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 : allegro_pot_type, &
113 : deepmd_pot_type, &
114 : ace_pot_type, &
115 : tersoff_pot_type, &
116 : siepmann_pot_type, &
117 : gal_pot_type, &
118 : gal21_pot_type, &
119 : tab_pot_type
120 :
121 : PUBLIC :: pair_potential_lj_create
122 : PUBLIC :: compare_pot
123 :
124 : ! **************************************************************************************************
125 : TYPE ipbv_pot_type
126 : REAL(KIND=dp), DIMENSION(2:15) :: a = 0.0_dp
127 : REAL(KIND=dp) :: rcore = 0.0_dp
128 : REAL(KIND=dp) :: m = 0.0_dp
129 : REAL(KIND=dp) :: b = 0.0_dp
130 : END TYPE ipbv_pot_type
131 :
132 : ! **************************************************************************************************
133 : TYPE lj_pot_type
134 : REAL(KIND=dp) :: epsilon = 0.0_dp
135 : REAL(KIND=dp) :: sigma6 = 0.0_dp
136 : REAL(KIND=dp) :: sigma12 = 0.0_dp
137 : END TYPE Lj_pot_type
138 :
139 : ! **************************************************************************************************
140 : TYPE ft_pot_type
141 : REAL(KIND=dp) :: A = 0.0_dp
142 : REAL(KIND=dp) :: B = 0.0_dp
143 : REAL(KIND=dp) :: C = 0.0_dp
144 : REAL(KIND=dp) :: D = 0.0_dp
145 : END TYPE ft_pot_type
146 :
147 : ! **************************************************************************************************
148 : TYPE ftd_pot_type
149 : REAL(KIND=dp) :: A = 0.0_dp
150 : REAL(KIND=dp) :: B = 0.0_dp
151 : REAL(KIND=dp) :: C = 0.0_dp
152 : REAL(KIND=dp) :: D = 0.0_dp
153 : REAL(KIND=dp), DIMENSION(2) :: BD = 0.0_dp
154 : END TYPE ftd_pot_type
155 :
156 : ! **************************************************************************************************
157 : TYPE williams_pot_type
158 : REAL(KIND=dp) :: a = 0.0_dp
159 : REAL(KIND=dp) :: b = 0.0_dp
160 : REAL(KIND=dp) :: c = 0.0_dp
161 : END TYPE williams_pot_type
162 :
163 : ! **************************************************************************************************
164 : TYPE goodwin_pot_type
165 : REAL(KIND=dp) :: vr0 = 0.0_dp
166 : REAL(KIND=dp) :: m = 0.0_dp, mc = 0.0_dp
167 : REAL(KIND=dp) :: d = 0.0_dp, dc = 0.0_dp
168 : END TYPE goodwin_pot_type
169 :
170 : ! **************************************************************************************************
171 : TYPE eam_pot_type
172 : CHARACTER(LEN=default_path_length) :: eam_file_name = ""
173 : INTEGER :: npoints = 0
174 : REAL(KIND=dp) :: drar = 0.0_dp, drhoar = 0.0_dp, acutal = 0.0_dp
175 : REAL(KIND=dp), POINTER, DIMENSION(:) :: rho => NULL(), phi => NULL(), frho => NULL(), rhoval => NULL(), rval => NULL()
176 : REAL(KIND=dp), POINTER, DIMENSION(:) :: rhop => NULL(), phip => NULL(), frhop => NULL()
177 : END TYPE eam_pot_type
178 :
179 : ! **************************************************************************************************
180 : TYPE ace_pot_type
181 : CHARACTER(LEN=default_path_length) :: ace_file_name = 'NULL'
182 : INTEGER :: atom_ace_type = 0
183 : TYPE(ace_model_type) :: model = ace_model_type()
184 : END TYPE ace_pot_type
185 :
186 : ! **************************************************************************************************
187 : TYPE deepmd_pot_type
188 : CHARACTER(LEN=default_path_length) :: deepmd_file_name = 'NULL'
189 : INTEGER :: atom_deepmd_type = 0
190 : END TYPE deepmd_pot_type
191 :
192 : ! **************************************************************************************************
193 : TYPE nequip_pot_type
194 : CHARACTER(LEN=default_path_length) :: nequip_file_name = 'NULL', nequip_version = 'NULL', &
195 : unit_coords = 'NULL', unit_forces = 'NULL', &
196 : unit_energy = 'NULL', unit_cell = 'NULL'
197 : CHARACTER(LEN=100), DIMENSION(:), ALLOCATABLE :: type_names_torch
198 : REAL(KIND=dp) :: rcutsq = 0.0_dp, unit_coords_val = 1.0_dp, &
199 : unit_forces_val = 1.0_dp, unit_energy_val = 1.0_dp, &
200 : unit_cell_val = 1.0_dp
201 : LOGICAL :: do_nequip_sp = .FALSE.
202 : END TYPE nequip_pot_type
203 :
204 : ! **************************************************************************************************
205 : TYPE allegro_pot_type
206 : CHARACTER(LEN=default_path_length) :: allegro_file_name = 'NULL', unit_cell = 'NULL', &
207 : nequip_version = 'NULL', unit_coords = 'NULL', &
208 : unit_forces = 'NULL', unit_energy = 'NULL'
209 :
210 : CHARACTER(LEN=100), DIMENSION(:), ALLOCATABLE :: type_names_torch
211 :
212 : REAL(KIND=dp) :: rcutsq = 0.0_dp, unit_coords_val = 1.0_dp, &
213 : unit_forces_val = 1.0_dp, unit_cell_val = 1.0_dp, &
214 : unit_energy_val = 1.0_dp
215 : LOGICAL :: do_allegro_sp = .FALSE.
216 : END TYPE allegro_pot_type
217 :
218 : ! **************************************************************************************************
219 : TYPE buck4ran_pot_type
220 : REAL(KIND=dp) :: a = 0.0_dp
221 : REAL(KIND=dp) :: b = 0.0_dp
222 : REAL(KIND=dp) :: c = 0.0_dp
223 : REAL(KIND=dp) :: r1 = 0.0_dp
224 : REAL(KIND=dp) :: r2 = 0.0_dp
225 : REAL(KIND=dp) :: r3 = 0.0_dp
226 : INTEGER :: npoly1 = 0, npoly2 = 0
227 : REAL(KIND=dp), DIMENSION(0:10) :: poly1 = 0.0_dp
228 : REAL(KIND=dp), DIMENSION(0:10) :: poly2 = 0.0_dp
229 : END TYPE buck4ran_pot_type
230 :
231 : ! **************************************************************************************************
232 : TYPE buckmorse_pot_type
233 : REAL(KIND=dp) :: f0 = 0.0_dp
234 : REAL(KIND=dp) :: a1 = 0.0_dp
235 : REAL(KIND=dp) :: a2 = 0.0_dp
236 : REAL(KIND=dp) :: b1 = 0.0_dp
237 : REAL(KIND=dp) :: b2 = 0.0_dp
238 : REAL(KIND=dp) :: c = 0.0_dp
239 : REAL(KIND=dp) :: d = 0.0_dp
240 : REAL(KIND=dp) :: r0 = 0.0_dp
241 : REAL(KIND=dp) :: beta = 0.0_dp
242 : END TYPE buckmorse_pot_type
243 :
244 : ! **************************************************************************************************
245 : TYPE gp_pot_type
246 : INTEGER :: myid = 0
247 : CHARACTER(LEN=default_path_length) :: potential = ""
248 : CHARACTER(LEN=default_string_length), &
249 : POINTER, DIMENSION(:) :: parameters => NULL(), units => NULL()
250 : CHARACTER(LEN=default_string_length) :: variables = ""
251 : REAL(KIND=dp), DIMENSION(:), POINTER :: values => NULL()
252 : END TYPE gp_pot_type
253 :
254 : ! **************************************************************************************************
255 : TYPE tersoff_pot_type
256 : ! Get this stuff from the PRB V38, N14 9902 (1988) by Tersoff
257 : REAL(KIND=dp) :: A = 0.0_dp
258 : REAL(KIND=dp) :: B = 0.0_dp
259 : REAL(KIND=dp) :: lambda1 = 0.0_dp
260 : REAL(KIND=dp) :: lambda2 = 0.0_dp
261 : REAL(KIND=dp) :: alpha = 0.0_dp
262 : REAL(KIND=dp) :: beta = 0.0_dp
263 : REAL(KIND=dp) :: n = 0.0_dp
264 : REAL(KIND=dp) :: c = 0.0_dp
265 : REAL(KIND=dp) :: d = 0.0_dp
266 : REAL(KIND=dp) :: h = 0.0_dp
267 : REAL(KIND=dp) :: lambda3 = 0.0_dp
268 : REAL(KIND=dp) :: bigR = 0.0_dp ! Used to be R = Rij + D
269 : REAL(KIND=dp) :: bigD = 0.0_dp ! Used to be D = Rij - D
270 : REAL(KIND=dp) :: rcutsq = 0.0_dp ! Always set to (bigR+bigD)^2
271 : END TYPE tersoff_pot_type
272 :
273 : ! **************************************************************************************************
274 : TYPE siepmann_pot_type
275 : REAL(KIND=dp) :: B = 0.0_dp
276 : REAL(KIND=dp) :: D = 0.0_dp
277 : REAL(KIND=dp) :: E = 0.0_dp
278 : REAL(KIND=dp) :: F = 0.0_dp
279 : REAL(KIND=dp) :: beta = 0.0_dp
280 : REAL(KIND=dp) :: rcutsq = 0.0_dp
281 : LOGICAL :: allow_oh_formation = .FALSE.
282 : LOGICAL :: allow_h3o_formation = .FALSE.
283 : LOGICAL :: allow_o_formation = .FALSE.
