Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \par History
10 : !> Teodoro Laino [Teo] 11.2005 : Reorganizing the structures to optimize
11 : !> memory management
12 : !> \author CJM
13 : ! **************************************************************************************************
14 : MODULE pair_potential_types
15 :
16 : USE ace_wrapper, ONLY: ace_model_type
17 : USE kinds, ONLY: default_path_length,&
18 : default_string_length,&
19 : dp
20 : USE memory_utilities, ONLY: reallocate
21 : USE splines_types, ONLY: spline_data_p_copy,&
22 : spline_data_p_release,&
23 : spline_data_p_type,&
24 : spline_factor_copy,&
25 : spline_factor_release,&
26 : spline_factor_type
27 : #include "./base/base_uses.f90"
28 :
29 : IMPLICIT NONE
30 :
31 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'pair_potential_types'
32 :
33 : PRIVATE
34 : ! when adding a new nonbonded potential please update also the list_pot
35 : ! used for the linear scaling screening of potential calculation
36 : INTEGER, PUBLIC, PARAMETER :: multi_type = -1, &
37 : nn_type = 0, &
38 : lj_type = 1, &
39 : lj_charmm_type = 2, &
40 : ft_type = 3, &
41 : wl_type = 4, &
42 : gw_type = 5, &
43 : ip_type = 6, &
44 : ea_type = 7, &
45 : b4_type = 8, &
46 : bm_type = 9, &
47 : gp_type = 10, &
48 : tersoff_type = 11, &
49 : ftd_type = 12, &
50 : siepmann_type = 13, &
51 : gal_type = 14, &
52 : nequip_type = 16, &
53 : allegro_type = 17, &
54 : gal21_type = 18, &
55 : tab_type = 19, &
56 : deepmd_type = 20, &
57 : ace_type = 21
58 :
59 : INTEGER, PUBLIC, PARAMETER, DIMENSION(21) :: list_pot = [nn_type, &
60 : lj_type, &
61 : lj_charmm_type, &
62 : ft_type, &
63 : wl_type, &
64 : gw_type, &
65 : ip_type, &
66 : ea_type, &
67 : b4_type, &
68 : bm_type, &
69 : gp_type, &
70 : tersoff_type, &
71 : ftd_type, &
72 : siepmann_type, &
73 : gal_type, &
74 : nequip_type, &
75 : allegro_type, &
76 : gal21_type, &
77 : tab_type, &
78 : deepmd_type, &
79 : ace_type]
80 :
81 : ! Shell model
82 : INTEGER, PUBLIC, PARAMETER :: nosh_nosh = 0, &
83 : nosh_sh = 1, &
84 : sh_sh = 2
85 :
86 : INTEGER, PUBLIC, PARAMETER, DIMENSION(3) :: list_sh_type = [nosh_nosh, nosh_sh, sh_sh]
87 :
88 : ! Single Spline generation info
89 : REAL(KIND=dp), PARAMETER, PUBLIC :: not_initialized = -HUGE(0.0_dp)
90 : INTEGER, PARAMETER, DIMENSION(2), PUBLIC :: do_potential_single_allocation = [lj_type, lj_charmm_type]
91 : INTEGER, PARAMETER, DIMENSION(2), PUBLIC :: no_potential_single_allocation = [-HUGE(0), -HUGE(0)]
92 : INTEGER, DIMENSION(2), PUBLIC :: potential_single_allocation
93 :
94 : PUBLIC :: pair_potential_reallocate
95 :
96 : PUBLIC :: pair_potential_single_copy, &
97 : pair_potential_single_add, &
98 : pair_potential_single_clean, &
99 : pair_potential_single_type
100 :
101 : PUBLIC :: pair_potential_pp_create, &
102 : pair_potential_pp_release, &
103 : pair_potential_pp_type
104 :
105 : PUBLIC :: pair_potential_p_type, &
106 : pair_potential_p_release
107 :
108 : PUBLIC :: ft_pot_type, &
109 : ipbv_pot_type, &
110 : eam_pot_type, &
111 : nequip_pot_type, &
112 : deepmd_pot_type, &
113 : ace_pot_type, &
114 : tersoff_pot_type, &
115 : siepmann_pot_type, &
116 : gal_pot_type, &
117 : gal21_pot_type, &
118 : tab_pot_type
119 :
120 : PUBLIC :: pair_potential_lj_create
121 : PUBLIC :: compare_pot
122 :
123 : ! **************************************************************************************************
124 : TYPE ipbv_pot_type
125 : REAL(KIND=dp), DIMENSION(2:15) :: a = 0.0_dp
126 : REAL(KIND=dp) :: rcore = 0.0_dp
127 : REAL(KIND=dp) :: m = 0.0_dp
128 : REAL(KIND=dp) :: b = 0.0_dp
129 : END TYPE ipbv_pot_type
130 :
131 : ! **************************************************************************************************
132 : TYPE lj_pot_type
133 : REAL(KIND=dp) :: epsilon = 0.0_dp
134 : REAL(KIND=dp) :: sigma6 = 0.0_dp
135 : REAL(KIND=dp) :: sigma12 = 0.0_dp
136 : END TYPE Lj_pot_type
137 :
138 : ! **************************************************************************************************
139 : TYPE ft_pot_type
140 : REAL(KIND=dp) :: A = 0.0_dp
141 : REAL(KIND=dp) :: B = 0.0_dp
142 : REAL(KIND=dp) :: C = 0.0_dp
143 : REAL(KIND=dp) :: D = 0.0_dp
144 : END TYPE ft_pot_type
145 :
146 : ! **************************************************************************************************
147 : TYPE ftd_pot_type
148 : REAL(KIND=dp) :: A = 0.0_dp
149 : REAL(KIND=dp) :: B = 0.0_dp
150 : REAL(KIND=dp) :: C = 0.0_dp
151 : REAL(KIND=dp) :: D = 0.0_dp
152 : REAL(KIND=dp), DIMENSION(2) :: BD = 0.0_dp
153 : END TYPE ftd_pot_type
154 :
155 : ! **************************************************************************************************
156 : TYPE williams_pot_type
157 : REAL(KIND=dp) :: a = 0.0_dp
158 : REAL(KIND=dp) :: b = 0.0_dp
159 : REAL(KIND=dp) :: c = 0.0_dp
160 : END TYPE williams_pot_type
161 :
162 : ! **************************************************************************************************
163 : TYPE goodwin_pot_type
164 : REAL(KIND=dp) :: vr0 = 0.0_dp
165 : REAL(KIND=dp) :: m = 0.0_dp, mc = 0.0_dp
166 : REAL(KIND=dp) :: d = 0.0_dp, dc = 0.0_dp
167 : END TYPE goodwin_pot_type
168 :
169 : ! **************************************************************************************************
170 : TYPE eam_pot_type
171 : CHARACTER(LEN=default_path_length) :: eam_file_name = ""
172 : INTEGER :: npoints = 0
173 : REAL(KIND=dp) :: drar = 0.0_dp, drhoar = 0.0_dp, acutal = 0.0_dp
174 : REAL(KIND=dp), POINTER, DIMENSION(:) :: rho => NULL(), phi => NULL(), frho => NULL(), rhoval => NULL(), rval => NULL()
175 : REAL(KIND=dp), POINTER, DIMENSION(:) :: rhop => NULL(), phip => NULL(), frhop => NULL()
176 : END TYPE eam_pot_type
177 :
178 : ! **************************************************************************************************
179 : TYPE ace_pot_type
180 : CHARACTER(LEN=default_path_length) :: ace_file_name = 'NULL'
181 : INTEGER :: atom_ace_type = 0
182 : TYPE(ace_model_type) :: model = ace_model_type()
183 : END TYPE ace_pot_type
184 :
185 : ! **************************************************************************************************
186 : TYPE deepmd_pot_type
187 : CHARACTER(LEN=default_path_length) :: deepmd_file_name = 'NULL'
188 : INTEGER :: atom_deepmd_type = 0
189 : END TYPE deepmd_pot_type
190 :
191 : ! **************************************************************************************************
192 : TYPE nequip_pot_type
193 : CHARACTER(LEN=default_path_length) :: pot_file_name = 'NULL', &
194 : unit_length = 'NULL', unit_forces = 'NULL', &
195 : unit_energy = 'NULL'
196 : CHARACTER(LEN=100), DIMENSION(:), ALLOCATABLE :: type_names_torch
197 : REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: cutoff_matrix
198 : INTEGER :: num_types = 0
199 : REAL(KIND=dp) :: rcutsq = 0.0_dp, unit_length_val = 1.0_dp, &
200 : unit_forces_val = 1.0_dp, unit_energy_val = 1.0_dp
201 : LOGICAL :: mixed_precision = .FALSE.
202 : END TYPE nequip_pot_type
203 :
204 : ! **************************************************************************************************
205 : TYPE buck4ran_pot_type
206 : REAL(KIND=dp) :: a = 0.0_dp
207 : REAL(KIND=dp) :: b = 0.0_dp
208 : REAL(KIND=dp) :: c = 0.0_dp
209 : REAL(KIND=dp) :: r1 = 0.0_dp
210 : REAL(KIND=dp) :: r2 = 0.0_dp
211 : REAL(KIND=dp) :: r3 = 0.0_dp
212 : INTEGER :: npoly1 = 0, npoly2 = 0
213 : REAL(KIND=dp), DIMENSION(0:10) :: poly1 = 0.0_dp
214 : REAL(KIND=dp), DIMENSION(0:10) :: poly2 = 0.0_dp
215 : END TYPE buck4ran_pot_type
216 :
217 : ! **************************************************************************************************
218 : TYPE buckmorse_pot_type
219 : REAL(KIND=dp) :: f0 = 0.0_dp
220 : REAL(KIND=dp) :: a1 = 0.0_dp
221 : REAL(KIND=dp) :: a2 = 0.0_dp
222 : REAL(KIND=dp) :: b1 = 0.0_dp
223 : REAL(KIND=dp) :: b2 = 0.0_dp
224 : REAL(KIND=dp) :: c = 0.0_dp
225 : REAL(KIND=dp) :: d = 0.0_dp
226 : REAL(KIND=dp) :: r0 = 0.0_dp
227 : REAL(KIND=dp) :: beta = 0.0_dp
228 : END TYPE buckmorse_pot_type
229 :
230 : ! **************************************************************************************************
231 : TYPE gp_pot_type
232 : INTEGER :: myid = 0
233 : CHARACTER(LEN=default_path_length) :: potential = ""
234 : CHARACTER(LEN=default_string_length), &
235 : POINTER, DIMENSION(:) :: parameters => NULL(), units => NULL()
236 : CHARACTER(LEN=default_string_length) :: variables = ""
237 : REAL(KIND=dp), DIMENSION(:), POINTER :: values => NULL()
238 : END TYPE gp_pot_type
239 :
240 : ! **************************************************************************************************
241 : TYPE tersoff_pot_type
242 : ! Get this stuff from the PRB V38, N14 9902 (1988) by Tersoff
243 : REAL(KIND=dp) :: A = 0.0_dp
244 : REAL(KIND=dp) :: B = 0.0_dp
245 : REAL(KIND=dp) :: lambda1 = 0.0_dp
246 : REAL(KIND=dp) :: lambda2 = 0.0_dp
247 : REAL(KIND=dp) :: alpha = 0.0_dp
248 : REAL(KIND=dp) :: beta = 0.0_dp
249 : REAL(KIND=dp) :: n = 0.0_dp
250 : REAL(KIND=dp) :: c = 0.0_dp
251 : REAL(KIND=dp) :: d = 0.0_dp
252 : REAL(KIND=dp) :: h = 0.0_dp
253 : REAL(KIND=dp) :: lambda3 = 0.0_dp
254 : REAL(KIND=dp) :: bigR = 0.0_dp ! Used to be R = Rij + D
255 : REAL(KIND=dp) :: bigD = 0.0_dp ! Used to be D = Rij - D
256 : REAL(KIND=dp) :: rcutsq = 0.0_dp ! Always set to (bigR+bigD)^2
257 : END TYPE tersoff_pot_type
258 :
259 : ! **************************************************************************************************
260 : TYPE siepmann_pot_type
261 : REAL(KIND=dp) :: B = 0.0_dp
262 : REAL(KIND=dp) :: D = 0.0_dp
263 : REAL(KIND=dp) :: E = 0.0_dp
264 : REAL(KIND=dp) :: F = 0.0_dp
265 : REAL(KIND=dp) :: beta = 0.0_dp
266 : REAL(KIND=dp) :: rcutsq = 0.0_dp
267 : LOGICAL :: allow_oh_formation = .FALSE.
268 : LOGICAL :: allow_h3o_formation = .FALSE.
269 : LOGICAL :: allow_o_formation = .FALSE.
270 : END TYPE siepmann_pot_type
271 :
272 : ! **************************************************************************************************
273 : TYPE gal_pot_type
274 : CHARACTER(LEN=2) :: met1 = ""
275 : CHARACTER(LEN=2) :: met2 = ""
276 : REAL(KIND=dp) :: epsilon = 0.0_dp
277 : REAL(KIND=dp) :: bxy = 0.0_dp
278 : REAL(KIND=dp) :: bz = 0.0_dp
279 : REAL(KIND=dp) :: r1 = 0.0_dp
280 : REAL(KIND=dp) :: r2 = 0.0_dp
281 : REAL(KIND=dp) :: a1 = 0.0_dp
282 : REAL(KIND=dp) :: a2 = 0.0_dp
283 : REAL(KIND=dp) :: a3 = 0.0_dp
284 : REAL(KIND=dp) :: a4 = 0.0_dp
285 : REAL(KIND=dp) :: a = 0.0_dp
286 : REAL(KIND=dp) :: b = 0.0_dp
287 : REAL(KIND=dp) :: c = 0.0_dp
288 : REAL(KIND=dp), POINTER, DIMENSION(:) :: gcn => NULL()
289 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: n_vectors
290 : REAL(KIND=dp) :: rcutsq = 0.0_dp
291 : LOGICAL :: express = .FALSE.
292 : END TYPE gal_pot_type
293 :
294 : ! **************************************************************************************************
295 :
296 : TYPE gal21_pot_type
297 : CHARACTER(LEN=2) :: met1 = ""
298 : CHARACTER(LEN=2) :: met2 = ""
299 : REAL(KIND=dp) :: epsilon1 = 0.0_dp
300 : REAL(KIND=dp) :: epsilon2 = 0.0_dp
301 : REAL(KIND=dp) :: epsilon3 = 0.0_dp
302 : REAL(KIND=dp) :: bxy1 = 0.0_dp
303 : REAL(KIND=dp) :: bxy2 = 0.0_dp
304 : REAL(KIND=dp) :: bz1 = 0.0_dp
305 : REAL(KIND=dp) :: bz2 = 0.0_dp
306 : REAL(KIND=dp) :: r1 = 0.0_dp
307 : REAL(KIND=dp) :: r2 = 0.0_dp
308 : REAL(KIND=dp) :: a11 = 0.0_dp
309 : REAL(KIND=dp) :: a12 = 0.0_dp
310 : REAL(KIND=dp) :: a13 = 0.0_dp
311 : REAL(KIND=dp) :: a21 = 0.0_dp
312 : REAL(KIND=dp) :: a22 = 0.0_dp
313 : REAL(KIND=dp) :: a23 = 0.0_dp
314 : REAL(KIND=dp) :: a31 = 0.0_dp
315 : REAL(KIND=dp) :: a32 = 0.0_dp
316 : REAL(KIND=dp) :: a33 = 0.0_dp
317 : REAL(KIND=dp) :: a41 = 0.0_dp
318 : REAL(KIND=dp) :: a42 = 0.0_dp
319 : REAL(KIND=dp) :: a43 = 0.0_dp
320 : REAL(KIND=dp) :: AO1 = 0.0_dp
321 : REAL(KIND=dp) :: AO2 = 0.0_dp
322 : REAL(KIND=dp) :: BO1 = 0.0_dp
323 : REAL(KIND=dp) :: BO2 = 0.0_dp
324 : REAL(KIND=dp) :: c = 0.0_dp
325 : REAL(KIND=dp) :: AH1 = 0.0_dp
326 : REAL(KIND=dp) :: AH2 = 0.0_dp
327 : REAL(KIND=dp) :: BH1 = 0.0_dp
328 : REAL(KIND=dp) :: BH2 = 0.0_dp
329 : REAL(KIND=dp), POINTER, DIMENSION(:) :: gcn => NULL()
330 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: n_vectors
331 : REAL(KIND=dp) :: rcutsq = 0.0_dp
332 : LOGICAL :: express = .FALSE.
