALLOCATE (tersoff)
2215 1568 : CALL pair_potential_tersoff_clean(tersoff)
2216 1568 : END SUBROUTINE pair_potential_tersoff_create
2217 :
2218 : ! **************************************************************************************************
2219 : !> \brief Copy two Tersoff potential type
2220 : !> (Tersoff, J. PRB 39(8), 5566, 1989)
2221 : !> \param tersoff_source ...
2222 : !> \param tersoff_dest ...
2223 : ! **************************************************************************************************
2224 12742 : SUBROUTINE pair_potential_tersoff_copy(tersoff_source, tersoff_dest)
2225 : TYPE(tersoff_pot_type), POINTER :: tersoff_source, tersoff_dest
2226 :
2227 12742 : IF (.NOT. ASSOCIATED(tersoff_source)) RETURN
2228 1524 : IF (ASSOCIATED(tersoff_dest)) CALL pair_potential_tersoff_release(tersoff_dest)
2229 1524 : CALL pair_potential_tersoff_create(tersoff_dest)
2230 1524 : tersoff_dest%A = tersoff_source%A
2231 1524 : tersoff_dest%B = tersoff_source%B
2232 1524 : tersoff_dest%lambda1 = tersoff_source%lambda1
2233 1524 : tersoff_dest%lambda2 = tersoff_source%lambda2
2234 1524 : tersoff_dest%alpha = tersoff_source%alpha
2235 1524 : tersoff_dest%beta = tersoff_source%beta
2236 1524 : tersoff_dest%n = tersoff_source%n
2237 1524 : tersoff_dest%c = tersoff_source%c
2238 1524 : tersoff_dest%d = tersoff_source%d
2239 1524 : tersoff_dest%h = tersoff_source%h
2240 1524 : tersoff_dest%lambda3 = tersoff_source%lambda3
2241 1524 : tersoff_dest%bigR = tersoff_source%bigR
2242 1524 : tersoff_dest%bigD = tersoff_source%bigD
2243 1524 : tersoff_dest%rcutsq = tersoff_source%rcutsq
2244 : END SUBROUTINE pair_potential_tersoff_copy
2245 :
2246 : ! **************************************************************************************************
2247 : !> \brief Creates the Tersoff potential type
2248 : !> (Tersoff, J. PRB 39(8), 5566, 1989)
2249 : !> \param tersoff ...
2250 : ! **************************************************************************************************
2251 574741 : SUBROUTINE pair_potential_tersoff_clean(tersoff)
2252 : TYPE(tersoff_pot_type), POINTER :: tersoff
2253 :
2254 574741 : IF (.NOT. ASSOCIATED(tersoff)) RETURN
2255 2974 : tersoff%A = 0.0_dp
2256 2974 : tersoff%B = 0.0_dp
2257 2974 : tersoff%lambda1 = 0.0_dp
2258 2974 : tersoff%lambda2 = 0.0_dp
2259 2974 : tersoff%alpha = 0.0_dp
2260 2974 : tersoff%beta = 0.0_dp
2261 2974 : tersoff%n = 0.0_dp
2262 2974 : tersoff%c = 0.0_dp
2263 2974 : tersoff%d = 0.0_dp
2264 2974 : tersoff%h = 0.0_dp
2265 2974 : tersoff%lambda3 = 0.0_dp
2266 2974 : tersoff%bigR = 0.0_dp
2267 2974 : tersoff%bigD = 0.0_dp
2268 2974 : tersoff%rcutsq = 0.0_dp
2269 : END SUBROUTINE pair_potential_tersoff_clean
2270 :
2271 : ! **************************************************************************************************
2272 : !> \brief Destroys the Tersoff
2273 : !> (Tersoff, J. PRB 39(8), 5566, 1989)
2274 : !> \param tersoff ...
