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 : POINTER, DIMENSION(:) :: parameters => NULL(), units => NULL()
238 : CHARACTER(LEN=default_string_length) :: variables = ""
239 : REAL(KIND=dp), DIMENSION(:), POINTER :: values => NULL()
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 68 : 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 68 : compare = .FALSE.
425 : ! Preliminary checks
426 :
427 68 : CPASSERT(ASSOCIATED(pot1%type))
428 68 : CPASSERT(ASSOCIATED(pot2%type))
429 68 : IF (SIZE(pot1%type) /= SIZE(pot2%type)) RETURN
430 136 : IF (ANY(pot1%type /= pot2%type)) RETURN
431 :
432 : ! Checking the real values of parameters
433 68 : CPASSERT(ASSOCIATED(pot1%set))
434 68 : CPASSERT(ASSOCIATED(pot2%set))
435 136 : DO i = 1, SIZE(pot1%type)
436 68 : mycompare = .FALSE.
437 68 : 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 68 : (pot1%set(i)%gal21%rcutsq == pot2%set(i)%gal21%rcutsq)) mycompare = .TRUE.
572 :
573 : END SELECT
574 : mycompare = mycompare .AND. &
575 68 : (pot1%set(i)%rmin == pot2%set(i)%rmin) .AND. (pot1%set(i)%rmax == pot2%set(i)%rmax)
576 68 : IF ((mycompare) .AND. (i == 1)) compare = .TRUE.
577 172 : compare = compare .AND. mycompare
578 : END DO
579 :
580 : END SUBROUTINE compare_pot
581 :
582 : ! **************************************************************************************************
583 : !> \brief Creates the potential parameter type
584 : !> \param potparm ...
585 : !> \param nset ...
586 : !> \author Teodoro Laino [teo] 11.2005
587 : ! **************************************************************************************************
588 525588 : SUBROUTINE pair_potential_single_create(potparm, nset)
589 : TYPE(pair_potential_single_type), POINTER :: potparm
590 : INTEGER, INTENT(IN), OPTIONAL :: nset
591 :
592 : INTEGER :: i, lnset
593 :
594 525588 : CPASSERT(.NOT. ASSOCIATED(potparm))
595 5781468 : ALLOCATE (potparm)
596 525588 : lnset = 1
597 525588 : IF (PRESENT(nset)) lnset = nset
598 : ! Standard allocation to size 1
599 1576764 : ALLOCATE (potparm%type(lnset))
600 2102360 : ALLOCATE (potparm%set(lnset))
601 : NULLIFY (potparm%spl_f, &
602 525588 : potparm%pair_spline_data)
603 1051184 : DO i = 1, lnset
604 525596 : potparm%set(i)%rmin = not_initialized
605 525596 : potparm%set(i)%rmax = not_initialized
606 : NULLIFY (potparm%set(i)%ipbv, &
607 525596 : potparm%set(i)%lj, &
608 525596 : potparm%set(i)%gp, &
609 525596 : potparm%set(i)%ft, &
610 525596 : potparm%set(i)%willis, &
611 525596 : potparm%set(i)%goodwin, &
612 525596 : potparm%set(i)%eam, &
613 525596 : potparm%set(i)%nequip, &
614 525596 : potparm%set(i)%ace, &
615 525596 : potparm%set(i)%deepmd, &
616 525596 : potparm%set(i)%buck4r, &
617 525596 : potparm%set(i)%buckmo, &
618 525596 : potparm%set(i)%tersoff, &
619 525596 : potparm%set(i)%siepmann, &
620 525596 : potparm%set(i)%gal, &
621 525596 : potparm%set(i)%gal21, &
622 525596 : potparm%set(i)%ftd, &
623 1051184 : potparm%set(i)%tab)
624 : END DO
625 525588 : CALL pair_potential_single_clean(potparm)
626 525588 : END SUBROUTINE pair_potential_single_create
627 :
628 : ! **************************************************************************************************
629 : !> \brief Cleans the potential parameter type
630 : !> \param potparm ...
631 : !> \author unknown
632 : ! **************************************************************************************************
633 569751 : SUBROUTINE pair_potential_single_clean(potparm)
634 : TYPE(pair_potential_single_type), POINTER :: potparm
635 :
636 : INTEGER :: i
637 :
638 1139510 : potparm%type = nn_type
639 569751 : potparm%shell_type = nosh_nosh
640 569751 : potparm%undef = .TRUE.
641 569751 : potparm%no_pp = .FALSE.
642 569751 : potparm%no_mb = .FALSE.
643 569751 : potparm%at1 = 'NULL'
644 569751 : potparm%at2 = 'NULL'
645 569751 : potparm%rcutsq = 0.0_dp
646 569751 : IF (ASSOCIATED(potparm%pair_spline_data)) THEN
647 0 : CALL spline_data_p_release(potparm%pair_spline_data)
648 : END IF
649 569751 : IF (ASSOCIATED(potparm%spl_f)) THEN
650 0 : CALL spline_factor_release(potparm%spl_f)
651 : END IF
652 :
653 1139510 : DO i = 1, SIZE(potparm%type)
654 569759 : potparm%set(i)%rmin = not_initialized
655 569759 : potparm%set(i)%rmax = not_initialized
656 569759 : CALL pair_potential_lj_clean(potparm%set(i)%lj)
657 569759 : CALL pair_potential_williams_clean(potparm%set(i)%willis)
658 569759 : CALL pair_potential_goodwin_clean(potparm%set(i)%goodwin)
659 569759 : CALL pair_potential_eam_clean(potparm%set(i)%eam)
660 569759 : CALL pair_potential_nequip_clean(potparm%set(i)%nequip)
661 569759 : CALL pair_potential_ace_clean(potparm%set(i)%ace)
662 569759 : CALL pair_potential_deepmd_clean(potparm%set(i)%deepmd)
663 569759 : CALL pair_potential_buck4r_clean(potparm%set(i)%buck4r)
664 569759 : CALL pair_potential_buckmo_clean(potparm%set(i)%buckmo)
665 569759 : CALL pair_potential_bmhft_clean(potparm%set(i)%ft)
666 569759 : CALL pair_potential_bmhftd_clean(potparm%set(i)%ftd)
667 569759 : CALL pair_potential_ipbv_clean(potparm%set(i)%ipbv)
668 569759 : CALL pair_potential_gp_clean(potparm%set(i)%gp)
669 569759 : CALL pair_potential_tersoff_clean(potparm%set(i)%tersoff)
670 569759 : CALL pair_potential_siepmann_clean(potparm%set(i)%siepmann)
671 569759 : CALL pair_potential_gal_clean(potparm%set(i)%gal)
672 569759 : CALL pair_potential_gal21_clean(potparm%set(i)%gal21)
673 1139510 : CALL pair_potential_tab_clean(potparm%set(i)%tab)
674 : END DO
675 569751 : END SUBROUTINE pair_potential_single_clean
676 :
677 : ! **************************************************************************************************
678 : !> \brief Copy two potential parameter type
679 : !> \param potparm_source ...
680 : !> \param potparm_dest ...
681 : !> \author Teodoro Laino [teo] 11.2005
682 : ! **************************************************************************************************
683 12410 : SUBROUTINE pair_potential_single_copy(potparm_source, potparm_dest)
684 : TYPE(pair_potential_single_type), POINTER :: potparm_source, potparm_dest
685 :
686 : INTEGER :: i
687 :
688 12410 : CPASSERT(ASSOCIATED(potparm_source))
689 12410 : IF (.NOT. ASSOCIATED(potparm_dest)) THEN
690 8 : CALL pair_potential_single_create(potparm_dest, SIZE(potparm_source%type))
691 : ELSE
692 12402 : CALL pair_potential_single_clean(potparm_dest)
693 : END IF
694 49640 : potparm_dest%type = potparm_source%type
695 12410 : potparm_dest%shell_type = potparm_source%shell_type
696 12410 : potparm_dest%undef = potparm_source%undef
697 12410 : potparm_dest%no_mb = potparm_source%no_mb
698 12410 : potparm_dest%no_pp = potparm_source%no_pp
699 12410 : potparm_dest%at1 = potparm_source%at1
700 12410 : potparm_dest%at2 = potparm_source%at2
701 12410 : potparm_dest%rcutsq = potparm_source%rcutsq
702 12410 : IF (ASSOCIATED(potparm_source%pair_spline_data)) THEN
703 0 : CALL spline_data_p_copy(potparm_source%pair_spline_data, potparm_dest%pair_spline_data)
704 : END IF
705 :
706 12410 : IF (ASSOCIATED(potparm_source%spl_f)) THEN
707 0 : CALL spline_factor_copy(potparm_source%spl_f, potparm_dest%spl_f)
708 : END IF
709 :
710 24820 : DO i = 1, SIZE(potparm_source%type)
711 12410 : potparm_dest%set(i)%rmin = potparm_source%set(i)%rmin
712 12410 : potparm_dest%set(i)%rmax = potparm_source%set(i)%rmax
713 12410 : CALL pair_potential_lj_copy(potparm_source%set(i)%lj, potparm_dest%set(i)%lj)
714 12410 : CALL pair_potential_williams_copy(potparm_source%set(i)%willis, potparm_dest%set(i)%willis)
715 12410 : CALL pair_potential_goodwin_copy(potparm_source%set(i)%goodwin, potparm_dest%set(i)%goodwin)
716 12410 : CALL pair_potential_eam_copy(potparm_source%set(i)%eam, potparm_dest%set(i)%eam)
717 12410 : CALL pair_potential_nequip_copy(potparm_source%set(i)%nequip, potparm_dest%set(i)%nequip)
718 12410 : CALL pair_potential_ace_copy(potparm_source%set(i)%ace, potparm_dest%set(i)%ace)
719 12410 : CALL pair_potential_deepmd_copy(potparm_source%set(i)%deepmd, potparm_dest%set(i)%deepmd)
720 12410 : CALL pair_potential_bmhft_copy(potparm_source%set(i)%ft, potparm_dest%set(i)%ft)
721 12410 : CALL pair_potential_bmhftd_copy(potparm_source%set(i)%ftd, potparm_dest%set(i)%ftd)
722 12410 : CALL pair_potential_ipbv_copy(potparm_source%set(i)%ipbv, potparm_dest%set(i)%ipbv)
723 12410 : CALL pair_potential_buck4r_copy(potparm_source%set(i)%buck4r, potparm_dest%set(i)%buck4r)
724 12410 : CALL pair_potential_buckmo_copy(potparm_source%set(i)%buckmo, potparm_dest%set(i)%buckmo)
725 12410 : CALL pair_potential_gp_copy(potparm_source%set(i)%gp, potparm_dest%set(i)%gp)
726 12410 : CALL pair_potential_tersoff_copy(potparm_source%set(i)%tersoff, potparm_dest%set(i)%tersoff)
727 12410 : CALL pair_potential_siepmann_copy(potparm_source%set(i)%siepmann, potparm_dest%set(i)%siepmann)
728 12410 : CALL pair_potential_gal_copy(potparm_source%set(i)%gal, potparm_dest%set(i)%gal)
729 12410 : CALL pair_potential_gal21_copy(potparm_source%set(i)%gal21, potparm_dest%set(i)%gal21)
730 24820 : CALL pair_potential_tab_copy(potparm_source%set(i)%tab, potparm_dest%set(i)%tab)
731 : END DO
732 12410 : END SUBROUTINE pair_potential_single_copy
733 :
734 : ! **************************************************************************************************
735 : !> \brief Add potential parameter type to an existing potential parameter type
736 : !> Used in case of multiple_potential definition
737 : !> \param potparm_source ...
738 : !> \param potparm_dest ...
739 : !> \author Teodoro Laino [teo] 11.2005
740 : ! **************************************************************************************************
741 38 : SUBROUTINE pair_potential_single_add(potparm_source, potparm_dest)
742 : TYPE(pair_potential_single_type), POINTER :: potparm_source, potparm_dest
743 :
744 : INTEGER :: i, j, size_dest, size_source
745 : LOGICAL :: allocate_new, check
746 : TYPE(pair_potential_single_type), POINTER :: potparm_tmp
747 :
748 38 : CPASSERT(ASSOCIATED(potparm_source))
749 : ! At this level we expect all splines types
750 : ! be not allocated.. No sense add splines at this level.. in case fail!
751 : check = (.NOT. ASSOCIATED(potparm_source%pair_spline_data)) .AND. &
752 38 : (.NOT. ASSOCIATED(potparm_source%spl_f))
753 0 : CPASSERT(check)
754 : check = (.NOT. ASSOCIATED(potparm_dest%pair_spline_data)) .AND. &
755 38 : (.NOT. ASSOCIATED(potparm_dest%spl_f))
756 0 : CPASSERT(check)
757 : ! Increase the size of the destination potparm (in case) and copy the new data
758 38 : size_source = SIZE(potparm_source%type)
759 38 : allocate_new = .NOT. ASSOCIATED(potparm_dest)
760 38 : IF (.NOT. allocate_new) THEN
761 38 : size_dest = SIZE(potparm_dest%type)
762 38 : IF (size_dest == 1) THEN
763 : check = (ASSOCIATED(potparm_dest%set(1)%lj)) .OR. &
764 : (ASSOCIATED(potparm_dest%set(1)%willis)) .OR. &
765 : (ASSOCIATED(potparm_dest%set(1)%goodwin)) .OR. &
766 : (ASSOCIATED(potparm_dest%set(1)%eam)) .OR. &
767 : (ASSOCIATED(potparm_dest%set(1)%nequip)) .OR. &
768 : (ASSOCIATED(potparm_dest%set(1)%ace)) .OR. &
769 : (ASSOCIATED(potparm_dest%set(1)%deepmd)) .OR. &
770 : (ASSOCIATED(potparm_dest%set(1)%ft)) .OR. &
771 : (ASSOCIATED(potparm_dest%set(1)%ftd)) .OR. &
772 : (ASSOCIATED(potparm_dest%set(1)%ipbv)) .OR. &
773 : (ASSOCIATED(potparm_dest%set(1)%buck4r)) .OR. &
774 : (ASSOCIATED(potparm_dest%set(1)%buckmo)) .OR. &
775 : (ASSOCIATED(potparm_dest%set(1)%gp)) .OR. &
776 : (ASSOCIATED(potparm_dest%set(1)%tersoff)) .OR. &
777 : (ASSOCIATED(potparm_dest%set(1)%siepmann)) .OR. &
778 : (ASSOCIATED(potparm_dest%set(1)%gal)) .OR. &
779 : (ASSOCIATED(potparm_dest%set(1)%gal)) .OR. &
780 38 : (ASSOCIATED(potparm_dest%set(1)%tab))
781 : IF (.NOT. check) THEN
782 30 : allocate_new = .TRUE.