333 : END TYPE gal21_pot_type
334 :
335 : ! **************************************************************************************************
336 :
337 : TYPE tab_pot_type
338 : CHARACTER(LEN=default_path_length) :: tabpot_file_name = ""
339 : INTEGER :: npoints = 0, index = 0
340 : REAL(KIND=dp) :: dr = 0.0_dp, rcut = 0.0_dp
341 : REAL(KIND=dp), POINTER, DIMENSION(:) :: r => NULL(), e => NULL(), f => NULL()
342 : END TYPE tab_pot_type
343 :
344 : ! **************************************************************************************************
345 :
346 : TYPE pot_set_type
347 : REAL(KIND=dp) :: rmin = 0.0_dp, rmax = 0.0_dp
348 : TYPE(ipbv_pot_type), POINTER :: ipbv => NULL()
349 : TYPE(gp_pot_type), POINTER :: gp => NULL()
350 : TYPE(lj_pot_type), POINTER :: lj => NULL()
351 : TYPE(ft_pot_type), POINTER :: ft => NULL()
352 : TYPE(williams_pot_type), POINTER :: willis => NULL()
353 : TYPE(goodwin_pot_type), POINTER :: goodwin => NULL()
354 : TYPE(eam_pot_type), POINTER :: eam => NULL()
355 : TYPE(nequip_pot_type), POINTER :: nequip => NULL()
356 : TYPE(ace_pot_type), POINTER :: ace => NULL()
357 : TYPE(deepmd_pot_type), POINTER :: deepmd => NULL()
358 : TYPE(buck4ran_pot_type), POINTER :: buck4r => NULL()
359 : TYPE(buckmorse_pot_type), POINTER :: buckmo => NULL()
360 : TYPE(tersoff_pot_type), POINTER :: tersoff => NULL()
361 : TYPE(siepmann_pot_type), POINTER :: siepmann => NULL()
362 : TYPE(gal_pot_type), POINTER :: gal => NULL()
363 : TYPE(gal21_pot_type), POINTER :: gal21 => NULL()
364 : TYPE(ftd_pot_type), POINTER :: ftd => NULL()
365 : TYPE(tab_pot_type), POINTER :: tab => NULL()
366 : END TYPE pot_set_type
367 :
368 : ! **************************************************************************************************
369 : TYPE pair_potential_single_type
370 : REAL(KIND=dp) :: rcutsq = 0.0_dp
371 : REAL(KIND=dp) :: e_fac = 0.0_dp
372 : REAL(KIND=dp) :: e_fcc = 0.0_dp
373 : REAL(KIND=dp) :: e_fcs = 0.0_dp
374 : REAL(KIND=dp) :: e_fsc = 0.0_dp
375 : REAL(KIND=dp) :: z1 = 0.0_dp
376 : REAL(KIND=dp) :: z2 = 0.0_dp
377 : REAL(KIND=dp), DIMENSION(0:5) :: zbl_poly = 0.0_dp
378 : REAL(KIND=dp), DIMENSION(2) :: zbl_rcut = 0.0_dp
379 : LOGICAL :: undef = .FALSE., & ! non-bonding interaction not defined
380 : no_mb = .FALSE., & ! no many-body potential
381 : no_pp = .FALSE. ! no pair (=two-body) potential
382 : INTEGER :: shell_type = 0
383 : CHARACTER(LEN=default_string_length) :: at1 = ""
384 : CHARACTER(LEN=default_string_length) :: at2 = ""
385 : INTEGER, POINTER, DIMENSION(:) :: TYPE => NULL()
386 : TYPE(pot_set_type), POINTER, DIMENSION(:) :: set => NULL()
387 : TYPE(spline_data_p_type), POINTER, DIMENSION(:) :: pair_spline_data => NULL()
388 : TYPE(spline_factor_type), POINTER :: spl_f => NULL()
389 : END TYPE pair_potential_single_type
390 :
391 : ! **************************************************************************************************
392 : TYPE pair_potential_type
393 : TYPE(pair_potential_single_type), POINTER :: pot => NULL()
394 : END TYPE pair_potential_type
395 :
396 : ! **************************************************************************************************
397 : TYPE pair_potential_p_type
398 : TYPE(pair_potential_type), DIMENSION(:), POINTER :: pot => NULL()
399 : END TYPE pair_potential_p_type
400 :
401 : ! **************************************************************************************************
402 : TYPE pair_potential_pp_type
403 : TYPE(pair_potential_type), DIMENSION(:, :), POINTER :: pot => NULL()
404 : END TYPE pair_potential_pp_type
405 :
406 : CONTAINS
407 :
408 : ! **************************************************************************************************
409 : !> \brief compare two different potentials
410 : !> \param pot1 ...
411 : !> \param pot2 ...
412 : !> \param compare ...
413 : !> \author Teodoro Laino [teo] 05.2006
414 : ! **************************************************************************************************
415 68 : SUBROUTINE compare_pot(pot1, pot2, compare)
416 : TYPE(pair_potential_single_type), POINTER :: pot1, pot2
417 : LOGICAL, INTENT(OUT) :: compare
418 :
419 : INTEGER :: i
420 : LOGICAL :: mycompare
421 :
422 68 : compare = .FALSE.
423 : ! Preliminary checks
424 :
425 68 : CPASSERT(ASSOCIATED(pot1%type))
426 68 : CPASSERT(ASSOCIATED(pot2%type))
427 68 : IF (SIZE(pot1%type) /= SIZE(pot2%type)) RETURN
428 136 : IF (ANY(pot1%type /= pot2%type)) RETURN
429 :
430 : ! Checking the real values of parameters
431 68 : CPASSERT(ASSOCIATED(pot1%set))
432 68 : CPASSERT(ASSOCIATED(pot2%set))
433 136 : DO i = 1, SIZE(pot1%type)
434 68 : mycompare = .FALSE.
435 68 : SELECT CASE (pot1%type(i))
436 : CASE (lj_type, lj_charmm_type)
437 : IF ((pot1%set(i)%lj%epsilon == pot2%set(i)%lj%epsilon) .AND. &
438 0 : (pot1%set(i)%lj%sigma6 == pot2%set(i)%lj%sigma6) .AND. &
439 0 : (pot1%set(i)%lj%sigma12 == pot2%set(i)%lj%sigma12)) mycompare = .TRUE.
440 : CASE (wl_type)
441 : IF ((pot1%set(i)%willis%a == pot2%set(i)%willis%a) .AND. &
442 0 : (pot1%set(i)%willis%b == pot2%set(i)%willis%b) .AND. &
443 0 : (pot1%set(i)%willis%c == pot2%set(i)%willis%c)) mycompare = .TRUE.
444 : CASE (gw_type)
445 : IF ((pot1%set(i)%goodwin%vr0 == pot2%set(i)%goodwin%vr0) .AND. &
446 : (pot1%set(i)%goodwin%m == pot2%set(i)%goodwin%m) .AND. &
447 : (pot1%set(i)%goodwin%mc == pot2%set(i)%goodwin%mc) .AND. &
448 0 : (pot1%set(i)%goodwin%d == pot2%set(i)%goodwin%d) .AND. &
449 0 : (pot1%set(i)%goodwin%dc == pot2%set(i)%goodwin%dc)) mycompare = .TRUE.
450 : CASE (ea_type)
451 : ! Compare only if EAM have the same number of points
452 20 : IF (pot1%set(i)%eam%npoints == pot2%set(i)%eam%npoints) THEN
453 : IF ((pot1%set(i)%eam%drar == pot2%set(i)%eam%drar) .AND. &
454 : (pot1%set(i)%eam%drhoar == pot2%set(i)%eam%drhoar) .AND. &
455 : (pot1%set(i)%eam%acutal == pot2%set(i)%eam%acutal) .AND. &
456 : (SUM(ABS(pot1%set(i)%eam%rho - pot2%set(i)%eam%rho)) == 0.0_dp) .AND. &
457 : (SUM(ABS(pot1%set(i)%eam%phi - pot2%set(i)%eam%phi)) == 0.0_dp) .AND. &
458 : (SUM(ABS(pot1%set(i)%eam%frho - pot2%set(i)%eam%frho)) == 0.0_dp) .AND. &
459 : (SUM(ABS(pot1%set(i)%eam%rhoval - pot2%set(i)%eam%rhoval)) == 0.0_dp) .AND. &
460 : (SUM(ABS(pot1%set(i)%eam%rval - pot2%set(i)%eam%rval)) == 0.0_dp) .AND. &
461 : (SUM(ABS(pot1%set(i)%eam%rhop - pot2%set(i)%eam%rhop)) == 0.0_dp) .AND. &
462 512020 : (SUM(ABS(pot1%set(i)%eam%phip - pot2%set(i)%eam%phip)) == 0.0_dp) .AND. &
463 16 : (SUM(ABS(pot1%set(i)%eam%frhop - pot2%set(i)%eam%frhop)) == 0.0_dp)) mycompare = .TRUE.
464 : END IF
465 : CASE (ace_type)
466 0 : IF ((pot1%set(i)%ace%ace_file_name == pot2%set(i)%ace%ace_file_name) .AND. &
467 0 : (pot1%set(i)%ace%atom_ace_type == pot2%set(i)%ace%atom_ace_type)) mycompare = .TRUE.
468 : CASE (deepmd_type)
469 0 : IF ((pot1%set(i)%deepmd%deepmd_file_name == pot2%set(i)%deepmd%deepmd_file_name) .AND. &
470 0 : (pot1%set(i)%deepmd%atom_deepmd_type == pot2%set(i)%deepmd%atom_deepmd_type)) mycompare = .TRUE.
471 : CASE (nequip_type, allegro_type)
472 : IF ((pot1%set(i)%nequip%pot_file_name == pot2%set(i)%nequip%pot_file_name) .AND. &
473 : (pot1%set(i)%nequip%unit_length == pot2%set(i)%nequip%unit_length) .AND. &
474 0 : (pot1%set(i)%nequip%unit_forces == pot2%set(i)%nequip%unit_forces) .AND. &
475 0 : (pot1%set(i)%nequip%unit_energy == pot2%set(i)%nequip%unit_energy)) mycompare = .TRUE.
476 : CASE (ft_type)
477 : IF ((pot1%set(i)%ft%A == pot2%set(i)%ft%A) .AND. &
478 : (pot1%set(i)%ft%B == pot2%set(i)%ft%B) .AND. &
479 0 : (pot1%set(i)%ft%C == pot2%set(i)%ft%C) .AND. &
480 0 : (pot1%set(i)%ft%D == pot2%set(i)%ft%D)) mycompare = .TRUE.
481 : CASE (ftd_type)
482 : IF ((pot1%set(i)%ftd%A == pot2%set(i)%ftd%A) .AND. &
483 : (pot1%set(i)%ftd%B == pot2%set(i)%ftd%B) .AND. &
484 : (pot1%set(i)%ftd%C == pot2%set(i)%ftd%C) .AND. &
485 0 : (pot1%set(i)%ftd%D == pot2%set(i)%ftd%D) .AND. &
486 0 : (ALL(pot1%set(i)%ftd%BD(:) == pot2%set(i)%ftd%BD(:)))) mycompare = .TRUE.
487 : CASE (ip_type)
488 : IF ((SUM(ABS(pot1%set(i)%ipbv%a - pot2%set(i)%ipbv%a)) == 0.0_dp) .AND. &
489 : (pot1%set(i)%ipbv%rcore == pot2%set(i)%ipbv%rcore) .AND. &
490 720 : (pot1%set(i)%ipbv%m == pot2%set(i)%ipbv%m) .AND. &
491 16 : (pot1%set(i)%ipbv%b == pot2%set(i)%ipbv%b)) mycompare = .TRUE.
492 : CASE (tersoff_type)
493 : IF ((pot1%set(i)%tersoff%A == pot2%set(i)%tersoff%A) .AND. &
494 : (pot1%set(i)%tersoff%B == pot2%set(i)%tersoff%B) .AND. &
495 : (pot1%set(i)%tersoff%lambda1 == pot2%set(i)%tersoff%lambda1) .AND. &
496 : (pot1%set(i)%tersoff%lambda2 == pot2%set(i)%tersoff%lambda2) .AND. &
497 : (pot1%set(i)%tersoff%alpha == pot2%set(i)%tersoff%alpha) .AND. &
498 : (pot1%set(i)%tersoff%beta == pot2%set(i)%tersoff%beta) .AND. &
499 : (pot1%set(i)%tersoff%n == pot2%set(i)%tersoff%n) .AND. &
500 : (pot1%set(i)%tersoff%c == pot2%set(i)%tersoff%c) .AND. &
501 : (pot1%set(i)%tersoff%d == pot2%set(i)%tersoff%d) .AND. &
502 : (pot1%set(i)%tersoff%h == pot2%set(i)%tersoff%h) .AND. &
503 : (pot1%set(i)%tersoff%lambda3 == pot2%set(i)%tersoff%lambda3) .AND. &
504 : (pot1%set(i)%tersoff%rcutsq == pot2%set(i)%tersoff%rcutsq) .AND. &
505 0 : (pot1%set(i)%tersoff%bigR == pot2%set(i)%tersoff%bigR) .AND. &
506 0 : (pot1%set(i)%tersoff%bigD == pot2%set(i)%tersoff%bigD)) mycompare = .TRUE.
507 : CASE (siepmann_type)
508 : IF ((pot1%set(i)%siepmann%B == pot2%set(i)%siepmann%B) .AND. &
509 : (pot1%set(i)%siepmann%D == pot2%set(i)%siepmann%D) .AND. &
510 : (pot1%set(i)%siepmann%E == pot2%set(i)%siepmann%E) .AND. &
511 : (pot1%set(i)%siepmann%F == pot2%set(i)%siepmann%F) .AND. &
512 : (pot1%set(i)%siepmann%beta == pot2%set(i)%siepmann%beta) .AND. &
513 : (pot1%set(i)%siepmann%rcutsq == pot2%set(i)%siepmann%rcutsq) .AND. &
514 : (pot1%set(i)%siepmann%allow_oh_formation .EQV. &
515 : pot2%set(i)%siepmann%allow_oh_formation) .AND. &
516 : (pot1%set(i)%siepmann%allow_o_formation .EQV. &
517 0 : pot2%set(i)%siepmann%allow_o_formation) .AND. &
518 : (pot1%set(i)%siepmann%allow_h3o_formation .EQV. &
519 0 : pot2%set(i)%siepmann%allow_h3o_formation)) mycompare = .TRUE.
520 : CASE (gal_type)
521 : IF ((pot1%set(i)%gal%epsilon == pot2%set(i)%gal%epsilon) .AND. &
522 : (pot1%set(i)%gal%bxy == pot2%set(i)%gal%bxy) .AND. &
523 : (pot1%set(i)%gal%bz == pot2%set(i)%gal%bz) .AND. &
524 : (pot1%set(i)%gal%r1 == pot2%set(i)%gal%r1) .AND. &
525 : (pot1%set(i)%gal%r2 == pot2%set(i)%gal%r2) .AND. &
526 : (pot1%set(i)%gal%a1 == pot2%set(i)%gal%a1) .AND. &
527 : (pot1%set(i)%gal%a2 == pot2%set(i)%gal%a2) .AND. &
528 : (pot1%set(i)%gal%a3 == pot2%set(i)%gal%a3) .AND. &
529 : (pot1%set(i)%gal%a4 == pot2%set(i)%gal%a4) .AND. &
530 : (pot1%set(i)%gal%a == pot2%set(i)%gal%a) .AND. &
531 : (pot1%set(i)%gal%b == pot2%set(i)%gal%b) .AND. &
532 : (pot1%set(i)%gal%c == pot2%set(i)%gal%c) .AND. &
533 : (pot1%set(i)%gal%express .EQV. &
534 0 : pot2%set(i)%gal%express) .AND. &
535 0 : (pot1%set(i)%gal%rcutsq == pot2%set(i)%gal%rcutsq)) mycompare = .TRUE.
536 : CASE (gal21_type)
537 : IF ((pot1%set(i)%gal21%epsilon1 == pot2%set(i)%gal21%epsilon1) .AND. &
538 : (pot1%set(i)%gal21%epsilon2 == pot2%set(i)%gal21%epsilon2) .AND. &
539 : (pot1%set(i)%gal21%epsilon3 == pot2%set(i)%gal21%epsilon3) .AND. &
540 : (pot1%set(i)%gal21%bxy1 == pot2%set(i)%gal21%bxy1) .AND. &
541 : (pot1%set(i)%gal21%bxy2 == pot2%set(i)%gal21%bxy1) .AND. &
542 : (pot1%set(i)%gal21%bz1 == pot2%set(i)%gal21%bz1) .AND. &
543 : (pot1%set(i)%gal21%bz2 == pot2%set(i)%gal21%bz2) .AND. &
544 : (pot1%set(i)%gal21%r1 == pot2%set(i)%gal21%r1) .AND. &
545 : (pot1%set(i)%gal21%r2 == pot2%set(i)%gal21%r2) .AND. &
546 : (pot1%set(i)%gal21%a11 == pot2%set(i)%gal21%a11) .AND. &
547 : (pot1%set(i)%gal21%a12 == pot2%set(i)%gal21%a12) .AND. &
548 : (pot1%set(i)%gal21%a13 == pot2%set(i)%gal21%a13) .AND. &
549 : (pot1%set(i)%gal21%a21 == pot2%set(i)%gal21%a21) .AND. &
550 : (pot1%set(i)%gal21%a22 == pot2%set(i)%gal21%a22) .AND. &
551 : (pot1%set(i)%gal21%a23 == pot2%set(i)%gal21%a23) .AND. &
552 : (pot1%set(i)%gal21%a31 == pot2%set(i)%gal21%a31) .AND. &
553 : (pot1%set(i)%gal21%a32 == pot2%set(i)%gal21%a32) .AND. &
554 : (pot1%set(i)%gal21%a33 == pot2%set(i)%gal21%a33) .AND. &
555 : (pot1%set(i)%gal21%a41 == pot2%set(i)%gal21%a41) .AND. &
556 : (pot1%set(i)%gal21%a42 == pot2%set(i)%gal21%a42) .AND. &
557 : (pot1%set(i)%gal21%a43 == pot2%set(i)%gal21%a43) .AND. &
558 : (pot1%set(i)%gal21%AO1 == pot2%set(i)%gal21%AO1) .AND. &
559 : (pot1%set(i)%gal21%AO2 == pot2%set(i)%gal21%AO2) .AND. &
560 : (pot1%set(i)%gal21%BO1 == pot2%set(i)%gal21%BO1) .AND. &
561 : (pot1%set(i)%gal21%BO2 == pot2%set(i)%gal21%BO2) .AND. &
562 : (pot1%set(i)%gal21%c == pot2%set(i)%gal21%c) .AND. &
563 : (pot1%set(i)%gal21%AH1 == pot2%set(i)%gal21%AH1) .AND. &
564 : (pot1%set(i)%gal21%AH2 == pot2%set(i)%gal21%AH2) .AND. &
565 : (pot1%set(i)%gal21%BH1 == pot2%set(i)%gal21%BH1) .AND. &
566 : (pot1%set(i)%gal21%BH2 == pot2%set(i)%gal21%BH2) .AND. &
567 : (pot1%set(i)%gal21%express .EQV. &
568 0 : pot2%set(i)%gal21%express) .AND. &
569 68 : (pot1%set(i)%gal21%rcutsq == pot2%set(i)%gal21%rcutsq)) mycompare = .TRUE.
570 :
571 : END SELECT
572 : mycompare = mycompare .AND. &
573 68 : (pot1%set(i)%rmin == pot2%set(i)%rmin) .AND. (pot1%set(i)%rmax == pot2%set(i)%rmax)
574 68 : IF ((mycompare) .AND. (i == 1)) compare = .TRUE.
575 172 : compare = compare .AND. mycompare
576 : END DO
577 :
578 : END SUBROUTINE compare_pot
579 :
580 : ! **************************************************************************************************
581 : !> \brief Creates the potential parameter type
582 : !> \param potparm ...
583 : !> \param nset ...