2275 : ! **************************************************************************************************
2276 528546 : SUBROUTINE pair_potential_tersoff_release(tersoff)
2277 : TYPE(tersoff_pot_type), POINTER :: tersoff
2278 :
2279 528546 : IF (ASSOCIATED(tersoff)) THEN
2280 1568 : DEALLOCATE (tersoff)
2281 : END IF
2282 528546 : NULLIFY (tersoff)
2283 528546 : END SUBROUTINE pair_potential_tersoff_release
2284 :
2285 : ! **************************************************************************************************
2286 : !> \brief Creates the Siepmann-Sprik potential type
2287 : !> (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995)
2288 : !> \param siepmann ...
2289 : ! **************************************************************************************************
2290 10 : SUBROUTINE pair_potential_siepmann_create(siepmann)
2291 : TYPE(siepmann_pot_type), POINTER :: siepmann
2292 :
2293 10 : CPASSERT(.NOT. ASSOCIATED(siepmann))
2294 10 : ALLOCATE (siepmann)
2295 10 : CALL pair_potential_siepmann_clean(siepmann)
2296 10 : END SUBROUTINE pair_potential_siepmann_create
2297 : ! **************************************************************************************************
2298 : !> \brief Copy two Siepmann potential type
2299 : !> (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995)
2300 : !> \param siepmann_source ...
2301 : !> \param siepmann_dest ...
2302 : ! **************************************************************************************************
2303 12742 : SUBROUTINE pair_potential_siepmann_copy(siepmann_source, siepmann_dest)
2304 : TYPE(siepmann_pot_type), POINTER :: siepmann_source, siepmann_dest
2305 :
2306 12742 : IF (.NOT. ASSOCIATED(siepmann_source)) RETURN
2307 5 : IF (ASSOCIATED(siepmann_dest)) CALL pair_potential_siepmann_release(siepmann_dest)
2308 5 : CALL pair_potential_siepmann_create(siepmann_dest)
2309 5 : siepmann_dest%B = siepmann_source%B
2310 5 : siepmann_dest%D = siepmann_source%D
2311 5 : siepmann_dest%E = siepmann_source%E
2312 5 : siepmann_dest%F = siepmann_source%F
2313 5 : siepmann_dest%beta = siepmann_source%beta
2314 5 : siepmann_dest%rcutsq = siepmann_source%rcutsq
2315 5 : siepmann_dest%allow_oh_formation = siepmann_source%allow_oh_formation
2316 5 : siepmann_dest%allow_h3o_formation = siepmann_source%allow_h3o_formation
2317 5 : siepmann_dest%allow_o_formation = siepmann_source%allow_o_formation
2318 :
2319 : END SUBROUTINE pair_potential_siepmann_copy
2320 :
2321 : ! **************************************************************************************************
2322 : !> \brief Creates the Siepmann-Sprik potential type
2323 : !> (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995)
2324 : !> \param siepmann ...
2325 : ! **************************************************************************************************
2326 573183 : SUBROUTINE pair_potential_siepmann_clean(siepmann)
2327 : TYPE(siepmann_pot_type), POINTER :: siepmann
2328 :
2329 573183 : IF (.NOT. ASSOCIATED(siepmann)) RETURN
2330 10 : siepmann%B = 0.0_dp
2331 10 : siepmann%D = 0.0_dp
2332 10 : siepmann%E = 0.0_dp
2333 10 : siepmann%F = 0.0_dp
2334 10 : siepmann%beta = 0.0_dp
2335 10 : siepmann%rcutsq = 0.0_dp
2336 10 : siepmann%allow_oh_formation = .FALSE.
2337 10 : siepmann%allow_h3o_formation = .FALSE.
2338 10 : siepmann%allow_o_formation = .FALSE.
2339 :
2340 : END SUBROUTINE pair_potential_siepmann_clean
2341 :
2342 : ! **************************************************************************************************
2343 : !> \brief Destroys the Siepmann-Sprik potential
2344 : !> (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995)
2345 : !> \param siepmann ...