284 : END TYPE siepmann_pot_type
285 :
286 : ! **************************************************************************************************
287 : TYPE gal_pot_type
288 : CHARACTER(LEN=2) :: met1 = ""
289 : CHARACTER(LEN=2) :: met2 = ""
290 : REAL(KIND=dp) :: epsilon = 0.0_dp
291 : REAL(KIND=dp) :: bxy = 0.0_dp
292 : REAL(KIND=dp) :: bz = 0.0_dp
293 : REAL(KIND=dp) :: r1 = 0.0_dp
294 : REAL(KIND=dp) :: r2 = 0.0_dp
295 : REAL(KIND=dp) :: a1 = 0.0_dp
296 : REAL(KIND=dp) :: a2 = 0.0_dp
297 : REAL(KIND=dp) :: a3 = 0.0_dp
298 : REAL(KIND=dp) :: a4 = 0.0_dp
299 : REAL(KIND=dp) :: a = 0.0_dp
300 : REAL(KIND=dp) :: b = 0.0_dp
301 : REAL(KIND=dp) :: c = 0.0_dp
302 : REAL(KIND=dp), POINTER, DIMENSION(:) :: gcn => NULL()
303 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: n_vectors
304 : REAL(KIND=dp) :: rcutsq = 0.0_dp
305 : LOGICAL :: express = .FALSE.
306 : END TYPE gal_pot_type
307 :
308 : ! **************************************************************************************************
309 :
310 : TYPE gal21_pot_type
311 : CHARACTER(LEN=2) :: met1 = ""
312 : CHARACTER(LEN=2) :: met2 = ""
313 : REAL(KIND=dp) :: epsilon1 = 0.0_dp
314 : REAL(KIND=dp) :: epsilon2 = 0.0_dp
315 : REAL(KIND=dp) :: epsilon3 = 0.0_dp
316 : REAL(KIND=dp) :: bxy1 = 0.0_dp
317 : REAL(KIND=dp) :: bxy2 = 0.0_dp
318 : REAL(KIND=dp) :: bz1 = 0.0_dp
319 : REAL(KIND=dp) :: bz2 = 0.0_dp
320 : REAL(KIND=dp) :: r1 = 0.0_dp
321 : REAL(KIND=dp) :: r2 = 0.0_dp
322 : REAL(KIND=dp) :: a11 = 0.0_dp
323 : REAL(KIND=dp) :: a12 = 0.0_dp
324 : REAL(KIND=dp) :: a13 = 0.0_dp
325 : REAL(KIND=dp) :: a21 = 0.0_dp
326 : REAL(KIND=dp) :: a22 = 0.0_dp
327 : REAL(KIND=dp) :: a23 = 0.0_dp
328 : REAL(KIND=dp) :: a31 = 0.0_dp
329 : REAL(KIND=dp) :: a32 = 0.0_dp
330 : REAL(KIND=dp) :: a33 = 0.0_dp
331 : REAL(KIND=dp) :: a41 = 0.0_dp
332 : REAL(KIND=dp) :: a42 = 0.0_dp
333 : REAL(KIND=dp) :: a43 = 0.0_dp
334 : REAL(KIND=dp) :: AO1 = 0.0_dp
335 : REAL(KIND=dp) :: AO2 = 0.0_dp
336 : REAL(KIND=dp) :: BO1 = 0.0_dp
337 : REAL(KIND=dp) :: BO2 = 0.0_dp
338 : REAL(KIND=dp) :: c = 0.0_dp
339 : REAL(KIND=dp) :: AH1 = 0.0_dp
340 : REAL(KIND=dp) :: AH2 = 0.0_dp
341 : REAL(KIND=dp) :: BH1 = 0.0_dp
342 : REAL(KIND=dp) :: BH2 = 0.0_dp
343 : REAL(KIND=dp), POINTER, DIMENSION(:) :: gcn => NULL()
344 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: n_vectors
345 : REAL(KIND=dp) :: rcutsq = 0.0_dp
346 : LOGICAL :: express = .FALSE.
347 : END TYPE gal21_pot_type
348 :
349 : ! **************************************************************************************************
350 :
351 : TYPE tab_pot_type
352 : CHARACTER(LEN=default_path_length) :: tabpot_file_name = ""
353 : INTEGER :: npoints = 0, index = 0
354 : REAL(KIND=dp) :: dr = 0.0_dp, rcut = 0.0_dp
355 : REAL(KIND=dp), POINTER, DIMENSION(:) :: r => NULL(), e => NULL(), f => NULL()
356 : END TYPE tab_pot_type
357 :
358 : ! **************************************************************************************************
359 :
360 : TYPE pot_set_type
361 : REAL(KIND=dp) :: rmin = 0.0_dp, rmax = 0.0_dp
362 : TYPE(ipbv_pot_type), POINTER :: ipbv => NULL()
363 : TYPE(gp_pot_type), POINTER :: gp => NULL()
364 : TYPE(lj_pot_type), POINTER :: lj => NULL()
365 : TYPE(ft_pot_type), POINTER :: ft => NULL()
366 : TYPE(williams_pot_type), POINTER :: willis => NULL()
367 : TYPE(goodwin_pot_type), POINTER :: goodwin => NULL()
368 : TYPE(eam_pot_type), POINTER :: eam => NULL()
369 : TYPE(nequip_pot_type), POINTER :: nequip => NULL()
370 : TYPE(allegro_pot_type), POINTER :: allegro => NULL()
371 : TYPE(ace_pot_type), POINTER :: ace => NULL()
372 : TYPE(deepmd_pot_type), POINTER :: deepmd => NULL()
373 : TYPE(buck4ran_pot_type), POINTER :: buck4r => NULL()
374 : TYPE(buckmorse_pot_type), POINTER :: buckmo => NULL()
375 : TYPE(tersoff_pot_type), POINTER :: tersoff => NULL()
376 : TYPE(siepmann_pot_type), POINTER :: siepmann => NULL()
377 : TYPE(gal_pot_type), POINTER :: gal => NULL()
378 : TYPE(gal21_pot_type), POINTER :: gal21 => NULL()
379 : TYPE(ftd_pot_type), POINTER :: ftd => NULL()
380 : TYPE(tab_pot_type), POINTER :: tab => NULL()
381 : END TYPE pot_set_type
382 :
383 : ! **************************************************************************************************
384 : TYPE pair_potential_single_type
385 : REAL(KIND=dp) :: rcutsq = 0.0_dp
386 : REAL(KIND=dp) :: e_fac = 0.0_dp
387 : REAL(KIND=dp) :: e_fcc = 0.0_dp
388 : REAL(KIND=dp) :: e_fcs = 0.0_dp
389 : REAL(KIND=dp) :: e_fsc = 0.0_dp
390 : REAL(KIND=dp) :: z1 = 0.0_dp
391 : REAL(KIND=dp) :: z2 = 0.0_dp
392 : REAL(KIND=dp), DIMENSION(0:5) :: zbl_poly = 0.0_dp
393 : REAL(KIND=dp), DIMENSION(2) :: zbl_rcut = 0.0_dp
394 : LOGICAL :: undef = .FALSE., & ! non-bonding interaction not defined
395 : no_mb = .FALSE., & ! no many-body potential
396 : no_pp = .FALSE. ! no pair (=two-body) potential
397 : INTEGER :: shell_type = 0
398 : CHARACTER(LEN=default_string_length) :: at1 = ""
399 : CHARACTER(LEN=default_string_length) :: at2 = ""
400 : INTEGER, POINTER, DIMENSION(:) :: TYPE => NULL()
401 : TYPE(pot_set_type), POINTER, DIMENSION(:) :: set => NULL()
402 : TYPE(spline_data_p_type), POINTER, DIMENSION(:) :: pair_spline_data => NULL()
403 : TYPE(spline_factor_type), POINTER :: spl_f => NULL()
404 : END TYPE pair_potential_single_type
405 :
406 : ! **************************************************************************************************
407 : TYPE pair_potential_type
408 : TYPE(pair_potential_single_type), POINTER :: pot => NULL()
409 : END TYPE pair_potential_type
410 :
411 : ! **************************************************************************************************
412 : TYPE pair_potential_p_type
413 : TYPE(pair_potential_type), DIMENSION(:), POINTER :: pot => NULL()
414 : END TYPE pair_potential_p_type
415 :
416 : ! **************************************************************************************************
417 : TYPE pair_potential_pp_type
418 : TYPE(pair_potential_type), DIMENSION(:, :), POINTER :: pot => NULL()
419 : END TYPE pair_potential_pp_type
420 :
421 : CONTAINS
422 :
423 : ! **************************************************************************************************
424 : !> \brief compare two different potentials
425 : !> \param pot1 ...
426 : !> \param pot2 ...
427 : !> \param compare ...
428 : !> \author Teodoro Laino [teo] 05.2006
429 : ! **************************************************************************************************
430 68 : SUBROUTINE compare_pot(pot1, pot2, compare)
431 : TYPE(pair_potential_single_type), POINTER :: pot1, pot2
432 : LOGICAL, INTENT(OUT) :: compare
433 :
434 : INTEGER :: i
435 : LOGICAL :: mycompare
436 :
437 68 : compare = .FALSE.
438 : ! Preliminary checks
439 :
440 68 : CPASSERT(ASSOCIATED(pot1%type))
441 68 : CPASSERT(ASSOCIATED(pot2%type))
442 68 : IF (SIZE(pot1%type) /= SIZE(pot2%type)) RETURN
443 136 : IF (ANY(pot1%type /= pot2%type)) RETURN
444 :
445 : ! Checking the real values of parameters
446 68 : CPASSERT(ASSOCIATED(pot1%set))
447 68 : CPASSERT(ASSOCIATED(pot2%set))
448 136 : DO i = 1, SIZE(pot1%type)
449 68 : mycompare = .FALSE.
450 68 : SELECT CASE (pot1%type(i))
451 : CASE (lj_type, lj_charmm_type)
452 : IF ((pot1%set(i)%lj%epsilon == pot2%set(i)%lj%epsilon) .AND. &
453 0 : (pot1%set(i)%lj%sigma6 == pot2%set(i)%lj%sigma6) .AND. &
454 0 : (pot1%set(i)%lj%sigma12 == pot2%set(i)%lj%sigma12)) mycompare = .TRUE.
455 : CASE (wl_type)
456 : IF ((pot1%set(i)%willis%a == pot2%set(i)%willis%a) .AND. &
457 0 : (pot1%set(i)%willis%b == pot2%set(i)%willis%b) .AND. &
458 0 : (pot1%set(i)%willis%c == pot2%set(i)%willis%c)) mycompare = .TRUE.
459 : CASE (gw_type)
460 : IF ((pot1%set(i)%goodwin%vr0 == pot2%set(i)%goodwin%vr0) .AND. &
461 : (pot1%set(i)%goodwin%m == pot2%set(i)%goodwin%m) .AND. &
462 : (pot1%set(i)%goodwin%mc == pot2%set(i)%goodwin%mc) .AND. &
463 0 : (pot1%set(i)%goodwin%d == pot2%set(i)%goodwin%d) .AND. &
464 0 : (pot1%set(i)%goodwin%dc == pot2%set(i)%goodwin%dc)) mycompare = .TRUE.