783 30 : CALL pair_potential_single_release(potparm_dest)
784 : END IF
785 : END IF
786 : END IF
787 8 : IF (allocate_new) THEN
788 30 : size_dest = 0
789 30 : CALL pair_potential_single_create(potparm_dest, size_source)
790 30 : potparm_dest%shell_type = potparm_source%shell_type
791 30 : potparm_dest%undef = potparm_source%undef
792 30 : potparm_dest%no_mb = potparm_source%no_mb
793 30 : potparm_dest%no_pp = potparm_source%no_pp
794 30 : potparm_dest%at1 = potparm_source%at1
795 30 : potparm_dest%at2 = potparm_source%at2
796 30 : potparm_dest%rcutsq = potparm_source%rcutsq
797 : ELSE
798 8 : size_dest = SIZE(potparm_dest%type)
799 8 : NULLIFY (potparm_tmp)
800 8 : CALL pair_potential_single_copy(potparm_dest, potparm_tmp)
801 8 : CALL pair_potential_single_release(potparm_dest)
802 8 : CALL pair_potential_single_create(potparm_dest, size_dest + size_source)
803 : ! Copy back original informations..
804 8 : potparm_dest%shell_type = potparm_tmp%shell_type
805 8 : potparm_dest%undef = potparm_tmp%undef
806 8 : potparm_dest%no_mb = potparm_tmp%no_mb
807 8 : potparm_dest%no_pp = potparm_tmp%no_pp
808 8 : potparm_dest%at1 = potparm_tmp%at1
809 8 : potparm_dest%at2 = potparm_tmp%at2
810 8 : potparm_dest%rcutsq = potparm_tmp%rcutsq
811 16 : DO i = 1, size_dest
812 8 : potparm_dest%type(i) = potparm_tmp%type(i)
813 8 : potparm_dest%set(i)%rmin = potparm_tmp%set(i)%rmin
814 8 : potparm_dest%set(i)%rmax = potparm_tmp%set(i)%rmax
815 8 : CALL pair_potential_lj_copy(potparm_tmp%set(i)%lj, potparm_dest%set(i)%lj)
816 8 : CALL pair_potential_williams_copy(potparm_tmp%set(i)%willis, potparm_dest%set(i)%willis)
817 8 : CALL pair_potential_goodwin_copy(potparm_tmp%set(i)%goodwin, potparm_dest%set(i)%goodwin)
818 8 : CALL pair_potential_eam_copy(potparm_tmp%set(i)%eam, potparm_dest%set(i)%eam)
819 8 : CALL pair_potential_nequip_copy(potparm_tmp%set(i)%nequip, potparm_dest%set(i)%nequip)
820 8 : CALL pair_potential_ace_copy(potparm_tmp%set(i)%ace, potparm_dest%set(i)%ace)
821 8 : CALL pair_potential_deepmd_copy(potparm_tmp%set(i)%deepmd, potparm_dest%set(i)%deepmd)
822 8 : CALL pair_potential_bmhft_copy(potparm_tmp%set(i)%ft, potparm_dest%set(i)%ft)
823 8 : CALL pair_potential_bmhftd_copy(potparm_tmp%set(i)%ftd, potparm_dest%set(i)%ftd)
824 8 : CALL pair_potential_ipbv_copy(potparm_tmp%set(i)%ipbv, potparm_dest%set(i)%ipbv)
825 8 : CALL pair_potential_buck4r_copy(potparm_tmp%set(i)%buck4r, potparm_dest%set(i)%buck4r)
826 8 : CALL pair_potential_buckmo_copy(potparm_tmp%set(i)%buckmo, potparm_dest%set(i)%buckmo)
827 8 : CALL pair_potential_gp_copy(potparm_tmp%set(i)%gp, potparm_dest%set(i)%gp)
828 8 : CALL pair_potential_tersoff_copy(potparm_tmp%set(i)%tersoff, potparm_dest%set(i)%tersoff)
829 8 : CALL pair_potential_siepmann_copy(potparm_tmp%set(i)%siepmann, potparm_dest%set(i)%siepmann)
830 8 : CALL pair_potential_gal_copy(potparm_tmp%set(i)%gal, potparm_dest%set(i)%gal)
831 8 : CALL pair_potential_gal21_copy(potparm_tmp%set(i)%gal21, potparm_dest%set(i)%gal21)
832 16 : CALL pair_potential_tab_copy(potparm_tmp%set(i)%tab, potparm_dest%set(i)%tab)
833 : END DO
834 8 : CALL pair_potential_single_release(potparm_tmp)
835 : END IF
836 : ! Further check with main option with source and dest (already filled with few informations)
837 : check = (potparm_dest%shell_type == potparm_source%shell_type) .AND. &
838 : (potparm_dest%undef .EQV. potparm_source%undef) .AND. &
839 : (potparm_dest%no_mb .EQV. potparm_source%no_mb) .AND. &
840 : (potparm_dest%no_pp .EQV. potparm_source%no_pp) .AND. &
841 : (potparm_dest%at1 == potparm_source%at1) .AND. &
842 : (potparm_dest%at2 == potparm_source%at2) .AND. &
843 38 : (potparm_dest%rcutsq == potparm_source%rcutsq)
844 0 : CPASSERT(check)
845 : ! Now copy the new pair_potential type
846 76 : DO i = size_dest + 1, size_dest + size_source
847 38 : j = i - size_dest
848 38 : potparm_dest%type(i) = potparm_source%type(j)
849 38 : potparm_dest%set(i)%rmin = potparm_source%set(j)%rmin
850 38 : potparm_dest%set(i)%rmax = potparm_source%set(j)%rmax
851 38 : CALL pair_potential_lj_copy(potparm_source%set(j)%lj, potparm_dest%set(i)%lj)
852 38 : CALL pair_potential_williams_copy(potparm_source%set(j)%willis, potparm_dest%set(i)%willis)
853 38 : CALL pair_potential_goodwin_copy(potparm_source%set(j)%goodwin, potparm_dest%set(i)%goodwin)
854 38 : CALL pair_potential_eam_copy(potparm_source%set(j)%eam, potparm_dest%set(i)%eam)
855 38 : CALL pair_potential_nequip_copy(potparm_source%set(j)%nequip, potparm_dest%set(i)%nequip)
856 38 : CALL pair_potential_ace_copy(potparm_source%set(j)%ace, potparm_dest%set(i)%ace)
857 38 : CALL pair_potential_deepmd_copy(potparm_source%set(j)%deepmd, potparm_dest%set(i)%deepmd)
858 38 : CALL pair_potential_bmhft_copy(potparm_source%set(j)%ft, potparm_dest%set(i)%ft)
859 38 : CALL pair_potential_bmhftd_copy(potparm_source%set(j)%ftd, potparm_dest%set(i)%ftd)
860 38 : CALL pair_potential_ipbv_copy(potparm_source%set(j)%ipbv, potparm_dest%set(i)%ipbv)
861 38 : CALL pair_potential_buck4r_copy(potparm_source%set(j)%buck4r, potparm_dest%set(i)%buck4r)
862 38 : CALL pair_potential_buckmo_copy(potparm_source%set(j)%buckmo, potparm_dest%set(i)%buckmo)
863 38 : CALL pair_potential_gp_copy(potparm_source%set(j)%gp, potparm_dest%set(i)%gp)
864 38 : CALL pair_potential_tersoff_copy(potparm_source%set(j)%tersoff, potparm_dest%set(i)%tersoff)
865 38 : CALL pair_potential_siepmann_copy(potparm_source%set(j)%siepmann, potparm_dest%set(i)%siepmann)
866 38 : CALL pair_potential_gal_copy(potparm_source%set(j)%gal, potparm_dest%set(i)%gal)
867 38 : CALL pair_potential_gal21_copy(potparm_source%set(j)%gal21, potparm_dest%set(i)%gal21)
868 76 : CALL pair_potential_tab_copy(potparm_source%set(j)%tab, potparm_dest%set(i)%tab)
869 : END DO
870 38 : END SUBROUTINE pair_potential_single_add
871 :
872 : ! **************************************************************************************************
873 : !> \brief Release Data-structure that constains potential parameters of a single pair
874 : !> \param potparm ...
875 : !> \author Teodoro Laino [Teo] 11.2005
876 : ! **************************************************************************************************
877 525588 : SUBROUTINE pair_potential_single_release(potparm)
878 : TYPE(pair_potential_single_type), POINTER :: potparm
879 :
880 : INTEGER :: i
881 :
882 525588 : CPASSERT(ASSOCIATED(potparm))
883 525588 : CALL spline_data_p_release(potparm%pair_spline_data)
884 525588 : CALL spline_factor_release(potparm%spl_f)
885 1051184 : DO i = 1, SIZE(potparm%type)
886 525596 : CALL pair_potential_ipbv_release(potparm%set(i)%ipbv)
887 525596 : CALL pair_potential_lj_release(potparm%set(i)%lj)
888 525596 : CALL pair_potential_bmhft_release(potparm%set(i)%ft)
889 525596 : CALL pair_potential_bmhftd_release(potparm%set(i)%ftd)
890 525596 : CALL pair_potential_williams_release(potparm%set(i)%willis)
891 525596 : CALL pair_potential_goodwin_release(potparm%set(i)%goodwin)
892 525596 : CALL pair_potential_eam_release(potparm%set(i)%eam)
893 525596 : CALL pair_potential_nequip_release(potparm%set(i)%nequip)
894 525596 : CALL pair_potential_ace_release(potparm%set(i)%ace)
895 525596 : CALL pair_potential_deepmd_release(potparm%set(i)%deepmd)
896 525596 : CALL pair_potential_buck4r_release(potparm%set(i)%buck4r)
897 525596 : CALL pair_potential_buckmo_release(potparm%set(i)%buckmo)
898 525596 : CALL pair_potential_gp_release(potparm%set(i)%gp)
899 525596 : CALL pair_potential_tersoff_release(potparm%set(i)%tersoff)
900 525596 : CALL pair_potential_siepmann_release(potparm%set(i)%siepmann)
901 525596 : CALL pair_potential_gal_release(potparm%set(i)%gal)
902 525596 : CALL pair_potential_gal21_release(potparm%set(i)%gal21)
903 1051184 : CALL pair_potential_tab_release(potparm%set(i)%tab)
904 : END DO
905 525588 : DEALLOCATE (potparm%type)
906 525588 : DEALLOCATE (potparm%set)
907 525588 : DEALLOCATE (potparm)
908 525588 : END SUBROUTINE pair_potential_single_release
909 :
910 : ! **************************************************************************************************
911 : !> \brief Data-structure that constains potential parameters
912 : !> \param potparm ...
913 : !> \param nkinds ...
914 : !> \author unknown
915 : ! **************************************************************************************************
916 5276 : SUBROUTINE pair_potential_pp_create(potparm, nkinds)
917 : TYPE(pair_potential_pp_type), POINTER :: potparm
918 : INTEGER, INTENT(IN) :: nkinds
919 :
920 : INTEGER :: i, j
921 :
922 5276 : CPASSERT(.NOT. ASSOCIATED(potparm))
923 5276 : ALLOCATE (potparm)
924 1052536 : ALLOCATE (potparm%pot(nkinds, nkinds))
925 27790 : DO i = 1, nkinds
926 1036708 : DO j = 1, nkinds
927 1031432 : NULLIFY (potparm%pot(i, j)%pot)
928 : END DO
929 : END DO
930 : ! Use no-redundancy in the potential definition
931 27790 : DO i = 1, nkinds
932 543506 : DO j = i, nkinds
933 515716 : CALL pair_potential_single_create(potparm%pot(i, j)%pot)
934 538230 : potparm%pot(j, i)%pot => potparm%pot(i, j)%pot
935 : END DO
936 : END DO
937 5276 : END SUBROUTINE pair_potential_pp_create
938 :
939 : ! **************************************************************************************************
940 : !> \brief Release Data-structure that constains potential parameters
941 : !> \param potparm ...
942 : !> \par History
943 : !> Teodoro Laino [Teo] 11.2005 : Reorganizing the structures to optimize
944 : !> memory management
945 : !> \author unknown
946 : ! **************************************************************************************************
947 5372 : SUBROUTINE pair_potential_pp_release(potparm)
948 : TYPE(pair_potential_pp_type), POINTER :: potparm
949 :
950 : INTEGER :: i, j
951 :
952 5372 : IF (ASSOCIATED(potparm)) THEN
953 5276 : IF (ASSOCIATED(potparm%pot)) THEN
954 27790 : DO i = 1, SIZE(potparm%pot, 1)
955 543506 : DO j = i, SIZE(potparm%pot, 2)
956 515716 : CALL pair_potential_single_release(potparm%pot(i, j)%pot)
957 538230 : NULLIFY (potparm%pot(j, i)%pot)
958 : END DO
959 : END DO
960 5276 : DEALLOCATE (potparm%pot)
961 : END IF
962 5276 : DEALLOCATE (potparm)
963 : END IF
964 5372 : NULLIFY (potparm)
965 5372 : END SUBROUTINE pair_potential_pp_release
966 :
967 : ! **************************************************************************************************
968 : !> \brief Data-structure that constains potential parameters
969 : !> \param potparm ...
970 : !> \param ndim ...
971 : !> \param ub ...
972 : !> \param lb ...