2346 : ! **************************************************************************************************
2347 528546 : SUBROUTINE pair_potential_siepmann_release(siepmann)
2348 : TYPE(siepmann_pot_type), POINTER :: siepmann
2349 :
2350 528546 : IF (ASSOCIATED(siepmann)) THEN
2351 10 : DEALLOCATE (siepmann)
2352 : END IF
2353 528546 : NULLIFY (siepmann)
2354 528546 : END SUBROUTINE pair_potential_siepmann_release
2355 :
2356 : ! **************************************************************************************************
2357 : !> \brief Creates the GAL19 potential type
2358 : !> (??)
2359 : !> \param gal ...
2360 : ! **************************************************************************************************
2361 2 : SUBROUTINE pair_potential_gal_create(gal)
2362 : TYPE(gal_pot_type), POINTER :: gal
2363 :
2364 2 : CPASSERT(.NOT. ASSOCIATED(gal))
2365 2 : ALLOCATE (gal)
2366 2 : CALL pair_potential_gal_clean(gal)
2367 2 : END SUBROUTINE pair_potential_gal_create
2368 :
2369 : ! **************************************************************************************************
2370 : !> \brief Copy two GAL potential type
2371 : !> (??)
2372 : !> \param gal_source ...
2373 : !> \param gal_dest ...
2374 : ! **************************************************************************************************
2375 12742 : SUBROUTINE pair_potential_gal_copy(gal_source, gal_dest)
2376 : TYPE(gal_pot_type), POINTER :: gal_source, gal_dest
2377 :
2378 12742 : IF (.NOT. ASSOCIATED(gal_source)) RETURN
2379 1 : IF (ASSOCIATED(gal_dest)) CALL pair_potential_gal_release(gal_dest)
2380 1 : CALL pair_potential_gal_create(gal_dest)
2381 1 : gal_dest%met1 = gal_source%met1
2382 1 : gal_dest%met2 = gal_source%met2
2383 1 : gal_dest%epsilon = gal_source%epsilon
2384 1 : gal_dest%bxy = gal_source%bxy
2385 1 : gal_dest%bz = gal_source%bz
2386 1 : gal_dest%r1 = gal_source%r1
2387 1 : gal_dest%r2 = gal_source%r2
2388 1 : gal_dest%a1 = gal_source%a1
2389 1 : gal_dest%a2 = gal_source%a2
2390 1 : gal_dest%a3 = gal_source%a3
2391 1 : gal_dest%a4 = gal_source%a4
2392 1 : gal_dest%a = gal_source%a
2393 1 : gal_dest%b = gal_source%b
2394 1 : gal_dest%c = gal_source%c
2395 3 : ALLOCATE (gal_dest%gcn(SIZE(gal_source%gcn)))
2396 1741 : gal_dest%gcn = gal_source%gcn
2397 1 : gal_dest%express = gal_source%express
2398 1 : gal_dest%rcutsq = gal_source%rcutsq
2399 :
2400 : END SUBROUTINE pair_potential_gal_copy
2401 :
2402 : ! **************************************************************************************************
2403 : !> \brief Creates the GAL19 potential type
2404 : !> (??)
2405 : !> \param gal ...
2406 : ! **************************************************************************************************
2407 573175 : SUBROUTINE pair_potential_gal_clean(gal)
2408 : TYPE(gal_pot_type), POINTER :: gal
2409 :
2410 573175 : IF (.NOT. ASSOCIATED(gal)) RETURN
2411 2 : gal%epsilon = 0.0_dp
2412 2 : gal%bxy = 0.0_dp
2413 2 : gal%bz = 0.0_dp
2414 2 : gal%r1 = 0.0_dp
2415 2 : gal%r2 = 0.0_dp
2416 2 : gal%a1 = 0.0_dp
2417 2 : gal%a2 = 0.0_dp
2418 2 : gal%a3 = 0.0_dp
2419 2 : gal%a4 = 0.0_dp
2420 2 : gal%a = 0.0_dp
2421 2 : gal%b = 0.0_dp
2422 2 : gal%c = 0.0_dp
2423 2 : gal%rcutsq = 0.0_dp
2424 2 : gal%express = .FALSE.