584 : !> \author Teodoro Laino [teo] 11.2005
585 : ! **************************************************************************************************
586 525710 : SUBROUTINE pair_potential_single_create(potparm, nset)
587 : TYPE(pair_potential_single_type), POINTER :: potparm
588 : INTEGER, INTENT(IN), OPTIONAL :: nset
589 :
590 : INTEGER :: i, lnset
591 :
592 525710 : CPASSERT(.NOT. ASSOCIATED(potparm))
593 5782810 : ALLOCATE (potparm)
594 525710 : lnset = 1
595 525710 : IF (PRESENT(nset)) lnset = nset
596 : ! Standard allocation to size 1
597 1577130 : ALLOCATE (potparm%type(lnset))
598 2102848 : ALLOCATE (potparm%set(lnset))
599 : NULLIFY (potparm%spl_f, &
600 525710 : potparm%pair_spline_data)
601 1051428 : DO i = 1, lnset
602 525718 : potparm%set(i)%rmin = not_initialized
603 525718 : potparm%set(i)%rmax = not_initialized
604 : NULLIFY (potparm%set(i)%ipbv, &
605 525718 : potparm%set(i)%lj, &
606 525718 : potparm%set(i)%gp, &
607 525718 : potparm%set(i)%ft, &
608 525718 : potparm%set(i)%willis, &
609 525718 : potparm%set(i)%goodwin, &
610 525718 : potparm%set(i)%eam, &
611 525718 : potparm%set(i)%nequip, &
612 525718 : potparm%set(i)%ace, &
613 525718 : potparm%set(i)%deepmd, &
614 525718 : potparm%set(i)%buck4r, &
615 525718 : potparm%set(i)%buckmo, &
616 525718 : potparm%set(i)%tersoff, &
617 525718 : potparm%set(i)%siepmann, &
618 525718 : potparm%set(i)%gal, &
619 525718 : potparm%set(i)%gal21, &
620 525718 : potparm%set(i)%ftd, &
621 1051428 : potparm%set(i)%tab)
622 : END DO
623 525710 : CALL pair_potential_single_clean(potparm)
624 525710 : END SUBROUTINE pair_potential_single_create
625 :
626 : ! **************************************************************************************************
627 : !> \brief Cleans the potential parameter type
628 : !> \param potparm ...
629 : !> \author unknown
630 : ! **************************************************************************************************
631 569985 : SUBROUTINE pair_potential_single_clean(potparm)
632 : TYPE(pair_potential_single_type), POINTER :: potparm
633 :
634 : INTEGER :: i
635 :
636 1139978 : potparm%type = nn_type
637 569985 : potparm%shell_type = nosh_nosh
638 569985 : potparm%undef = .TRUE.
639 569985 : potparm%no_pp = .FALSE.
640 569985 : potparm%no_mb = .FALSE.
641 569985 : potparm%at1 = 'NULL'
642 569985 : potparm%at2 = 'NULL'
643 569985 : potparm%rcutsq = 0.0_dp
644 569985 : IF (ASSOCIATED(potparm%pair_spline_data)) &
645 0 : CALL spline_data_p_release(potparm%pair_spline_data)
646 569985 : IF (ASSOCIATED(potparm%spl_f)) &
647 0 : CALL spline_factor_release(potparm%spl_f)
648 :
649 1139978 : DO i = 1, SIZE(potparm%type)
650 569993 : potparm%set(i)%rmin = not_initialized
651 569993 : potparm%set(i)%rmax = not_initialized
652 569993 : CALL pair_potential_lj_clean(potparm%set(i)%lj)
653 569993 : CALL pair_potential_williams_clean(potparm%set(i)%willis)
654 569993 : CALL pair_potential_goodwin_clean(potparm%set(i)%goodwin)
655 569993 : CALL pair_potential_eam_clean(potparm%set(i)%eam)
656 569993 : CALL pair_potential_nequip_clean(potparm%set(i)%nequip)
657 569993 : CALL pair_potential_ace_clean(potparm%set(i)%ace)
658 569993 : CALL pair_potential_deepmd_clean(potparm%set(i)%deepmd)
659 569993 : CALL pair_potential_buck4r_clean(potparm%set(i)%buck4r)
660 569993 : CALL pair_potential_buckmo_clean(potparm%set(i)%buckmo)
661 569993 : CALL pair_potential_bmhft_clean(potparm%set(i)%ft)
662 569993 : CALL pair_potential_bmhftd_clean(potparm%set(i)%ftd)
663 569993 : CALL pair_potential_ipbv_clean(potparm%set(i)%ipbv)
664 569993 : CALL pair_potential_gp_clean(potparm%set(i)%gp)
665 569993 : CALL pair_potential_tersoff_clean(potparm%set(i)%tersoff)
666 569993 : CALL pair_potential_siepmann_clean(potparm%set(i)%siepmann)
667 569993 : CALL pair_potential_gal_clean(potparm%set(i)%gal)
668 569993 : CALL pair_potential_gal21_clean(potparm%set(i)%gal21)
669 1139978 : CALL pair_potential_tab_clean(potparm%set(i)%tab)
670 : END DO
671 569985 : END SUBROUTINE pair_potential_single_clean
672 :
673 : ! **************************************************************************************************
674 : !> \brief Copy two potential parameter type
675 : !> \param potparm_source ...
676 : !> \param potparm_dest ...
677 : !> \author Teodoro Laino [teo] 11.2005
678 : ! **************************************************************************************************
679 12484 : SUBROUTINE pair_potential_single_copy(potparm_source, potparm_dest)
680 : TYPE(pair_potential_single_type), POINTER :: potparm_source, potparm_dest
681 :
682 : INTEGER :: i
683 :
684 12484 : CPASSERT(ASSOCIATED(potparm_source))
685 12484 : IF (.NOT. ASSOCIATED(potparm_dest)) THEN
686 8 : CALL pair_potential_single_create(potparm_dest, SIZE(potparm_source%type))
687 : ELSE
688 12476 : CALL pair_potential_single_clean(potparm_dest)
689 : END IF
690 49936 : potparm_dest%type = potparm_source%type
691 12484 : potparm_dest%shell_type = potparm_source%shell_type
692 12484 : potparm_dest%undef = potparm_source%undef
693 12484 : potparm_dest%no_mb = potparm_source%no_mb
694 12484 : potparm_dest%no_pp = potparm_source%no_pp
695 12484 : potparm_dest%at1 = potparm_source%at1
696 12484 : potparm_dest%at2 = potparm_source%at2
697 12484 : potparm_dest%rcutsq = potparm_source%rcutsq
698 12484 : IF (ASSOCIATED(potparm_source%pair_spline_data)) THEN
699 0 : CALL spline_data_p_copy(potparm_source%pair_spline_data, potparm_dest%pair_spline_data)
700 : END IF
701 :
702 12484 : IF (ASSOCIATED(potparm_source%spl_f)) THEN
703 0 : CALL spline_factor_copy(potparm_source%spl_f, potparm_dest%spl_f)
704 : END IF
705 :
706 24968 : DO i = 1, SIZE(potparm_source%type)
707 12484 : potparm_dest%set(i)%rmin = potparm_source%set(i)%rmin
708 12484 : potparm_dest%set(i)%rmax = potparm_source%set(i)%rmax
709 12484 : CALL pair_potential_lj_copy(potparm_source%set(i)%lj, potparm_dest%set(i)%lj)
710 12484 : CALL pair_potential_williams_copy(potparm_source%set(i)%willis, potparm_dest%set(i)%willis)
711 12484 : CALL pair_potential_goodwin_copy(potparm_source%set(i)%goodwin, potparm_dest%set(i)%goodwin)
712 12484 : CALL pair_potential_eam_copy(potparm_source%set(i)%eam, potparm_dest%set(i)%eam)
713 12484 : CALL pair_potential_nequip_copy(potparm_source%set(i)%nequip, potparm_dest%set(i)%nequip)
714 12484 : CALL pair_potential_ace_copy(potparm_source%set(i)%ace, potparm_dest%set(i)%ace)
715 12484 : CALL pair_potential_deepmd_copy(potparm_source%set(i)%deepmd, potparm_dest%set(i)%deepmd)
716 12484 : CALL pair_potential_bmhft_copy(potparm_source%set(i)%ft, potparm_dest%set(i)%ft)
717 12484 : CALL pair_potential_bmhftd_copy(potparm_source%set(i)%ftd, potparm_dest%set(i)%ftd)
718 12484 : CALL pair_potential_ipbv_copy(potparm_source%set(i)%ipbv, potparm_dest%set(i)%ipbv)
719 12484 : CALL pair_potential_buck4r_copy(potparm_source%set(i)%buck4r, potparm_dest%set(i)%buck4r)
720 12484 : CALL pair_potential_buckmo_copy(potparm_source%set(i)%buckmo, potparm_dest%set(i)%buckmo)
721 12484 : CALL pair_potential_gp_copy(potparm_source%set(i)%gp, potparm_dest%set(i)%gp)
722 12484 : CALL pair_potential_tersoff_copy(potparm_source%set(i)%tersoff, potparm_dest%set(i)%tersoff)
723 12484 : CALL pair_potential_siepmann_copy(potparm_source%set(i)%siepmann, potparm_dest%set(i)%siepmann)
724 12484 : CALL pair_potential_gal_copy(potparm_source%set(i)%gal, potparm_dest%set(i)%gal)
725 12484 : CALL pair_potential_gal21_copy(potparm_source%set(i)%gal21, potparm_dest%set(i)%gal21)
726 24968 : CALL pair_potential_tab_copy(potparm_source%set(i)%tab, potparm_dest%set(i)%tab)
727 : END DO
728 12484 : END SUBROUTINE pair_potential_single_copy
729 :
730 : ! **************************************************************************************************
731 : !> \brief Add potential parameter type to an existing potential parameter type
732 : !> Used in case of multiple_potential definition
733 : !> \param potparm_source ...
734 : !> \param potparm_dest ...
735 : !> \author Teodoro Laino [teo] 11.2005
736 : ! **************************************************************************************************
737 38 : SUBROUTINE pair_potential_single_add(potparm_source, potparm_dest)
738 : TYPE(pair_potential_single_type), POINTER :: potparm_source, potparm_dest
739 :
740 : INTEGER :: i, j, size_dest, size_source
741 : LOGICAL :: allocate_new, check
742 : TYPE(pair_potential_single_type), POINTER :: potparm_tmp
743 :
744 38 : CPASSERT(ASSOCIATED(potparm_source))
745 : ! At this level we expect all splines types
746 : ! be not allocated.. No sense add splines at this level.. in case fail!
747 : check = (.NOT. ASSOCIATED(potparm_source%pair_spline_data)) .AND. &
748 38 : (.NOT. ASSOCIATED(potparm_source%spl_f))
749 0 : CPASSERT(check)
750 : check = (.NOT. ASSOCIATED(potparm_dest%pair_spline_data)) .AND. &
751 38 : (.NOT. ASSOCIATED(potparm_dest%spl_f))
752 0 : CPASSERT(check)
753 : ! Increase the size of the destination potparm (in case) and copy the new data
754 38 : size_source = SIZE(potparm_source%type)
755 38 : allocate_new = .NOT. ASSOCIATED(potparm_dest)
756 38 : IF (.NOT. allocate_new) THEN
757 38 : size_dest = SIZE(potparm_dest%type)
758 38 : IF (size_dest == 1) THEN
759 : check = (ASSOCIATED(potparm_dest%set(1)%lj)) .OR. &
760 : (ASSOCIATED(potparm_dest%set(1)%willis)) .OR. &
761 : (ASSOCIATED(potparm_dest%set(1)%goodwin)) .OR. &
762 : (ASSOCIATED(potparm_dest%set(1)%eam)) .OR. &
763 : (ASSOCIATED(potparm_dest%set(1)%nequip)) .OR. &
764 : (ASSOCIATED(potparm_dest%set(1)%ace)) .OR. &
765 : (ASSOCIATED(potparm_dest%set(1)%deepmd)) .OR. &
766 : (ASSOCIATED(potparm_dest%set(1)%ft)) .OR. &
767 : (ASSOCIATED(potparm_dest%set(1)%ftd)) .OR. &
768 : (ASSOCIATED(potparm_dest%set(1)%ipbv)) .OR. &
769 : (ASSOCIATED(potparm_dest%set(1)%buck4r)) .OR. &
770 : (ASSOCIATED(potparm_dest%set(1)%buckmo)) .OR. &
771 : (ASSOCIATED(potparm_dest%set(1)%gp)) .OR. &
772 : (ASSOCIATED(potparm_dest%set(1)%tersoff)) .OR. &
773 : (ASSOCIATED(potparm_dest%set(1)%siepmann)) .OR. &
774 : (ASSOCIATED(potparm_dest%set(1)%gal)) .OR. &
775 : (ASSOCIATED(potparm_dest%set(1)%gal)) .OR. &
776 38 : (ASSOCIATED(potparm_dest%set(1)%tab))
777 : IF (.NOT. check) THEN
778 30 : allocate_new = .TRUE.
779 30 : CALL pair_potential_single_release(potparm_dest)
780 : END IF
781 : END IF
782 : END IF
783 8 : IF (allocate_new) THEN
784 30 : size_dest = 0
785 30 : CALL pair_potential_single_create(potparm_dest, size_source)
786 30 : potparm_dest%shell_type = potparm_source%shell_type
787 30 : potparm_dest%undef = potparm_source%undef
788 30 : potparm_dest%no_mb = potparm_source%no_mb
789 30 : potparm_dest%no_pp = potparm_source%no_pp
790 30 : potparm_dest%at1 = potparm_source%at1
791 30 : potparm_dest%at2 = potparm_source%at2
792 30 : potparm_dest%rcutsq = potparm_source%rcutsq
793 : ELSE
794 8 : size_dest = SIZE(potparm_dest%type)
795 8 : NULLIFY (potparm_tmp)
796 8 : CALL pair_potential_single_copy(potparm_dest, potparm_tmp)
797 8 : CALL pair_potential_single_release(potparm_dest)
798 8 : CALL pair_potential_single_create(potparm_dest, size_dest + size_source)
799 : ! Copy back original informations..
800 8 : potparm_dest%shell_type = potparm_tmp%shell_type
801 8 : potparm_dest%undef = potparm_tmp%undef
802 8 : potparm_dest%no_mb = potparm_tmp%no_mb
803 8 : potparm_dest%no_pp = potparm_tmp%no_pp
804 8 : potparm_dest%at1 = potparm_tmp%at1
805 8 : potparm_dest%at2 = potparm_tmp%at2
806 8 : potparm_dest%rcutsq = potparm_tmp%rcutsq
807 16 : DO i = 1, size_dest
808 8 : potparm_dest%type(i) = potparm_tmp%type(i)
809 8 : potparm_dest%set(i)%rmin = potparm_tmp%set(i)%rmin
810 8 : potparm_dest%set(i)%rmax = potparm_tmp%set(i)%rmax
811 8 : CALL pair_potential_lj_copy(potparm_tmp%set(i)%lj, potparm_dest%set(i)%lj)
812 8 : CALL pair_potential_williams_copy(potparm_tmp%set(i)%willis, potparm_dest%set(i)%willis)
813 8 : CALL pair_potential_goodwin_copy(potparm_tmp%set(i)%goodwin, potparm_dest%set(i)%goodwin)
814 8 : CALL pair_potential_eam_copy(potparm_tmp%set(i)%eam, potparm_dest%set(i)%eam)
815 8 : CALL pair_potential_nequip_copy(potparm_tmp%set(i)%nequip, potparm_dest%set(i)%nequip)
816 8 : CALL pair_potential_ace_copy(potparm_tmp%set(i)%ace, potparm_dest%set(i)%ace)
817 8 : CALL pair_potential_deepmd_copy(potparm_tmp%set(i)%deepmd, potparm_dest%set(i)%deepmd)
818 8 : CALL pair_potential_bmhft_copy(potparm_tmp%set(i)%ft, potparm_dest%set(i)%ft)
819 8 : CALL pair_potential_bmhftd_copy(potparm_tmp%set(i)%ftd, potparm_dest%set(i)%ftd)
820 8 : CALL pair_potential_ipbv_copy(potparm_tmp%set(i)%ipbv, potparm_dest%set(i)%ipbv)
821 8 : CALL pair_potential_buck4r_copy(potparm_tmp%set(i)%buck4r, potparm_dest%set(i)%buck4r)
822 8 : CALL pair_potential_buckmo_copy(potparm_tmp%set(i)%buckmo, potparm_dest%set(i)%buckmo)
823 8 : CALL pair_potential_gp_copy(potparm_tmp%set(i)%gp, potparm_dest%set(i)%gp)
824 8 : CALL pair_potential_tersoff_copy(potparm_tmp%set(i)%tersoff, potparm_dest%set(i)%tersoff)
825 8 : CALL pair_potential_siepmann_copy(potparm_tmp%set(i)%siepmann, potparm_dest%set(i)%siepmann)
826 8 : CALL pair_potential_gal_copy(potparm_tmp%set(i)%gal, potparm_dest%set(i)%gal)
827 8 : CALL pair_potential_gal21_copy(potparm_tmp%set(i)%gal21, potparm_dest%set(i)%gal21)
828 16 : CALL pair_potential_tab_copy(potparm_tmp%set(i)%tab, potparm_dest%set(i)%tab)
829 : END DO
830 8 : CALL pair_potential_single_release(potparm_tmp)
831 : END IF
832 : ! Further check with main option with source and dest (already filled with few informations)
833 : check = (potparm_dest%shell_type == potparm_source%shell_type) .AND. &
834 : (potparm_dest%undef .EQV. potparm_source%undef) .AND. &
835 : (potparm_dest%no_mb .EQV. potparm_source%no_mb) .AND. &
836 : (potparm_dest%no_pp .EQV. potparm_source%no_pp) .AND. &
837 : (potparm_dest%at1 == potparm_source%at1) .AND. &
838 : (potparm_dest%at2 == potparm_source%at2) .AND. &
839 38 : (potparm_dest%rcutsq == potparm_source%rcutsq)
840 0 : CPASSERT(check)
841 : ! Now copy the new pair_potential type
842 76 : DO i = size_dest + 1, size_dest + size_source
843 38 : j = i - size_dest
844 38 : potparm_dest%type(i) = potparm_source%type(j)
845 38 : potparm_dest%set(i)%rmin = potparm_source%set(j)%rmin
846 38 : potparm_dest%set(i)%rmax = potparm_source%set(j)%rmax
847 38 : CALL pair_potential_lj_copy(potparm_source%set(j)%lj, potparm_dest%set(i)%lj)
848 38 : CALL pair_potential_williams_copy(potparm_source%set(j)%willis, potparm_dest%set(i)%willis)
849 38 : CALL pair_potential_goodwin_copy(potparm_source%set(j)%goodwin, potparm_dest%set(i)%goodwin)
850 38 : CALL pair_potential_eam_copy(potparm_source%set(j)%eam, potparm_dest%set(i)%eam)
851 38 : CALL pair_potential_nequip_copy(potparm_source%set(j)%nequip, potparm_dest%set(i)%nequip)
852 38 : CALL pair_potential_ace_copy(potparm_source%set(j)%ace, potparm_dest%set(i)%ace)
853 38 : CALL pair_potential_deepmd_copy(potparm_source%set(j)%deepmd, potparm_dest%set(i)%deepmd)
854 38 : CALL pair_potential_bmhft_copy(potparm_source%set(j)%ft, potparm_dest%set(i)%ft)
855 38 : CALL pair_potential_bmhftd_copy(potparm_source%set(j)%ftd, potparm_dest%set(i)%ftd)
856 38 : CALL pair_potential_ipbv_copy(potparm_source%set(j)%ipbv, potparm_dest%set(i)%ipbv)
857 38 : CALL pair_potential_buck4r_copy(potparm_source%set(j)%buck4r, potparm_dest%set(i)%buck4r)
858 38 : CALL pair_potential_buckmo_copy(potparm_source%set(j)%buckmo, potparm_dest%set(i)%buckmo)
859 38 : CALL pair_potential_gp_copy(potparm_source%set(j)%gp, potparm_dest%set(i)%gp)
860 38 : CALL pair_potential_tersoff_copy(potparm_source%set(j)%tersoff, potparm_dest%set(i)%tersoff)
861 38 : CALL pair_potential_siepmann_copy(potparm_source%set(j)%siepmann, potparm_dest%set(i)%siepmann)
862 38 : CALL pair_potential_gal_copy(potparm_source%set(j)%gal, potparm_dest%set(i)%gal)
863 38 : CALL pair_potential_gal21_copy(potparm_source%set(j)%gal21, potparm_dest%set(i)%gal21)
864 76 : CALL pair_potential_tab_copy(potparm_source%set(j)%tab, potparm_dest%set(i)%tab)
865 : END DO
866 38 : END SUBROUTINE pair_potential_single_add
867 :
868 : ! **************************************************************************************************
869 : !> \brief Release Data-structure that constains potential parameters of a single pair
870 : !> \param potparm ...