973 : !> \author unknown
974 : ! **************************************************************************************************
975 2623 : SUBROUTINE pair_potential_p_create(potparm, ndim, ub, lb)
976 : TYPE(pair_potential_p_type), POINTER :: potparm
977 : INTEGER, INTENT(IN), OPTIONAL :: ndim, ub, lb
978 :
979 : INTEGER :: i, loc_lb, loc_ub
980 :
981 2623 : CPASSERT(.NOT. ASSOCIATED(potparm))
982 2623 : ALLOCATE (potparm)
983 :
984 2623 : IF (PRESENT(ndim) .AND. (PRESENT(ub) .OR. PRESENT(lb))) THEN
985 : CALL cp_abort(__LOCATION__, &
986 : "pair_potential_p_create expects either 1 input parameter <ndim> "// &
987 : "or 2 input parameters <ub> and <lb> at each call; found <ndim> "// &
988 0 : "together with <ub> or <lb>")
989 : END IF
990 :
991 : IF (PRESENT(ndim)) THEN
992 0 : loc_lb = 1
993 0 : loc_ub = ndim
994 0 : ALLOCATE (potparm%pot(loc_lb:loc_ub))
995 2623 : ELSE IF (PRESENT(lb) .AND. PRESENT(ub)) THEN
996 2623 : loc_lb = lb
997 2623 : loc_ub = ub
998 17695 : ALLOCATE (potparm%pot(loc_lb:loc_ub))
999 : ELSE
1000 : CALL cp_abort(__LOCATION__, &
1001 : "pair_potential_p_create expects either 1 input parameter <ndim> "// &
1002 0 : "or 2 input parameters <ub> and <lb> at each call; found none")
1003 : END IF
1004 12449 : DO i = loc_lb, loc_ub
1005 9826 : NULLIFY (potparm%pot(i)%pot)
1006 12449 : CALL pair_potential_single_create(potparm%pot(i)%pot)
1007 : END DO
1008 2623 : END SUBROUTINE pair_potential_p_create
1009 :
1010 : ! **************************************************************************************************
1011 : !> \brief Release Data-structure that constains potential parameters
1012 : !> \param potparm ...
1013 : !> \par History
1014 : !> Teodoro Laino [Teo] 11.2005 : Reorganizing the structures to optimize
1015 : !> memory management
1016 : !> \author unknown
1017 : ! **************************************************************************************************
1018 2623 : SUBROUTINE pair_potential_p_release(potparm)
1019 : TYPE(pair_potential_p_type), POINTER :: potparm
1020 :
1021 : INTEGER :: i
1022 :
1023 2623 : IF (ASSOCIATED(potparm)) THEN
1024 2623 : IF (ASSOCIATED(potparm%pot)) THEN
1025 12449 : DO i = 1, SIZE(potparm%pot)
1026 12449 : CALL pair_potential_single_release(potparm%pot(i)%pot)
1027 : END DO
1028 2623 : DEALLOCATE (potparm%pot)
1029 : END IF
1030 2623 : DEALLOCATE (potparm)
1031 : END IF
1032 2623 : NULLIFY (potparm)
1033 2623 : END SUBROUTINE pair_potential_p_release
1034 :
1035 : ! **************************************************************************************************
1036 : !> \brief Copy structures between two pair_potential_p_type
1037 : !> \param source ...
1038 : !> \param dest ...
1039 : !> \param istart ...
1040 : !> \param iend ...
1041 : !> \author Teodoro Laino [Teo] 11.2005
1042 : ! **************************************************************************************************
1043 594 : SUBROUTINE pair_potential_p_copy(source, dest, istart, iend)
1044 : TYPE(pair_potential_p_type), POINTER :: source, dest
1045 : INTEGER, INTENT(IN), OPTIONAL :: istart, iend
1046 :
1047 : INTEGER :: i, l_end, l_start
1048 :
1049 594 : CPASSERT(ASSOCIATED(source))
1050 594 : CPASSERT(ASSOCIATED(dest))
1051 594 : l_start = LBOUND(source%pot, 1)
1052 594 : l_end = UBOUND(source%pot, 1)
1053 594 : IF (PRESENT(istart)) l_start = istart
1054 594 : IF (PRESENT(iend)) l_end = iend
1055 1900 : DO i = l_start, l_end
1056 1306 : IF (.NOT. ASSOCIATED(source%pot(i)%pot)) THEN
1057 0 : CALL pair_potential_single_create(source%pot(i)%pot)
1058 : END IF
1059 1900 : CALL pair_potential_single_copy(source%pot(i)%pot, dest%pot(i)%pot)
1060 : END DO
1061 594 : END SUBROUTINE pair_potential_p_copy
1062 :
1063 : ! **************************************************************************************************
1064 : !> \brief Cleans the potential parameter type
1065 : !> \param p ...
1066 : !> \param lb1_new ...
1067 : !> \param ub1_new ...
1068 : !> \param lj ...
1069 : !> \param lj_charmm ...
1070 : !> \param williams ...
1071 : !> \param goodwin ...
1072 : !> \param eam ...
1073 : !> \param nequip ...
1074 : !> \param bmhft ...
1075 : !> \param bmhftd ...
1076 : !> \param ipbv ...
1077 : !> \param buck4r ...
1078 : !> \param buckmo ...
1079 : !> \param gp ...
1080 : !> \param tersoff ...
1081 : !> \param siepmann ...
1082 : !> \param gal ...
1083 : !> \param gal21 ...
1084 : !> \param tab ...
1085 : !> \param deepmd ...
1086 : !> \param ace ...
1087 : !> \author Teodoro Laino [Teo] 11.2005
1088 : ! **************************************************************************************************
1089 2326 : SUBROUTINE pair_potential_reallocate(p, lb1_new, ub1_new, lj, lj_charmm, williams, goodwin, eam, &
1090 : nequip, bmhft, bmhftd, ipbv, buck4r, buckmo, &
1091 : gp, tersoff, siepmann, gal, gal21, tab, deepmd, ace)
1092 : TYPE(pair_potential_p_type), POINTER :: p
1093 : INTEGER, INTENT(IN) :: lb1_new, ub1_new
1094 : LOGICAL, INTENT(IN), OPTIONAL :: lj, lj_charmm, williams, goodwin, eam, nequip, bmhft, &
1095 : bmhftd, ipbv, buck4r, buckmo, gp, tersoff, siepmann, gal, gal21, tab, deepmd, ace
1096 :
1097 : INTEGER :: i, ipot, lb1_old, std_dim, ub1_old
1098 : LOGICAL :: check, lace, lbmhft, lbmhftd, lbuck4r, lbuckmo, ldeepmd, leam, lgal, lgal21, &
1099 : lgoodwin, lgp, lipbv, llj, llj_charmm, lnequip, lsiepmann, ltab, ltersoff, lwilliams
1100 : TYPE(pair_potential_p_type), POINTER :: work
1101 :
1102 2326 : NULLIFY (work)
1103 2326 : ipot = 0
1104 2326 : llj = .FALSE.; IF (PRESENT(lj)) llj = lj
1105 2326 : llj_charmm = .FALSE.; IF (PRESENT(lj_charmm)) llj_charmm = lj_charmm
1106 2326 : lwilliams = .FALSE.; IF (PRESENT(williams)) lwilliams = williams
1107 2326 : lgoodwin = .FALSE.; IF (PRESENT(goodwin)) lgoodwin = goodwin
1108 2326 : leam = .FALSE.; IF (PRESENT(eam)) leam = eam
1109 2326 : lnequip = .FALSE.; IF (PRESENT(nequip)) lnequip = nequip
1110 2326 : lace = .FALSE.; IF (PRESENT(ace)) lace = ace
1111 2326 : ldeepmd = .FALSE.; IF (PRESENT(deepmd)) ldeepmd = deepmd
1112 2326 : lbmhft = .FALSE.; IF (PRESENT(bmhft)) lbmhft = bmhft
1113 2326 : lbmhftd = .FALSE.; IF (PRESENT(bmhftd)) lbmhftd = bmhftd
1114 2326 : lipbv = .FALSE.; IF (PRESENT(ipbv)) lipbv = ipbv
1115 2326 : lbuck4r = .FALSE.; IF (PRESENT(buck4r)) lbuck4r = buck4r
1116 2326 : lbuckmo = .FALSE.; IF (PRESENT(buckmo)) lbuckmo = buckmo
1117 2326 : lgp = .FALSE.; IF (PRESENT(gp)) lgp = gp
1118 2326 : ltersoff = .FALSE.; IF (PRESENT(tersoff)) ltersoff = tersoff
1119 2326 : lsiepmann = .FALSE.; IF (PRESENT(siepmann)) lsiepmann = siepmann
1120 2326 : lgal = .FALSE.; IF (PRESENT(gal)) lgal = gal
1121 2326 : lgal21 = .FALSE.; IF (PRESENT(gal21)) lgal21 = gal21
1122 2326 : ltab = .FALSE.; IF (PRESENT(tab)) ltab = tab
1123 :
1124 2326 : IF (llj) THEN
1125 0 : ipot = lj_type
1126 : check = .NOT. (llj_charmm .OR. lwilliams .OR. lgoodwin .OR. leam .OR. lnequip &
1127 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1128 0 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1129 0 : CPASSERT(check)
1130 : END IF
1131 2326 : IF (llj_charmm) THEN
1132 1008 : ipot = lj_charmm_type
1133 : check = .NOT. (llj .OR. lwilliams .OR. lgoodwin .OR. leam .OR. lnequip &
1134 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1135 1008 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1136 0 : CPASSERT(check)
1137 : END IF
1138 2326 : IF (lwilliams) THEN
1139 361 : ipot = wl_type
1140 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. leam .OR. lnequip &
1141 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1142 361 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1143 0 : CPASSERT(check)
1144 : END IF
1145 2326 : IF (lgoodwin) THEN
1146 0 : ipot = gw_type
1147 : check = .NOT. (llj .OR. llj_charmm .OR. lwilliams .OR. leam .OR. lnequip &
1148 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1149 0 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1150 0 : CPASSERT(check)
1151 : END IF
1152 2326 : IF (leam) THEN
1153 12 : ipot = ea_type
1154 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. lnequip &
1155 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1156 12 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1157 0 : CPASSERT(check)
1158 : END IF
1159 2326 : IF (lnequip) THEN
1160 6 : ipot = nequip_type
1161 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam &
1162 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1163 6 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1164 0 : CPASSERT(check)
1165 : END IF
1166 2326 : IF (lace) THEN
1167 6 : ipot = ace_type
1168 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1169 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp &
1170 6 : .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd)
1171 0 : CPASSERT(check)
1172 : END IF
1173 2326 : IF (ldeepmd) THEN
1174 2 : ipot = deepmd_type
1175 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1176 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp &
1177 2 : .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. lace)
1178 0 : CPASSERT(check)
1179 : END IF
1180 2326 : IF (lbmhft) THEN
1181 4 : ipot = ft_type
1182 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1183 : .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1184 4 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1185 0 : CPASSERT(check)
1186 : END IF
1187 2326 : IF (lbmhftd) THEN
1188 18 : ipot = ftd_type
1189 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1190 : .OR. lbmhft .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1191 18 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1192 0 : CPASSERT(check)
1193 : END IF
1194 2326 : IF (lipbv) THEN
1195 16 : ipot = ip_type
1196 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1197 : .OR. lbmhft .OR. lbmhftd .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1198 16 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1199 0 : CPASSERT(check)
1200 : END IF
1201 2326 : IF (lbuck4r) THEN
1202 252 : ipot = b4_type
1203 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1204 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuckmo .OR. lgp .OR. ltersoff &
1205 252 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1206 0 : CPASSERT(check)
1207 : END IF
1208 2326 : IF (lbuckmo) THEN
1209 6 : ipot = bm_type
1210 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1211 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. ltersoff &
1212 6 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1213 0 : CPASSERT(check)
1214 : END IF
1215 2326 : IF (ltersoff) THEN
1216 38 : ipot = tersoff_type
1217 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1218 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
1219 38 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1220 0 : CPASSERT(check)
1221 : END IF
1222 2326 : IF (lsiepmann) THEN
1223 5 : ipot = siepmann_type
1224 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1225 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
1226 5 : .OR. ltersoff .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1227 0 : CPASSERT(check)
1228 : END IF
1229 2326 : IF (lgal) THEN
1230 1 : ipot = gal_type
1231 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1232 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
1233 1 : .OR. ltersoff .OR. lsiepmann .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1234 0 : CPASSERT(check)
1235 : END IF
1236 2326 : IF (lgal21) THEN
1237 1 : ipot = gal21_type
1238 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1239 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
1240 1 : .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. ltab .OR. ldeepmd .OR. lace)
1241 0 : CPASSERT(check)
1242 : END IF
1243 2326 : IF (lgp) THEN
1244 582 : ipot = gp_type
1245 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1246 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgal21 .OR. lbuckmo &
1247 582 : .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. ltab .OR. ldeepmd .OR. lace)
1248 0 : CPASSERT(check)
1249 : END IF
1250 2326 : IF (ltab) THEN
1251 8 : ipot = tab_type
1252 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1253 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lgal21 &
1254 8 : .OR. lbuckmo .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. lace)
1255 0 : CPASSERT(check)
1256 : END IF
1257 :
1258 2326 : lb1_old = 0
1259 2326 : ub1_old = 0
1260 2326 : IF (ASSOCIATED(p)) THEN
1261 297 : lb1_old = LBOUND(p%pot, 1)
1262 297 : ub1_old = UBOUND(p%pot, 1)
1263 297 : CALL pair_potential_p_create(work, lb=lb1_old, ub=ub1_old)
1264 297 : CALL pair_potential_p_copy(p, work)
1265 297 : CALL pair_potential_p_release(p)
1266 : END IF
1267 :
1268 2326 : CALL pair_potential_p_create(p, lb=lb1_new, ub=ub1_new)
1269 2326 : IF (ASSOCIATED(work)) THEN
1270 297 : CALL pair_potential_p_copy(work, p, istart=lb1_old, iend=ub1_old)
1271 : END IF
1272 2326 : std_dim = 1
1273 10846 : DO i = ub1_old + 1, ub1_new
1274 8520 : check = (SIZE(p%pot(i)%pot%type) == std_dim) .AND. (SIZE(p%pot(i)%pot%type) == std_dim)
1275 8520 : CPASSERT(check)
1276 17040 : p%pot(i)%pot%type = nn_type
1277 8520 : p%pot(i)%pot%shell_type = nosh_nosh
1278 8520 : p%pot(i)%pot%undef = .TRUE.
1279 8520 : p%pot(i)%pot%no_mb = .FALSE.
1280 8520 : p%pot(i)%pot%no_pp = .FALSE.