2425 :
2426 : END SUBROUTINE pair_potential_gal_clean
2427 :
2428 : ! **************************************************************************************************
2429 : !> \brief Destroys the GAL19 potential
2430 : !> (??)
2431 : !> \param gal ...
2432 : ! **************************************************************************************************
2433 528546 : SUBROUTINE pair_potential_gal_release(gal)
2434 : TYPE(gal_pot_type), POINTER :: gal
2435 :
2436 528546 : IF (ASSOCIATED(gal)) THEN
2437 2 : DEALLOCATE (gal%gcn)
2438 2 : DEALLOCATE (gal)
2439 : END IF
2440 528546 : NULLIFY (gal)
2441 528546 : END SUBROUTINE pair_potential_gal_release
2442 :
2443 : ! **************************************************************************************************
2444 : !> \brief Creates the GAL21 potential type
2445 : !> (??)
2446 : !> \param gal21 ...
2447 : ! **************************************************************************************************
2448 2 : SUBROUTINE pair_potential_gal21_create(gal21)
2449 : TYPE(gal21_pot_type), POINTER :: gal21
2450 :
2451 2 : CPASSERT(.NOT. ASSOCIATED(gal21))
2452 2 : ALLOCATE (gal21)
2453 2 : CALL pair_potential_gal21_clean(gal21)
2454 2 : END SUBROUTINE pair_potential_gal21_create
2455 :
2456 : ! **************************************************************************************************
2457 : !> \brief Copy two GAL21 potential type
2458 : !> (??)
2459 : !> \param gal21_source ...
2460 : !> \param gal21_dest ...
2461 : ! **************************************************************************************************
2462 12742 : SUBROUTINE pair_potential_gal21_copy(gal21_source, gal21_dest)
2463 : TYPE(gal21_pot_type), POINTER :: gal21_source, gal21_dest
2464 :
2465 12742 : IF (.NOT. ASSOCIATED(gal21_source)) RETURN
2466 1 : IF (ASSOCIATED(gal21_dest)) CALL pair_potential_gal21_release(gal21_dest)
2467 1 : CALL pair_potential_gal21_create(gal21_dest)
2468 1 : gal21_dest%met1 = gal21_source%met1
2469 1 : gal21_dest%met2 = gal21_source%met2
2470 1 : gal21_dest%epsilon1 = gal21_source%epsilon1
2471 1 : gal21_dest%epsilon2 = gal21_source%epsilon2
2472 1 : gal21_dest%epsilon3 = gal21_source%epsilon3
2473 1 : gal21_dest%bxy1 = gal21_source%bxy1
2474 1 : gal21_dest%bxy2 = gal21_source%bxy2
2475 1 : gal21_dest%bz1 = gal21_source%bz1
2476 1 : gal21_dest%bz2 = gal21_source%bz2
2477 1 : gal21_dest%r1 = gal21_source%r1
2478 1 : gal21_dest%r2 = gal21_source%r2
2479 1 : gal21_dest%a11 = gal21_source%a11
2480 1 : gal21_dest%a12 = gal21_source%a12
2481 1 : gal21_dest%a13 = gal21_source%a13
2482 1 : gal21_dest%a21 = gal21_source%a21
2483 1 : gal21_dest%a22 = gal21_source%a22
2484 1 : gal21_dest%a23 = gal21_source%a23
2485 1 : gal21_dest%a31 = gal21_source%a31
2486 1 : gal21_dest%a32 = gal21_source%a32
2487 1 : gal21_dest%a33 = gal21_source%a33
2488 1 : gal21_dest%a41 = gal21_source%a41
2489 1 : gal21_dest%a42 = gal21_source%a42
2490 1 : gal21_dest%a43 = gal21_source%a43
2491 1 : gal21_dest%AO1 = gal21_source%AO1
2492 1 : gal21_dest%AO2 = gal21_source%AO2
2493 1 : gal21_dest%BO1 = gal21_source%BO1
2494 1 : gal21_dest%BO2 = gal21_source%BO2
2495 1 : gal21_dest%c = gal21_source%c
2496 1 : gal21_dest%AH1 = gal21_source%AH1
2497 1 : gal21_dest%AH2 = gal21_source%AH2
2498 1 : gal21_dest%BH1 = gal21_source%BH1
2499 1 : gal21_dest%BH2 = gal21_source%BH2
2500 3 : ALLOCATE (gal21_dest%gcn(SIZE(gal21_source%gcn)))
2501 1741 : gal21_dest%gcn = gal21_source%gcn
2502 1 : gal21_dest%express = gal21_source%express
2503 1 : gal21_dest%rcutsq = gal21_source%rcutsq
2504 :
2505 : END SUBROUTINE pair_potential_gal21_copy
2506 :
2507 : ! **************************************************************************************************
2508 : !> \brief Creates the GAL21 potential type
2509 : !> (??)