871 : !> \author Teodoro Laino [Teo] 11.2005
872 : ! **************************************************************************************************
873 525710 : SUBROUTINE pair_potential_single_release(potparm)
874 : TYPE(pair_potential_single_type), POINTER :: potparm
875 :
876 : INTEGER :: i
877 :
878 525710 : CPASSERT(ASSOCIATED(potparm))
879 525710 : CALL spline_data_p_release(potparm%pair_spline_data)
880 525710 : CALL spline_factor_release(potparm%spl_f)
881 1051428 : DO i = 1, SIZE(potparm%type)
882 525718 : CALL pair_potential_ipbv_release(potparm%set(i)%ipbv)
883 525718 : CALL pair_potential_lj_release(potparm%set(i)%lj)
884 525718 : CALL pair_potential_bmhft_release(potparm%set(i)%ft)
885 525718 : CALL pair_potential_bmhftd_release(potparm%set(i)%ftd)
886 525718 : CALL pair_potential_williams_release(potparm%set(i)%willis)
887 525718 : CALL pair_potential_goodwin_release(potparm%set(i)%goodwin)
888 525718 : CALL pair_potential_eam_release(potparm%set(i)%eam)
889 525718 : CALL pair_potential_nequip_release(potparm%set(i)%nequip)
890 525718 : CALL pair_potential_ace_release(potparm%set(i)%ace)
891 525718 : CALL pair_potential_deepmd_release(potparm%set(i)%deepmd)
892 525718 : CALL pair_potential_buck4r_release(potparm%set(i)%buck4r)
893 525718 : CALL pair_potential_buckmo_release(potparm%set(i)%buckmo)
894 525718 : CALL pair_potential_gp_release(potparm%set(i)%gp)
895 525718 : CALL pair_potential_tersoff_release(potparm%set(i)%tersoff)
896 525718 : CALL pair_potential_siepmann_release(potparm%set(i)%siepmann)
897 525718 : CALL pair_potential_gal_release(potparm%set(i)%gal)
898 525718 : CALL pair_potential_gal21_release(potparm%set(i)%gal21)
899 1051428 : CALL pair_potential_tab_release(potparm%set(i)%tab)
900 : END DO
901 525710 : DEALLOCATE (potparm%type)
902 525710 : DEALLOCATE (potparm%set)
903 525710 : DEALLOCATE (potparm)
904 525710 : END SUBROUTINE pair_potential_single_release
905 :
906 : ! **************************************************************************************************
907 : !> \brief Data-structure that constains potential parameters
908 : !> \param potparm ...
909 : !> \param nkinds ...
910 : !> \author unknown
911 : ! **************************************************************************************************
912 5284 : SUBROUTINE pair_potential_pp_create(potparm, nkinds)
913 : TYPE(pair_potential_pp_type), POINTER :: potparm
914 : INTEGER, INTENT(IN) :: nkinds
915 :
916 : INTEGER :: i, j
917 :
918 5284 : CPASSERT(.NOT. ASSOCIATED(potparm))
919 5284 : ALLOCATE (potparm)
920 1052664 : ALLOCATE (potparm%pot(nkinds, nkinds))
921 27826 : DO i = 1, nkinds
922 1036812 : DO j = 1, nkinds
923 1031528 : NULLIFY (potparm%pot(i, j)%pot)
924 : END DO
925 : END DO
926 : ! Use no-redundancy in the potential definition
927 27826 : DO i = 1, nkinds
928 543590 : DO j = i, nkinds
929 515764 : CALL pair_potential_single_create(potparm%pot(i, j)%pot)
930 538306 : potparm%pot(j, i)%pot => potparm%pot(i, j)%pot
931 : END DO
932 : END DO
933 5284 : END SUBROUTINE pair_potential_pp_create
934 :
935 : ! **************************************************************************************************
936 : !> \brief Release Data-structure that constains potential parameters
937 : !> \param potparm ...
938 : !> \par History
939 : !> Teodoro Laino [Teo] 11.2005 : Reorganizing the structures to optimize
940 : !> memory management
941 : !> \author unknown
942 : ! **************************************************************************************************
943 5380 : SUBROUTINE pair_potential_pp_release(potparm)
944 : TYPE(pair_potential_pp_type), POINTER :: potparm
945 :
946 : INTEGER :: i, j
947 :
948 5380 : IF (ASSOCIATED(potparm)) THEN
949 5284 : IF (ASSOCIATED(potparm%pot)) THEN
950 27826 : DO i = 1, SIZE(potparm%pot, 1)
951 543590 : DO j = i, SIZE(potparm%pot, 2)
952 515764 : CALL pair_potential_single_release(potparm%pot(i, j)%pot)
953 538306 : NULLIFY (potparm%pot(j, i)%pot)
954 : END DO
955 : END DO
956 5284 : DEALLOCATE (potparm%pot)
957 : END IF
958 5284 : DEALLOCATE (potparm)
959 : END IF
960 5380 : NULLIFY (potparm)
961 5380 : END SUBROUTINE pair_potential_pp_release
962 :
963 : ! **************************************************************************************************
964 : !> \brief Data-structure that constains potential parameters
965 : !> \param potparm ...
966 : !> \param ndim ...
967 : !> \param ub ...
968 : !> \param lb ...
969 : !> \author unknown
970 : ! **************************************************************************************************
971 2649 : SUBROUTINE pair_potential_p_create(potparm, ndim, ub, lb)
972 : TYPE(pair_potential_p_type), POINTER :: potparm
973 : INTEGER, INTENT(IN), OPTIONAL :: ndim, ub, lb
974 :
975 : INTEGER :: i, loc_lb, loc_ub
976 :
977 2649 : CPASSERT(.NOT. ASSOCIATED(potparm))
978 2649 : ALLOCATE (potparm)
979 2649 : IF (PRESENT(ndim)) THEN
980 0 : loc_lb = 1
981 0 : loc_ub = ndim
982 0 : ALLOCATE (potparm%pot(loc_lb:loc_ub))
983 0 : IF (PRESENT(lb) .OR. PRESENT(ub)) THEN
984 0 : CPABORT("")
985 : END IF
986 2649 : ELSE IF (PRESENT(lb) .AND. PRESENT(ub)) THEN
987 2649 : loc_lb = lb
988 2649 : loc_ub = ub
989 17847 : ALLOCATE (potparm%pot(loc_lb:loc_ub))
990 : IF (PRESENT(ndim)) THEN
991 : CPABORT("")
992 : END IF
993 : ELSE
994 0 : CPABORT("")
995 : END IF
996 12549 : DO i = loc_lb, loc_ub
997 9900 : NULLIFY (potparm%pot(i)%pot)
998 12549 : CALL pair_potential_single_create(potparm%pot(i)%pot)
999 : END DO
1000 2649 : END SUBROUTINE pair_potential_p_create
1001 :
1002 : ! **************************************************************************************************
1003 : !> \brief Release Data-structure that constains potential parameters
1004 : !> \param potparm ...
1005 : !> \par History
1006 : !> Teodoro Laino [Teo] 11.2005 : Reorganizing the structures to optimize
1007 : !> memory management
1008 : !> \author unknown
1009 : ! **************************************************************************************************
1010 2649 : SUBROUTINE pair_potential_p_release(potparm)
1011 : TYPE(pair_potential_p_type), POINTER :: potparm
1012 :
1013 : INTEGER :: i
1014 :
1015 2649 : IF (ASSOCIATED(potparm)) THEN
1016 2649 : IF (ASSOCIATED(potparm%pot)) THEN
1017 12549 : DO i = 1, SIZE(potparm%pot)
1018 12549 : CALL pair_potential_single_release(potparm%pot(i)%pot)
1019 : END DO
1020 2649 : DEALLOCATE (potparm%pot)
1021 : END IF
1022 2649 : DEALLOCATE (potparm)
1023 : END IF
1024 2649 : NULLIFY (potparm)
1025 2649 : END SUBROUTINE pair_potential_p_release
1026 :
1027 : ! **************************************************************************************************
1028 : !> \brief Copy structures between two pair_potential_p_type
1029 : !> \param source ...
1030 : !> \param dest ...
1031 : !> \param istart ...
1032 : !> \param iend ...
1033 : !> \author Teodoro Laino [Teo] 11.2005
1034 : ! **************************************************************************************************
1035 614 : SUBROUTINE pair_potential_p_copy(source, dest, istart, iend)
1036 : TYPE(pair_potential_p_type), POINTER :: source, dest
1037 : INTEGER, INTENT(IN), OPTIONAL :: istart, iend
1038 :
1039 : INTEGER :: i, l_end, l_start
1040 :
1041 614 : CPASSERT(ASSOCIATED(source))
1042 614 : CPASSERT(ASSOCIATED(dest))
1043 614 : l_start = LBOUND(source%pot, 1)
1044 614 : l_end = UBOUND(source%pot, 1)
1045 614 : IF (PRESENT(istart)) l_start = istart
1046 614 : IF (PRESENT(iend)) l_end = iend
1047 1960 : DO i = l_start, l_end
1048 1346 : IF (.NOT. ASSOCIATED(source%pot(i)%pot)) &
1049 0 : CALL pair_potential_single_create(source%pot(i)%pot)
1050 1960 : CALL pair_potential_single_copy(source%pot(i)%pot, dest%pot(i)%pot)
1051 : END DO
1052 614 : END SUBROUTINE pair_potential_p_copy
1053 :
1054 : ! **************************************************************************************************
1055 : !> \brief Cleans the potential parameter type
1056 : !> \param p ...
1057 : !> \param lb1_new ...
1058 : !> \param ub1_new ...
1059 : !> \param lj ...
1060 : !> \param lj_charmm ...
1061 : !> \param williams ...
1062 : !> \param goodwin ...
1063 : !> \param eam ...
1064 : !> \param nequip ...
1065 : !> \param bmhft ...
1066 : !> \param bmhftd ...
1067 : !> \param ipbv ...
1068 : !> \param buck4r ...
1069 : !> \param buckmo ...
1070 : !> \param gp ...
1071 : !> \param tersoff ...
1072 : !> \param siepmann ...
1073 : !> \param gal ...
1074 : !> \param gal21 ...
1075 : !> \param tab ...
1076 : !> \param deepmd ...
1077 : !> \param ace ...
1078 : !> \author Teodoro Laino [Teo] 11.2005
1079 : ! **************************************************************************************************
1080 2342 : SUBROUTINE pair_potential_reallocate(p, lb1_new, ub1_new, lj, lj_charmm, williams, goodwin, eam, &
1081 : nequip, bmhft, bmhftd, ipbv, buck4r, buckmo, &
1082 : gp, tersoff, siepmann, gal, gal21, tab, deepmd, ace)
1083 : TYPE(pair_potential_p_type), POINTER :: p
1084 : INTEGER, INTENT(IN) :: lb1_new, ub1_new
1085 : LOGICAL, INTENT(IN), OPTIONAL :: lj, lj_charmm, williams, goodwin, eam, nequip, bmhft, &
1086 : bmhftd, ipbv, buck4r, buckmo, gp, tersoff, siepmann, gal, gal21, tab, deepmd, ace
1087 :
1088 : INTEGER :: i, ipot, lb1_old, std_dim, ub1_old
1089 : LOGICAL :: check, lace, lbmhft, lbmhftd, lbuck4r, lbuckmo, ldeepmd, leam, lgal, lgal21, &
1090 : lgoodwin, lgp, lipbv, llj, llj_charmm, lnequip, lsiepmann, ltab, ltersoff, lwilliams
1091 : TYPE(pair_potential_p_type), POINTER :: work
1092 :
1093 2342 : NULLIFY (work)
1094 2342 : ipot = 0
1095 2342 : llj = .FALSE.; IF (PRESENT(lj)) llj = lj
1096 2342 : llj_charmm = .FALSE.; IF (PRESENT(lj_charmm)) llj_charmm = lj_charmm
1097 2342 : lwilliams = .FALSE.; IF (PRESENT(williams)) lwilliams = williams
1098 2342 : lgoodwin = .FALSE.; IF (PRESENT(goodwin)) lgoodwin = goodwin
1099 2342 : leam = .FALSE.; IF (PRESENT(eam)) leam = eam
1100 2342 : lnequip = .FALSE.; IF (PRESENT(nequip)) lnequip = nequip
1101 2342 : lace = .FALSE.; IF (PRESENT(ace)) lace = ace
1102 2342 : ldeepmd = .FALSE.; IF (PRESENT(deepmd)) ldeepmd = deepmd
1103 2342 : lbmhft = .FALSE.; IF (PRESENT(bmhft)) lbmhft = bmhft
1104 2342 : lbmhftd = .FALSE.; IF (PRESENT(bmhftd)) lbmhftd = bmhftd
1105 2342 : lipbv = .FALSE.; IF (PRESENT(ipbv)) lipbv = ipbv
1106 2342 : lbuck4r = .FALSE.; IF (PRESENT(buck4r)) lbuck4r = buck4r
1107 2342 : lbuckmo = .FALSE.; IF (PRESENT(buckmo)) lbuckmo = buckmo
1108 2342 : lgp = .FALSE.; IF (PRESENT(gp)) lgp = gp
1109 2342 : ltersoff = .FALSE.; IF (PRESENT(tersoff)) ltersoff = tersoff
1110 2342 : lsiepmann = .FALSE.; IF (PRESENT(siepmann)) lsiepmann = siepmann
1111 2342 : lgal = .FALSE.; IF (PRESENT(gal)) lgal = gal
1112 2342 : lgal21 = .FALSE.; IF (PRESENT(gal21)) lgal21 = gal21
1113 2342 : ltab = .FALSE.; IF (PRESENT(tab)) ltab = tab
1114 :
1115 2342 : IF (llj) THEN
1116 0 : ipot = lj_type
1117 : check = .NOT. (llj_charmm .OR. lwilliams .OR. lgoodwin .OR. leam .OR. lnequip &
1118 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1119 0 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1120 0 : CPASSERT(check)
1121 : END IF
1122 2342 : IF (llj_charmm) THEN
1123 1004 : ipot = lj_charmm_type
1124 : check = .NOT. (llj .OR. lwilliams .OR. lgoodwin .OR. leam .OR. lnequip &
1125 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1126 1004 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1127 0 : CPASSERT(check)
1128 : END IF
1129 2342 : IF (lwilliams) THEN
1130 375 : ipot = wl_type
1131 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. leam .OR. lnequip &
1132 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1133 375 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1134 0 : CPASSERT(check)
1135 : END IF
1136 2342 : IF (lgoodwin) THEN
1137 0 : ipot = gw_type
1138 : check = .NOT. (llj .OR. llj_charmm .OR. lwilliams .OR. leam .OR. lnequip &
1139 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1140 0 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1141 0 : CPASSERT(check)
1142 : END IF
1143 2342 : IF (leam) THEN
1144 12 : ipot = ea_type
1145 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. lnequip &
1146 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1147 12 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1148 0 : CPASSERT(check)
1149 : END IF
1150 2342 : IF (lnequip) THEN
1151 4 : ipot = nequip_type
1152 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam &
1153 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1154 4 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1155 0 : CPASSERT(check)
1156 : END IF
1157 2342 : IF (lace) THEN
1158 6 : ipot = ace_type
1159 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1160 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp &
1161 6 : .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd)
1162 0 : CPASSERT(check)
1163 : END IF
1164 2342 : IF (ldeepmd) THEN
1165 2 : ipot = deepmd_type
1166 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1167 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp &
1168 2 : .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. lace)
1169 0 : CPASSERT(check)
1170 : END IF
1171 2342 : IF (lbmhft) THEN
1172 4 : ipot = ft_type
1173 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1174 : .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1175 4 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1176 0 : CPASSERT(check)
1177 : END IF
1178 2342 : IF (lbmhftd) THEN
1179 18 : ipot = ftd_type
1180 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1181 : .OR. lbmhft .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1182 18 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1183 0 : CPASSERT(check)
1184 : END IF
1185 2342 : IF (lipbv) THEN
1186 16 : ipot = ip_type
1187 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1188 : .OR. lbmhft .OR. lbmhftd .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1189 16 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1190 0 : CPASSERT(check)
1191 : END IF
1192 2342 : IF (lbuck4r) THEN
1193 262 : ipot = b4_type
1194 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1195 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuckmo .OR. lgp .OR. ltersoff &
1196 262 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1197 0 : CPASSERT(check)
1198 : END IF
1199 2342 : IF (lbuckmo) THEN
1200 6 : ipot = bm_type
1201 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1202 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. ltersoff &
1203 6 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1204 0 : CPASSERT(check)
1205 : END IF
1206 2342 : IF (ltersoff) THEN
1207 40 : ipot = tersoff_type
1208 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1209 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
1210 40 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1211 0 : CPASSERT(check)
1212 : END IF
1213 2342 : IF (lsiepmann) THEN
1214 5 : ipot = siepmann_type
1215 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1216 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
1217 5 : .OR. ltersoff .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1218 0 : CPASSERT(check)
1219 : END IF
1220 2342 : IF (lgal) THEN
1221 1 : ipot = gal_type
1222 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1223 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
1224 1 : .OR. ltersoff .OR. lsiepmann .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1225 0 : CPASSERT(check)
1226 : END IF
1227 2342 : IF (lgal21) THEN
1228 1 : ipot = gal21_type
1229 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1230 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
1231 1 : .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. ltab .OR. ldeepmd .OR. lace)
1232 0 : CPASSERT(check)
1233 : END IF
1234 2342 : IF (lgp) THEN
1235 578 : ipot = gp_type
1236 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1237 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgal21 .OR. lbuckmo &
1238 578 : .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. ltab .OR. ldeepmd .OR. lace)
1239 0 : CPASSERT(check)
1240 : END IF
1241 2342 : IF (ltab) THEN
1242 8 : ipot = tab_type
1243 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1244 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lgal21 &
1245 8 : .OR. lbuckmo .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. lace)
1246 0 : CPASSERT(check)
1247 : END IF
1248 :
1249 2342 : lb1_old = 0
1250 2342 : ub1_old = 0
1251 2342 : IF (ASSOCIATED(p)) THEN
1252 307 : lb1_old = LBOUND(p%pot, 1)
1253 307 : ub1_old = UBOUND(p%pot, 1)
1254 307 : CALL pair_potential_p_create(work, lb=lb1_old, ub=ub1_old)
1255 307 : CALL pair_potential_p_copy(p, work)
1256 307 : CALL pair_potential_p_release(p)
1257 : END IF
1258 :
1259 2342 : CALL pair_potential_p_create(p, lb=lb1_new, ub=ub1_new)
1260 2342 : IF (ASSOCIATED(work)) THEN
1261 307 : CALL pair_potential_p_copy(work, p, istart=lb1_old, iend=ub1_old)
1262 : END IF
1263 2342 : std_dim = 1
1264 10896 : DO i = ub1_old + 1, ub1_new
1265 8554 : check = (SIZE(p%pot(i)%pot%type) == std_dim) .AND. (SIZE(p%pot(i)%pot%type) == std_dim)
1266 8554 : CPASSERT(check)
1267 17108 : p%pot(i)%pot%type = nn_type
1268 8554 : p%pot(i)%pot%shell_type = nosh_nosh
1269 8554 : p%pot(i)%pot%undef = .TRUE.