1281 8520 : p%pot(i)%pot%at1 = 'NULL'
1282 8520 : p%pot(i)%pot%at2 = 'NULL'
1283 8520 : p%pot(i)%pot%set(std_dim)%rmin = not_initialized
1284 8520 : p%pot(i)%pot%set(std_dim)%rmax = not_initialized
1285 3790 : SELECT CASE (ipot)
1286 : CASE (lj_type, lj_charmm_type)
1287 3790 : CALL pair_potential_lj_create(p%pot(i)%pot%set(std_dim)%lj)
1288 : CASE (wl_type)
1289 979 : CALL pair_potential_williams_create(p%pot(i)%pot%set(std_dim)%willis)
1290 : CASE (gw_type)
1291 0 : CALL pair_potential_goodwin_create(p%pot(i)%pot%set(std_dim)%goodwin)
1292 : CASE (ea_type)
1293 20 : CALL pair_potential_eam_create(p%pot(i)%pot%set(std_dim)%eam)
1294 : CASE (nequip_type, allegro_type, mace_type)
1295 14 : CALL pair_potential_nequip_create(p%pot(i)%pot%set(std_dim)%nequip)
1296 : CASE (ace_type)
1297 18 : CALL pair_potential_ace_create(p%pot(i)%pot%set(std_dim)%ace)
1298 : CASE (deepmd_type)
1299 6 : CALL pair_potential_deepmd_create(p%pot(i)%pot%set(std_dim)%deepmd)
1300 : CASE (ft_type)
1301 12 : CALL pair_potential_bmhft_create(p%pot(i)%pot%set(std_dim)%ft)
1302 : CASE (ftd_type)
1303 66 : CALL pair_potential_bmhftd_create(p%pot(i)%pot%set(std_dim)%ftd)
1304 : CASE (ip_type)
1305 48 : CALL pair_potential_ipbv_create(p%pot(i)%pot%set(std_dim)%ipbv)
1306 : CASE (b4_type)
1307 252 : CALL pair_potential_buck4r_create(p%pot(i)%pot%set(std_dim)%buck4r)
1308 : CASE (bm_type)
1309 14 : CALL pair_potential_buckmo_create(p%pot(i)%pot%set(std_dim)%buckmo)
1310 : CASE (gp_type)
1311 3228 : CALL pair_potential_gp_create(p%pot(i)%pot%set(std_dim)%gp)
1312 : CASE (tersoff_type)
1313 42 : CALL pair_potential_tersoff_create(p%pot(i)%pot%set(std_dim)%tersoff)
1314 : CASE (siepmann_type)
1315 5 : CALL pair_potential_siepmann_create(p%pot(i)%pot%set(std_dim)%siepmann)
1316 : CASE (gal_type)
1317 1 : CALL pair_potential_gal_create(p%pot(i)%pot%set(std_dim)%gal)
1318 : CASE (gal21_type)
1319 1 : CALL pair_potential_gal21_create(p%pot(i)%pot%set(std_dim)%gal21)
1320 : CASE (tab_type)
1321 8520 : CALL pair_potential_tab_create(p%pot(i)%pot%set(std_dim)%tab)
1322 : END SELECT
1323 8520 : NULLIFY (p%pot(i)%pot%spl_f)
1324 10846 : NULLIFY (p%pot(i)%pot%pair_spline_data)
1325 : END DO
1326 :
1327 2326 : IF (ASSOCIATED(work)) CALL pair_potential_p_release(work)
1328 2326 : END SUBROUTINE pair_potential_reallocate
1329 :
1330 : ! **************************************************************************************************
1331 : !> \brief Creates the generic potential type
1332 : !> \param gp ...
1333 : !> \author Teodoro Laino [teo] 11.2005
1334 : ! **************************************************************************************************
1335 6488 : SUBROUTINE pair_potential_gp_create(gp)
1336 : TYPE(gp_pot_type), POINTER :: gp
1337 :
1338 6488 : CPASSERT(.NOT. ASSOCIATED(gp))
1339 6488 : ALLOCATE (gp)
1340 : NULLIFY (gp%parameters)
1341 : NULLIFY (gp%values)
1342 6488 : CALL pair_potential_gp_clean(gp)
1343 6488 : END SUBROUTINE pair_potential_gp_create
1344 :
1345 : ! **************************************************************************************************
1346 : !> \brief Copy two generic potential type
1347 : !> \param gp_source ...
1348 : !> \param gp_dest ...
1349 : !> \author Teodoro Laino [teo] 11.2005
1350 : ! **************************************************************************************************
1351 12456 : SUBROUTINE pair_potential_gp_copy(gp_source, gp_dest)
1352 : TYPE(gp_pot_type), POINTER :: gp_source, gp_dest
1353 :
1354 : INTEGER :: idim
1355 :
1356 12456 : IF (.NOT. ASSOCIATED(gp_source)) RETURN
1357 3260 : IF (ASSOCIATED(gp_dest)) CALL pair_potential_gp_release(gp_dest)
1358 3260 : CALL pair_potential_gp_create(gp_dest)
1359 3260 : gp_dest%myid = gp_source%myid
1360 3260 : gp_dest%potential = gp_source%potential
1361 3260 : gp_dest%variables = gp_source%variables
1362 3260 : IF (ASSOCIATED(gp_source%parameters)) THEN
1363 3260 : idim = SIZE(gp_source%parameters)
1364 9780 : ALLOCATE (gp_dest%parameters(idim))
1365 22916 : gp_dest%parameters = gp_source%parameters
1366 : END IF
1367 3260 : IF (ASSOCIATED(gp_source%values)) THEN
1368 3260 : idim = SIZE(gp_source%values)
1369 9780 : ALLOCATE (gp_dest%values(idim))
1370 22916 : gp_dest%values = gp_source%values
1371 : END IF
1372 : END SUBROUTINE pair_potential_gp_copy
1373 :
1374 : ! **************************************************************************************************
1375 : !> \brief Cleans the generic potential type
1376 : !> \param gp ...
1377 : !> \author Teodoro Laino [teo] 11.2005
1378 : ! **************************************************************************************************
1379 576247 : SUBROUTINE pair_potential_gp_clean(gp)
1380 : TYPE(gp_pot_type), POINTER :: gp
1381 :
1382 576247 : IF (.NOT. ASSOCIATED(gp)) RETURN
1383 6488 : gp%myid = 0
1384 6488 : gp%potential = ""
1385 6488 : gp%variables = ""
1386 6488 : IF (ASSOCIATED(gp%values)) THEN
1387 0 : DEALLOCATE (gp%values)
1388 : END IF
1389 6488 : IF (ASSOCIATED(gp%parameters)) THEN
1390 0 : DEALLOCATE (gp%parameters)
1391 : END IF
1392 : END SUBROUTINE pair_potential_gp_clean
1393 :
1394 : ! **************************************************************************************************
1395 : !> \brief Destroys the generic potential type
1396 : !> \param gp ...
1397 : !> \author Teodoro Laino [teo] 11.2005
1398 : ! **************************************************************************************************
1399 525596 : SUBROUTINE pair_potential_gp_release(gp)
1400 : TYPE(gp_pot_type), POINTER :: gp
1401 :
1402 525596 : IF (ASSOCIATED(gp)) THEN
1403 6488 : IF (ASSOCIATED(gp%parameters)) THEN
1404 6488 : DEALLOCATE (gp%parameters)
1405 : END IF
1406 6488 : IF (ASSOCIATED(gp%values)) THEN
1407 6488 : DEALLOCATE (gp%values)
1408 : END IF
1409 6488 : DEALLOCATE (gp)
1410 : END IF
1411 525596 : NULLIFY (gp)
1412 525596 : END SUBROUTINE pair_potential_gp_release
1413 :
1414 : ! **************************************************************************************************
1415 : !> \brief Cleans the LJ potential type
1416 : !> \param lj ...
1417 : !> \author Teodoro Laino [teo] 11.2005
1418 : ! **************************************************************************************************
1419 505178 : SUBROUTINE pair_potential_lj_create(lj)
1420 : TYPE(lj_pot_type), POINTER :: lj
1421 :
1422 505178 : CPASSERT(.NOT. ASSOCIATED(lj))
1423 505178 : ALLOCATE (lj)
1424 505178 : CALL pair_potential_lj_clean(lj)
1425 505178 : END SUBROUTINE pair_potential_lj_create
1426 :
1427 : ! **************************************************************************************************
1428 : !> \brief Copy two LJ potential type
1429 : !> \param lj_source ...
1430 : !> \param lj_dest ...
1431 : !> \author Teodoro Laino [teo] 11.2005
1432 : ! **************************************************************************************************
1433 12456 : SUBROUTINE pair_potential_lj_copy(lj_source, lj_dest)
1434 : TYPE(lj_pot_type), POINTER :: lj_source, lj_dest
1435 :
1436 12456 : IF (.NOT. ASSOCIATED(lj_source)) RETURN
1437 5114 : IF (ASSOCIATED(lj_dest)) CALL pair_potential_lj_release(lj_dest)
1438 5114 : CALL pair_potential_lj_create(lj_dest)
1439 5114 : lj_dest%epsilon = lj_source%epsilon
1440 5114 : lj_dest%sigma6 = lj_source%sigma6
1441 5114 : lj_dest%sigma12 = lj_source%sigma12
1442 : END SUBROUTINE pair_potential_lj_copy
1443 :
1444 : ! **************************************************************************************************
1445 : !> \brief Creates the LJ potential type
1446 : !> \param lj ...
1447 : !> \author Teodoro Laino [teo] 11.2005
1448 : ! **************************************************************************************************
1449 1074937 : SUBROUTINE pair_potential_lj_clean(lj)
1450 : TYPE(lj_pot_type), POINTER :: lj
1451 :
1452 1074937 : IF (.NOT. ASSOCIATED(lj)) RETURN
1453 525272 : lj%epsilon = 0.0_dp
1454 525272 : lj%sigma6 = 0.0_dp
1455 525272 : lj%sigma12 = 0.0_dp
1456 : END SUBROUTINE pair_potential_lj_clean
1457 :
1458 : ! **************************************************************************************************
1459 : !> \brief Destroys the LJ potential type
1460 : !> \param lj ...
1461 : !> \author Teodoro Laino [teo] 11.2005
1462 : ! **************************************************************************************************
1463 525598 : SUBROUTINE pair_potential_lj_release(lj)
1464 : TYPE(lj_pot_type), POINTER :: lj
1465 :
1466 525598 : IF (ASSOCIATED(lj)) THEN
1467 505178 : DEALLOCATE (lj)
1468 : END IF
1469 525598 : NULLIFY (lj)
1470 525598 : END SUBROUTINE pair_potential_lj_release
1471 :
1472 : ! **************************************************************************************************
1473 : !> \brief Creates the WILLIAMS potential type
1474 : !> \param willis ...
1475 : !> \author Teodoro Laino [teo] 11.2005
1476 : ! **************************************************************************************************
1477 3056 : SUBROUTINE pair_potential_williams_create(willis)
1478 : TYPE(williams_pot_type), POINTER :: willis
1479 :
1480 3056 : CPASSERT(.NOT. ASSOCIATED(willis))
1481 3056 : ALLOCATE (willis)
1482 3056 : CALL pair_potential_williams_clean(willis)
1483 3056 : END SUBROUTINE pair_potential_williams_create
1484 :
1485 : ! **************************************************************************************************
1486 : !> \brief Copy two WILLIAMS potential type
1487 : !> \param willis_source ...
1488 : !> \param willis_dest ...
1489 : !> \author Teodoro Laino [teo] 11.2005
1490 : ! **************************************************************************************************
1491 12456 : SUBROUTINE pair_potential_williams_copy(willis_source, willis_dest)
1492 : TYPE(williams_pot_type), POINTER :: willis_source, willis_dest
1493 :
1494 12456 : IF (.NOT. ASSOCIATED(willis_source)) RETURN
1495 2077 : IF (ASSOCIATED(willis_dest)) CALL pair_potential_williams_release(willis_dest)
1496 2077 : CALL pair_potential_williams_create(willis_dest)
1497 2077 : willis_dest%a = willis_source%a
1498 2077 : willis_dest%b = willis_source%b
1499 2077 : willis_dest%c = willis_source%c
1500 : END SUBROUTINE pair_potential_williams_copy
1501 :
1502 : ! **************************************************************************************************
1503 : !> \brief Creates the WILLIAMS potential type
1504 : !> \param willis ...
1505 : !> \author Teodoro Laino [teo] 11.2005
1506 : ! **************************************************************************************************
1507 572815 : SUBROUTINE pair_potential_williams_clean(willis)
1508 : TYPE(williams_pot_type), POINTER :: willis
1509 :
1510 572815 : IF (.NOT. ASSOCIATED(willis)) RETURN
1511 3106 : willis%a = 0.0_dp
1512 3106 : willis%b = 0.0_dp
1513 3106 : willis%c = 0.0_dp
1514 : END SUBROUTINE pair_potential_williams_clean
1515 :
1516 : ! **************************************************************************************************
1517 : !> \brief Destroys the WILLIAMS potential type
1518 : !> \param willis ...
1519 : !> \author Teodoro Laino [teo] 11.2005
1520 : ! **************************************************************************************************
1521 525598 : SUBROUTINE pair_potential_williams_release(willis)
1522 : TYPE(williams_pot_type), POINTER :: willis
1523 :
1524 525598 : IF (ASSOCIATED(willis)) THEN
1525 3056 : DEALLOCATE (willis)
1526 : END IF
1527 525598 : NULLIFY (willis)
1528 525598 : END SUBROUTINE pair_potential_williams_release
1529 :
1530 : ! **************************************************************************************************
1531 : !> \brief Creates the GOODWIN potential type
1532 : !> \param goodwin ...
1533 : !> \author Teodoro Laino [teo] 11.2005
1534 : ! **************************************************************************************************
1535 0 : SUBROUTINE pair_potential_goodwin_create(goodwin)
1536 : TYPE(goodwin_pot_type), POINTER :: goodwin
1537 :
1538 0 : CPASSERT(.NOT. ASSOCIATED(goodwin))
1539 0 : ALLOCATE (goodwin)
1540 0 : CALL pair_potential_goodwin_clean(goodwin)
1541 0 : END SUBROUTINE pair_potential_goodwin_create
1542 :
1543 : ! **************************************************************************************************
1544 : !> \brief Copy two GOODWIN potential type
1545 : !> \param goodwin_source ...
1546 : !> \param goodwin_dest ...
1547 : !> \author Teodoro Laino [teo] 11.2005
1548 : ! **************************************************************************************************
1549 12456 : SUBROUTINE pair_potential_goodwin_copy(goodwin_source, goodwin_dest)
1550 : TYPE(goodwin_pot_type), POINTER :: goodwin_source, goodwin_dest
1551 :
1552 12456 : IF (.NOT. ASSOCIATED(goodwin_source)) RETURN
1553 0 : IF (ASSOCIATED(goodwin_dest)) CALL pair_potential_goodwin_release(goodwin_dest)
1554 0 : CALL pair_potential_goodwin_create(goodwin_dest)
1555 0 : goodwin_dest%vr0 = goodwin_source%vr0
1556 0 : goodwin_dest%d = goodwin_source%d
1557 0 : goodwin_dest%dc = goodwin_source%dc
1558 0 : goodwin_dest%m = goodwin_source%m
1559 0 : goodwin_dest%mc = goodwin_source%mc
1560 : END SUBROUTINE pair_potential_goodwin_copy
1561 :
1562 : ! **************************************************************************************************
1563 : !> \brief Creates the GOODWIN potential type
1564 : !> \param goodwin ...