465 : CASE (ea_type)
466 : ! Compare only if EAM have the same number of points
467 20 : IF (pot1%set(i)%eam%npoints == pot2%set(i)%eam%npoints) THEN
468 : IF ((pot1%set(i)%eam%drar == pot2%set(i)%eam%drar) .AND. &
469 : (pot1%set(i)%eam%drhoar == pot2%set(i)%eam%drhoar) .AND. &
470 : (pot1%set(i)%eam%acutal == pot2%set(i)%eam%acutal) .AND. &
471 : (SUM(ABS(pot1%set(i)%eam%rho - pot2%set(i)%eam%rho)) == 0.0_dp) .AND. &
472 : (SUM(ABS(pot1%set(i)%eam%phi - pot2%set(i)%eam%phi)) == 0.0_dp) .AND. &
473 : (SUM(ABS(pot1%set(i)%eam%frho - pot2%set(i)%eam%frho)) == 0.0_dp) .AND. &
474 : (SUM(ABS(pot1%set(i)%eam%rhoval - pot2%set(i)%eam%rhoval)) == 0.0_dp) .AND. &
475 : (SUM(ABS(pot1%set(i)%eam%rval - pot2%set(i)%eam%rval)) == 0.0_dp) .AND. &
476 : (SUM(ABS(pot1%set(i)%eam%rhop - pot2%set(i)%eam%rhop)) == 0.0_dp) .AND. &
477 512020 : (SUM(ABS(pot1%set(i)%eam%phip - pot2%set(i)%eam%phip)) == 0.0_dp) .AND. &
478 16 : (SUM(ABS(pot1%set(i)%eam%frhop - pot2%set(i)%eam%frhop)) == 0.0_dp)) mycompare = .TRUE.
479 : END IF
480 : CASE (ace_type)
481 0 : IF ((pot1%set(i)%ace%ace_file_name == pot2%set(i)%ace%ace_file_name) .AND. &
482 0 : (pot1%set(i)%ace%atom_ace_type == pot2%set(i)%ace%atom_ace_type)) mycompare = .TRUE.
483 : CASE (deepmd_type)
484 0 : IF ((pot1%set(i)%deepmd%deepmd_file_name == pot2%set(i)%deepmd%deepmd_file_name) .AND. &
485 0 : (pot1%set(i)%deepmd%atom_deepmd_type == pot2%set(i)%deepmd%atom_deepmd_type)) mycompare = .TRUE.
486 : CASE (nequip_type)
487 : IF ((pot1%set(i)%nequip%nequip_file_name == pot2%set(i)%nequip%nequip_file_name) .AND. &
488 : (pot1%set(i)%nequip%unit_coords == pot2%set(i)%nequip%unit_coords) .AND. &
489 : (pot1%set(i)%nequip%unit_forces == pot2%set(i)%nequip%unit_forces) .AND. &
490 0 : (pot1%set(i)%nequip%unit_energy == pot2%set(i)%nequip%unit_energy) .AND. &
491 0 : (pot1%set(i)%nequip%unit_cell == pot2%set(i)%nequip%unit_cell)) mycompare = .TRUE.
492 : CASE (allegro_type)
493 : IF ((pot1%set(i)%allegro%allegro_file_name == pot2%set(i)%allegro%allegro_file_name) .AND. &
494 : (pot1%set(i)%allegro%unit_coords == pot2%set(i)%allegro%unit_coords) .AND. &
495 : (pot1%set(i)%allegro%unit_forces == pot2%set(i)%allegro%unit_forces) .AND. &
496 0 : (pot1%set(i)%allegro%unit_energy == pot2%set(i)%allegro%unit_energy) .AND. &
497 0 : (pot1%set(i)%allegro%unit_cell == pot2%set(i)%allegro%unit_cell)) mycompare = .TRUE.
498 : CASE (ft_type)
499 : IF ((pot1%set(i)%ft%A == pot2%set(i)%ft%A) .AND. &
500 : (pot1%set(i)%ft%B == pot2%set(i)%ft%B) .AND. &
501 0 : (pot1%set(i)%ft%C == pot2%set(i)%ft%C) .AND. &
502 0 : (pot1%set(i)%ft%D == pot2%set(i)%ft%D)) mycompare = .TRUE.
503 : CASE (ftd_type)
504 : IF ((pot1%set(i)%ftd%A == pot2%set(i)%ftd%A) .AND. &
505 : (pot1%set(i)%ftd%B == pot2%set(i)%ftd%B) .AND. &
506 : (pot1%set(i)%ftd%C == pot2%set(i)%ftd%C) .AND. &
507 0 : (pot1%set(i)%ftd%D == pot2%set(i)%ftd%D) .AND. &
508 0 : (ALL(pot1%set(i)%ftd%BD(:) == pot2%set(i)%ftd%BD(:)))) mycompare = .TRUE.
509 : CASE (ip_type)
510 : IF ((SUM(ABS(pot1%set(i)%ipbv%a - pot2%set(i)%ipbv%a)) == 0.0_dp) .AND. &
511 : (pot1%set(i)%ipbv%rcore == pot2%set(i)%ipbv%rcore) .AND. &
512 720 : (pot1%set(i)%ipbv%m == pot2%set(i)%ipbv%m) .AND. &
513 16 : (pot1%set(i)%ipbv%b == pot2%set(i)%ipbv%b)) mycompare = .TRUE.
514 : CASE (tersoff_type)
515 : IF ((pot1%set(i)%tersoff%A == pot2%set(i)%tersoff%A) .AND. &
516 : (pot1%set(i)%tersoff%B == pot2%set(i)%tersoff%B) .AND. &
517 : (pot1%set(i)%tersoff%lambda1 == pot2%set(i)%tersoff%lambda1) .AND. &
518 : (pot1%set(i)%tersoff%lambda2 == pot2%set(i)%tersoff%lambda2) .AND. &
519 : (pot1%set(i)%tersoff%alpha == pot2%set(i)%tersoff%alpha) .AND. &
520 : (pot1%set(i)%tersoff%beta == pot2%set(i)%tersoff%beta) .AND. &
521 : (pot1%set(i)%tersoff%n == pot2%set(i)%tersoff%n) .AND. &
522 : (pot1%set(i)%tersoff%c == pot2%set(i)%tersoff%c) .AND. &
523 : (pot1%set(i)%tersoff%d == pot2%set(i)%tersoff%d) .AND. &
524 : (pot1%set(i)%tersoff%h == pot2%set(i)%tersoff%h) .AND. &
525 : (pot1%set(i)%tersoff%lambda3 == pot2%set(i)%tersoff%lambda3) .AND. &
526 : (pot1%set(i)%tersoff%rcutsq == pot2%set(i)%tersoff%rcutsq) .AND. &
527 0 : (pot1%set(i)%tersoff%bigR == pot2%set(i)%tersoff%bigR) .AND. &
528 0 : (pot1%set(i)%tersoff%bigD == pot2%set(i)%tersoff%bigD)) mycompare = .TRUE.
529 : CASE (siepmann_type)
530 : IF ((pot1%set(i)%siepmann%B == pot2%set(i)%siepmann%B) .AND. &
531 : (pot1%set(i)%siepmann%D == pot2%set(i)%siepmann%D) .AND. &
532 : (pot1%set(i)%siepmann%E == pot2%set(i)%siepmann%E) .AND. &
533 : (pot1%set(i)%siepmann%F == pot2%set(i)%siepmann%F) .AND. &
534 : (pot1%set(i)%siepmann%beta == pot2%set(i)%siepmann%beta) .AND. &
535 : (pot1%set(i)%siepmann%rcutsq == pot2%set(i)%siepmann%rcutsq) .AND. &
536 : (pot1%set(i)%siepmann%allow_oh_formation .EQV. &
537 : pot2%set(i)%siepmann%allow_oh_formation) .AND. &
538 : (pot1%set(i)%siepmann%allow_o_formation .EQV. &
539 0 : pot2%set(i)%siepmann%allow_o_formation) .AND. &
540 : (pot1%set(i)%siepmann%allow_h3o_formation .EQV. &
541 0 : pot2%set(i)%siepmann%allow_h3o_formation)) mycompare = .TRUE.
542 : CASE (gal_type)
543 : IF ((pot1%set(i)%gal%epsilon == pot2%set(i)%gal%epsilon) .AND. &
544 : (pot1%set(i)%gal%bxy == pot2%set(i)%gal%bxy) .AND. &
545 : (pot1%set(i)%gal%bz == pot2%set(i)%gal%bz) .AND. &
546 : (pot1%set(i)%gal%r1 == pot2%set(i)%gal%r1) .AND. &
547 : (pot1%set(i)%gal%r2 == pot2%set(i)%gal%r2) .AND. &
548 : (pot1%set(i)%gal%a1 == pot2%set(i)%gal%a1) .AND. &
549 : (pot1%set(i)%gal%a2 == pot2%set(i)%gal%a2) .AND. &
550 : (pot1%set(i)%gal%a3 == pot2%set(i)%gal%a3) .AND. &
551 : (pot1%set(i)%gal%a4 == pot2%set(i)%gal%a4) .AND. &
552 : (pot1%set(i)%gal%a == pot2%set(i)%gal%a) .AND. &
553 : (pot1%set(i)%gal%b == pot2%set(i)%gal%b) .AND. &
554 : (pot1%set(i)%gal%c == pot2%set(i)%gal%c) .AND. &
555 : (pot1%set(i)%gal%express .EQV. &
556 0 : pot2%set(i)%gal%express) .AND. &
557 0 : (pot1%set(i)%gal%rcutsq == pot2%set(i)%gal%rcutsq)) mycompare = .TRUE.