2510 : !> \param gal21 ...
2511 : ! **************************************************************************************************
2512 573175 : SUBROUTINE pair_potential_gal21_clean(gal21)
2513 : TYPE(gal21_pot_type), POINTER :: gal21
2514 :
2515 573175 : IF (.NOT. ASSOCIATED(gal21)) RETURN
2516 2 : gal21%epsilon1 = 0.0_dp
2517 2 : gal21%epsilon2 = 0.0_dp
2518 2 : gal21%epsilon3 = 0.0_dp
2519 2 : gal21%bxy1 = 0.0_dp
2520 2 : gal21%bxy2 = 0.0_dp
2521 2 : gal21%bz1 = 0.0_dp
2522 2 : gal21%bz2 = 0.0_dp
2523 2 : gal21%r1 = 0.0_dp
2524 2 : gal21%r2 = 0.0_dp
2525 2 : gal21%a11 = 0.0_dp
2526 2 : gal21%a12 = 0.0_dp
2527 2 : gal21%a13 = 0.0_dp
2528 2 : gal21%a21 = 0.0_dp
2529 2 : gal21%a22 = 0.0_dp
2530 2 : gal21%a23 = 0.0_dp
2531 2 : gal21%a31 = 0.0_dp
2532 2 : gal21%a32 = 0.0_dp
2533 2 : gal21%a33 = 0.0_dp
2534 2 : gal21%a41 = 0.0_dp
2535 2 : gal21%a42 = 0.0_dp
2536 2 : gal21%a43 = 0.0_dp
2537 2 : gal21%AO1 = 0.0_dp
2538 2 : gal21%AO2 = 0.0_dp
2539 2 : gal21%BO1 = 0.0_dp
2540 2 : gal21%BO2 = 0.0_dp
2541 2 : gal21%c = 0.0_dp
2542 2 : gal21%AH1 = 0.0_dp
2543 2 : gal21%AH2 = 0.0_dp
2544 2 : gal21%BH1 = 0.0_dp
2545 2 : gal21%BH2 = 0.0_dp
2546 2 : gal21%rcutsq = 0.0_dp
2547 2 : gal21%express = .FALSE.
2548 :
2549 : END SUBROUTINE pair_potential_gal21_clean
2550 :
2551 : ! **************************************************************************************************
2552 : !> \brief Destroys the GAL21 potential
2553 : !> (??)
2554 : !> \param gal21 ...
2555 : ! **************************************************************************************************
2556 528546 : SUBROUTINE pair_potential_gal21_release(gal21)
2557 : TYPE(gal21_pot_type), POINTER :: gal21
2558 :
2559 528546 : IF (ASSOCIATED(gal21)) THEN
2560 2 : DEALLOCATE (gal21%gcn)
2561 2 : DEALLOCATE (gal21)
2562 : END IF
2563 528546 : NULLIFY (gal21)
2564 528546 : END SUBROUTINE pair_potential_gal21_release
2565 :
2566 : ! **************************************************************************************************
2567 : !> \brief Creates the TABPOT potential type
2568 : !> \param tab ...