1270 8554 : p%pot(i)%pot%no_mb = .FALSE.
1271 8554 : p%pot(i)%pot%no_pp = .FALSE.
1272 8554 : p%pot(i)%pot%at1 = 'NULL'
1273 8554 : p%pot(i)%pot%at2 = 'NULL'
1274 8554 : p%pot(i)%pot%set(std_dim)%rmin = not_initialized
1275 8554 : p%pot(i)%pot%set(std_dim)%rmax = not_initialized
1276 3786 : SELECT CASE (ipot)
1277 : CASE (lj_type, lj_charmm_type)
1278 3786 : CALL pair_potential_lj_create(p%pot(i)%pot%set(std_dim)%lj)
1279 : CASE (wl_type)
1280 1011 : CALL pair_potential_williams_create(p%pot(i)%pot%set(std_dim)%willis)
1281 : CASE (gw_type)
1282 0 : CALL pair_potential_goodwin_create(p%pot(i)%pot%set(std_dim)%goodwin)
1283 : CASE (ea_type)
1284 20 : CALL pair_potential_eam_create(p%pot(i)%pot%set(std_dim)%eam)
1285 : CASE (nequip_type, allegro_type)
1286 12 : CALL pair_potential_nequip_create(p%pot(i)%pot%set(std_dim)%nequip)
1287 : CASE (ace_type)
1288 18 : CALL pair_potential_ace_create(p%pot(i)%pot%set(std_dim)%ace)
1289 : CASE (deepmd_type)
1290 6 : CALL pair_potential_deepmd_create(p%pot(i)%pot%set(std_dim)%deepmd)
1291 : CASE (ft_type)
1292 12 : CALL pair_potential_bmhft_create(p%pot(i)%pot%set(std_dim)%ft)
1293 : CASE (ftd_type)
1294 66 : CALL pair_potential_bmhftd_create(p%pot(i)%pot%set(std_dim)%ftd)
1295 : CASE (ip_type)
1296 48 : CALL pair_potential_ipbv_create(p%pot(i)%pot%set(std_dim)%ipbv)
1297 : CASE (b4_type)
1298 262 : CALL pair_potential_buck4r_create(p%pot(i)%pot%set(std_dim)%buck4r)
1299 : CASE (bm_type)
1300 14 : CALL pair_potential_buckmo_create(p%pot(i)%pot%set(std_dim)%buckmo)
1301 : CASE (gp_type)
1302 3224 : CALL pair_potential_gp_create(p%pot(i)%pot%set(std_dim)%gp)
1303 : CASE (tersoff_type)
1304 44 : CALL pair_potential_tersoff_create(p%pot(i)%pot%set(std_dim)%tersoff)
1305 : CASE (siepmann_type)
1306 5 : CALL pair_potential_siepmann_create(p%pot(i)%pot%set(std_dim)%siepmann)
1307 : CASE (gal_type)
1308 1 : CALL pair_potential_gal_create(p%pot(i)%pot%set(std_dim)%gal)
1309 : CASE (gal21_type)
1310 1 : CALL pair_potential_gal21_create(p%pot(i)%pot%set(std_dim)%gal21)
1311 : CASE (tab_type)
1312 8554 : CALL pair_potential_tab_create(p%pot(i)%pot%set(std_dim)%tab)
1313 : END SELECT
1314 8554 : NULLIFY (p%pot(i)%pot%spl_f)
1315 10896 : NULLIFY (p%pot(i)%pot%pair_spline_data)
1316 : END DO
1317 :
1318 2342 : IF (ASSOCIATED(work)) CALL pair_potential_p_release(work)
1319 2342 : END SUBROUTINE pair_potential_reallocate
1320 :
1321 : ! **************************************************************************************************
1322 : !> \brief Creates the generic potential type
1323 : !> \param gp ...
1324 : !> \author Teodoro Laino [teo] 11.2005
1325 : ! **************************************************************************************************
1326 6480 : SUBROUTINE pair_potential_gp_create(gp)
1327 : TYPE(gp_pot_type), POINTER :: gp
1328 :
1329 6480 : CPASSERT(.NOT. ASSOCIATED(gp))
1330 6480 : ALLOCATE (gp)
1331 : NULLIFY (gp%parameters)
1332 : NULLIFY (gp%values)
1333 6480 : CALL pair_potential_gp_clean(gp)
1334 6480 : END SUBROUTINE pair_potential_gp_create
1335 :
1336 : ! **************************************************************************************************
1337 : !> \brief Copy two generic potential type
1338 : !> \param gp_source ...
1339 : !> \param gp_dest ...
1340 : !> \author Teodoro Laino [teo] 11.2005
1341 : ! **************************************************************************************************
1342 12530 : SUBROUTINE pair_potential_gp_copy(gp_source, gp_dest)
1343 : TYPE(gp_pot_type), POINTER :: gp_source, gp_dest
1344 :
1345 : INTEGER :: idim
1346 :
1347 12530 : IF (.NOT. ASSOCIATED(gp_source)) RETURN
1348 3256 : IF (ASSOCIATED(gp_dest)) CALL pair_potential_gp_release(gp_dest)
1349 3256 : CALL pair_potential_gp_create(gp_dest)
1350 3256 : gp_dest%myid = gp_source%myid
1351 3256 : gp_dest%potential = gp_source%potential
1352 3256 : gp_dest%variables = gp_source%variables
1353 3256 : IF (ASSOCIATED(gp_source%parameters)) THEN
1354 3256 : idim = SIZE(gp_source%parameters)
1355 9768 : ALLOCATE (gp_dest%parameters(idim))
1356 22904 : gp_dest%parameters = gp_source%parameters
1357 : END IF
1358 3256 : IF (ASSOCIATED(gp_source%values)) THEN
1359 3256 : idim = SIZE(gp_source%values)
1360 9768 : ALLOCATE (gp_dest%values(idim))
1361 22904 : gp_dest%values = gp_source%values
1362 : END IF
1363 : END SUBROUTINE pair_potential_gp_copy
1364 :
1365 : ! **************************************************************************************************
1366 : !> \brief Cleans the generic potential type
1367 : !> \param gp ...
1368 : !> \author Teodoro Laino [teo] 11.2005
1369 : ! **************************************************************************************************
1370 576473 : SUBROUTINE pair_potential_gp_clean(gp)
1371 : TYPE(gp_pot_type), POINTER :: gp
1372 :
1373 576473 : IF (.NOT. ASSOCIATED(gp)) RETURN
1374 6480 : gp%myid = 0
1375 6480 : gp%potential = ""
1376 6480 : gp%variables = ""
1377 6480 : IF (ASSOCIATED(gp%values)) THEN
1378 0 : DEALLOCATE (gp%values)
1379 : END IF
1380 6480 : IF (ASSOCIATED(gp%parameters)) THEN
1381 0 : DEALLOCATE (gp%parameters)
1382 : END IF
1383 : END SUBROUTINE pair_potential_gp_clean
1384 :
1385 : ! **************************************************************************************************
1386 : !> \brief Destroys the generic potential type
1387 : !> \param gp ...
1388 : !> \author Teodoro Laino [teo] 11.2005
1389 : ! **************************************************************************************************
1390 525718 : SUBROUTINE pair_potential_gp_release(gp)
1391 : TYPE(gp_pot_type), POINTER :: gp
1392 :
1393 525718 : IF (ASSOCIATED(gp)) THEN
1394 6480 : IF (ASSOCIATED(gp%parameters)) THEN
1395 6480 : DEALLOCATE (gp%parameters)
1396 : END IF
1397 6480 : IF (ASSOCIATED(gp%values)) THEN
1398 6480 : DEALLOCATE (gp%values)
1399 : END IF
1400 6480 : DEALLOCATE (gp)
1401 : END IF
1402 525718 : NULLIFY (gp)
1403 525718 : END SUBROUTINE pair_potential_gp_release
1404 :
1405 : ! **************************************************************************************************
1406 : !> \brief Cleans the LJ potential type
1407 : !> \param lj ...
1408 : !> \author Teodoro Laino [teo] 11.2005
1409 : ! **************************************************************************************************
1410 505146 : SUBROUTINE pair_potential_lj_create(lj)
1411 : TYPE(lj_pot_type), POINTER :: lj
1412 :
1413 505146 : CPASSERT(.NOT. ASSOCIATED(lj))
1414 505146 : ALLOCATE (lj)
1415 505146 : CALL pair_potential_lj_clean(lj)
1416 505146 : END SUBROUTINE pair_potential_lj_create
1417 :
1418 : ! **************************************************************************************************
1419 : !> \brief Copy two LJ potential type
1420 : !> \param lj_source ...
1421 : !> \param lj_dest ...
1422 : !> \author Teodoro Laino [teo] 11.2005
1423 : ! **************************************************************************************************
1424 12530 : SUBROUTINE pair_potential_lj_copy(lj_source, lj_dest)
1425 : TYPE(lj_pot_type), POINTER :: lj_source, lj_dest
1426 :
1427 12530 : IF (.NOT. ASSOCIATED(lj_source)) RETURN
1428 5110 : IF (ASSOCIATED(lj_dest)) CALL pair_potential_lj_release(lj_dest)
1429 5110 : CALL pair_potential_lj_create(lj_dest)
1430 5110 : lj_dest%epsilon = lj_source%epsilon
1431 5110 : lj_dest%sigma6 = lj_source%sigma6
1432 5110 : lj_dest%sigma12 = lj_source%sigma12
1433 : END SUBROUTINE pair_potential_lj_copy
1434 :
1435 : ! **************************************************************************************************
1436 : !> \brief Creates the LJ potential type
1437 : !> \param lj ...
1438 : !> \author Teodoro Laino [teo] 11.2005
1439 : ! **************************************************************************************************
1440 1075139 : SUBROUTINE pair_potential_lj_clean(lj)
1441 : TYPE(lj_pot_type), POINTER :: lj
1442 :
1443 1075139 : IF (.NOT. ASSOCIATED(lj)) RETURN
1444 525240 : lj%epsilon = 0.0_dp
1445 525240 : lj%sigma6 = 0.0_dp
1446 525240 : lj%sigma12 = 0.0_dp
1447 : END SUBROUTINE pair_potential_lj_clean
1448 :
1449 : ! **************************************************************************************************
1450 : !> \brief Destroys the LJ potential type
1451 : !> \param lj ...
1452 : !> \author Teodoro Laino [teo] 11.2005
1453 : ! **************************************************************************************************
1454 525720 : SUBROUTINE pair_potential_lj_release(lj)
1455 : TYPE(lj_pot_type), POINTER :: lj
1456 :
1457 525720 : IF (ASSOCIATED(lj)) THEN
1458 505146 : DEALLOCATE (lj)
1459 : END IF
1460 525720 : NULLIFY (lj)
1461 525720 : END SUBROUTINE pair_potential_lj_release
1462 :
1463 : ! **************************************************************************************************
1464 : !> \brief Creates the WILLIAMS potential type
1465 : !> \param willis ...
1466 : !> \author Teodoro Laino [teo] 11.2005
1467 : ! **************************************************************************************************
1468 3160 : SUBROUTINE pair_potential_williams_create(willis)
1469 : TYPE(williams_pot_type), POINTER :: willis
1470 :
1471 3160 : CPASSERT(.NOT. ASSOCIATED(willis))
1472 3160 : ALLOCATE (willis)
1473 3160 : CALL pair_potential_williams_clean(willis)
1474 3160 : END SUBROUTINE pair_potential_williams_create
1475 :
1476 : ! **************************************************************************************************
1477 : !> \brief Copy two WILLIAMS potential type
1478 : !> \param willis_source ...
1479 : !> \param willis_dest ...
1480 : !> \author Teodoro Laino [teo] 11.2005
1481 : ! **************************************************************************************************
1482 12530 : SUBROUTINE pair_potential_williams_copy(willis_source, willis_dest)
1483 : TYPE(williams_pot_type), POINTER :: willis_source, willis_dest
1484 :
1485 12530 : IF (.NOT. ASSOCIATED(willis_source)) RETURN
1486 2149 : IF (ASSOCIATED(willis_dest)) CALL pair_potential_williams_release(willis_dest)
1487 2149 : CALL pair_potential_williams_create(willis_dest)
1488 2149 : willis_dest%a = willis_source%a
1489 2149 : willis_dest%b = willis_source%b
1490 2149 : willis_dest%c = willis_source%c
1491 : END SUBROUTINE pair_potential_williams_copy
1492 :
1493 : ! **************************************************************************************************
1494 : !> \brief Creates the WILLIAMS potential type
1495 : !> \param willis ...
1496 : !> \author Teodoro Laino [teo] 11.2005
1497 : ! **************************************************************************************************
1498 573153 : SUBROUTINE pair_potential_williams_clean(willis)
1499 : TYPE(williams_pot_type), POINTER :: willis
1500 :
1501 573153 : IF (.NOT. ASSOCIATED(willis)) RETURN
1502 3210 : willis%a = 0.0_dp
1503 3210 : willis%b = 0.0_dp
1504 3210 : willis%c = 0.0_dp
1505 : END SUBROUTINE pair_potential_williams_clean
1506 :
1507 : ! **************************************************************************************************
1508 : !> \brief Destroys the WILLIAMS potential type
1509 : !> \param willis ...
1510 : !> \author Teodoro Laino [teo] 11.2005
1511 : ! **************************************************************************************************
1512 525720 : SUBROUTINE pair_potential_williams_release(willis)
1513 : TYPE(williams_pot_type), POINTER :: willis
1514 :
1515 525720 : IF (ASSOCIATED(willis)) THEN
1516 3160 : DEALLOCATE (willis)
1517 : END IF
1518 525720 : NULLIFY (willis)
1519 525720 : END SUBROUTINE pair_potential_williams_release
1520 :
1521 : ! **************************************************************************************************
1522 : !> \brief Creates the GOODWIN potential type
1523 : !> \param goodwin ...
1524 : !> \author Teodoro Laino [teo] 11.2005
1525 : ! **************************************************************************************************
1526 0 : SUBROUTINE pair_potential_goodwin_create(goodwin)
1527 : TYPE(goodwin_pot_type), POINTER :: goodwin
1528 :
1529 0 : CPASSERT(.NOT. ASSOCIATED(goodwin))
1530 0 : ALLOCATE (goodwin)
1531 0 : CALL pair_potential_goodwin_clean(goodwin)
1532 0 : END SUBROUTINE pair_potential_goodwin_create
1533 :
1534 : ! **************************************************************************************************
1535 : !> \brief Copy two GOODWIN potential type
1536 : !> \param goodwin_source ...
1537 : !> \param goodwin_dest ...
1538 : !> \author Teodoro Laino [teo] 11.2005
1539 : ! **************************************************************************************************
1540 12530 : SUBROUTINE pair_potential_goodwin_copy(goodwin_source, goodwin_dest)
1541 : TYPE(goodwin_pot_type), POINTER :: goodwin_source, goodwin_dest
1542 :
1543 12530 : IF (.NOT. ASSOCIATED(goodwin_source)) RETURN
1544 0 : IF (ASSOCIATED(goodwin_dest)) CALL pair_potential_goodwin_release(goodwin_dest)
1545 0 : CALL pair_potential_goodwin_create(goodwin_dest)
1546 0 : goodwin_dest%vr0 = goodwin_source%vr0
1547 0 : goodwin_dest%d = goodwin_source%d
1548 0 : goodwin_dest%dc = goodwin_source%dc
1549 0 : goodwin_dest%m = goodwin_source%m
1550 0 : goodwin_dest%mc = goodwin_source%mc
1551 : END SUBROUTINE pair_potential_goodwin_copy
1552 :
1553 : ! **************************************************************************************************
1554 : !> \brief Creates the GOODWIN potential type
1555 : !> \param goodwin ...
1556 : !> \author Teodoro Laino [teo] 11.2005
1557 : ! **************************************************************************************************
1558 569993 : SUBROUTINE pair_potential_goodwin_clean(goodwin)
1559 : TYPE(goodwin_pot_type), POINTER :: goodwin
1560 :
1561 569993 : IF (.NOT. ASSOCIATED(goodwin)) RETURN
1562 0 : goodwin%vr0 = 0.0_dp
1563 0 : goodwin%d = 0.0_dp
1564 0 : goodwin%dc = 0.0_dp
1565 0 : goodwin%m = 0.0_dp
1566 0 : goodwin%mc = 0.0_dp
1567 : END SUBROUTINE pair_potential_goodwin_clean
1568 :
1569 : ! **************************************************************************************************
1570 : !> \brief Destroys the GOODWIN potential type
1571 : !> \param goodwin ...