1565 : !> \author Teodoro Laino [teo] 11.2005
1566 : ! **************************************************************************************************
1567 569759 : SUBROUTINE pair_potential_goodwin_clean(goodwin)
1568 : TYPE(goodwin_pot_type), POINTER :: goodwin
1569 :
1570 569759 : IF (.NOT. ASSOCIATED(goodwin)) RETURN
1571 0 : goodwin%vr0 = 0.0_dp
1572 0 : goodwin%d = 0.0_dp
1573 0 : goodwin%dc = 0.0_dp
1574 0 : goodwin%m = 0.0_dp
1575 0 : goodwin%mc = 0.0_dp
1576 : END SUBROUTINE pair_potential_goodwin_clean
1577 :
1578 : ! **************************************************************************************************
1579 : !> \brief Destroys the GOODWIN potential type
1580 : !> \param goodwin ...
1581 : !> \author Teodoro Laino [teo] 11.2005
1582 : ! **************************************************************************************************
1583 525596 : SUBROUTINE pair_potential_goodwin_release(goodwin)
1584 : TYPE(goodwin_pot_type), POINTER :: goodwin
1585 :
1586 525596 : IF (ASSOCIATED(goodwin)) THEN
1587 0 : DEALLOCATE (goodwin)
1588 : END IF
1589 525596 : NULLIFY (goodwin)
1590 525596 : END SUBROUTINE pair_potential_goodwin_release
1591 :
1592 : ! **************************************************************************************************
1593 : !> \brief Creates the EAM potential type
1594 : !> \param eam ...
1595 : !> \author Teodoro Laino [teo] 11.2005
1596 : ! **************************************************************************************************
1597 44 : SUBROUTINE pair_potential_eam_create(eam)
1598 : TYPE(eam_pot_type), POINTER :: eam
1599 :
1600 44 : CPASSERT(.NOT. ASSOCIATED(eam))
1601 44 : ALLOCATE (eam)
1602 : NULLIFY (eam%rho, eam%phi, eam%frho, eam%rhoval, eam%rval, &
1603 : eam%rhop, eam%phip, eam%frhop)
1604 44 : CALL pair_potential_eam_clean(eam)
1605 44 : END SUBROUTINE pair_potential_eam_create
1606 :
1607 : ! **************************************************************************************************
1608 : !> \brief Copy two EAM potential type
1609 : !> \param eam_source ...
1610 : !> \param eam_dest ...
1611 : !> \author Teodoro Laino [teo] 11.2005
1612 : ! **************************************************************************************************
1613 12456 : SUBROUTINE pair_potential_eam_copy(eam_source, eam_dest)
1614 : TYPE(eam_pot_type), POINTER :: eam_source, eam_dest
1615 :
1616 12456 : IF (.NOT. ASSOCIATED(eam_source)) RETURN
1617 24 : IF (ASSOCIATED(eam_dest)) CALL pair_potential_eam_release(eam_dest)
1618 24 : CALL pair_potential_eam_create(eam_dest)
1619 24 : eam_dest%eam_file_name = eam_source%eam_file_name
1620 24 : eam_dest%drar = eam_source%drar
1621 24 : eam_dest%drhoar = eam_source%drhoar
1622 24 : eam_dest%acutal = eam_source%acutal
1623 24 : eam_dest%npoints = eam_source%npoints
1624 : ! Allocate arrays with the proper size
1625 24 : CALL reallocate(eam_dest%rho, 1, eam_dest%npoints)
1626 24 : CALL reallocate(eam_dest%rhop, 1, eam_dest%npoints)
1627 24 : CALL reallocate(eam_dest%phi, 1, eam_dest%npoints)
1628 24 : CALL reallocate(eam_dest%phip, 1, eam_dest%npoints)
1629 24 : CALL reallocate(eam_dest%frho, 1, eam_dest%npoints)
1630 24 : CALL reallocate(eam_dest%frhop, 1, eam_dest%npoints)
1631 24 : CALL reallocate(eam_dest%rval, 1, eam_dest%npoints)
1632 24 : CALL reallocate(eam_dest%rhoval, 1, eam_dest%npoints)
1633 132024 : eam_dest%rho = eam_source%rho
1634 132024 : eam_dest%phi = eam_source%phi
1635 132024 : eam_dest%frho = eam_source%frho
1636 132024 : eam_dest%rhoval = eam_source%rhoval
1637 132024 : eam_dest%rval = eam_source%rval
1638 132024 : eam_dest%rhop = eam_source%rhop
1639 132024 : eam_dest%phip = eam_source%phip
1640 132024 : eam_dest%frhop = eam_source%frhop
1641 : END SUBROUTINE pair_potential_eam_copy
1642 :
1643 : ! **************************************************************************************************
1644 : !> \brief Creates the EAM potential type
1645 : !> \param eam ...
1646 : !> \author Teodoro Laino [teo] 11.2005
1647 : ! **************************************************************************************************
1648 569803 : SUBROUTINE pair_potential_eam_clean(eam)
1649 : TYPE(eam_pot_type), POINTER :: eam
1650 :
1651 569803 : IF (.NOT. ASSOCIATED(eam)) RETURN
1652 44 : eam%eam_file_name = 'NULL'
1653 44 : eam%drar = 0.0_dp
1654 44 : eam%drhoar = 0.0_dp
1655 44 : eam%acutal = 0.0_dp
1656 44 : eam%npoints = 0
1657 44 : CALL reallocate(eam%rho, 1, eam%npoints)
1658 44 : CALL reallocate(eam%rhop, 1, eam%npoints)
1659 44 : CALL reallocate(eam%phi, 1, eam%npoints)
1660 44 : CALL reallocate(eam%phip, 1, eam%npoints)
1661 44 : CALL reallocate(eam%frho, 1, eam%npoints)
1662 44 : CALL reallocate(eam%frhop, 1, eam%npoints)
1663 44 : CALL reallocate(eam%rval, 1, eam%npoints)
1664 44 : CALL reallocate(eam%rhoval, 1, eam%npoints)
1665 : END SUBROUTINE pair_potential_eam_clean
1666 :
1667 : ! **************************************************************************************************
1668 : !> \brief Destroys the EAM potential type
1669 : !> \param eam ...
1670 : !> \author Teodoro Laino [teo] 11.2005
1671 : ! **************************************************************************************************
1672 525596 : SUBROUTINE pair_potential_eam_release(eam)
1673 : TYPE(eam_pot_type), POINTER :: eam
1674 :
1675 525596 : IF (ASSOCIATED(eam)) THEN
1676 44 : IF (ASSOCIATED(eam%rho)) THEN
1677 44 : DEALLOCATE (eam%rho)
1678 : END IF
1679 44 : IF (ASSOCIATED(eam%rhop)) THEN
1680 44 : DEALLOCATE (eam%rhop)
1681 : END IF
1682 44 : IF (ASSOCIATED(eam%phi)) THEN
1683 44 : DEALLOCATE (eam%phi)
1684 : END IF
1685 44 : IF (ASSOCIATED(eam%phip)) THEN
1686 44 : DEALLOCATE (eam%phip)
1687 : END IF
1688 44 : IF (ASSOCIATED(eam%frho)) THEN
1689 44 : DEALLOCATE (eam%frho)
1690 : END IF
1691 44 : IF (ASSOCIATED(eam%frhop)) THEN
1692 44 : DEALLOCATE (eam%frhop)
1693 : END IF
1694 44 : IF (ASSOCIATED(eam%rval)) THEN
1695 44 : DEALLOCATE (eam%rval)
1696 : END IF
1697 44 : IF (ASSOCIATED(eam%rhoval)) THEN
1698 44 : DEALLOCATE (eam%rhoval)
1699 : END IF
1700 44 : DEALLOCATE (eam)
1701 : END IF
1702 525596 : END SUBROUTINE pair_potential_eam_release
1703 :
1704 : ! **************************************************************************************************
1705 : !> \brief Creates the ACE potential type
1706 : !> \param ace ...
1707 : !> \author
1708 : ! **************************************************************************************************
1709 36 : SUBROUTINE pair_potential_ace_create(ace)
1710 : TYPE(ace_pot_type), POINTER :: ace
1711 :
1712 36 : CPASSERT(.NOT. ASSOCIATED(ace))
1713 36 : ALLOCATE (ace)
1714 36 : END SUBROUTINE pair_potential_ace_create
1715 :
1716 : ! **************************************************************************************************
1717 : !> \brief Copy two ACE potential type
1718 : !> \param ace_source ...
1719 : !> \param ace_dest ...
1720 : !> \author
1721 : ! **************************************************************************************************
1722 12456 : SUBROUTINE pair_potential_ace_copy(ace_source, ace_dest)
1723 : TYPE(ace_pot_type), POINTER :: ace_source, ace_dest
1724 :
1725 12456 : IF (.NOT. ASSOCIATED(ace_source)) RETURN
1726 18 : NULLIFY (ace_dest)
1727 : IF (ASSOCIATED(ace_dest)) CALL pair_potential_ace_release(ace_dest)
1728 18 : CALL pair_potential_ace_create(ace_dest)
1729 18 : ace_dest = ace_source
1730 : END SUBROUTINE pair_potential_ace_copy
1731 :
1732 : ! **************************************************************************************************
1733 : !> \brief CLEAN the ACE potential type
1734 : !> \param ace ...
1735 : !> \author
1736 : ! **************************************************************************************************
1737 569759 : SUBROUTINE pair_potential_ace_clean(ace)
1738 : TYPE(ace_pot_type), POINTER :: ace
1739 :
1740 569759 : IF (.NOT. ASSOCIATED(ace)) RETURN
1741 0 : ace = ace_pot_type()
1742 : END SUBROUTINE pair_potential_ace_clean
1743 :
1744 : ! **************************************************************************************************
1745 : !> \brief Destroys the ACE potential type
1746 : !> \param ace ...
1747 : !> \author
1748 : ! **************************************************************************************************
1749 525596 : SUBROUTINE pair_potential_ace_release(ace)
1750 : TYPE(ace_pot_type), POINTER :: ace
1751 :
1752 525596 : IF (ASSOCIATED(ace)) THEN
1753 36 : DEALLOCATE (ace)
1754 : END IF
1755 525596 : END SUBROUTINE pair_potential_ace_release
1756 :
1757 : ! **************************************************************************************************
1758 : !> \brief Creates the DEEPMD potential type
1759 : !> \param deepmd ...
1760 : !> \author Yongbin Zhuang 07.2019
1761 : ! **************************************************************************************************
1762 12 : SUBROUTINE pair_potential_deepmd_create(deepmd)
1763 : TYPE(deepmd_pot_type), POINTER :: deepmd
1764 :
1765 12 : CPASSERT(.NOT. ASSOCIATED(deepmd))
1766 12 : ALLOCATE (deepmd)
1767 12 : END SUBROUTINE pair_potential_deepmd_create
1768 :
1769 : ! **************************************************************************************************
1770 : !> \brief Copy two DEEPMD potential type
1771 : !> \param deepmd_source ...
1772 : !> \param deepmd_dest ...
1773 : !> \author Yongbin Zhuang 07.2019
1774 : ! **************************************************************************************************
1775 12456 : SUBROUTINE pair_potential_deepmd_copy(deepmd_source, deepmd_dest)
1776 : TYPE(deepmd_pot_type), POINTER :: deepmd_source, deepmd_dest
1777 :
1778 12456 : IF (.NOT. ASSOCIATED(deepmd_source)) RETURN
1779 6 : NULLIFY (deepmd_dest)
1780 : IF (ASSOCIATED(deepmd_dest)) CALL pair_potential_deepmd_release(deepmd_dest)
1781 6 : CALL pair_potential_deepmd_create(deepmd_dest)
1782 6 : deepmd_dest = deepmd_source
1783 : END SUBROUTINE pair_potential_deepmd_copy
1784 :
1785 : ! **************************************************************************************************
1786 : !> \brief CLEAN the DEEPMD potential type
1787 : !> \param deepmd ...
1788 : !> \author Yongbin Zhuang 07.2019
1789 : ! **************************************************************************************************
1790 569759 : SUBROUTINE pair_potential_deepmd_clean(deepmd)
1791 : TYPE(deepmd_pot_type), POINTER :: deepmd
1792 :
1793 569759 : IF (.NOT. ASSOCIATED(deepmd)) RETURN
1794 0 : deepmd = deepmd_pot_type()
1795 : END SUBROUTINE pair_potential_deepmd_clean
1796 :
1797 : ! **************************************************************************************************
1798 : !> \brief Destroys the DEEPMD potential type
1799 : !> \param deepmd ...
1800 : !> \author Yongbin Zhuang 07.2019
1801 : ! **************************************************************************************************
1802 525596 : SUBROUTINE pair_potential_deepmd_release(deepmd)
1803 : TYPE(deepmd_pot_type), POINTER :: deepmd
1804 :
1805 525596 : IF (ASSOCIATED(deepmd)) THEN
1806 12 : DEALLOCATE (deepmd)
1807 : END IF
1808 525596 : END SUBROUTINE pair_potential_deepmd_release
1809 :
1810 : ! **************************************************************************************************
1811 : !> \brief Creates the NEQUIP potential type
1812 : !> \param nequip ...
1813 : !> \author Gabriele Tocci 2023
1814 : ! **************************************************************************************************
1815 28 : SUBROUTINE pair_potential_nequip_create(nequip)
1816 : TYPE(nequip_pot_type), POINTER :: nequip
1817 :
1818 28 : CPASSERT(.NOT. ASSOCIATED(nequip))
1819 28 : ALLOCATE (nequip)
1820 28 : END SUBROUTINE pair_potential_nequip_create
1821 :
1822 : ! **************************************************************************************************
1823 : !> \brief Copy two NEQUIP potential type
1824 : !> \param nequip_source ...
1825 : !> \param nequip_dest ...