558 : CASE (gal21_type)
559 : IF ((pot1%set(i)%gal21%epsilon1 == pot2%set(i)%gal21%epsilon1) .AND. &
560 : (pot1%set(i)%gal21%epsilon2 == pot2%set(i)%gal21%epsilon2) .AND. &
561 : (pot1%set(i)%gal21%epsilon3 == pot2%set(i)%gal21%epsilon3) .AND. &
562 : (pot1%set(i)%gal21%bxy1 == pot2%set(i)%gal21%bxy1) .AND. &
563 : (pot1%set(i)%gal21%bxy2 == pot2%set(i)%gal21%bxy1) .AND. &
564 : (pot1%set(i)%gal21%bz1 == pot2%set(i)%gal21%bz1) .AND. &
565 : (pot1%set(i)%gal21%bz2 == pot2%set(i)%gal21%bz2) .AND. &
566 : (pot1%set(i)%gal21%r1 == pot2%set(i)%gal21%r1) .AND. &
567 : (pot1%set(i)%gal21%r2 == pot2%set(i)%gal21%r2) .AND. &
568 : (pot1%set(i)%gal21%a11 == pot2%set(i)%gal21%a11) .AND. &
569 : (pot1%set(i)%gal21%a12 == pot2%set(i)%gal21%a12) .AND. &
570 : (pot1%set(i)%gal21%a13 == pot2%set(i)%gal21%a13) .AND. &
571 : (pot1%set(i)%gal21%a21 == pot2%set(i)%gal21%a21) .AND. &
572 : (pot1%set(i)%gal21%a22 == pot2%set(i)%gal21%a22) .AND. &
573 : (pot1%set(i)%gal21%a23 == pot2%set(i)%gal21%a23) .AND. &
574 : (pot1%set(i)%gal21%a31 == pot2%set(i)%gal21%a31) .AND. &
575 : (pot1%set(i)%gal21%a32 == pot2%set(i)%gal21%a32) .AND. &
576 : (pot1%set(i)%gal21%a33 == pot2%set(i)%gal21%a33) .AND. &
577 : (pot1%set(i)%gal21%a41 == pot2%set(i)%gal21%a41) .AND. &
578 : (pot1%set(i)%gal21%a42 == pot2%set(i)%gal21%a42) .AND. &
579 : (pot1%set(i)%gal21%a43 == pot2%set(i)%gal21%a43) .AND. &
580 : (pot1%set(i)%gal21%AO1 == pot2%set(i)%gal21%AO1) .AND. &
581 : (pot1%set(i)%gal21%AO2 == pot2%set(i)%gal21%AO2) .AND. &
582 : (pot1%set(i)%gal21%BO1 == pot2%set(i)%gal21%BO1) .AND. &
583 : (pot1%set(i)%gal21%BO2 == pot2%set(i)%gal21%BO2) .AND. &
584 : (pot1%set(i)%gal21%c == pot2%set(i)%gal21%c) .AND. &
585 : (pot1%set(i)%gal21%AH1 == pot2%set(i)%gal21%AH1) .AND. &
586 : (pot1%set(i)%gal21%AH2 == pot2%set(i)%gal21%AH2) .AND. &
587 : (pot1%set(i)%gal21%BH1 == pot2%set(i)%gal21%BH1) .AND. &
588 : (pot1%set(i)%gal21%BH2 == pot2%set(i)%gal21%BH2) .AND. &
589 : (pot1%set(i)%gal21%express .EQV. &
590 0 : pot2%set(i)%gal21%express) .AND. &
591 68 : (pot1%set(i)%gal21%rcutsq == pot2%set(i)%gal21%rcutsq)) mycompare = .TRUE.
592 :
593 : END SELECT
594 : mycompare = mycompare .AND. &
595 68 : (pot1%set(i)%rmin == pot2%set(i)%rmin) .AND. (pot1%set(i)%rmax == pot2%set(i)%rmax)
596 68 : IF ((mycompare) .AND. (i == 1)) compare = .TRUE.
597 172 : compare = compare .AND. mycompare
598 : END DO
599 :
600 : END SUBROUTINE compare_pot
601 :
602 : ! **************************************************************************************************
603 : !> \brief Creates the potential parameter type
604 : !> \param potparm ...
605 : !> \param nset ...
606 : !> \author Teodoro Laino [teo] 11.2005
607 : ! **************************************************************************************************
608 525734 : SUBROUTINE pair_potential_single_create(potparm, nset)
609 : TYPE(pair_potential_single_type), POINTER :: potparm
610 : INTEGER, INTENT(IN), OPTIONAL :: nset
611 :
612 : INTEGER :: i, lnset
613 :
614 525734 : CPASSERT(.NOT. ASSOCIATED(potparm))
615 5783074 : ALLOCATE (potparm)
616 525734 : lnset = 1
617 525734 : IF (PRESENT(nset)) lnset = nset
618 : ! Standard allocation to size 1
619 1577202 : ALLOCATE (potparm%type(lnset))
620 2102944 : ALLOCATE (potparm%set(lnset))
621 : NULLIFY (potparm%spl_f, &
622 525734 : potparm%pair_spline_data)
623 1051476 : DO i = 1, lnset
624 525742 : potparm%set(i)%rmin = not_initialized
625 525742 : potparm%set(i)%rmax = not_initialized
626 : NULLIFY (potparm%set(i)%ipbv, &
627 525742 : potparm%set(i)%lj, &
628 525742 : potparm%set(i)%gp, &
629 525742 : potparm%set(i)%ft, &
630 525742 : potparm%set(i)%willis, &
631 525742 : potparm%set(i)%goodwin, &
632 525742 : potparm%set(i)%eam, &
633 525742 : potparm%set(i)%nequip, &
634 525742 : potparm%set(i)%allegro, &
635 525742 : potparm%set(i)%ace, &
636 525742 : potparm%set(i)%deepmd, &
637 525742 : potparm%set(i)%buck4r, &
638 525742 : potparm%set(i)%buckmo, &
639 525742 : potparm%set(i)%tersoff, &
640 525742 : potparm%set(i)%siepmann, &
641 525742 : potparm%set(i)%gal, &
642 525742 : potparm%set(i)%gal21, &
643 525742 : potparm%set(i)%ftd, &
644 1051476 : potparm%set(i)%tab)
645 : END DO
646 525734 : CALL pair_potential_single_clean(potparm)
647 525734 : END SUBROUTINE pair_potential_single_create
648 :
649 : ! **************************************************************************************************
650 : !> \brief Cleans the potential parameter type
651 : !> \param potparm ...
652 : !> \author unknown
653 : ! **************************************************************************************************
654 570025 : SUBROUTINE pair_potential_single_clean(potparm)
655 : TYPE(pair_potential_single_type), POINTER :: potparm
656 :
657 : INTEGER :: i
658 :
659 1140058 : potparm%type = nn_type
660 570025 : potparm%shell_type = nosh_nosh
661 570025 : potparm%undef = .TRUE.
662 570025 : potparm%no_pp = .FALSE.
663 570025 : potparm%no_mb = .FALSE.
664 570025 : potparm%at1 = 'NULL'
665 570025 : potparm%at2 = 'NULL'
666 570025 : potparm%rcutsq = 0.0_dp
667 570025 : IF (ASSOCIATED(potparm%pair_spline_data)) &
668 0 : CALL spline_data_p_release(potparm%pair_spline_data)
669 570025 : IF (ASSOCIATED(potparm%spl_f)) &
670 0 : CALL spline_factor_release(potparm%spl_f)
671 :
672 1140058 : DO i = 1, SIZE(potparm%type)
673 570033 : potparm%set(i)%rmin = not_initialized
674 570033 : potparm%set(i)%rmax = not_initialized
675 570033 : CALL pair_potential_lj_clean(potparm%set(i)%lj)
676 570033 : CALL pair_potential_williams_clean(potparm%set(i)%willis)
677 570033 : CALL pair_potential_goodwin_clean(potparm%set(i)%goodwin)
678 570033 : CALL pair_potential_eam_clean(potparm%set(i)%eam)
679 570033 : CALL pair_potential_nequip_clean(potparm%set(i)%nequip)
680 570033 : CALL pair_potential_allegro_clean(potparm%set(i)%allegro)
681 570033 : CALL pair_potential_ace_clean(potparm%set(i)%ace)
682 570033 : CALL pair_potential_deepmd_clean(potparm%set(i)%deepmd)
683 570033 : CALL pair_potential_buck4r_clean(potparm%set(i)%buck4r)
684 570033 : CALL pair_potential_buckmo_clean(potparm%set(i)%buckmo)
685 570033 : CALL pair_potential_bmhft_clean(potparm%set(i)%ft)
686 570033 : CALL pair_potential_bmhftd_clean(potparm%set(i)%ftd)
687 570033 : CALL pair_potential_ipbv_clean(potparm%set(i)%ipbv)
688 570033 : CALL pair_potential_gp_clean(potparm%set(i)%gp)
689 570033 : CALL pair_potential_tersoff_clean(potparm%set(i)%tersoff)
690 570033 : CALL pair_potential_siepmann_clean(potparm%set(i)%siepmann)
691 570033 : CALL pair_potential_gal_clean(potparm%set(i)%gal)
692 570033 : CALL pair_potential_gal21_clean(potparm%set(i)%gal21)
693 1140058 : CALL pair_potential_tab_clean(potparm%set(i)%tab)
694 : END DO
695 570025 : END SUBROUTINE pair_potential_single_clean
696 :
697 : ! **************************************************************************************************
698 : !> \brief Copy two potential parameter type
699 : !> \param potparm_source ...
700 : !> \param potparm_dest ...