1572 : !> \author Teodoro Laino [teo] 11.2005
1573 : ! **************************************************************************************************
1574 525718 : SUBROUTINE pair_potential_goodwin_release(goodwin)
1575 : TYPE(goodwin_pot_type), POINTER :: goodwin
1576 :
1577 525718 : IF (ASSOCIATED(goodwin)) THEN
1578 0 : DEALLOCATE (goodwin)
1579 : END IF
1580 525718 : NULLIFY (goodwin)
1581 525718 : END SUBROUTINE pair_potential_goodwin_release
1582 :
1583 : ! **************************************************************************************************
1584 : !> \brief Creates the EAM potential type
1585 : !> \param eam ...
1586 : !> \author Teodoro Laino [teo] 11.2005
1587 : ! **************************************************************************************************
1588 44 : SUBROUTINE pair_potential_eam_create(eam)
1589 : TYPE(eam_pot_type), POINTER :: eam
1590 :
1591 44 : CPASSERT(.NOT. ASSOCIATED(eam))
1592 44 : ALLOCATE (eam)
1593 : NULLIFY (eam%rho, eam%phi, eam%frho, eam%rhoval, eam%rval, &
1594 : eam%rhop, eam%phip, eam%frhop)
1595 44 : CALL pair_potential_eam_clean(eam)
1596 44 : END SUBROUTINE pair_potential_eam_create
1597 :
1598 : ! **************************************************************************************************
1599 : !> \brief Copy two EAM potential type
1600 : !> \param eam_source ...
1601 : !> \param eam_dest ...
1602 : !> \author Teodoro Laino [teo] 11.2005
1603 : ! **************************************************************************************************
1604 12530 : SUBROUTINE pair_potential_eam_copy(eam_source, eam_dest)
1605 : TYPE(eam_pot_type), POINTER :: eam_source, eam_dest
1606 :
1607 12530 : IF (.NOT. ASSOCIATED(eam_source)) RETURN
1608 24 : IF (ASSOCIATED(eam_dest)) CALL pair_potential_eam_release(eam_dest)
1609 24 : CALL pair_potential_eam_create(eam_dest)
1610 24 : eam_dest%eam_file_name = eam_source%eam_file_name
1611 24 : eam_dest%drar = eam_source%drar
1612 24 : eam_dest%drhoar = eam_source%drhoar
1613 24 : eam_dest%acutal = eam_source%acutal
1614 24 : eam_dest%npoints = eam_source%npoints
1615 : ! Allocate arrays with the proper size
1616 24 : CALL reallocate(eam_dest%rho, 1, eam_dest%npoints)
1617 24 : CALL reallocate(eam_dest%rhop, 1, eam_dest%npoints)
1618 24 : CALL reallocate(eam_dest%phi, 1, eam_dest%npoints)
1619 24 : CALL reallocate(eam_dest%phip, 1, eam_dest%npoints)
1620 24 : CALL reallocate(eam_dest%frho, 1, eam_dest%npoints)
1621 24 : CALL reallocate(eam_dest%frhop, 1, eam_dest%npoints)
1622 24 : CALL reallocate(eam_dest%rval, 1, eam_dest%npoints)
1623 24 : CALL reallocate(eam_dest%rhoval, 1, eam_dest%npoints)
1624 132024 : eam_dest%rho = eam_source%rho
1625 132024 : eam_dest%phi = eam_source%phi
1626 132024 : eam_dest%frho = eam_source%frho
1627 132024 : eam_dest%rhoval = eam_source%rhoval
1628 132024 : eam_dest%rval = eam_source%rval
1629 132024 : eam_dest%rhop = eam_source%rhop
1630 132024 : eam_dest%phip = eam_source%phip
1631 132024 : eam_dest%frhop = eam_source%frhop
1632 : END SUBROUTINE pair_potential_eam_copy
1633 :
1634 : ! **************************************************************************************************
1635 : !> \brief Creates the EAM potential type
1636 : !> \param eam ...
1637 : !> \author Teodoro Laino [teo] 11.2005
1638 : ! **************************************************************************************************
1639 570037 : SUBROUTINE pair_potential_eam_clean(eam)
1640 : TYPE(eam_pot_type), POINTER :: eam
1641 :
1642 570037 : IF (.NOT. ASSOCIATED(eam)) RETURN
1643 44 : eam%eam_file_name = 'NULL'
1644 44 : eam%drar = 0.0_dp
1645 44 : eam%drhoar = 0.0_dp
1646 44 : eam%acutal = 0.0_dp
1647 44 : eam%npoints = 0
1648 44 : CALL reallocate(eam%rho, 1, eam%npoints)
1649 44 : CALL reallocate(eam%rhop, 1, eam%npoints)
1650 44 : CALL reallocate(eam%phi, 1, eam%npoints)
1651 44 : CALL reallocate(eam%phip, 1, eam%npoints)
1652 44 : CALL reallocate(eam%frho, 1, eam%npoints)
1653 44 : CALL reallocate(eam%frhop, 1, eam%npoints)
1654 44 : CALL reallocate(eam%rval, 1, eam%npoints)
1655 44 : CALL reallocate(eam%rhoval, 1, eam%npoints)
1656 : END SUBROUTINE pair_potential_eam_clean
1657 :
1658 : ! **************************************************************************************************
1659 : !> \brief Destroys the EAM potential type
1660 : !> \param eam ...
1661 : !> \author Teodoro Laino [teo] 11.2005
1662 : ! **************************************************************************************************
1663 525718 : SUBROUTINE pair_potential_eam_release(eam)
1664 : TYPE(eam_pot_type), POINTER :: eam
1665 :
1666 525718 : IF (ASSOCIATED(eam)) THEN
1667 44 : IF (ASSOCIATED(eam%rho)) THEN
1668 44 : DEALLOCATE (eam%rho)
1669 : END IF
1670 44 : IF (ASSOCIATED(eam%rhop)) THEN
1671 44 : DEALLOCATE (eam%rhop)
1672 : END IF
1673 44 : IF (ASSOCIATED(eam%phi)) THEN
1674 44 : DEALLOCATE (eam%phi)
1675 : END IF
1676 44 : IF (ASSOCIATED(eam%phip)) THEN
1677 44 : DEALLOCATE (eam%phip)
1678 : END IF
1679 44 : IF (ASSOCIATED(eam%frho)) THEN
1680 44 : DEALLOCATE (eam%frho)
1681 : END IF
1682 44 : IF (ASSOCIATED(eam%frhop)) THEN
1683 44 : DEALLOCATE (eam%frhop)
1684 : END IF
1685 44 : IF (ASSOCIATED(eam%rval)) THEN
1686 44 : DEALLOCATE (eam%rval)
1687 : END IF
1688 44 : IF (ASSOCIATED(eam%rhoval)) THEN
1689 44 : DEALLOCATE (eam%rhoval)
1690 : END IF
1691 44 : DEALLOCATE (eam)
1692 : END IF
1693 525718 : END SUBROUTINE pair_potential_eam_release
1694 :
1695 : ! **************************************************************************************************
1696 : !> \brief Creates the ACE potential type
1697 : !> \param ace ...
1698 : !> \author
1699 : ! **************************************************************************************************
1700 36 : SUBROUTINE pair_potential_ace_create(ace)
1701 : TYPE(ace_pot_type), POINTER :: ace
1702 :
1703 36 : CPASSERT(.NOT. ASSOCIATED(ace))
1704 36 : ALLOCATE (ace)
1705 36 : END SUBROUTINE pair_potential_ace_create
1706 :
1707 : ! **************************************************************************************************
1708 : !> \brief Copy two ACE potential type
1709 : !> \param ace_source ...
1710 : !> \param ace_dest ...
1711 : !> \author
1712 : ! **************************************************************************************************
1713 12530 : SUBROUTINE pair_potential_ace_copy(ace_source, ace_dest)
1714 : TYPE(ace_pot_type), POINTER :: ace_source, ace_dest
1715 :
1716 12530 : IF (.NOT. ASSOCIATED(ace_source)) RETURN
1717 18 : NULLIFY (ace_dest)
1718 : IF (ASSOCIATED(ace_dest)) CALL pair_potential_ace_release(ace_dest)
1719 18 : CALL pair_potential_ace_create(ace_dest)
1720 18 : ace_dest = ace_source
1721 : END SUBROUTINE pair_potential_ace_copy
1722 :
1723 : ! **************************************************************************************************
1724 : !> \brief CLEAN the ACE potential type
1725 : !> \param ace ...
1726 : !> \author
1727 : ! **************************************************************************************************
1728 569993 : SUBROUTINE pair_potential_ace_clean(ace)
1729 : TYPE(ace_pot_type), POINTER :: ace
1730 :
1731 569993 : IF (.NOT. ASSOCIATED(ace)) RETURN
1732 0 : ace = ace_pot_type()
1733 : END SUBROUTINE pair_potential_ace_clean
1734 :
1735 : ! **************************************************************************************************
1736 : !> \brief Destroys the ACE potential type
1737 : !> \param ace ...
1738 : !> \author
1739 : ! **************************************************************************************************
1740 525718 : SUBROUTINE pair_potential_ace_release(ace)
1741 : TYPE(ace_pot_type), POINTER :: ace
1742 :
1743 525718 : IF (ASSOCIATED(ace)) THEN
1744 36 : DEALLOCATE (ace)
1745 : END IF
1746 525718 : END SUBROUTINE pair_potential_ace_release
1747 :
1748 : ! **************************************************************************************************
1749 : !> \brief Creates the DEEPMD potential type
1750 : !> \param deepmd ...
1751 : !> \author Yongbin Zhuang 07.2019
1752 : ! **************************************************************************************************
1753 12 : SUBROUTINE pair_potential_deepmd_create(deepmd)
1754 : TYPE(deepmd_pot_type), POINTER :: deepmd
1755 :
1756 12 : CPASSERT(.NOT. ASSOCIATED(deepmd))
1757 12 : ALLOCATE (deepmd)
1758 12 : END SUBROUTINE pair_potential_deepmd_create
1759 :
1760 : ! **************************************************************************************************
1761 : !> \brief Copy two DEEPMD potential type
1762 : !> \param deepmd_source ...
1763 : !> \param deepmd_dest ...
1764 : !> \author Yongbin Zhuang 07.2019
1765 : ! **************************************************************************************************
1766 12530 : SUBROUTINE pair_potential_deepmd_copy(deepmd_source, deepmd_dest)
1767 : TYPE(deepmd_pot_type), POINTER :: deepmd_source, deepmd_dest
1768 :
1769 12530 : IF (.NOT. ASSOCIATED(deepmd_source)) RETURN
1770 6 : NULLIFY (deepmd_dest)
1771 : IF (ASSOCIATED(deepmd_dest)) CALL pair_potential_deepmd_release(deepmd_dest)
1772 6 : CALL pair_potential_deepmd_create(deepmd_dest)
1773 6 : deepmd_dest = deepmd_source
1774 : END SUBROUTINE pair_potential_deepmd_copy
1775 :
1776 : ! **************************************************************************************************
1777 : !> \brief CLEAN the DEEPMD potential type
1778 : !> \param deepmd ...
1779 : !> \author Yongbin Zhuang 07.2019
1780 : ! **************************************************************************************************
1781 569993 : SUBROUTINE pair_potential_deepmd_clean(deepmd)
1782 : TYPE(deepmd_pot_type), POINTER :: deepmd
1783 :
1784 569993 : IF (.NOT. ASSOCIATED(deepmd)) RETURN
1785 0 : deepmd = deepmd_pot_type()
1786 : END SUBROUTINE pair_potential_deepmd_clean
1787 :
1788 : ! **************************************************************************************************
1789 : !> \brief Destroys the DEEPMD potential type
1790 : !> \param deepmd ...
1791 : !> \author Yongbin Zhuang 07.2019
1792 : ! **************************************************************************************************
1793 525718 : SUBROUTINE pair_potential_deepmd_release(deepmd)
1794 : TYPE(deepmd_pot_type), POINTER :: deepmd
1795 :
1796 525718 : IF (ASSOCIATED(deepmd)) THEN
1797 12 : DEALLOCATE (deepmd)
1798 : END IF
1799 525718 : END SUBROUTINE pair_potential_deepmd_release
1800 :
1801 : ! **************************************************************************************************
1802 : !> \brief Creates the NEQUIP potential type
1803 : !> \param nequip ...
1804 : !> \author Gabriele Tocci 2023
1805 : ! **************************************************************************************************
1806 24 : SUBROUTINE pair_potential_nequip_create(nequip)
1807 : TYPE(nequip_pot_type), POINTER :: nequip
1808 :
1809 24 : CPASSERT(.NOT. ASSOCIATED(nequip))
1810 24 : ALLOCATE (nequip)
1811 24 : END SUBROUTINE pair_potential_nequip_create
1812 :
1813 : ! **************************************************************************************************
1814 : !> \brief Copy two NEQUIP potential type
1815 : !> \param nequip_source ...
1816 : !> \param nequip_dest ...
1817 : !> \author Gabriele Tocci 2023
1818 : ! **************************************************************************************************
1819 12530 : SUBROUTINE pair_potential_nequip_copy(nequip_source, nequip_dest)
1820 : TYPE(nequip_pot_type), POINTER :: nequip_source, nequip_dest
1821 :
1822 12530 : IF (.NOT. ASSOCIATED(nequip_source)) RETURN
1823 12 : IF (ASSOCIATED(nequip_dest)) CALL pair_potential_nequip_release(nequip_dest)
1824 12 : CALL pair_potential_nequip_create(nequip_dest)
1825 12 : nequip_dest = nequip_source
1826 :
1827 : END SUBROUTINE pair_potential_nequip_copy
1828 :
1829 : ! **************************************************************************************************
1830 : !> \brief Creates the NEQUIP potential type
1831 : !> \param nequip ...
1832 : !> \author Gabriele Tocci 2023
1833 : ! **************************************************************************************************
1834 569993 : SUBROUTINE pair_potential_nequip_clean(nequip)
1835 : TYPE(nequip_pot_type), POINTER :: nequip
1836 :
1837 569993 : IF (.NOT. ASSOCIATED(nequip)) RETURN
1838 0 : nequip = nequip_pot_type()
1839 :
1840 : END SUBROUTINE pair_potential_nequip_clean
1841 :
1842 : ! **************************************************************************************************
1843 : !> \brief Destroys the NEQUIP potential type
1844 : !> \param nequip ...
1845 : !> \author Gabriele Tocci 2023
1846 : ! **************************************************************************************************
1847 525718 : SUBROUTINE pair_potential_nequip_release(nequip)
1848 : TYPE(nequip_pot_type), POINTER :: nequip
1849 :
1850 525718 : IF (ASSOCIATED(nequip)) THEN
1851 24 : DEALLOCATE (nequip)
1852 : END IF
1853 525718 : END SUBROUTINE pair_potential_nequip_release
1854 :
1855 : ! **************************************************************************************************
1856 : !> \brief Creates the BMHFT (TOSI-FUMI) potential type
1857 : !> \param ft ...
1858 : !> \author Teodoro Laino [teo] 11.2005
1859 : ! **************************************************************************************************
1860 24 : SUBROUTINE pair_potential_bmhft_create(ft)
1861 : TYPE(ft_pot_type), POINTER :: ft
1862 :
1863 24 : CPASSERT(.NOT. ASSOCIATED(ft))
1864 24 : ALLOCATE (ft)
1865 24 : CALL pair_potential_bmhft_clean(ft)
1866 24 : END SUBROUTINE pair_potential_bmhft_create
1867 :
1868 : ! **************************************************************************************************
1869 : !> \brief Copy two BMHFT (TOSI-FUMI) potential type
1870 : !> \param ft_source ...
1871 : !> \param ft_dest ...
1872 : !> \author Teodoro Laino [teo] 11.2005
1873 : ! **************************************************************************************************
1874 12530 : SUBROUTINE pair_potential_bmhft_copy(ft_source, ft_dest)
1875 : TYPE(ft_pot_type), POINTER :: ft_source, ft_dest
1876 :
1877 12530 : IF (.NOT. ASSOCIATED(ft_source)) RETURN
1878 12 : IF (ASSOCIATED(ft_dest)) CALL pair_potential_bmhft_release(ft_dest)
1879 12 : CALL pair_potential_bmhft_create(ft_dest)
1880 12 : ft_dest%A = ft_source%A
1881 12 : ft_dest%B = ft_source%B
1882 12 : ft_dest%C = ft_source%C
1883 12 : ft_dest%D = ft_source%D
1884 : END SUBROUTINE pair_potential_bmhft_copy
1885 :
1886 : ! **************************************************************************************************
1887 : !> \brief Creates the BMHFT (TOSI-FUMI) potential type
1888 : !> \param ft ...
1889 : !> \author Teodoro Laino [teo] 11.2005
1890 : ! **************************************************************************************************
1891 570017 : SUBROUTINE pair_potential_bmhft_clean(ft)
1892 : TYPE(ft_pot_type), POINTER :: ft
1893 :
1894 570017 : IF (.NOT. ASSOCIATED(ft)) RETURN
1895 24 : ft%A = 0.0_dp
1896 24 : ft%B = 0.0_dp
1897 24 : ft%C = 0.0_dp
1898 24 : ft%D = 0.0_dp
1899 : END SUBROUTINE pair_potential_bmhft_clean
1900 :
1901 : ! **************************************************************************************************
1902 : !> \brief Destroys the BMHFT potential type
1903 : !> \param ft ...
1904 : !> \author Teodoro Laino [teo] 11.2005
1905 : ! **************************************************************************************************
1906 525718 : SUBROUTINE pair_potential_bmhft_release(ft)
1907 : TYPE(ft_pot_type), POINTER :: ft
1908 :
1909 525718 : IF (ASSOCIATED(ft)) THEN
1910 24 : DEALLOCATE (ft)
1911 : END IF
1912 525718 : NULLIFY (ft)
1913 525718 : END SUBROUTINE pair_potential_bmhft_release
1914 :
1915 : ! **************************************************************************************************
1916 : !> \brief Creates the BMHFTD (damped TOSI-FUMI) potential type
1917 : !> \param ftd ...
1918 : !> \author Mathieu Salanne 05.2010
1919 : ! **************************************************************************************************
1920 132 : SUBROUTINE pair_potential_bmhftd_create(ftd)
1921 : TYPE(ftd_pot_type), POINTER :: ftd
1922 :
1923 132 : CPASSERT(.NOT. ASSOCIATED(ftd))
1924 528 : ALLOCATE (ftd)
1925 132 : CALL pair_potential_bmhftd_clean(ftd)
1926 132 : END SUBROUTINE pair_potential_bmhftd_create
1927 :
1928 : ! **************************************************************************************************
1929 : !> \brief Copy two BMHFTD (Damped TOSI-FUMI) potential type
1930 : !> \param ftd_source ...
1931 : !> \param ftd_dest ...