1826 : !> \author Gabriele Tocci 2023
1827 : ! **************************************************************************************************
1828 12456 : SUBROUTINE pair_potential_nequip_copy(nequip_source, nequip_dest)
1829 : TYPE(nequip_pot_type), POINTER :: nequip_source, nequip_dest
1830 :
1831 12456 : IF (.NOT. ASSOCIATED(nequip_source)) RETURN
1832 14 : IF (ASSOCIATED(nequip_dest)) CALL pair_potential_nequip_release(nequip_dest)
1833 14 : CALL pair_potential_nequip_create(nequip_dest)
1834 14 : nequip_dest = nequip_source
1835 :
1836 : END SUBROUTINE pair_potential_nequip_copy
1837 :
1838 : ! **************************************************************************************************
1839 : !> \brief Creates the NEQUIP potential type
1840 : !> \param nequip ...
1841 : !> \author Gabriele Tocci 2023
1842 : ! **************************************************************************************************
1843 569759 : SUBROUTINE pair_potential_nequip_clean(nequip)
1844 : TYPE(nequip_pot_type), POINTER :: nequip
1845 :
1846 569759 : IF (.NOT. ASSOCIATED(nequip)) RETURN
1847 0 : nequip = nequip_pot_type()
1848 :
1849 : END SUBROUTINE pair_potential_nequip_clean
1850 :
1851 : ! **************************************************************************************************
1852 : !> \brief Destroys the NEQUIP potential type
1853 : !> \param nequip ...
1854 : !> \author Gabriele Tocci 2023
1855 : ! **************************************************************************************************
1856 525596 : SUBROUTINE pair_potential_nequip_release(nequip)
1857 : TYPE(nequip_pot_type), POINTER :: nequip
1858 :
1859 525596 : IF (ASSOCIATED(nequip)) THEN
1860 28 : DEALLOCATE (nequip)
1861 : END IF
1862 525596 : END SUBROUTINE pair_potential_nequip_release
1863 :
1864 : ! **************************************************************************************************
1865 : !> \brief Creates the BMHFT (TOSI-FUMI) potential type
1866 : !> \param ft ...
1867 : !> \author Teodoro Laino [teo] 11.2005
1868 : ! **************************************************************************************************
1869 24 : SUBROUTINE pair_potential_bmhft_create(ft)
1870 : TYPE(ft_pot_type), POINTER :: ft
1871 :
1872 24 : CPASSERT(.NOT. ASSOCIATED(ft))
1873 24 : ALLOCATE (ft)
1874 24 : CALL pair_potential_bmhft_clean(ft)
1875 24 : END SUBROUTINE pair_potential_bmhft_create
1876 :
1877 : ! **************************************************************************************************
1878 : !> \brief Copy two BMHFT (TOSI-FUMI) potential type
1879 : !> \param ft_source ...
1880 : !> \param ft_dest ...
1881 : !> \author Teodoro Laino [teo] 11.2005
1882 : ! **************************************************************************************************
1883 12456 : SUBROUTINE pair_potential_bmhft_copy(ft_source, ft_dest)
1884 : TYPE(ft_pot_type), POINTER :: ft_source, ft_dest
1885 :
1886 12456 : IF (.NOT. ASSOCIATED(ft_source)) RETURN
1887 12 : IF (ASSOCIATED(ft_dest)) CALL pair_potential_bmhft_release(ft_dest)
1888 12 : CALL pair_potential_bmhft_create(ft_dest)
1889 12 : ft_dest%A = ft_source%A
1890 12 : ft_dest%B = ft_source%B
1891 12 : ft_dest%C = ft_source%C
1892 12 : ft_dest%D = ft_source%D
1893 : END SUBROUTINE pair_potential_bmhft_copy
1894 :
1895 : ! **************************************************************************************************
1896 : !> \brief Creates the BMHFT (TOSI-FUMI) potential type
1897 : !> \param ft ...
1898 : !> \author Teodoro Laino [teo] 11.2005
1899 : ! **************************************************************************************************
1900 569783 : SUBROUTINE pair_potential_bmhft_clean(ft)
1901 : TYPE(ft_pot_type), POINTER :: ft
1902 :
1903 569783 : IF (.NOT. ASSOCIATED(ft)) RETURN
1904 24 : ft%A = 0.0_dp
1905 24 : ft%B = 0.0_dp
1906 24 : ft%C = 0.0_dp
1907 24 : ft%D = 0.0_dp
1908 : END SUBROUTINE pair_potential_bmhft_clean
1909 :
1910 : ! **************************************************************************************************
1911 : !> \brief Destroys the BMHFT potential type
1912 : !> \param ft ...
1913 : !> \author Teodoro Laino [teo] 11.2005
1914 : ! **************************************************************************************************
1915 525596 : SUBROUTINE pair_potential_bmhft_release(ft)
1916 : TYPE(ft_pot_type), POINTER :: ft
1917 :
1918 525596 : IF (ASSOCIATED(ft)) THEN
1919 24 : DEALLOCATE (ft)
1920 : END IF
1921 525596 : NULLIFY (ft)
1922 525596 : END SUBROUTINE pair_potential_bmhft_release
1923 :
1924 : ! **************************************************************************************************
1925 : !> \brief Creates the BMHFTD (damped TOSI-FUMI) potential type
1926 : !> \param ftd ...
1927 : !> \author Mathieu Salanne 05.2010
1928 : ! **************************************************************************************************
1929 132 : SUBROUTINE pair_potential_bmhftd_create(ftd)
1930 : TYPE(ftd_pot_type), POINTER :: ftd
1931 :
1932 132 : CPASSERT(.NOT. ASSOCIATED(ftd))
1933 528 : ALLOCATE (ftd)
1934 132 : CALL pair_potential_bmhftd_clean(ftd)
1935 132 : END SUBROUTINE pair_potential_bmhftd_create
1936 :
1937 : ! **************************************************************************************************
1938 : !> \brief Copy two BMHFTD (Damped TOSI-FUMI) potential type
1939 : !> \param ftd_source ...
1940 : !> \param ftd_dest ...
1941 : !> \author Mathieu Salanne 05.2010
1942 : ! **************************************************************************************************
1943 12456 : SUBROUTINE pair_potential_bmhftd_copy(ftd_source, ftd_dest)
1944 : TYPE(ftd_pot_type), POINTER :: ftd_source, ftd_dest
1945 :
1946 12456 : IF (.NOT. ASSOCIATED(ftd_source)) RETURN
1947 66 : IF (ASSOCIATED(ftd_dest)) CALL pair_potential_bmhftd_release(ftd_dest)
1948 66 : CALL pair_potential_bmhftd_create(ftd_dest)
1949 66 : ftd_dest%A = ftd_source%A
1950 66 : ftd_dest%B = ftd_source%B
1951 66 : ftd_dest%C = ftd_source%C
1952 66 : ftd_dest%D = ftd_source%D
1953 330 : ftd_dest%BD = ftd_source%BD
1954 : END SUBROUTINE pair_potential_bmhftd_copy
1955 :
1956 : ! **************************************************************************************************
1957 : !> \brief Cleans the BMHFTD (damped TOSI-FUMI) potential type
1958 : !> \param ftd ...
1959 : !> \author Mathieu Salanne
1960 : ! **************************************************************************************************
1961 569891 : SUBROUTINE pair_potential_bmhftd_clean(ftd)
1962 : TYPE(ftd_pot_type), POINTER :: ftd
1963 :
1964 569891 : IF (.NOT. ASSOCIATED(ftd)) RETURN
1965 132 : ftd%A = 0.0_dp
1966 132 : ftd%B = 0.0_dp
1967 132 : ftd%C = 0.0_dp
1968 132 : ftd%D = 0.0_dp
1969 396 : ftd%BD = 0.0_dp
1970 : END SUBROUTINE pair_potential_bmhftd_clean
1971 :
1972 : ! **************************************************************************************************
1973 : !> \brief Destroys the BMHFTD potential type
1974 : !> \param ftd ...
1975 : !> \author Mathieu Salanne 05.2010
1976 : ! **************************************************************************************************
1977 525596 : SUBROUTINE pair_potential_bmhftd_release(ftd)
1978 : TYPE(ftd_pot_type), POINTER :: ftd
1979 :
1980 525596 : IF (ASSOCIATED(ftd)) THEN
1981 132 : DEALLOCATE (ftd)
1982 : END IF
1983 525596 : NULLIFY (ftd)
1984 525596 : END SUBROUTINE pair_potential_bmhftd_release
1985 :
1986 : ! **************************************************************************************************
1987 : !> \brief Creates the IPBV potential type
1988 : !> \param ipbv ...
1989 : !> \author Teodoro Laino [teo] 11.2005
1990 : ! **************************************************************************************************
1991 96 : SUBROUTINE pair_potential_ipbv_create(ipbv)
1992 : TYPE(ipbv_pot_type), POINTER :: ipbv
1993 :
1994 96 : CPASSERT(.NOT. ASSOCIATED(ipbv))
1995 1536 : ALLOCATE (ipbv)
1996 96 : CALL pair_potential_ipbv_clean(ipbv)
1997 96 : END SUBROUTINE pair_potential_ipbv_create
1998 :
1999 : ! **************************************************************************************************
2000 : !> \brief Copy two IPBV potential type
2001 : !> \param ipbv_source ...
2002 : !> \param ipbv_dest ...
2003 : !> \author Teodoro Laino [teo] 11.2005
2004 : ! **************************************************************************************************
2005 12456 : SUBROUTINE pair_potential_ipbv_copy(ipbv_source, ipbv_dest)
2006 : TYPE(ipbv_pot_type), POINTER :: ipbv_source, ipbv_dest
2007 :
2008 12456 : IF (.NOT. ASSOCIATED(ipbv_source)) RETURN
2009 48 : IF (ASSOCIATED(ipbv_dest)) CALL pair_potential_ipbv_release(ipbv_dest)
2010 48 : CALL pair_potential_ipbv_create(ipbv_dest)
2011 1392 : ipbv_dest%a = ipbv_source%a
2012 48 : ipbv_dest%rcore = ipbv_source%rcore
2013 48 : ipbv_dest%b = ipbv_source%b
2014 48 : ipbv_dest%m = ipbv_source%m
2015 : END SUBROUTINE pair_potential_ipbv_copy
2016 :
2017 : ! **************************************************************************************************
2018 : !> \brief Creates the IPBV potential type
2019 : !> \param ipbv ...
2020 : !> \author Teodoro Laino [teo] 11.2005
2021 : ! **************************************************************************************************
2022 569855 : SUBROUTINE pair_potential_ipbv_clean(ipbv)
2023 : TYPE(ipbv_pot_type), POINTER :: ipbv
2024 :
2025 569855 : IF (.NOT. ASSOCIATED(ipbv)) RETURN
2026 1440 : ipbv%a = 0.0_dp
2027 96 : ipbv%rcore = 0.0_dp
2028 96 : ipbv%b = 0.0_dp
2029 96 : ipbv%m = 0.0_dp
2030 : END SUBROUTINE pair_potential_ipbv_clean
2031 :
2032 : ! **************************************************************************************************
2033 : !> \brief Destroys the IPBV potential type
2034 : !> \param ipbv ...
2035 : !> \author Teodoro Laino [teo] 11.2005
2036 : ! **************************************************************************************************
2037 525596 : SUBROUTINE pair_potential_ipbv_release(ipbv)
2038 : TYPE(ipbv_pot_type), POINTER :: ipbv
2039 :
2040 525596 : IF (ASSOCIATED(ipbv)) THEN
2041 96 : DEALLOCATE (ipbv)
2042 : END IF
2043 525596 : NULLIFY (ipbv)
2044 525596 : END SUBROUTINE pair_potential_ipbv_release
2045 :
2046 : ! **************************************************************************************************
2047 : !> \brief Creates the Buckingham 4 ranges potential type
2048 : !> \param buck4r ...
2049 : !> \author MI 10.2006
2050 : ! **************************************************************************************************
2051 506 : SUBROUTINE pair_potential_buck4r_create(buck4r)
2052 : TYPE(buck4ran_pot_type), POINTER :: buck4r
2053 :
2054 506 : CPASSERT(.NOT. ASSOCIATED(buck4r))
2055 12650 : ALLOCATE (buck4r)
2056 506 : CALL pair_potential_buck4r_clean(buck4r)
2057 506 : END SUBROUTINE pair_potential_buck4r_create
2058 :
2059 : ! **************************************************************************************************
2060 : !> \brief Copy two Buckingham 4 ranges potential type
2061 : !> \param buck4r_source ...
2062 : !> \param buck4r_dest ...
2063 : !> \author MI 10.2006
2064 : ! **************************************************************************************************
2065 12456 : SUBROUTINE pair_potential_buck4r_copy(buck4r_source, buck4r_dest)
2066 : TYPE(buck4ran_pot_type), POINTER :: buck4r_source, buck4r_dest
2067 :
2068 12456 : IF (.NOT. ASSOCIATED(buck4r_source)) RETURN
2069 254 : IF (ASSOCIATED(buck4r_dest)) CALL pair_potential_buck4r_release(buck4r_dest)
2070 254 : CALL pair_potential_buck4r_create(buck4r_dest)
2071 254 : buck4r_dest%a = buck4r_source%a
2072 254 : buck4r_dest%b = buck4r_source%b
2073 254 : buck4r_dest%c = buck4r_source%c
2074 254 : buck4r_dest%r1 = buck4r_source%r1
2075 254 : buck4r_dest%r2 = buck4r_source%r2
2076 254 : buck4r_dest%r3 = buck4r_source%r3
2077 5842 : buck4r_dest%poly1 = buck4r_source%poly1
2078 5842 : buck4r_dest%poly2 = buck4r_source%poly2
2079 254 : buck4r_dest%npoly1 = buck4r_source%npoly1
2080 254 : buck4r_dest%npoly2 = buck4r_source%npoly2
2081 : END SUBROUTINE pair_potential_buck4r_copy
2082 :
2083 : ! **************************************************************************************************
2084 : !> \brief Creates the Buckingham 4 ranges potential type
2085 : !> \param buck4r ...
2086 : !> \author MI 10.2006
2087 : ! **************************************************************************************************
2088 570265 : SUBROUTINE pair_potential_buck4r_clean(buck4r)
2089 : TYPE(buck4ran_pot_type), POINTER :: buck4r
2090 :
2091 570265 : IF (.NOT. ASSOCIATED(buck4r)) RETURN
2092 506 : buck4r%a = 0.0_dp
2093 506 : buck4r%b = 0.0_dp
2094 506 : buck4r%c = 0.0_dp
2095 506 : buck4r%r1 = 0.0_dp
2096 506 : buck4r%r2 = 0.0_dp
2097 506 : buck4r%r3 = 0.0_dp
2098 6072 : buck4r%poly1 = 0.0_dp
2099 506 : buck4r%npoly1 = 0
2100 6072 : buck4r%poly2 = 0.0_dp
2101 506 : buck4r%npoly2 = 0
2102 : END SUBROUTINE pair_potential_buck4r_clean
2103 :
2104 : ! **************************************************************************************************
2105 : !> \brief Destroys the Buckingham 4 ranges potential type
2106 : !> \param buck4r ...