701 : !> \author Teodoro Laino [teo] 11.2005
702 : ! **************************************************************************************************
703 12492 : SUBROUTINE pair_potential_single_copy(potparm_source, potparm_dest)
704 : TYPE(pair_potential_single_type), POINTER :: potparm_source, potparm_dest
705 :
706 : INTEGER :: i
707 :
708 12492 : CPASSERT(ASSOCIATED(potparm_source))
709 12492 : IF (.NOT. ASSOCIATED(potparm_dest)) THEN
710 8 : CALL pair_potential_single_create(potparm_dest, SIZE(potparm_source%type))
711 : ELSE
712 12484 : CALL pair_potential_single_clean(potparm_dest)
713 : END IF
714 49968 : potparm_dest%type = potparm_source%type
715 12492 : potparm_dest%shell_type = potparm_source%shell_type
716 12492 : potparm_dest%undef = potparm_source%undef
717 12492 : potparm_dest%no_mb = potparm_source%no_mb
718 12492 : potparm_dest%no_pp = potparm_source%no_pp
719 12492 : potparm_dest%at1 = potparm_source%at1
720 12492 : potparm_dest%at2 = potparm_source%at2
721 12492 : potparm_dest%rcutsq = potparm_source%rcutsq
722 12492 : IF (ASSOCIATED(potparm_source%pair_spline_data)) THEN
723 0 : CALL spline_data_p_copy(potparm_source%pair_spline_data, potparm_dest%pair_spline_data)
724 : END IF
725 :
726 12492 : IF (ASSOCIATED(potparm_source%spl_f)) THEN
727 0 : CALL spline_factor_copy(potparm_source%spl_f, potparm_dest%spl_f)
728 : END IF
729 :
730 24984 : DO i = 1, SIZE(potparm_source%type)
731 12492 : potparm_dest%set(i)%rmin = potparm_source%set(i)%rmin
732 12492 : potparm_dest%set(i)%rmax = potparm_source%set(i)%rmax
733 12492 : CALL pair_potential_lj_copy(potparm_source%set(i)%lj, potparm_dest%set(i)%lj)
734 12492 : CALL pair_potential_williams_copy(potparm_source%set(i)%willis, potparm_dest%set(i)%willis)
735 12492 : CALL pair_potential_goodwin_copy(potparm_source%set(i)%goodwin, potparm_dest%set(i)%goodwin)
736 12492 : CALL pair_potential_eam_copy(potparm_source%set(i)%eam, potparm_dest%set(i)%eam)
737 12492 : CALL pair_potential_nequip_copy(potparm_source%set(i)%nequip, potparm_dest%set(i)%nequip)
738 12492 : CALL pair_potential_allegro_copy(potparm_source%set(i)%allegro, potparm_dest%set(i)%allegro)
739 12492 : CALL pair_potential_ace_copy(potparm_source%set(i)%ace, potparm_dest%set(i)%ace)
740 12492 : CALL pair_potential_deepmd_copy(potparm_source%set(i)%deepmd, potparm_dest%set(i)%deepmd)
741 12492 : CALL pair_potential_bmhft_copy(potparm_source%set(i)%ft, potparm_dest%set(i)%ft)
742 12492 : CALL pair_potential_bmhftd_copy(potparm_source%set(i)%ftd, potparm_dest%set(i)%ftd)
743 12492 : CALL pair_potential_ipbv_copy(potparm_source%set(i)%ipbv, potparm_dest%set(i)%ipbv)
744 12492 : CALL pair_potential_buck4r_copy(potparm_source%set(i)%buck4r, potparm_dest%set(i)%buck4r)
745 12492 : CALL pair_potential_buckmo_copy(potparm_source%set(i)%buckmo, potparm_dest%set(i)%buckmo)
746 12492 : CALL pair_potential_gp_copy(potparm_source%set(i)%gp, potparm_dest%set(i)%gp)
747 12492 : CALL pair_potential_tersoff_copy(potparm_source%set(i)%tersoff, potparm_dest%set(i)%tersoff)
748 12492 : CALL pair_potential_siepmann_copy(potparm_source%set(i)%siepmann, potparm_dest%set(i)%siepmann)
749 12492 : CALL pair_potential_gal_copy(potparm_source%set(i)%gal, potparm_dest%set(i)%gal)
750 12492 : CALL pair_potential_gal21_copy(potparm_source%set(i)%gal21, potparm_dest%set(i)%gal21)
751 24984 : CALL pair_potential_tab_copy(potparm_source%set(i)%tab, potparm_dest%set(i)%tab)
752 : END DO
753 12492 : END SUBROUTINE pair_potential_single_copy
754 :
755 : ! **************************************************************************************************
756 : !> \brief Add potential parameter type to an existing potential parameter type
757 : !> Used in case of multiple_potential definition
758 : !> \param potparm_source ...
759 : !> \param potparm_dest ...
760 : !> \author Teodoro Laino [teo] 11.2005
761 : ! **************************************************************************************************
762 38 : SUBROUTINE pair_potential_single_add(potparm_source, potparm_dest)
763 : TYPE(pair_potential_single_type), POINTER :: potparm_source, potparm_dest
764 :
765 : INTEGER :: i, j, size_dest, size_source
766 : LOGICAL :: allocate_new, check
767 : TYPE(pair_potential_single_type), POINTER :: potparm_tmp
768 :
769 38 : CPASSERT(ASSOCIATED(potparm_source))
770 : ! At this level we expect all splines types
771 : ! be not allocated.. No sense add splines at this level.. in case fail!
772 : check = (.NOT. ASSOCIATED(potparm_source%pair_spline_data)) .AND. &
773 38 : (.NOT. ASSOCIATED(potparm_source%spl_f))
774 0 : CPASSERT(check)
775 : check = (.NOT. ASSOCIATED(potparm_dest%pair_spline_data)) .AND. &
776 38 : (.NOT. ASSOCIATED(potparm_dest%spl_f))
777 0 : CPASSERT(check)
778 : ! Increase the size of the destination potparm (in case) and copy the new data
779 38 : size_source = SIZE(potparm_source%type)
780 38 : allocate_new = .NOT. ASSOCIATED(potparm_dest)
781 38 : IF (.NOT. allocate_new) THEN
782 38 : size_dest = SIZE(potparm_dest%type)
783 38 : IF (size_dest == 1) THEN
784 : check = (ASSOCIATED(potparm_dest%set(1)%lj)) .OR. &
785 : (ASSOCIATED(potparm_dest%set(1)%willis)) .OR. &
786 : (ASSOCIATED(potparm_dest%set(1)%goodwin)) .OR. &
787 : (ASSOCIATED(potparm_dest%set(1)%eam)) .OR. &
788 : (ASSOCIATED(potparm_dest%set(1)%nequip)) .OR. &
789 : (ASSOCIATED(potparm_dest%set(1)%allegro)) .OR. &
790 : (ASSOCIATED(potparm_dest%set(1)%ace)) .OR. &
791 : (ASSOCIATED(potparm_dest%set(1)%deepmd)) .OR. &
792 : (ASSOCIATED(potparm_dest%set(1)%ft)) .OR. &
793 : (ASSOCIATED(potparm_dest%set(1)%ftd)) .OR. &
794 : (ASSOCIATED(potparm_dest%set(1)%ipbv)) .OR. &
795 : (ASSOCIATED(potparm_dest%set(1)%buck4r)) .OR. &
796 : (ASSOCIATED(potparm_dest%set(1)%buckmo)) .OR. &
797 : (ASSOCIATED(potparm_dest%set(1)%gp)) .OR. &
798 : (ASSOCIATED(potparm_dest%set(1)%tersoff)) .OR. &
799 : (ASSOCIATED(potparm_dest%set(1)%siepmann)) .OR. &
800 : (ASSOCIATED(potparm_dest%set(1)%gal)) .OR. &
801 : (ASSOCIATED(potparm_dest%set(1)%gal)) .OR. &
802 38 : (ASSOCIATED(potparm_dest%set(1)%tab))
803 : IF (.NOT. check) THEN
804 30 : allocate_new = .TRUE.
805 30 : CALL pair_potential_single_release(potparm_dest)
806 : END IF
807 : END IF
808 : END IF
809 8 : IF (allocate_new) THEN
810 30 : size_dest = 0
811 30 : CALL pair_potential_single_create(potparm_dest, size_source)
812 30 : potparm_dest%shell_type = potparm_source%shell_type
813 30 : potparm_dest%undef = potparm_source%undef
814 30 : potparm_dest%no_mb = potparm_source%no_mb
815 30 : potparm_dest%no_pp = potparm_source%no_pp
816 30 : potparm_dest%at1 = potparm_source%at1
817 30 : potparm_dest%at2 = potparm_source%at2
818 30 : potparm_dest%rcutsq = potparm_source%rcutsq
819 : ELSE
820 8 : size_dest = SIZE(potparm_dest%type)
821 8 : NULLIFY (potparm_tmp)
822 8 : CALL pair_potential_single_copy(potparm_dest, potparm_tmp)
823 8 : CALL pair_potential_single_release(potparm_dest)
824 8 : CALL pair_potential_single_create(potparm_dest, size_dest + size_source)
825 : ! Copy back original informations..