1932 : !> \author Mathieu Salanne 05.2010
1933 : ! **************************************************************************************************
1934 12530 : SUBROUTINE pair_potential_bmhftd_copy(ftd_source, ftd_dest)
1935 : TYPE(ftd_pot_type), POINTER :: ftd_source, ftd_dest
1936 :
1937 12530 : IF (.NOT. ASSOCIATED(ftd_source)) RETURN
1938 66 : IF (ASSOCIATED(ftd_dest)) CALL pair_potential_bmhftd_release(ftd_dest)
1939 66 : CALL pair_potential_bmhftd_create(ftd_dest)
1940 66 : ftd_dest%A = ftd_source%A
1941 66 : ftd_dest%B = ftd_source%B
1942 66 : ftd_dest%C = ftd_source%C
1943 66 : ftd_dest%D = ftd_source%D
1944 330 : ftd_dest%BD = ftd_source%BD
1945 : END SUBROUTINE pair_potential_bmhftd_copy
1946 :
1947 : ! **************************************************************************************************
1948 : !> \brief Cleans the BMHFTD (damped TOSI-FUMI) potential type
1949 : !> \param ftd ...
1950 : !> \author Mathieu Salanne
1951 : ! **************************************************************************************************
1952 570125 : SUBROUTINE pair_potential_bmhftd_clean(ftd)
1953 : TYPE(ftd_pot_type), POINTER :: ftd
1954 :
1955 570125 : IF (.NOT. ASSOCIATED(ftd)) RETURN
1956 132 : ftd%A = 0.0_dp
1957 132 : ftd%B = 0.0_dp
1958 132 : ftd%C = 0.0_dp
1959 132 : ftd%D = 0.0_dp
1960 396 : ftd%BD = 0.0_dp
1961 : END SUBROUTINE pair_potential_bmhftd_clean
1962 :
1963 : ! **************************************************************************************************
1964 : !> \brief Destroys the BMHFTD potential type
1965 : !> \param ftd ...
1966 : !> \author Mathieu Salanne 05.2010
1967 : ! **************************************************************************************************
1968 525718 : SUBROUTINE pair_potential_bmhftd_release(ftd)
1969 : TYPE(ftd_pot_type), POINTER :: ftd
1970 :
1971 525718 : IF (ASSOCIATED(ftd)) THEN
1972 132 : DEALLOCATE (ftd)
1973 : END IF
1974 525718 : NULLIFY (ftd)
1975 525718 : END SUBROUTINE pair_potential_bmhftd_release
1976 :
1977 : ! **************************************************************************************************
1978 : !> \brief Creates the IPBV potential type
1979 : !> \param ipbv ...
1980 : !> \author Teodoro Laino [teo] 11.2005
1981 : ! **************************************************************************************************
1982 96 : SUBROUTINE pair_potential_ipbv_create(ipbv)
1983 : TYPE(ipbv_pot_type), POINTER :: ipbv
1984 :
1985 96 : CPASSERT(.NOT. ASSOCIATED(ipbv))
1986 1536 : ALLOCATE (ipbv)
1987 96 : CALL pair_potential_ipbv_clean(ipbv)
1988 96 : END SUBROUTINE pair_potential_ipbv_create
1989 :
1990 : ! **************************************************************************************************
1991 : !> \brief Copy two IPBV potential type
1992 : !> \param ipbv_source ...
1993 : !> \param ipbv_dest ...
1994 : !> \author Teodoro Laino [teo] 11.2005
1995 : ! **************************************************************************************************
1996 12530 : SUBROUTINE pair_potential_ipbv_copy(ipbv_source, ipbv_dest)
1997 : TYPE(ipbv_pot_type), POINTER :: ipbv_source, ipbv_dest
1998 :
1999 12530 : IF (.NOT. ASSOCIATED(ipbv_source)) RETURN
2000 48 : IF (ASSOCIATED(ipbv_dest)) CALL pair_potential_ipbv_release(ipbv_dest)
2001 48 : CALL pair_potential_ipbv_create(ipbv_dest)
2002 1392 : ipbv_dest%a = ipbv_source%a
2003 48 : ipbv_dest%rcore = ipbv_source%rcore
2004 48 : ipbv_dest%b = ipbv_source%b
2005 48 : ipbv_dest%m = ipbv_source%m
2006 : END SUBROUTINE pair_potential_ipbv_copy
2007 :
2008 : ! **************************************************************************************************
2009 : !> \brief Creates the IPBV potential type
2010 : !> \param ipbv ...
2011 : !> \author Teodoro Laino [teo] 11.2005
2012 : ! **************************************************************************************************
2013 570089 : SUBROUTINE pair_potential_ipbv_clean(ipbv)
2014 : TYPE(ipbv_pot_type), POINTER :: ipbv
2015 :
2016 570089 : IF (.NOT. ASSOCIATED(ipbv)) RETURN
2017 1440 : ipbv%a = 0.0_dp
2018 96 : ipbv%rcore = 0.0_dp
2019 96 : ipbv%b = 0.0_dp
2020 96 : ipbv%m = 0.0_dp
2021 : END SUBROUTINE pair_potential_ipbv_clean
2022 :
2023 : ! **************************************************************************************************
2024 : !> \brief Destroys the IPBV potential type
2025 : !> \param ipbv ...
2026 : !> \author Teodoro Laino [teo] 11.2005
2027 : ! **************************************************************************************************
2028 525718 : SUBROUTINE pair_potential_ipbv_release(ipbv)
2029 : TYPE(ipbv_pot_type), POINTER :: ipbv
2030 :
2031 525718 : IF (ASSOCIATED(ipbv)) THEN
2032 96 : DEALLOCATE (ipbv)
2033 : END IF
2034 525718 : NULLIFY (ipbv)
2035 525718 : END SUBROUTINE pair_potential_ipbv_release
2036 :
2037 : ! **************************************************************************************************
2038 : !> \brief Creates the Buckingham 4 ranges potential type
2039 : !> \param buck4r ...
2040 : !> \author MI 10.2006
2041 : ! **************************************************************************************************
2042 526 : SUBROUTINE pair_potential_buck4r_create(buck4r)
2043 : TYPE(buck4ran_pot_type), POINTER :: buck4r
2044 :
2045 526 : CPASSERT(.NOT. ASSOCIATED(buck4r))
2046 13150 : ALLOCATE (buck4r)
2047 526 : CALL pair_potential_buck4r_clean(buck4r)
2048 526 : END SUBROUTINE pair_potential_buck4r_create
2049 :
2050 : ! **************************************************************************************************
2051 : !> \brief Copy two Buckingham 4 ranges potential type
2052 : !> \param buck4r_source ...
2053 : !> \param buck4r_dest ...
2054 : !> \author MI 10.2006
2055 : ! **************************************************************************************************
2056 12530 : SUBROUTINE pair_potential_buck4r_copy(buck4r_source, buck4r_dest)
2057 : TYPE(buck4ran_pot_type), POINTER :: buck4r_source, buck4r_dest
2058 :
2059 12530 : IF (.NOT. ASSOCIATED(buck4r_source)) RETURN
2060 264 : IF (ASSOCIATED(buck4r_dest)) CALL pair_potential_buck4r_release(buck4r_dest)
2061 264 : CALL pair_potential_buck4r_create(buck4r_dest)
2062 264 : buck4r_dest%a = buck4r_source%a
2063 264 : buck4r_dest%b = buck4r_source%b
2064 264 : buck4r_dest%c = buck4r_source%c
2065 264 : buck4r_dest%r1 = buck4r_source%r1
2066 264 : buck4r_dest%r2 = buck4r_source%r2
2067 264 : buck4r_dest%r3 = buck4r_source%r3
2068 6072 : buck4r_dest%poly1 = buck4r_source%poly1
2069 6072 : buck4r_dest%poly2 = buck4r_source%poly2
2070 264 : buck4r_dest%npoly1 = buck4r_source%npoly1
2071 264 : buck4r_dest%npoly2 = buck4r_source%npoly2
2072 : END SUBROUTINE pair_potential_buck4r_copy
2073 :
2074 : ! **************************************************************************************************
2075 : !> \brief Creates the Buckingham 4 ranges potential type
2076 : !> \param buck4r ...
2077 : !> \author MI 10.2006
2078 : ! **************************************************************************************************
2079 570519 : SUBROUTINE pair_potential_buck4r_clean(buck4r)
2080 : TYPE(buck4ran_pot_type), POINTER :: buck4r
2081 :
2082 570519 : IF (.NOT. ASSOCIATED(buck4r)) RETURN
2083 526 : buck4r%a = 0.0_dp
2084 526 : buck4r%b = 0.0_dp
2085 526 : buck4r%c = 0.0_dp
2086 526 : buck4r%r1 = 0.0_dp
2087 526 : buck4r%r2 = 0.0_dp
2088 526 : buck4r%r3 = 0.0_dp
2089 6312 : buck4r%poly1 = 0.0_dp
2090 526 : buck4r%npoly1 = 0
2091 6312 : buck4r%poly2 = 0.0_dp
2092 526 : buck4r%npoly2 = 0
2093 : END SUBROUTINE pair_potential_buck4r_clean
2094 :
2095 : ! **************************************************************************************************
2096 : !> \brief Destroys the Buckingham 4 ranges potential type
2097 : !> \param buck4r ...
2098 : !> \author MI 10.2006
2099 : ! **************************************************************************************************
2100 525718 : SUBROUTINE pair_potential_buck4r_release(buck4r)
2101 : TYPE(buck4ran_pot_type), POINTER :: buck4r
2102 :
2103 525718 : IF (ASSOCIATED(buck4r)) THEN
2104 526 : DEALLOCATE (buck4r)
2105 : END IF
2106 525718 : NULLIFY (buck4r)
2107 525718 : END SUBROUTINE pair_potential_buck4r_release
2108 :
2109 : ! **************************************************************************************************
2110 : !> \brief Creates the Buckingham plus Morse potential type
2111 : !> \param buckmo ...
2112 : !> \author MI 10.2006
2113 : ! **************************************************************************************************
2114 24 : SUBROUTINE pair_potential_buckmo_create(buckmo)
2115 : TYPE(buckmorse_pot_type), POINTER :: buckmo
2116 :
2117 24 : CPASSERT(.NOT. ASSOCIATED(buckmo))
2118 24 : ALLOCATE (buckmo)
2119 24 : CALL pair_potential_buckmo_clean(buckmo)
2120 24 : END SUBROUTINE pair_potential_buckmo_create
2121 :
2122 : ! **************************************************************************************************
2123 : !> \brief Copy two Buckingham plus Morse potential type
2124 : !> \param buckmo_source ...
2125 : !> \param buckmo_dest ...
2126 : !> \author MI 10.2006
2127 : ! **************************************************************************************************
2128 12530 : SUBROUTINE pair_potential_buckmo_copy(buckmo_source, buckmo_dest)
2129 : TYPE(buckmorse_pot_type), POINTER :: buckmo_source, buckmo_dest
2130 :
2131 12530 : IF (.NOT. ASSOCIATED(buckmo_source)) RETURN
2132 10 : IF (ASSOCIATED(buckmo_dest)) CALL pair_potential_buckmo_release(buckmo_dest)
2133 10 : CALL pair_potential_buckmo_create(buckmo_dest)
2134 10 : buckmo_dest%f0 = buckmo_source%f0
2135 10 : buckmo_dest%a1 = buckmo_source%a1
2136 10 : buckmo_dest%a2 = buckmo_source%a2
2137 10 : buckmo_dest%b1 = buckmo_source%b1
2138 10 : buckmo_dest%b2 = buckmo_source%b2
2139 10 : buckmo_dest%c = buckmo_source%c
2140 10 : buckmo_dest%d = buckmo_source%d
2141 10 : buckmo_dest%r0 = buckmo_source%r0
2142 10 : buckmo_dest%beta = buckmo_source%beta
2143 : END SUBROUTINE pair_potential_buckmo_copy
2144 :
2145 : ! **************************************************************************************************
2146 : !> \brief Creates the Buckingham plus Morse potential type
2147 : !> \param buckmo ...
2148 : !> \author MI 10.2006
2149 : ! **************************************************************************************************
2150 570017 : SUBROUTINE pair_potential_buckmo_clean(buckmo)
2151 : TYPE(buckmorse_pot_type), POINTER :: buckmo
2152 :
2153 570017 : IF (.NOT. ASSOCIATED(buckmo)) RETURN
2154 24 : buckmo%f0 = 0.0_dp
2155 24 : buckmo%a1 = 0.0_dp
2156 24 : buckmo%a2 = 0.0_dp
2157 24 : buckmo%b1 = 0.0_dp
2158 24 : buckmo%b2 = 0.0_dp
2159 24 : buckmo%c = 0.0_dp
2160 24 : buckmo%d = 0.0_dp
2161 24 : buckmo%r0 = 0.0_dp
2162 24 : buckmo%beta = 0.0_dp
2163 : END SUBROUTINE pair_potential_buckmo_clean
2164 :
2165 : ! **************************************************************************************************
2166 : !> \brief Destroys the Buckingham plus Morse potential type
2167 : !> \param buckmo ...
2168 : !> \author MI 10.2006
2169 : ! **************************************************************************************************
2170 525718 : SUBROUTINE pair_potential_buckmo_release(buckmo)
2171 : TYPE(buckmorse_pot_type), POINTER :: buckmo
2172 :
2173 525718 : IF (ASSOCIATED(buckmo)) THEN
2174 24 : DEALLOCATE (buckmo)
2175 : END IF
2176 525718 : NULLIFY (buckmo)
2177 525718 : END SUBROUTINE pair_potential_buckmo_release
2178 :
2179 : ! **************************************************************************************************
2180 : !> \brief Creates the Tersoff potential type
2181 : !> (Tersoff, J. PRB 39(8), 5566, 1989)
2182 : !> \param tersoff ...
2183 : ! **************************************************************************************************
2184 1568 : SUBROUTINE pair_potential_tersoff_create(tersoff)
2185 : TYPE(tersoff_pot_type), POINTER :: tersoff
2186 :
2187 1568 : CPASSERT(.NOT. ASSOCIATED(tersoff))
2188 1568 : ALLOCATE (tersoff)
2189 1568 : CALL pair_potential_tersoff_clean(tersoff)
2190 1568 : END SUBROUTINE pair_potential_tersoff_create
2191 :
2192 : ! **************************************************************************************************
2193 : !> \brief Copy two Tersoff potential type
2194 : !> (Tersoff, J. PRB 39(8), 5566, 1989)
2195 : !> \param tersoff_source ...
2196 : !> \param tersoff_dest ...
2197 : ! **************************************************************************************************
2198 12530 : SUBROUTINE pair_potential_tersoff_copy(tersoff_source, tersoff_dest)
2199 : TYPE(tersoff_pot_type), POINTER :: tersoff_source, tersoff_dest
2200 :
2201 12530 : IF (.NOT. ASSOCIATED(tersoff_source)) RETURN
2202 1524 : IF (ASSOCIATED(tersoff_dest)) CALL pair_potential_tersoff_release(tersoff_dest)
2203 1524 : CALL pair_potential_tersoff_create(tersoff_dest)
2204 1524 : tersoff_dest%A = tersoff_source%A
2205 1524 : tersoff_dest%B = tersoff_source%B
2206 1524 : tersoff_dest%lambda1 = tersoff_source%lambda1
2207 1524 : tersoff_dest%lambda2 = tersoff_source%lambda2
2208 1524 : tersoff_dest%alpha = tersoff_source%alpha
2209 1524 : tersoff_dest%beta = tersoff_source%beta
2210 1524 : tersoff_dest%n = tersoff_source%n
2211 1524 : tersoff_dest%c = tersoff_source%c
2212 1524 : tersoff_dest%d = tersoff_source%d
2213 1524 : tersoff_dest%h = tersoff_source%h
2214 1524 : tersoff_dest%lambda3 = tersoff_source%lambda3
2215 1524 : tersoff_dest%bigR = tersoff_source%bigR
2216 1524 : tersoff_dest%bigD = tersoff_source%bigD
2217 1524 : tersoff_dest%rcutsq = tersoff_source%rcutsq
2218 : END SUBROUTINE pair_potential_tersoff_copy
2219 :
2220 : ! **************************************************************************************************
2221 : !> \brief Creates the Tersoff potential type
2222 : !> (Tersoff, J. PRB 39(8), 5566, 1989)
2223 : !> \param tersoff ...
2224 : ! **************************************************************************************************
2225 571561 : SUBROUTINE pair_potential_tersoff_clean(tersoff)
2226 : TYPE(tersoff_pot_type), POINTER :: tersoff
2227 :
2228 571561 : IF (.NOT. ASSOCIATED(tersoff)) RETURN
2229 2974 : tersoff%A = 0.0_dp
2230 2974 : tersoff%B = 0.0_dp
2231 2974 : tersoff%lambda1 = 0.0_dp
2232 2974 : tersoff%lambda2 = 0.0_dp
2233 2974 : tersoff%alpha = 0.0_dp
2234 2974 : tersoff%beta = 0.0_dp
2235 2974 : tersoff%n = 0.0_dp
2236 2974 : tersoff%c = 0.0_dp
2237 2974 : tersoff%d = 0.0_dp
2238 2974 : tersoff%h = 0.0_dp
2239 2974 : tersoff%lambda3 = 0.0_dp
2240 2974 : tersoff%bigR = 0.0_dp
2241 2974 : tersoff%bigD = 0.0_dp
2242 2974 : tersoff%rcutsq = 0.0_dp
2243 : END SUBROUTINE pair_potential_tersoff_clean
2244 :
2245 : ! **************************************************************************************************
2246 : !> \brief Destroys the Tersoff
2247 : !> (Tersoff, J. PRB 39(8), 5566, 1989)
2248 : !> \param tersoff ...
2249 : ! **************************************************************************************************
2250 525718 : SUBROUTINE pair_potential_tersoff_release(tersoff)
2251 : TYPE(tersoff_pot_type), POINTER :: tersoff
2252 :
2253 525718 : IF (ASSOCIATED(tersoff)) THEN
2254 1568 : DEALLOCATE (tersoff)
2255 : END IF
2256 525718 : NULLIFY (tersoff)
2257 525718 : END SUBROUTINE pair_potential_tersoff_release
2258 :
2259 : ! **************************************************************************************************
2260 : !> \brief Creates the Siepmann-Sprik potential type
2261 : !> (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995)
2262 : !> \param siepmann ...
2263 : ! **************************************************************************************************
2264 10 : SUBROUTINE pair_potential_siepmann_create(siepmann)
2265 : TYPE(siepmann_pot_type), POINTER :: siepmann
2266 :
2267 10 : CPASSERT(.NOT. ASSOCIATED(siepmann))
2268 10 : ALLOCATE (siepmann)
2269 10 : CALL pair_potential_siepmann_clean(siepmann)
2270 10 : END SUBROUTINE pair_potential_siepmann_create
2271 : ! **************************************************************************************************
2272 : !> \brief Copy two Siepmann potential type
2273 : !> (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995)
2274 : !> \param siepmann_source ...