2107 : !> \author MI 10.2006
2108 : ! **************************************************************************************************
2109 525596 : SUBROUTINE pair_potential_buck4r_release(buck4r)
2110 : TYPE(buck4ran_pot_type), POINTER :: buck4r
2111 :
2112 525596 : IF (ASSOCIATED(buck4r)) THEN
2113 506 : DEALLOCATE (buck4r)
2114 : END IF
2115 525596 : NULLIFY (buck4r)
2116 525596 : END SUBROUTINE pair_potential_buck4r_release
2117 :
2118 : ! **************************************************************************************************
2119 : !> \brief Creates the Buckingham plus Morse potential type
2120 : !> \param buckmo ...
2121 : !> \author MI 10.2006
2122 : ! **************************************************************************************************
2123 24 : SUBROUTINE pair_potential_buckmo_create(buckmo)
2124 : TYPE(buckmorse_pot_type), POINTER :: buckmo
2125 :
2126 24 : CPASSERT(.NOT. ASSOCIATED(buckmo))
2127 24 : ALLOCATE (buckmo)
2128 24 : CALL pair_potential_buckmo_clean(buckmo)
2129 24 : END SUBROUTINE pair_potential_buckmo_create
2130 :
2131 : ! **************************************************************************************************
2132 : !> \brief Copy two Buckingham plus Morse potential type
2133 : !> \param buckmo_source ...
2134 : !> \param buckmo_dest ...
2135 : !> \author MI 10.2006
2136 : ! **************************************************************************************************
2137 12456 : SUBROUTINE pair_potential_buckmo_copy(buckmo_source, buckmo_dest)
2138 : TYPE(buckmorse_pot_type), POINTER :: buckmo_source, buckmo_dest
2139 :
2140 12456 : IF (.NOT. ASSOCIATED(buckmo_source)) RETURN
2141 10 : IF (ASSOCIATED(buckmo_dest)) CALL pair_potential_buckmo_release(buckmo_dest)
2142 10 : CALL pair_potential_buckmo_create(buckmo_dest)
2143 10 : buckmo_dest%f0 = buckmo_source%f0
2144 10 : buckmo_dest%a1 = buckmo_source%a1
2145 10 : buckmo_dest%a2 = buckmo_source%a2
2146 10 : buckmo_dest%b1 = buckmo_source%b1
2147 10 : buckmo_dest%b2 = buckmo_source%b2
2148 10 : buckmo_dest%c = buckmo_source%c
2149 10 : buckmo_dest%d = buckmo_source%d
2150 10 : buckmo_dest%r0 = buckmo_source%r0
2151 10 : buckmo_dest%beta = buckmo_source%beta
2152 : END SUBROUTINE pair_potential_buckmo_copy
2153 :
2154 : ! **************************************************************************************************
2155 : !> \brief Creates the Buckingham plus Morse potential type
2156 : !> \param buckmo ...
2157 : !> \author MI 10.2006
2158 : ! **************************************************************************************************
2159 569783 : SUBROUTINE pair_potential_buckmo_clean(buckmo)
2160 : TYPE(buckmorse_pot_type), POINTER :: buckmo
2161 :
2162 569783 : IF (.NOT. ASSOCIATED(buckmo)) RETURN
2163 24 : buckmo%f0 = 0.0_dp
2164 24 : buckmo%a1 = 0.0_dp
2165 24 : buckmo%a2 = 0.0_dp
2166 24 : buckmo%b1 = 0.0_dp
2167 24 : buckmo%b2 = 0.0_dp
2168 24 : buckmo%c = 0.0_dp
2169 24 : buckmo%d = 0.0_dp
2170 24 : buckmo%r0 = 0.0_dp
2171 24 : buckmo%beta = 0.0_dp
2172 : END SUBROUTINE pair_potential_buckmo_clean
2173 :
2174 : ! **************************************************************************************************
2175 : !> \brief Destroys the Buckingham plus Morse potential type
2176 : !> \param buckmo ...
2177 : !> \author MI 10.2006
2178 : ! **************************************************************************************************
2179 525596 : SUBROUTINE pair_potential_buckmo_release(buckmo)
2180 : TYPE(buckmorse_pot_type), POINTER :: buckmo
2181 :
2182 525596 : IF (ASSOCIATED(buckmo)) THEN
2183 24 : DEALLOCATE (buckmo)
2184 : END IF
2185 525596 : NULLIFY (buckmo)
2186 525596 : END SUBROUTINE pair_potential_buckmo_release
2187 :
2188 : ! **************************************************************************************************
2189 : !> \brief Creates the Tersoff potential type
2190 : !> (Tersoff, J. PRB 39(8), 5566, 1989)
2191 : !> \param tersoff ...
2192 : ! **************************************************************************************************
2193 1564 : SUBROUTINE pair_potential_tersoff_create(tersoff)
2194 : TYPE(tersoff_pot_type), POINTER :: tersoff
2195 :
2196 1564 : CPASSERT(.NOT. ASSOCIATED(tersoff))
2197 1564 : ALLOCATE (tersoff)
2198 1564 : CALL pair_potential_tersoff_clean(tersoff)
2199 1564 : END SUBROUTINE pair_potential_tersoff_create
2200 :
2201 : ! **************************************************************************************************
2202 : !> \brief Copy two Tersoff potential type
2203 : !> (Tersoff, J. PRB 39(8), 5566, 1989)
2204 : !> \param tersoff_source ...
2205 : !> \param tersoff_dest ...
2206 : ! **************************************************************************************************
2207 12456 : SUBROUTINE pair_potential_tersoff_copy(tersoff_source, tersoff_dest)
2208 : TYPE(tersoff_pot_type), POINTER :: tersoff_source, tersoff_dest
2209 :
2210 12456 : IF (.NOT. ASSOCIATED(tersoff_source)) RETURN
2211 1522 : IF (ASSOCIATED(tersoff_dest)) CALL pair_potential_tersoff_release(tersoff_dest)
2212 1522 : CALL pair_potential_tersoff_create(tersoff_dest)
2213 1522 : tersoff_dest%A = tersoff_source%A
2214 1522 : tersoff_dest%B = tersoff_source%B
2215 1522 : tersoff_dest%lambda1 = tersoff_source%lambda1
2216 1522 : tersoff_dest%lambda2 = tersoff_source%lambda2
2217 1522 : tersoff_dest%alpha = tersoff_source%alpha
2218 1522 : tersoff_dest%beta = tersoff_source%beta
2219 1522 : tersoff_dest%n = tersoff_source%n
2220 1522 : tersoff_dest%c = tersoff_source%c
2221 1522 : tersoff_dest%d = tersoff_source%d
2222 1522 : tersoff_dest%h = tersoff_source%h
2223 1522 : tersoff_dest%lambda3 = tersoff_source%lambda3
2224 1522 : tersoff_dest%bigR = tersoff_source%bigR
2225 1522 : tersoff_dest%bigD = tersoff_source%bigD
2226 1522 : tersoff_dest%rcutsq = tersoff_source%rcutsq
2227 : END SUBROUTINE pair_potential_tersoff_copy
2228 :
2229 : ! **************************************************************************************************
2230 : !> \brief Creates the Tersoff potential type
2231 : !> (Tersoff, J. PRB 39(8), 5566, 1989)
2232 : !> \param tersoff ...
2233 : ! **************************************************************************************************
2234 571323 : SUBROUTINE pair_potential_tersoff_clean(tersoff)
2235 : TYPE(tersoff_pot_type), POINTER :: tersoff
2236 :
2237 571323 : IF (.NOT. ASSOCIATED(tersoff)) RETURN
2238 2970 : tersoff%A = 0.0_dp
2239 2970 : tersoff%B = 0.0_dp
2240 2970 : tersoff%lambda1 = 0.0_dp
2241 2970 : tersoff%lambda2 = 0.0_dp
2242 2970 : tersoff%alpha = 0.0_dp
2243 2970 : tersoff%beta = 0.0_dp
2244 2970 : tersoff%n = 0.0_dp
2245 2970 : tersoff%c = 0.0_dp
2246 2970 : tersoff%d = 0.0_dp
2247 2970 : tersoff%h = 0.0_dp
2248 2970 : tersoff%lambda3 = 0.0_dp
2249 2970 : tersoff%bigR = 0.0_dp
2250 2970 : tersoff%bigD = 0.0_dp
2251 2970 : tersoff%rcutsq = 0.0_dp
2252 : END SUBROUTINE pair_potential_tersoff_clean
2253 :
2254 : ! **************************************************************************************************
2255 : !> \brief Destroys the Tersoff
2256 : !> (Tersoff, J. PRB 39(8), 5566, 1989)
2257 : !> \param tersoff ...
2258 : ! **************************************************************************************************
2259 525596 : SUBROUTINE pair_potential_tersoff_release(tersoff)
2260 : TYPE(tersoff_pot_type), POINTER :: tersoff
2261 :
2262 525596 : IF (ASSOCIATED(tersoff)) THEN
2263 1564 : DEALLOCATE (tersoff)
2264 : END IF
2265 525596 : NULLIFY (tersoff)
2266 525596 : END SUBROUTINE pair_potential_tersoff_release
2267 :
2268 : ! **************************************************************************************************
2269 : !> \brief Creates the Siepmann-Sprik potential type
2270 : !> (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995)
2271 : !> \param siepmann ...
2272 : ! **************************************************************************************************
2273 10 : SUBROUTINE pair_potential_siepmann_create(siepmann)
2274 : TYPE(siepmann_pot_type), POINTER :: siepmann
2275 :
2276 10 : CPASSERT(.NOT. ASSOCIATED(siepmann))
2277 10 : ALLOCATE (siepmann)
2278 10 : CALL pair_potential_siepmann_clean(siepmann)
2279 10 : END SUBROUTINE pair_potential_siepmann_create
2280 : ! **************************************************************************************************
2281 : !> \brief Copy two Siepmann potential type
2282 : !> (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995)
2283 : !> \param siepmann_source ...
2284 : !> \param siepmann_dest ...
2285 : ! **************************************************************************************************
2286 12456 : SUBROUTINE pair_potential_siepmann_copy(siepmann_source, siepmann_dest)
2287 : TYPE(siepmann_pot_type), POINTER :: siepmann_source, siepmann_dest
2288 :
2289 12456 : IF (.NOT. ASSOCIATED(siepmann_source)) RETURN
2290 5 : IF (ASSOCIATED(siepmann_dest)) CALL pair_potential_siepmann_release(siepmann_dest)
2291 5 : CALL pair_potential_siepmann_create(siepmann_dest)
2292 5 : siepmann_dest%B = siepmann_source%B
2293 5 : siepmann_dest%D = siepmann_source%D
2294 5 : siepmann_dest%E = siepmann_source%E
2295 5 : siepmann_dest%F = siepmann_source%F
2296 5 : siepmann_dest%beta = siepmann_source%beta
2297 5 : siepmann_dest%rcutsq = siepmann_source%rcutsq
2298 5 : siepmann_dest%allow_oh_formation = siepmann_source%allow_oh_formation
2299 5 : siepmann_dest%allow_h3o_formation = siepmann_source%allow_h3o_formation
2300 5 : siepmann_dest%allow_o_formation = siepmann_source%allow_o_formation
2301 :
2302 : END SUBROUTINE pair_potential_siepmann_copy
2303 :
2304 : ! **************************************************************************************************
2305 : !> \brief Creates the Siepmann-Sprik potential type
2306 : !> (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995)
2307 : !> \param siepmann ...
2308 : ! **************************************************************************************************
2309 569769 : SUBROUTINE pair_potential_siepmann_clean(siepmann)
2310 : TYPE(siepmann_pot_type), POINTER :: siepmann
2311 :
2312 569769 : IF (.NOT. ASSOCIATED(siepmann)) RETURN
2313 10 : siepmann%B = 0.0_dp
2314 10 : siepmann%D = 0.0_dp
2315 10 : siepmann%E = 0.0_dp
2316 10 : siepmann%F = 0.0_dp
2317 10 : siepmann%beta = 0.0_dp
2318 10 : siepmann%rcutsq = 0.0_dp
2319 10 : siepmann%allow_oh_formation = .FALSE.
2320 10 : siepmann%allow_h3o_formation = .FALSE.
2321 10 : siepmann%allow_o_formation = .FALSE.
2322 :
2323 : END SUBROUTINE pair_potential_siepmann_clean
2324 :
2325 : ! **************************************************************************************************
2326 : !> \brief Destroys the Siepmann-Sprik potential
2327 : !> (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995)
2328 : !> \param siepmann ...
2329 : ! **************************************************************************************************
2330 525596 : SUBROUTINE pair_potential_siepmann_release(siepmann)
2331 : TYPE(siepmann_pot_type), POINTER :: siepmann
2332 :
2333 525596 : IF (ASSOCIATED(siepmann)) THEN
2334 10 : DEALLOCATE (siepmann)
2335 : END IF
2336 525596 : NULLIFY (siepmann)
2337 525596 : END SUBROUTINE pair_potential_siepmann_release
2338 :
2339 : ! **************************************************************************************************
2340 : !> \brief Creates the GAL19 potential type
2341 : !> (??)
2342 : !> \param gal ...
2343 : ! **************************************************************************************************
2344 2 : SUBROUTINE pair_potential_gal_create(gal)
2345 : TYPE(gal_pot_type), POINTER :: gal
2346 :
2347 2 : CPASSERT(.NOT. ASSOCIATED(gal))
2348 2 : ALLOCATE (gal)
2349 2 : CALL pair_potential_gal_clean(gal)
2350 2 : END SUBROUTINE pair_potential_gal_create
2351 :
2352 : ! **************************************************************************************************
2353 : !> \brief Copy two GAL potential type
2354 : !> (??)
2355 : !> \param gal_source ...
2356 : !> \param gal_dest ...