826 8 : potparm_dest%shell_type = potparm_tmp%shell_type
827 8 : potparm_dest%undef = potparm_tmp%undef
828 8 : potparm_dest%no_mb = potparm_tmp%no_mb
829 8 : potparm_dest%no_pp = potparm_tmp%no_pp
830 8 : potparm_dest%at1 = potparm_tmp%at1
831 8 : potparm_dest%at2 = potparm_tmp%at2
832 8 : potparm_dest%rcutsq = potparm_tmp%rcutsq
833 16 : DO i = 1, size_dest
834 8 : potparm_dest%type(i) = potparm_tmp%type(i)
835 8 : potparm_dest%set(i)%rmin = potparm_tmp%set(i)%rmin
836 8 : potparm_dest%set(i)%rmax = potparm_tmp%set(i)%rmax
837 8 : CALL pair_potential_lj_copy(potparm_tmp%set(i)%lj, potparm_dest%set(i)%lj)
838 8 : CALL pair_potential_williams_copy(potparm_tmp%set(i)%willis, potparm_dest%set(i)%willis)
839 8 : CALL pair_potential_goodwin_copy(potparm_tmp%set(i)%goodwin, potparm_dest%set(i)%goodwin)
840 8 : CALL pair_potential_eam_copy(potparm_tmp%set(i)%eam, potparm_dest%set(i)%eam)
841 8 : CALL pair_potential_nequip_copy(potparm_tmp%set(i)%nequip, potparm_dest%set(i)%nequip)
842 8 : CALL pair_potential_allegro_copy(potparm_tmp%set(i)%allegro, potparm_dest%set(i)%allegro)
843 8 : CALL pair_potential_ace_copy(potparm_tmp%set(i)%ace, potparm_dest%set(i)%ace)
844 8 : CALL pair_potential_deepmd_copy(potparm_tmp%set(i)%deepmd, potparm_dest%set(i)%deepmd)
845 8 : CALL pair_potential_bmhft_copy(potparm_tmp%set(i)%ft, potparm_dest%set(i)%ft)
846 8 : CALL pair_potential_bmhftd_copy(potparm_tmp%set(i)%ftd, potparm_dest%set(i)%ftd)
847 8 : CALL pair_potential_ipbv_copy(potparm_tmp%set(i)%ipbv, potparm_dest%set(i)%ipbv)
848 8 : CALL pair_potential_buck4r_copy(potparm_tmp%set(i)%buck4r, potparm_dest%set(i)%buck4r)
849 8 : CALL pair_potential_buckmo_copy(potparm_tmp%set(i)%buckmo, potparm_dest%set(i)%buckmo)
850 8 : CALL pair_potential_gp_copy(potparm_tmp%set(i)%gp, potparm_dest%set(i)%gp)
851 8 : CALL pair_potential_tersoff_copy(potparm_tmp%set(i)%tersoff, potparm_dest%set(i)%tersoff)
852 8 : CALL pair_potential_siepmann_copy(potparm_tmp%set(i)%siepmann, potparm_dest%set(i)%siepmann)
853 8 : CALL pair_potential_gal_copy(potparm_tmp%set(i)%gal, potparm_dest%set(i)%gal)
854 8 : CALL pair_potential_gal21_copy(potparm_tmp%set(i)%gal21, potparm_dest%set(i)%gal21)
855 16 : CALL pair_potential_tab_copy(potparm_tmp%set(i)%tab, potparm_dest%set(i)%tab)
856 : END DO
857 8 : CALL pair_potential_single_release(potparm_tmp)
858 : END IF
859 : ! Further check with main option with source and dest (already filled with few informations)
860 : check = (potparm_dest%shell_type == potparm_source%shell_type) .AND. &
861 : (potparm_dest%undef .EQV. potparm_source%undef) .AND. &
862 : (potparm_dest%no_mb .EQV. potparm_source%no_mb) .AND. &
863 : (potparm_dest%no_pp .EQV. potparm_source%no_pp) .AND. &
864 : (potparm_dest%at1 == potparm_source%at1) .AND. &
865 : (potparm_dest%at2 == potparm_source%at2) .AND. &
866 38 : (potparm_dest%rcutsq == potparm_source%rcutsq)
867 0 : CPASSERT(check)
868 : ! Now copy the new pair_potential type
869 76 : DO i = size_dest + 1, size_dest + size_source
870 38 : j = i - size_dest
871 38 : potparm_dest%type(i) = potparm_source%type(j)
872 38 : potparm_dest%set(i)%rmin = potparm_source%set(j)%rmin
873 38 : potparm_dest%set(i)%rmax = potparm_source%set(j)%rmax
874 38 : CALL pair_potential_lj_copy(potparm_source%set(j)%lj, potparm_dest%set(i)%lj)
875 38 : CALL pair_potential_williams_copy(potparm_source%set(j)%willis, potparm_dest%set(i)%willis)
876 38 : CALL pair_potential_goodwin_copy(potparm_source%set(j)%goodwin, potparm_dest%set(i)%goodwin)
877 38 : CALL pair_potential_eam_copy(potparm_source%set(j)%eam, potparm_dest%set(i)%eam)
878 38 : CALL pair_potential_nequip_copy(potparm_source%set(j)%nequip, potparm_dest%set(i)%nequip)
879 38 : CALL pair_potential_allegro_copy(potparm_source%set(j)%allegro, potparm_dest%set(i)%allegro)
880 38 : CALL pair_potential_ace_copy(potparm_source%set(j)%ace, potparm_dest%set(i)%ace)
881 38 : CALL pair_potential_deepmd_copy(potparm_source%set(j)%deepmd, potparm_dest%set(i)%deepmd)
882 38 : CALL pair_potential_bmhft_copy(potparm_source%set(j)%ft, potparm_dest%set(i)%ft)
883 38 : CALL pair_potential_bmhftd_copy(potparm_source%set(j)%ftd, potparm_dest%set(i)%ftd)
884 38 : CALL pair_potential_ipbv_copy(potparm_source%set(j)%ipbv, potparm_dest%set(i)%ipbv)
885 38 : CALL pair_potential_buck4r_copy(potparm_source%set(j)%buck4r, potparm_dest%set(i)%buck4r)
886 38 : CALL pair_potential_buckmo_copy(potparm_source%set(j)%buckmo, potparm_dest%set(i)%buckmo)
887 38 : CALL pair_potential_gp_copy(potparm_source%set(j)%gp, potparm_dest%set(i)%gp)
888 38 : CALL pair_potential_tersoff_copy(potparm_source%set(j)%tersoff, potparm_dest%set(i)%tersoff)
889 38 : CALL pair_potential_siepmann_copy(potparm_source%set(j)%siepmann, potparm_dest%set(i)%siepmann)
890 38 : CALL pair_potential_gal_copy(potparm_source%set(j)%gal, potparm_dest%set(i)%gal)
891 38 : CALL pair_potential_gal21_copy(potparm_source%set(j)%gal21, potparm_dest%set(i)%gal21)
892 76 : CALL pair_potential_tab_copy(potparm_source%set(j)%tab, potparm_dest%set(i)%tab)
893 : END DO
894 38 : END SUBROUTINE pair_potential_single_add
895 :
896 : ! **************************************************************************************************
897 : !> \brief Release Data-structure that constains potential parameters of a single pair
898 : !> \param potparm ...
899 : !> \author Teodoro Laino [Teo] 11.2005
900 : ! **************************************************************************************************
901 525734 : SUBROUTINE pair_potential_single_release(potparm)
902 : TYPE(pair_potential_single_type), POINTER :: potparm
903 :
904 : INTEGER :: i
905 :
906 525734 : CPASSERT(ASSOCIATED(potparm))
907 525734 : CALL spline_data_p_release(potparm%pair_spline_data)
908 525734 : CALL spline_factor_release(potparm%spl_f)
909 1051476 : DO i = 1, SIZE(potparm%type)
910 525742 : CALL pair_potential_ipbv_release(potparm%set(i)%ipbv)
911 525742 : CALL pair_potential_lj_release(potparm%set(i)%lj)
912 525742 : CALL pair_potential_bmhft_release(potparm%set(i)%ft)
913 525742 : CALL pair_potential_bmhftd_release(potparm%set(i)%ftd)
914 525742 : CALL pair_potential_williams_release(potparm%set(i)%willis)
915 525742 : CALL pair_potential_goodwin_release(potparm%set(i)%goodwin)
916 525742 : CALL pair_potential_eam_release(potparm%set(i)%eam)
917 525742 : CALL pair_potential_nequip_release(potparm%set(i)%nequip)
918 525742 : CALL pair_potential_allegro_release(potparm%set(i)%allegro)
919 525742 : CALL pair_potential_ace_release(potparm%set(i)%ace)
920 525742 : CALL pair_potential_deepmd_release(potparm%set(i)%deepmd)
921 525742 : CALL pair_potential_buck4r_release(potparm%set(i)%buck4r)
922 525742 : CALL pair_potential_buckmo_release(potparm%set(i)%buckmo)
923 525742 : CALL pair_potential_gp_release(potparm%set(i)%gp)
924 525742 : CALL pair_potential_tersoff_release(potparm%set(i)%tersoff)
925 525742 : CALL pair_potential_siepmann_release(potparm%set(i)%siepmann)
926 525742 : CALL pair_potential_gal_release(potparm%set(i)%gal)
927 525742 : CALL pair_potential_gal21_release(potparm%set(i)%gal21)
928 1051476 : CALL pair_potential_tab_release(potparm%set(i)%tab)
929 : END DO
930 525734 : DEALLOCATE (potparm%type)
931 525734 : DEALLOCATE (potparm%set)
932 525734 : DEALLOCATE (potparm)
933 525734 : END SUBROUTINE pair_potential_single_release
934 :
935 : ! **************************************************************************************************
936 : !> \brief Data-structure that constains potential parameters
937 : !> \param potparm ...
938 : !> \param nkinds ...
939 : !> \author unknown
940 : ! **************************************************************************************************
941 5292 : SUBROUTINE pair_potential_pp_create(potparm, nkinds)
942 : TYPE(pair_potential_pp_type), POINTER :: potparm
943 : INTEGER, INTENT(IN) :: nkinds
944 :
945 : INTEGER :: i, j
946 :
947 5292 : CPASSERT(.NOT. ASSOCIATED(potparm))
948 5292 : ALLOCATE (potparm)
949 1052728 : ALLOCATE (potparm%pot(nkinds, nkinds))
950 27846 : DO i = 1, nkinds
951 1036852 : DO j = 1, nkinds
952 1031560 : NULLIFY (potparm%pot(i, j)%pot)
953 : END DO
954 : END DO
955 : ! Use no-redundancy in the potential definition
956 27846 : DO i = 1, nkinds
957 543626 : DO j = i, nkinds
958 515780 : CALL pair_potential_single_create(potparm%pot(i, j)%pot)
959 538334 : potparm%pot(j, i)%pot => potparm%pot(i, j)%pot
960 : END DO
961 : END DO
962 5292 : END SUBROUTINE pair_potential_pp_create
963 :
964 : ! **************************************************************************************************
965 : !> \brief Release Data-structure that constains potential parameters
966 : !> \param potparm ...
967 : !> \par History
968 : !> Teodoro Laino [Teo] 11.2005 : Reorganizing the structures to optimize
969 : !> memory management
970 : !> \author unknown
971 : ! **************************************************************************************************
972 5388 : SUBROUTINE pair_potential_pp_release(potparm)
973 : TYPE(pair_potential_pp_type), POINTER :: potparm
974 :
975 : INTEGER :: i, j
976 :
977 5388 : IF (ASSOCIATED(potparm)) THEN
978 5292 : IF (ASSOCIATED(potparm%pot)) THEN
979 27846 : DO i = 1, SIZE(potparm%pot, 1)
980 543626 : DO j = i, SIZE(potparm%pot, 2)
981 515780 : CALL pair_potential_single_release(potparm%pot(i, j)%pot)
982 538334 : NULLIFY (potparm%pot(j, i)%pot)
983 : END DO
984 : END DO
985 5292 : DEALLOCATE (potparm%pot)
986 : END IF
987 5292 : DEALLOCATE (potparm)
988 : END IF
989 5388 : NULLIFY (potparm)
990 5388 : END SUBROUTINE pair_potential_pp_release
991 :
992 : ! **************************************************************************************************
993 : !> \brief Data-structure that constains potential parameters
994 : !> \param potparm ...
995 : !> \param ndim ...
996 : !> \param ub ...
997 : !> \param lb ...