2275 : !> \param siepmann_dest ...
2276 : ! **************************************************************************************************
2277 12530 : SUBROUTINE pair_potential_siepmann_copy(siepmann_source, siepmann_dest)
2278 : TYPE(siepmann_pot_type), POINTER :: siepmann_source, siepmann_dest
2279 :
2280 12530 : IF (.NOT. ASSOCIATED(siepmann_source)) RETURN
2281 5 : IF (ASSOCIATED(siepmann_dest)) CALL pair_potential_siepmann_release(siepmann_dest)
2282 5 : CALL pair_potential_siepmann_create(siepmann_dest)
2283 5 : siepmann_dest%B = siepmann_source%B
2284 5 : siepmann_dest%D = siepmann_source%D
2285 5 : siepmann_dest%E = siepmann_source%E
2286 5 : siepmann_dest%F = siepmann_source%F
2287 5 : siepmann_dest%beta = siepmann_source%beta
2288 5 : siepmann_dest%rcutsq = siepmann_source%rcutsq
2289 5 : siepmann_dest%allow_oh_formation = siepmann_source%allow_oh_formation
2290 5 : siepmann_dest%allow_h3o_formation = siepmann_source%allow_h3o_formation
2291 5 : siepmann_dest%allow_o_formation = siepmann_source%allow_o_formation
2292 :
2293 : END SUBROUTINE pair_potential_siepmann_copy
2294 :
2295 : ! **************************************************************************************************
2296 : !> \brief Creates the Siepmann-Sprik potential type
2297 : !> (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995)
2298 : !> \param siepmann ...
2299 : ! **************************************************************************************************
2300 570003 : SUBROUTINE pair_potential_siepmann_clean(siepmann)
2301 : TYPE(siepmann_pot_type), POINTER :: siepmann
2302 :
2303 570003 : IF (.NOT. ASSOCIATED(siepmann)) RETURN
2304 10 : siepmann%B = 0.0_dp
2305 10 : siepmann%D = 0.0_dp
2306 10 : siepmann%E = 0.0_dp
2307 10 : siepmann%F = 0.0_dp
2308 10 : siepmann%beta = 0.0_dp
2309 10 : siepmann%rcutsq = 0.0_dp
2310 10 : siepmann%allow_oh_formation = .FALSE.
2311 10 : siepmann%allow_h3o_formation = .FALSE.
2312 10 : siepmann%allow_o_formation = .FALSE.
2313 :
2314 : END SUBROUTINE pair_potential_siepmann_clean
2315 :
2316 : ! **************************************************************************************************
2317 : !> \brief Destroys the Siepmann-Sprik potential
2318 : !> (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995)
2319 : !> \param siepmann ...
2320 : ! **************************************************************************************************
2321 525718 : SUBROUTINE pair_potential_siepmann_release(siepmann)
2322 : TYPE(siepmann_pot_type), POINTER :: siepmann
2323 :
2324 525718 : IF (ASSOCIATED(siepmann)) THEN
2325 10 : DEALLOCATE (siepmann)
2326 : END IF
2327 525718 : NULLIFY (siepmann)
2328 525718 : END SUBROUTINE pair_potential_siepmann_release
2329 :
2330 : ! **************************************************************************************************
2331 : !> \brief Creates the GAL19 potential type
2332 : !> (??)
2333 : !> \param gal ...
2334 : ! **************************************************************************************************
2335 2 : SUBROUTINE pair_potential_gal_create(gal)
2336 : TYPE(gal_pot_type), POINTER :: gal
2337 :
2338 2 : CPASSERT(.NOT. ASSOCIATED(gal))
2339 2 : ALLOCATE (gal)
2340 2 : CALL pair_potential_gal_clean(gal)
2341 2 : END SUBROUTINE pair_potential_gal_create
2342 :
2343 : ! **************************************************************************************************
2344 : !> \brief Copy two GAL potential type
2345 : !> (??)
2346 : !> \param gal_source ...
2347 : !> \param gal_dest ...
2348 : ! **************************************************************************************************
2349 12530 : SUBROUTINE pair_potential_gal_copy(gal_source, gal_dest)
2350 : TYPE(gal_pot_type), POINTER :: gal_source, gal_dest
2351 :
2352 12530 : IF (.NOT. ASSOCIATED(gal_source)) RETURN
2353 1 : IF (ASSOCIATED(gal_dest)) CALL pair_potential_gal_release(gal_dest)
2354 1 : CALL pair_potential_gal_create(gal_dest)
2355 1 : gal_dest%met1 = gal_source%met1
2356 1 : gal_dest%met2 = gal_source%met2
2357 1 : gal_dest%epsilon = gal_source%epsilon
2358 1 : gal_dest%bxy = gal_source%bxy
2359 1 : gal_dest%bz = gal_source%bz
2360 1 : gal_dest%r1 = gal_source%r1
2361 1 : gal_dest%r2 = gal_source%r2
2362 1 : gal_dest%a1 = gal_source%a1
2363 1 : gal_dest%a2 = gal_source%a2
2364 1 : gal_dest%a3 = gal_source%a3
2365 1 : gal_dest%a4 = gal_source%a4
2366 1 : gal_dest%a = gal_source%a
2367 1 : gal_dest%b = gal_source%b
2368 1 : gal_dest%c = gal_source%c
2369 3 : ALLOCATE (gal_dest%gcn(SIZE(gal_source%gcn)))
2370 1741 : gal_dest%gcn = gal_source%gcn
2371 1 : gal_dest%express = gal_source%express
2372 1 : gal_dest%rcutsq = gal_source%rcutsq
2373 :
2374 : END SUBROUTINE pair_potential_gal_copy
2375 :
2376 : ! **************************************************************************************************
2377 : !> \brief Creates the GAL19 potential type
2378 : !> (??)
2379 : !> \param gal ...
2380 : ! **************************************************************************************************
2381 569995 : SUBROUTINE pair_potential_gal_clean(gal)
2382 : TYPE(gal_pot_type), POINTER :: gal
2383 :
2384 569995 : IF (.NOT. ASSOCIATED(gal)) RETURN
2385 2 : gal%epsilon = 0.0_dp
2386 2 : gal%bxy = 0.0_dp
2387 2 : gal%bz = 0.0_dp
2388 2 : gal%r1 = 0.0_dp
2389 2 : gal%r2 = 0.0_dp
2390 2 : gal%a1 = 0.0_dp
2391 2 : gal%a2 = 0.0_dp
2392 2 : gal%a3 = 0.0_dp
2393 2 : gal%a4 = 0.0_dp
2394 2 : gal%a = 0.0_dp
2395 2 : gal%b = 0.0_dp
2396 2 : gal%c = 0.0_dp
2397 2 : gal%rcutsq = 0.0_dp
2398 2 : gal%express = .FALSE.
2399 :
2400 : END SUBROUTINE pair_potential_gal_clean
2401 :
2402 : ! **************************************************************************************************
2403 : !> \brief Destroys the GAL19 potential
2404 : !> (??)
2405 : !> \param gal ...
2406 : ! **************************************************************************************************
2407 525718 : SUBROUTINE pair_potential_gal_release(gal)
2408 : TYPE(gal_pot_type), POINTER :: gal
2409 :
2410 525718 : IF (ASSOCIATED(gal)) THEN
2411 2 : DEALLOCATE (gal%gcn)
2412 2 : DEALLOCATE (gal)
2413 : END IF
2414 525718 : NULLIFY (gal)
2415 525718 : END SUBROUTINE pair_potential_gal_release
2416 :
2417 : ! **************************************************************************************************
2418 : !> \brief Creates the GAL21 potential type
2419 : !> (??)
2420 : !> \param gal21 ...
2421 : ! **************************************************************************************************
2422 2 : SUBROUTINE pair_potential_gal21_create(gal21)
2423 : TYPE(gal21_pot_type), POINTER :: gal21
2424 :
2425 2 : CPASSERT(.NOT. ASSOCIATED(gal21))
2426 2 : ALLOCATE (gal21)
2427 2 : CALL pair_potential_gal21_clean(gal21)
2428 2 : END SUBROUTINE pair_potential_gal21_create
2429 :
2430 : ! **************************************************************************************************
2431 : !> \brief Copy two GAL21 potential type
2432 : !> (??)
2433 : !> \param gal21_source ...
2434 : !> \param gal21_dest ...
2435 : ! **************************************************************************************************
2436 12530 : SUBROUTINE pair_potential_gal21_copy(gal21_source, gal21_dest)
2437 : TYPE(gal21_pot_type), POINTER :: gal21_source, gal21_dest
2438 :
2439 12530 : IF (.NOT. ASSOCIATED(gal21_source)) RETURN
2440 1 : IF (ASSOCIATED(gal21_dest)) CALL pair_potential_gal21_release(gal21_dest)
2441 1 : CALL pair_potential_gal21_create(gal21_dest)
2442 1 : gal21_dest%met1 = gal21_source%met1
2443 1 : gal21_dest%met2 = gal21_source%met2
2444 1 : gal21_dest%epsilon1 = gal21_source%epsilon1
2445 1 : gal21_dest%epsilon2 = gal21_source%epsilon2
2446 1 : gal21_dest%epsilon3 = gal21_source%epsilon3
2447 1 : gal21_dest%bxy1 = gal21_source%bxy1
2448 1 : gal21_dest%bxy2 = gal21_source%bxy2
2449 1 : gal21_dest%bz1 = gal21_source%bz1
2450 1 : gal21_dest%bz2 = gal21_source%bz2
2451 1 : gal21_dest%r1 = gal21_source%r1
2452 1 : gal21_dest%r2 = gal21_source%r2
2453 1 : gal21_dest%a11 = gal21_source%a11
2454 1 : gal21_dest%a12 = gal21_source%a12
2455 1 : gal21_dest%a13 = gal21_source%a13
2456 1 : gal21_dest%a21 = gal21_source%a21
2457 1 : gal21_dest%a22 = gal21_source%a22
2458 1 : gal21_dest%a23 = gal21_source%a23
2459 1 : gal21_dest%a31 = gal21_source%a31
2460 1 : gal21_dest%a32 = gal21_source%a32
2461 1 : gal21_dest%a33 = gal21_source%a33
2462 1 : gal21_dest%a41 = gal21_source%a41
2463 1 : gal21_dest%a42 = gal21_source%a42
2464 1 : gal21_dest%a43 = gal21_source%a43
2465 1 : gal21_dest%AO1 = gal21_source%AO1
2466 1 : gal21_dest%AO2 = gal21_source%AO2
2467 1 : gal21_dest%BO1 = gal21_source%BO1
2468 1 : gal21_dest%BO2 = gal21_source%BO2
2469 1 : gal21_dest%c = gal21_source%c
2470 1 : gal21_dest%AH1 = gal21_source%AH1
2471 1 : gal21_dest%AH2 = gal21_source%AH2
2472 1 : gal21_dest%BH1 = gal21_source%BH1
2473 1 : gal21_dest%BH2 = gal21_source%BH2
2474 3 : ALLOCATE (gal21_dest%gcn(SIZE(gal21_source%gcn)))
2475 1741 : gal21_dest%gcn = gal21_source%gcn
2476 1 : gal21_dest%express = gal21_source%express
2477 1 : gal21_dest%rcutsq = gal21_source%rcutsq
2478 :
2479 : END SUBROUTINE pair_potential_gal21_copy
2480 :
2481 : ! **************************************************************************************************
2482 : !> \brief Creates the GAL21 potential type
2483 : !> (??)
2484 : !> \param gal21 ...
2485 : ! **************************************************************************************************
2486 569995 : SUBROUTINE pair_potential_gal21_clean(gal21)
2487 : TYPE(gal21_pot_type), POINTER :: gal21
2488 :
2489 569995 : IF (.NOT. ASSOCIATED(gal21)) RETURN
2490 2 : gal21%epsilon1 = 0.0_dp
2491 2 : gal21%epsilon2 = 0.0_dp
2492 2 : gal21%epsilon3 = 0.0_dp
2493 2 : gal21%bxy1 = 0.0_dp
2494 2 : gal21%bxy2 = 0.0_dp
2495 2 : gal21%bz1 = 0.0_dp
2496 2 : gal21%bz2 = 0.0_dp
2497 2 : gal21%r1 = 0.0_dp
2498 2 : gal21%r2 = 0.0_dp
2499 2 : gal21%a11 = 0.0_dp
2500 2 : gal21%a12 = 0.0_dp
2501 2 : gal21%a13 = 0.0_dp
2502 2 : gal21%a21 = 0.0_dp
2503 2 : gal21%a22 = 0.0_dp
2504 2 : gal21%a23 = 0.0_dp
2505 2 : gal21%a31 = 0.0_dp
2506 2 : gal21%a32 = 0.0_dp
2507 2 : gal21%a33 = 0.0_dp
2508 2 : gal21%a41 = 0.0_dp
2509 2 : gal21%a42 = 0.0_dp
2510 2 : gal21%a43 = 0.0_dp
2511 2 : gal21%AO1 = 0.0_dp
2512 2 : gal21%AO2 = 0.0_dp
2513 2 : gal21%BO1 = 0.0_dp
2514 2 : gal21%BO2 = 0.0_dp
2515 2 : gal21%c = 0.0_dp
2516 2 : gal21%AH1 = 0.0_dp
2517 2 : gal21%AH2 = 0.0_dp
2518 2 : gal21%BH1 = 0.0_dp
2519 2 : gal21%BH2 = 0.0_dp
2520 2 : gal21%rcutsq = 0.0_dp
2521 2 : gal21%express = .FALSE.
2522 :
2523 : END SUBROUTINE pair_potential_gal21_clean
2524 :
2525 : ! **************************************************************************************************
2526 : !> \brief Destroys the GAL21 potential
2527 : !> (??)
2528 : !> \param gal21 ...
2529 : ! **************************************************************************************************
2530 525718 : SUBROUTINE pair_potential_gal21_release(gal21)
2531 : TYPE(gal21_pot_type), POINTER :: gal21
2532 :
2533 525718 : IF (ASSOCIATED(gal21)) THEN
2534 2 : DEALLOCATE (gal21%gcn)
2535 2 : DEALLOCATE (gal21)
2536 : END IF
2537 525718 : NULLIFY (gal21)
2538 525718 : END SUBROUTINE pair_potential_gal21_release
2539 :
2540 : ! **************************************************************************************************
2541 : !> \brief Creates the TABPOT potential type
2542 : !> \param tab ...
2543 : !> \author Alex Mironenko, Da Teng 2019-2022
2544 : ! **************************************************************************************************
2545 48 : SUBROUTINE pair_potential_tab_create(tab)
2546 : TYPE(tab_pot_type), POINTER :: tab
2547 :
2548 48 : CPASSERT(.NOT. ASSOCIATED(tab))
2549 48 : ALLOCATE (tab)
2550 : NULLIFY (tab%r, tab%e, tab%f)
2551 48 : CALL pair_potential_tab_clean(tab)
2552 48 : END SUBROUTINE pair_potential_tab_create
2553 :
2554 : ! **************************************************************************************************
2555 : !> \brief Copy two TABPOT potential type
2556 : !> \param tab_source ...
2557 : !> \param tab_dest ...
2558 : ! **************************************************************************************************
2559 12530 : SUBROUTINE pair_potential_tab_copy(tab_source, tab_dest)
2560 : TYPE(tab_pot_type), POINTER :: tab_source, tab_dest
2561 :
2562 12530 : IF (.NOT. ASSOCIATED(tab_source)) RETURN
2563 24 : IF (ASSOCIATED(tab_dest)) CALL pair_potential_tab_release(tab_dest)
2564 24 : CALL pair_potential_tab_create(tab_dest)
2565 24 : tab_dest%tabpot_file_name = tab_source%tabpot_file_name
2566 24 : tab_dest%dr = tab_source%dr
2567 24 : tab_dest%rcut = tab_source%rcut
2568 24 : tab_dest%npoints = tab_source%npoints
2569 24 : tab_dest%index = tab_source%index
2570 : ! Allocate arrays with the proper size
2571 24 : CALL reallocate(tab_dest%r, 1, tab_dest%npoints)
2572 24 : CALL reallocate(tab_dest%e, 1, tab_dest%npoints)
2573 24 : CALL reallocate(tab_dest%f, 1, tab_dest%npoints)
2574 43800 : tab_dest%r = tab_source%r
2575 43800 : tab_dest%e = tab_source%e
2576 43800 : tab_dest%f = tab_source%f
2577 : END SUBROUTINE pair_potential_tab_copy
2578 :
2579 : ! **************************************************************************************************
2580 : !> \brief Creates the TABPOT potential type
2581 : !> \param tab ...
2582 : ! **************************************************************************************************
2583 570041 : SUBROUTINE pair_potential_tab_clean(tab)
2584 : TYPE(tab_pot_type), POINTER :: tab
2585 :
2586 570041 : IF (.NOT. ASSOCIATED(tab)) RETURN
2587 48 : tab%tabpot_file_name = 'NULL'
2588 48 : tab%dr = 0.0_dp
2589 48 : tab%rcut = 0.0_dp
2590 48 : tab%npoints = 0
2591 48 : tab%index = 0
2592 48 : CALL reallocate(tab%r, 1, tab%npoints)
2593 48 : CALL reallocate(tab%e, 1, tab%npoints)
2594 48 : CALL reallocate(tab%f, 1, tab%npoints)
2595 :
2596 : END SUBROUTINE pair_potential_tab_clean
2597 :
2598 : ! **************************************************************************************************
2599 : !> \brief Destroys the TABPOT potential type
2600 : !> \param tab ...
2601 : ! **************************************************************************************************
2602 525718 : SUBROUTINE pair_potential_tab_release(tab)
2603 : TYPE(tab_pot_type), POINTER :: tab
2604 :
2605 525718 : IF (ASSOCIATED(tab)) THEN
2606 48 : IF (ASSOCIATED(tab%r)) THEN
2607 48 : DEALLOCATE (tab%r)
2608 : END IF
2609 48 : IF (ASSOCIATED(tab%e)) THEN
2610 48 : DEALLOCATE (tab%e)
2611 : END IF
2612 48 : IF (ASSOCIATED(tab%f)) THEN
2613 48 : DEALLOCATE (tab%f)
2614 : END IF
2615 48 : DEALLOCATE (tab)
2616 : END IF
2617 525718 : END SUBROUTINE pair_potential_tab_release
2618 :
2619 0 : END MODULE pair_potential_types
2620 :
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