2569 : !> \author Alex Mironenko, Da Teng 2019-2022
2570 : ! **************************************************************************************************
2571 48 : SUBROUTINE pair_potential_tab_create(tab)
2572 : TYPE(tab_pot_type), POINTER :: tab
2573 :
2574 48 : CPASSERT(.NOT. ASSOCIATED(tab))
2575 48 : ALLOCATE (tab)
2576 : NULLIFY (tab%r, tab%e, tab%f)
2577 48 : CALL pair_potential_tab_clean(tab)
2578 48 : END SUBROUTINE pair_potential_tab_create
2579 :
2580 : ! **************************************************************************************************
2581 : !> \brief Copy two TABPOT potential type
2582 : !> \param tab_source ...
2583 : !> \param tab_dest ...
2584 : ! **************************************************************************************************
2585 12742 : SUBROUTINE pair_potential_tab_copy(tab_source, tab_dest)
2586 : TYPE(tab_pot_type), POINTER :: tab_source, tab_dest
2587 :
2588 12742 : IF (.NOT. ASSOCIATED(tab_source)) RETURN
2589 24 : IF (ASSOCIATED(tab_dest)) CALL pair_potential_tab_release(tab_dest)
2590 24 : CALL pair_potential_tab_create(tab_dest)
2591 24 : tab_dest%tabpot_file_name = tab_source%tabpot_file_name
2592 24 : tab_dest%dr = tab_source%dr
2593 24 : tab_dest%rcut = tab_source%rcut
2594 24 : tab_dest%npoints = tab_source%npoints
2595 24 : tab_dest%index = tab_source%index
2596 : ! Allocate arrays with the proper size
2597 24 : CALL reallocate(tab_dest%r, 1, tab_dest%npoints)
2598 24 : CALL reallocate(tab_dest%e, 1, tab_dest%npoints)
2599 24 : CALL reallocate(tab_dest%f, 1, tab_dest%npoints)
2600 43800 : tab_dest%r = tab_source%r
2601 43800 : tab_dest%e = tab_source%e
2602 43800 : tab_dest%f = tab_source%f
2603 : END SUBROUTINE pair_potential_tab_copy
2604 :
2605 : ! **************************************************************************************************
2606 : !> \brief Creates the TABPOT potential type
2607 : !> \param tab ...
2608 : ! **************************************************************************************************
2609 573221 : SUBROUTINE pair_potential_tab_clean(tab)
2610 : TYPE(tab_pot_type), POINTER :: tab
2611 :
2612 573221 : IF (.NOT. ASSOCIATED(tab)) RETURN
2613 48 : tab%tabpot_file_name = 'NULL'
2614 48 : tab%dr = 0.0_dp
2615 48 : tab%rcut = 0.0_dp
2616 48 : tab%npoints = 0
2617 48 : tab%index = 0
2618 48 : CALL reallocate(tab%r, 1, tab%npoints)
2619 48 : CALL reallocate(tab%e, 1, tab%npoints)
2620 48 : CALL reallocate(tab%f, 1, tab%npoints)
2621 :
2622 : END SUBROUTINE pair_potential_tab_clean
2623 :
2624 : ! **************************************************************************************************
2625 : !> \brief Destroys the TABPOT potential type
2626 : !> \param tab ...
2627 : ! **************************************************************************************************
2628 528546 : SUBROUTINE pair_potential_tab_release(tab)
2629 : TYPE(tab_pot_type), POINTER :: tab
2630 :
2631 528546 : IF (ASSOCIATED(tab)) THEN
2632 48 : IF (ASSOCIATED(tab%r)) THEN
2633 48 : DEALLOCATE (tab%r)
2634 : END IF
2635 48 : IF (ASSOCIATED(tab%e)) THEN
2636 48 : DEALLOCATE (tab%e)
2637 : END IF
2638 48 : IF (ASSOCIATED(tab%f)) THEN
2639 48 : DEALLOCATE (tab%f)
2640 : END IF
2641 48 : DEALLOCATE (tab)
2642 : END IF
2643 528546 : END SUBROUTINE pair_potential_tab_release
2644 :
2645 0 : END MODULE pair_potential_types
2646 :
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