998 : !> \author unknown
999 : ! **************************************************************************************************
1000 2653 : SUBROUTINE pair_potential_p_create(potparm, ndim, ub, lb)
1001 : TYPE(pair_potential_p_type), POINTER :: potparm
1002 : INTEGER, INTENT(IN), OPTIONAL :: ndim, ub, lb
1003 :
1004 : INTEGER :: i, loc_lb, loc_ub
1005 :
1006 2653 : CPASSERT(.NOT. ASSOCIATED(potparm))
1007 2653 : ALLOCATE (potparm)
1008 2653 : IF (PRESENT(ndim)) THEN
1009 0 : loc_lb = 1
1010 0 : loc_ub = ndim
1011 0 : ALLOCATE (potparm%pot(loc_lb:loc_ub))
1012 0 : IF (PRESENT(lb) .OR. PRESENT(ub)) THEN
1013 0 : CPABORT("")
1014 : END IF
1015 2653 : ELSE IF (PRESENT(lb) .AND. PRESENT(ub)) THEN
1016 2653 : loc_lb = lb
1017 2653 : loc_ub = ub
1018 17867 : ALLOCATE (potparm%pot(loc_lb:loc_ub))
1019 : IF (PRESENT(ndim)) THEN
1020 : CPABORT("")
1021 : END IF
1022 : ELSE
1023 0 : CPABORT("")
1024 : END IF
1025 12561 : DO i = loc_lb, loc_ub
1026 9908 : NULLIFY (potparm%pot(i)%pot)
1027 12561 : CALL pair_potential_single_create(potparm%pot(i)%pot)
1028 : END DO
1029 2653 : END SUBROUTINE pair_potential_p_create
1030 :
1031 : ! **************************************************************************************************
1032 : !> \brief Release Data-structure that constains potential parameters
1033 : !> \param potparm ...
1034 : !> \par History
1035 : !> Teodoro Laino [Teo] 11.2005 : Reorganizing the structures to optimize
1036 : !> memory management
1037 : !> \author unknown
1038 : ! **************************************************************************************************
1039 2653 : SUBROUTINE pair_potential_p_release(potparm)
1040 : TYPE(pair_potential_p_type), POINTER :: potparm
1041 :
1042 : INTEGER :: i
1043 :
1044 2653 : IF (ASSOCIATED(potparm)) THEN
1045 2653 : IF (ASSOCIATED(potparm%pot)) THEN
1046 12561 : DO i = 1, SIZE(potparm%pot)
1047 12561 : CALL pair_potential_single_release(potparm%pot(i)%pot)
1048 : END DO
1049 2653 : DEALLOCATE (potparm%pot)
1050 : END IF
1051 2653 : DEALLOCATE (potparm)
1052 : END IF
1053 2653 : NULLIFY (potparm)
1054 2653 : END SUBROUTINE pair_potential_p_release
1055 :
1056 : ! **************************************************************************************************
1057 : !> \brief Copy structures between two pair_potential_p_type
1058 : !> \param source ...
1059 : !> \param dest ...
1060 : !> \param istart ...
1061 : !> \param iend ...
1062 : !> \author Teodoro Laino [Teo] 11.2005
1063 : ! **************************************************************************************************
1064 614 : SUBROUTINE pair_potential_p_copy(source, dest, istart, iend)
1065 : TYPE(pair_potential_p_type), POINTER :: source, dest
1066 : INTEGER, INTENT(IN), OPTIONAL :: istart, iend
1067 :
1068 : INTEGER :: i, l_end, l_start
1069 :
1070 614 : CPASSERT(ASSOCIATED(source))
1071 614 : CPASSERT(ASSOCIATED(dest))
1072 614 : l_start = LBOUND(source%pot, 1)
1073 614 : l_end = UBOUND(source%pot, 1)
1074 614 : IF (PRESENT(istart)) l_start = istart
1075 614 : IF (PRESENT(iend)) l_end = iend
1076 1960 : DO i = l_start, l_end
1077 1346 : IF (.NOT. ASSOCIATED(source%pot(i)%pot)) &
1078 0 : CALL pair_potential_single_create(source%pot(i)%pot)
1079 1960 : CALL pair_potential_single_copy(source%pot(i)%pot, dest%pot(i)%pot)
1080 : END DO
1081 614 : END SUBROUTINE pair_potential_p_copy
1082 :
1083 : ! **************************************************************************************************
1084 : !> \brief Cleans the potential parameter type
1085 : !> \param p ...
1086 : !> \param lb1_new ...
1087 : !> \param ub1_new ...
1088 : !> \param lj ...
1089 : !> \param lj_charmm ...
1090 : !> \param williams ...
1091 : !> \param goodwin ...
1092 : !> \param eam ...
1093 : !> \param nequip ...
1094 : !> \param allegro ...
1095 : !> \param bmhft ...
1096 : !> \param bmhftd ...
1097 : !> \param ipbv ...
1098 : !> \param buck4r ...
1099 : !> \param buckmo ...
1100 : !> \param gp ...
1101 : !> \param tersoff ...
1102 : !> \param siepmann ...
1103 : !> \param gal ...
1104 : !> \param gal21 ...
1105 : !> \param tab ...
1106 : !> \param deepmd ...
1107 : !> \param ace ...
1108 : !> \author Teodoro Laino [Teo] 11.2005
1109 : ! **************************************************************************************************
1110 2346 : SUBROUTINE pair_potential_reallocate(p, lb1_new, ub1_new, lj, lj_charmm, williams, goodwin, eam, &
1111 : nequip, allegro, bmhft, bmhftd, ipbv, buck4r, buckmo, &
1112 : gp, tersoff, siepmann, gal, gal21, tab, deepmd, ace)
1113 : TYPE(pair_potential_p_type), POINTER :: p
1114 : INTEGER, INTENT(IN) :: lb1_new, ub1_new
1115 : LOGICAL, INTENT(IN), OPTIONAL :: lj, lj_charmm, williams, goodwin, eam, nequip, allegro, &
1116 : bmhft, bmhftd, ipbv, buck4r, buckmo, gp, tersoff, siepmann, gal, gal21, tab, deepmd, ace
1117 :
1118 : INTEGER :: i, ipot, lb1_old, std_dim, ub1_old
1119 : LOGICAL :: check, lace, lallegro, lbmhft, lbmhftd, lbuck4r, lbuckmo, ldeepmd, leam, lgal, &
1120 : lgal21, lgoodwin, lgp, lipbv, llj, llj_charmm, lnequip, lsiepmann, ltab, ltersoff, &
1121 : lwilliams
1122 : TYPE(pair_potential_p_type), POINTER :: work
1123 :
1124 2346 : NULLIFY (work)
1125 2346 : ipot = 0
1126 2346 : llj = .FALSE.; IF (PRESENT(lj)) llj = lj
1127 2346 : llj_charmm = .FALSE.; IF (PRESENT(lj_charmm)) llj_charmm = lj_charmm
1128 2346 : lwilliams = .FALSE.; IF (PRESENT(williams)) lwilliams = williams
1129 2346 : lgoodwin = .FALSE.; IF (PRESENT(goodwin)) lgoodwin = goodwin
1130 2346 : leam = .FALSE.; IF (PRESENT(eam)) leam = eam
1131 2346 : lnequip = .FALSE.; IF (PRESENT(nequip)) lnequip = nequip
1132 2346 : lallegro = .FALSE.; IF (PRESENT(allegro)) lallegro = allegro
1133 2346 : lace = .FALSE.; IF (PRESENT(ace)) lace = ace
1134 2346 : ldeepmd = .FALSE.; IF (PRESENT(deepmd)) ldeepmd = deepmd
1135 2346 : lbmhft = .FALSE.; IF (PRESENT(bmhft)) lbmhft = bmhft
1136 2346 : lbmhftd = .FALSE.; IF (PRESENT(bmhftd)) lbmhftd = bmhftd
1137 2346 : lipbv = .FALSE.; IF (PRESENT(ipbv)) lipbv = ipbv
1138 2346 : lbuck4r = .FALSE.; IF (PRESENT(buck4r)) lbuck4r = buck4r
1139 2346 : lbuckmo = .FALSE.; IF (PRESENT(buckmo)) lbuckmo = buckmo
1140 2346 : lgp = .FALSE.; IF (PRESENT(gp)) lgp = gp
1141 2346 : ltersoff = .FALSE.; IF (PRESENT(tersoff)) ltersoff = tersoff
1142 2346 : lsiepmann = .FALSE.; IF (PRESENT(siepmann)) lsiepmann = siepmann
1143 2346 : lgal = .FALSE.; IF (PRESENT(gal)) lgal = gal
1144 2346 : lgal21 = .FALSE.; IF (PRESENT(gal21)) lgal21 = gal21
1145 2346 : ltab = .FALSE.; IF (PRESENT(tab)) ltab = tab
1146 :
1147 2346 : IF (llj) THEN
1148 0 : ipot = lj_type
1149 : check = .NOT. (llj_charmm .OR. lwilliams .OR. lgoodwin .OR. leam .OR. lnequip .OR. lallegro &
1150 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1151 0 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1152 0 : CPASSERT(check)
1153 : END IF
1154 2346 : IF (llj_charmm) THEN
1155 1004 : ipot = lj_charmm_type
1156 : check = .NOT. (llj .OR. lwilliams .OR. lgoodwin .OR. leam .OR. lnequip .OR. lallegro &
1157 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1158 1004 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1159 0 : CPASSERT(check)
1160 : END IF
1161 2346 : IF (lwilliams) THEN
1162 375 : ipot = wl_type
1163 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. leam .OR. lnequip .OR. lallegro &
1164 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1165 375 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1166 0 : CPASSERT(check)
1167 : END IF
1168 2346 : IF (lgoodwin) THEN
1169 0 : ipot = gw_type
1170 : check = .NOT. (llj .OR. llj_charmm .OR. lwilliams .OR. leam .OR. lnequip .OR. lallegro &
1171 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1172 0 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1173 0 : CPASSERT(check)
1174 : END IF
1175 2346 : IF (leam) THEN
1176 12 : ipot = ea_type
1177 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. lnequip .OR. lallegro &
1178 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1179 12 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1180 0 : CPASSERT(check)
1181 : END IF
1182 2346 : IF (lnequip) THEN
1183 4 : ipot = nequip_type
1184 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lallegro &
1185 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1186 4 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1187 0 : CPASSERT(check)
1188 : END IF
1189 2346 : IF (lallegro) THEN
1190 4 : ipot = allegro_type
1191 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1192 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1193 4 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1194 0 : CPASSERT(check)
1195 : END IF
1196 2346 : IF (lace) THEN
1197 6 : ipot = ace_type
1198 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1199 : .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp &
1200 6 : .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd)
1201 0 : CPASSERT(check)