2357 : ! **************************************************************************************************
2358 12456 : SUBROUTINE pair_potential_gal_copy(gal_source, gal_dest)
2359 : TYPE(gal_pot_type), POINTER :: gal_source, gal_dest
2360 :
2361 12456 : IF (.NOT. ASSOCIATED(gal_source)) RETURN
2362 1 : IF (ASSOCIATED(gal_dest)) CALL pair_potential_gal_release(gal_dest)
2363 1 : CALL pair_potential_gal_create(gal_dest)
2364 1 : gal_dest%met1 = gal_source%met1
2365 1 : gal_dest%met2 = gal_source%met2
2366 1 : gal_dest%epsilon = gal_source%epsilon
2367 1 : gal_dest%bxy = gal_source%bxy
2368 1 : gal_dest%bz = gal_source%bz
2369 1 : gal_dest%r1 = gal_source%r1
2370 1 : gal_dest%r2 = gal_source%r2
2371 1 : gal_dest%a1 = gal_source%a1
2372 1 : gal_dest%a2 = gal_source%a2
2373 1 : gal_dest%a3 = gal_source%a3
2374 1 : gal_dest%a4 = gal_source%a4
2375 1 : gal_dest%a = gal_source%a
2376 1 : gal_dest%b = gal_source%b
2377 1 : gal_dest%c = gal_source%c
2378 3 : ALLOCATE (gal_dest%gcn(SIZE(gal_source%gcn)))
2379 1741 : gal_dest%gcn = gal_source%gcn
2380 1 : gal_dest%express = gal_source%express
2381 1 : gal_dest%rcutsq = gal_source%rcutsq
2382 :
2383 : END SUBROUTINE pair_potential_gal_copy
2384 :
2385 : ! **************************************************************************************************
2386 : !> \brief Creates the GAL19 potential type
2387 : !> (??)
2388 : !> \param gal ...
2389 : ! **************************************************************************************************
2390 569761 : SUBROUTINE pair_potential_gal_clean(gal)
2391 : TYPE(gal_pot_type), POINTER :: gal
2392 :
2393 569761 : IF (.NOT. ASSOCIATED(gal)) RETURN
2394 2 : gal%epsilon = 0.0_dp
2395 2 : gal%bxy = 0.0_dp
2396 2 : gal%bz = 0.0_dp
2397 2 : gal%r1 = 0.0_dp
2398 2 : gal%r2 = 0.0_dp
2399 2 : gal%a1 = 0.0_dp
2400 2 : gal%a2 = 0.0_dp
2401 2 : gal%a3 = 0.0_dp
2402 2 : gal%a4 = 0.0_dp
2403 2 : gal%a = 0.0_dp
2404 2 : gal%b = 0.0_dp
2405 2 : gal%c = 0.0_dp
2406 2 : gal%rcutsq = 0.0_dp
2407 2 : gal%express = .FALSE.
2408 :
2409 : END SUBROUTINE pair_potential_gal_clean
2410 :
2411 : ! **************************************************************************************************
2412 : !> \brief Destroys the GAL19 potential
2413 : !> (??)
2414 : !> \param gal ...
2415 : ! **************************************************************************************************
2416 525596 : SUBROUTINE pair_potential_gal_release(gal)
2417 : TYPE(gal_pot_type), POINTER :: gal
2418 :
2419 525596 : IF (ASSOCIATED(gal)) THEN
2420 2 : DEALLOCATE (gal%gcn)
2421 2 : DEALLOCATE (gal)
2422 : END IF
2423 525596 : NULLIFY (gal)
2424 525596 : END SUBROUTINE pair_potential_gal_release
2425 :
2426 : ! **************************************************************************************************
2427 : !> \brief Creates the GAL21 potential type
2428 : !> (??)
2429 : !> \param gal21 ...
2430 : ! **************************************************************************************************
2431 2 : SUBROUTINE pair_potential_gal21_create(gal21)
2432 : TYPE(gal21_pot_type), POINTER :: gal21
2433 :
2434 2 : CPASSERT(.NOT. ASSOCIATED(gal21))
2435 2 : ALLOCATE (gal21)
2436 2 : CALL pair_potential_gal21_clean(gal21)
2437 2 : END SUBROUTINE pair_potential_gal21_create
2438 :
2439 : ! **************************************************************************************************
2440 : !> \brief Copy two GAL21 potential type
2441 : !> (??)
2442 : !> \param gal21_source ...
2443 : !> \param gal21_dest ...
2444 : ! **************************************************************************************************
2445 12456 : SUBROUTINE pair_potential_gal21_copy(gal21_source, gal21_dest)
2446 : TYPE(gal21_pot_type), POINTER :: gal21_source, gal21_dest
2447 :
2448 12456 : IF (.NOT. ASSOCIATED(gal21_source)) RETURN
2449 1 : IF (ASSOCIATED(gal21_dest)) CALL pair_potential_gal21_release(gal21_dest)
2450 1 : CALL pair_potential_gal21_create(gal21_dest)
2451 1 : gal21_dest%met1 = gal21_source%met1
2452 1 : gal21_dest%met2 = gal21_source%met2
2453 1 : gal21_dest%epsilon1 = gal21_source%epsilon1
2454 1 : gal21_dest%epsilon2 = gal21_source%epsilon2
2455 1 : gal21_dest%epsilon3 = gal21_source%epsilon3
2456 1 : gal21_dest%bxy1 = gal21_source%bxy1
2457 1 : gal21_dest%bxy2 = gal21_source%bxy2
2458 1 : gal21_dest%bz1 = gal21_source%bz1
2459 1 : gal21_dest%bz2 = gal21_source%bz2
2460 1 : gal21_dest%r1 = gal21_source%r1
2461 1 : gal21_dest%r2 = gal21_source%r2
2462 1 : gal21_dest%a11 = gal21_source%a11
2463 1 : gal21_dest%a12 = gal21_source%a12
2464 1 : gal21_dest%a13 = gal21_source%a13
2465 1 : gal21_dest%a21 = gal21_source%a21
2466 1 : gal21_dest%a22 = gal21_source%a22
2467 1 : gal21_dest%a23 = gal21_source%a23
2468 1 : gal21_dest%a31 = gal21_source%a31
2469 1 : gal21_dest%a32 = gal21_source%a32
2470 1 : gal21_dest%a33 = gal21_source%a33
2471 1 : gal21_dest%a41 = gal21_source%a41
2472 1 : gal21_dest%a42 = gal21_source%a42
2473 1 : gal21_dest%a43 = gal21_source%a43
2474 1 : gal21_dest%AO1 = gal21_source%AO1
2475 1 : gal21_dest%AO2 = gal21_source%AO2
2476 1 : gal21_dest%BO1 = gal21_source%BO1
2477 1 : gal21_dest%BO2 = gal21_source%BO2
2478 1 : gal21_dest%c = gal21_source%c
2479 1 : gal21_dest%AH1 = gal21_source%AH1
2480 1 : gal21_dest%AH2 = gal21_source%AH2
2481 1 : gal21_dest%BH1 = gal21_source%BH1
2482 1 : gal21_dest%BH2 = gal21_source%BH2
2483 3 : ALLOCATE (gal21_dest%gcn(SIZE(gal21_source%gcn)))
2484 1741 : gal21_dest%gcn = gal21_source%gcn
2485 1 : gal21_dest%express = gal21_source%express
2486 1 : gal21_dest%rcutsq = gal21_source%rcutsq
2487 :
2488 : END SUBROUTINE pair_potential_gal21_copy
2489 :
2490 : ! **************************************************************************************************
2491 : !> \brief Creates the GAL21 potential type
2492 : !> (??)
2493 : !> \param gal21 ...
2494 : ! **************************************************************************************************
2495 569761 : SUBROUTINE pair_potential_gal21_clean(gal21)
2496 : TYPE(gal21_pot_type), POINTER :: gal21
2497 :
2498 569761 : IF (.NOT. ASSOCIATED(gal21)) RETURN
2499 2 : gal21%epsilon1 = 0.0_dp
2500 2 : gal21%epsilon2 = 0.0_dp
2501 2 : gal21%epsilon3 = 0.0_dp
2502 2 : gal21%bxy1 = 0.0_dp
2503 2 : gal21%bxy2 = 0.0_dp
2504 2 : gal21%bz1 = 0.0_dp
2505 2 : gal21%bz2 = 0.0_dp
2506 2 : gal21%r1 = 0.0_dp
2507 2 : gal21%r2 = 0.0_dp
2508 2 : gal21%a11 = 0.0_dp
2509 2 : gal21%a12 = 0.0_dp
2510 2 : gal21%a13 = 0.0_dp
2511 2 : gal21%a21 = 0.0_dp
2512 2 : gal21%a22 = 0.0_dp
2513 2 : gal21%a23 = 0.0_dp
2514 2 : gal21%a31 = 0.0_dp
2515 2 : gal21%a32 = 0.0_dp
2516 2 : gal21%a33 = 0.0_dp
2517 2 : gal21%a41 = 0.0_dp
2518 2 : gal21%a42 = 0.0_dp
2519 2 : gal21%a43 = 0.0_dp
2520 2 : gal21%AO1 = 0.0_dp
2521 2 : gal21%AO2 = 0.0_dp
2522 2 : gal21%BO1 = 0.0_dp
2523 2 : gal21%BO2 = 0.0_dp
2524 2 : gal21%c = 0.0_dp
2525 2 : gal21%AH1 = 0.0_dp
2526 2 : gal21%AH2 = 0.0_dp
2527 2 : gal21%BH1 = 0.0_dp
2528 2 : gal21%BH2 = 0.0_dp
2529 2 : gal21%rcutsq = 0.0_dp
2530 2 : gal21%express = .FALSE.
2531 :
2532 : END SUBROUTINE pair_potential_gal21_clean
2533 :
2534 : ! **************************************************************************************************
2535 : !> \brief Destroys the GAL21 potential
2536 : !> (??)
2537 : !> \param gal21 ...
2538 : ! **************************************************************************************************
2539 525596 : SUBROUTINE pair_potential_gal21_release(gal21)
2540 : TYPE(gal21_pot_type), POINTER :: gal21
2541 :
2542 525596 : IF (ASSOCIATED(gal21)) THEN
2543 2 : DEALLOCATE (gal21%gcn)
2544 2 : DEALLOCATE (gal21)
2545 : END IF
2546 525596 : NULLIFY (gal21)
2547 525596 : END SUBROUTINE pair_potential_gal21_release
2548 :
2549 : ! **************************************************************************************************
2550 : !> \brief Creates the TABPOT potential type
2551 : !> \param tab ...
2552 : !> \author Alex Mironenko, Da Teng 2019-2022
2553 : ! **************************************************************************************************
2554 48 : SUBROUTINE pair_potential_tab_create(tab)
2555 : TYPE(tab_pot_type), POINTER :: tab
2556 :
2557 48 : CPASSERT(.NOT. ASSOCIATED(tab))
2558 48 : ALLOCATE (tab)
2559 : NULLIFY (tab%r, tab%e, tab%f)
2560 48 : CALL pair_potential_tab_clean(tab)
2561 48 : END SUBROUTINE pair_potential_tab_create
2562 :
2563 : ! **************************************************************************************************
2564 : !> \brief Copy two TABPOT potential type
2565 : !> \param tab_source ...
2566 : !> \param tab_dest ...
2567 : ! **************************************************************************************************
2568 12456 : SUBROUTINE pair_potential_tab_copy(tab_source, tab_dest)
2569 : TYPE(tab_pot_type), POINTER :: tab_source, tab_dest
2570 :
2571 12456 : IF (.NOT. ASSOCIATED(tab_source)) RETURN
2572 24 : IF (ASSOCIATED(tab_dest)) CALL pair_potential_tab_release(tab_dest)
2573 24 : CALL pair_potential_tab_create(tab_dest)
2574 24 : tab_dest%tabpot_file_name = tab_source%tabpot_file_name
2575 24 : tab_dest%dr = tab_source%dr
2576 24 : tab_dest%rcut = tab_source%rcut
2577 24 : tab_dest%npoints = tab_source%npoints
2578 24 : tab_dest%index = tab_source%index
2579 : ! Allocate arrays with the proper size
2580 24 : CALL reallocate(tab_dest%r, 1, tab_dest%npoints)
2581 24 : CALL reallocate(tab_dest%e, 1, tab_dest%npoints)
2582 24 : CALL reallocate(tab_dest%f, 1, tab_dest%npoints)
2583 43800 : tab_dest%r = tab_source%r
2584 43800 : tab_dest%e = tab_source%e
2585 43800 : tab_dest%f = tab_source%f
2586 : END SUBROUTINE pair_potential_tab_copy
2587 :
2588 : ! **************************************************************************************************
2589 : !> \brief Creates the TABPOT potential type
2590 : !> \param tab ...
2591 : ! **************************************************************************************************
2592 569807 : SUBROUTINE pair_potential_tab_clean(tab)
2593 : TYPE(tab_pot_type), POINTER :: tab
2594 :
2595 569807 : IF (.NOT. ASSOCIATED(tab)) RETURN
2596 48 : tab%tabpot_file_name = 'NULL'
2597 48 : tab%dr = 0.0_dp
2598 48 : tab%rcut = 0.0_dp
2599 48 : tab%npoints = 0
2600 48 : tab%index = 0
2601 48 : CALL reallocate(tab%r, 1, tab%npoints)
2602 48 : CALL reallocate(tab%e, 1, tab%npoints)
2603 48 : CALL reallocate(tab%f, 1, tab%npoints)
2604 :
2605 : END SUBROUTINE pair_potential_tab_clean
2606 :
2607 : ! **************************************************************************************************
2608 : !> \brief Destroys the TABPOT potential type
2609 : !> \param tab ...
2610 : ! **************************************************************************************************
2611 525596 : SUBROUTINE pair_potential_tab_release(tab)
2612 : TYPE(tab_pot_type), POINTER :: tab
2613 :
2614 525596 : IF (ASSOCIATED(tab)) THEN
2615 48 : IF (ASSOCIATED(tab%r)) THEN
2616 48 : DEALLOCATE (tab%r)
2617 : END IF
2618 48 : IF (ASSOCIATED(tab%e)) THEN
2619 48 : DEALLOCATE (tab%e)
2620 : END IF
2621 48 : IF (ASSOCIATED(tab%f)) THEN
2622 48 : DEALLOCATE (tab%f)
2623 : END IF
2624 48 : DEALLOCATE (tab)
2625 : END IF
2626 525596 : END SUBROUTINE pair_potential_tab_release
2627 :
2628 0 : END MODULE pair_potential_types
2629 :
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