1202 : END IF
1203 2346 : IF (ldeepmd) THEN
1204 2 : ipot = deepmd_type
1205 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1206 : .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp &
1207 2 : .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. lace)
1208 0 : CPASSERT(check)
1209 : END IF
1210 2346 : IF (lbmhft) THEN
1211 4 : ipot = ft_type
1212 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1213 : .OR. lallegro .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1214 4 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1215 0 : CPASSERT(check)
1216 : END IF
1217 2346 : IF (lbmhftd) THEN
1218 18 : ipot = ftd_type
1219 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1220 : .OR. lallegro .OR. lbmhft .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1221 18 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1222 0 : CPASSERT(check)
1223 : END IF
1224 2346 : IF (lipbv) THEN
1225 16 : ipot = ip_type
1226 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1227 : .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1228 16 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1229 0 : CPASSERT(check)
1230 : END IF
1231 2346 : IF (lbuck4r) THEN
1232 262 : ipot = b4_type
1233 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1234 : .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuckmo .OR. lgp .OR. ltersoff &
1235 262 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1236 0 : CPASSERT(check)
1237 : END IF
1238 2346 : IF (lbuckmo) THEN
1239 6 : ipot = bm_type
1240 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1241 : .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. ltersoff &
1242 6 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1243 0 : CPASSERT(check)
1244 : END IF
1245 2346 : IF (ltersoff) THEN
1246 40 : ipot = tersoff_type
1247 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1248 : .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
1249 40 : .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1250 0 : CPASSERT(check)
1251 : END IF
1252 2346 : IF (lsiepmann) THEN
1253 5 : ipot = siepmann_type
1254 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1255 : .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
1256 5 : .OR. ltersoff .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1257 0 : CPASSERT(check)
1258 : END IF
1259 2346 : IF (lgal) THEN
1260 1 : ipot = gal_type
1261 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1262 : .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
1263 1 : .OR. ltersoff .OR. lsiepmann .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace)
1264 0 : CPASSERT(check)
1265 : END IF
1266 2346 : IF (lgal21) THEN
1267 1 : ipot = gal21_type
1268 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1269 : .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
1270 1 : .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. ltab .OR. ldeepmd .OR. lace)
1271 0 : CPASSERT(check)
1272 : END IF
1273 2346 : IF (lgp) THEN
1274 578 : ipot = gp_type
1275 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1276 : .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgal21 .OR. lbuckmo &
1277 578 : .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. ltab .OR. ldeepmd .OR. lace)
1278 0 : CPASSERT(check)
1279 : END IF
1280 2346 : IF (ltab) THEN
1281 8 : ipot = tab_type
1282 : check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip &
1283 : .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lgal21 &
1284 8 : .OR. lbuckmo .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. lace)
1285 0 : CPASSERT(check)
1286 : END IF
1287 :
1288 2346 : lb1_old = 0
1289 2346 : ub1_old = 0
1290 2346 : IF (ASSOCIATED(p)) THEN
1291 307 : lb1_old = LBOUND(p%pot, 1)
1292 307 : ub1_old = UBOUND(p%pot, 1)
1293 307 : CALL pair_potential_p_create(work, lb=lb1_old, ub=ub1_old)
1294 307 : CALL pair_potential_p_copy(p, work)
1295 307 : CALL pair_potential_p_release(p)
1296 : END IF
1297 :
1298 2346 : CALL pair_potential_p_create(p, lb=lb1_new, ub=ub1_new)
1299 2346 : IF (ASSOCIATED(work)) THEN
1300 307 : CALL pair_potential_p_copy(work, p, istart=lb1_old, iend=ub1_old)
1301 : END IF
1302 2346 : std_dim = 1
1303 10908 : DO i = ub1_old + 1, ub1_new
1304 8562 : check = (SIZE(p%pot(i)%pot%type) == std_dim) .AND. (SIZE(p%pot(i)%pot%type) == std_dim)
1305 8562 : CPASSERT(check)
1306 17124 : p%pot(i)%pot%type = nn_type
1307 8562 : p%pot(i)%pot%shell_type = nosh_nosh
1308 8562 : p%pot(i)%pot%undef = .TRUE.
1309 8562 : p%pot(i)%pot%no_mb = .FALSE.
1310 8562 : p%pot(i)%pot%no_pp = .FALSE.
1311 8562 : p%pot(i)%pot%at1 = 'NULL'
1312 8562 : p%pot(i)%pot%at2 = 'NULL'
1313 8562 : p%pot(i)%pot%set(std_dim)%rmin = not_initialized
1314 8562 : p%pot(i)%pot%set(std_dim)%rmax = not_initialized
1315 3786 : SELECT CASE (ipot)
1316 : CASE (lj_type, lj_charmm_type)
1317 3786 : CALL pair_potential_lj_create(p%pot(i)%pot%set(std_dim)%lj)
1318 : CASE (wl_type)
1319 1011 : CALL pair_potential_williams_create(p%pot(i)%pot%set(std_dim)%willis)
1320 : CASE (gw_type)
1321 0 : CALL pair_potential_goodwin_create(p%pot(i)%pot%set(std_dim)%goodwin)
1322 : CASE (ea_type)
1323 20 : CALL pair_potential_eam_create(p%pot(i)%pot%set(std_dim)%eam)
1324 : CASE (nequip_type)
1325 12 : CALL pair_potential_nequip_create(p%pot(i)%pot%set(std_dim)%nequip)
1326 : CASE (allegro_type)
1327 8 : CALL pair_potential_allegro_create(p%pot(i)%pot%set(std_dim)%allegro)
1328 : CASE (ace_type)
1329 18 : CALL pair_potential_ace_create(p%pot(i)%pot%set(std_dim)%ace)
1330 : CASE (deepmd_type)
1331 6 : CALL pair_potential_deepmd_create(p%pot(i)%pot%set(std_dim)%deepmd)
1332 : CASE (ft_type)
1333 12 : CALL pair_potential_bmhft_create(p%pot(i)%pot%set(std_dim)%ft)
1334 : CASE (ftd_type)
1335 66 : CALL pair_potential_bmhftd_create(p%pot(i)%pot%set(std_dim)%ftd)
1336 : CASE (ip_type)
1337 48 : CALL pair_potential_ipbv_create(p%pot(i)%pot%set(std_dim)%ipbv)
1338 : CASE (b4_type)
1339 262 : CALL pair_potential_buck4r_create(p%pot(i)%pot%set(std_dim)%buck4r)
1340 : CASE (bm_type)
1341 14 : CALL pair_potential_buckmo_create(p%pot(i)%pot%set(std_dim)%buckmo)
1342 : CASE (gp_type)
1343 3224 : CALL pair_potential_gp_create(p%pot(i)%pot%set(std_dim)%gp)
1344 : CASE (tersoff_type)
1345 44 : CALL pair_potential_tersoff_create(p%pot(i)%pot%set(std_dim)%tersoff)
1346 : CASE (siepmann_type)
1347 5 : CALL pair_potential_siepmann_create(p%pot(i)%pot%set(std_dim)%siepmann)
1348 : CASE (gal_type)
1349 1 : CALL pair_potential_gal_create(p%pot(i)%pot%set(std_dim)%gal)
1350 : CASE (gal21_type)
1351 1 : CALL pair_potential_gal21_create(p%pot(i)%pot%set(std_dim)%gal21)
1352 : CASE (tab_type)
1353 8562 : CALL pair_potential_tab_create(p%pot(i)%pot%set(std_dim)%tab)
1354 : END SELECT
1355 8562 : NULLIFY (p%pot(i)%pot%spl_f)
1356 10908 : NULLIFY (p%pot(i)%pot%pair_spline_data)
1357 : END DO
1358 :
1359 2346 : IF (ASSOCIATED(work)) CALL pair_potential_p_release(work)
1360 2346 : END SUBROUTINE pair_potential_reallocate
1361 :
1362 : ! **************************************************************************************************
1363 : !> \brief Creates the generic potential type
1364 : !> \param gp ...
1365 : !> \author Teodoro Laino [teo] 11.2005
1366 : ! **************************************************************************************************
1367 6480 : SUBROUTINE pair_potential_gp_create(gp)
1368 : TYPE(gp_pot_type), POINTER :: gp
1369 :
1370 6480 : CPASSERT(.NOT. ASSOCIATED(gp))
1371 6480 : ALLOCATE (gp)
1372 : NULLIFY (gp%parameters)
1373 : NULLIFY (gp%values)
1374 6480 : CALL pair_potential_gp_clean(gp)
1375 6480 : END SUBROUTINE pair_potential_gp_create
1376 :
1377 : ! **************************************************************************************************
1378 : !> \brief Copy two generic potential type
1379 : !> \param gp_source ...
1380 : !> \param gp_dest ...
1381 : !> \author Teodoro Laino [teo] 11.2005
1382 : ! **************************************************************************************************
1383 12538 : SUBROUTINE pair_potential_gp_copy(gp_source, gp_dest)
1384 : TYPE(gp_pot_type), POINTER :: gp_source, gp_dest
1385 :
1386 : INTEGER :: idim
1387 :
1388 12538 : IF (.NOT. ASSOCIATED(gp_source)) RETURN
1389 3256 : IF (ASSOCIATED(gp_dest)) CALL pair_potential_gp_release(gp_dest)
1390 3256 : CALL pair_potential_gp_create(gp_dest)
1391 3256 : gp_dest%myid = gp_source%myid
1392 3256 : gp_dest%potential = gp_source%potential
1393 3256 : gp_dest%variables = gp_source%variables
1394 3256 : IF (ASSOCIATED(gp_source%parameters)) THEN
1395 3256 : idim = SIZE(gp_source%parameters)
1396 9768 : ALLOCATE (gp_dest%parameters(idim))
1397 22904 : gp_dest%parameters = gp_source%parameters
1398 : END IF
1399 3256 : IF (ASSOCIATED(gp_source%values)) THEN
1400 3256 : idim = SIZE(gp_source%values)
1401 9768 : ALLOCATE (gp_dest%values(idim))
1402 22904 : gp_dest%values = gp_source%values
1403 : END IF
1404 : END SUBROUTINE pair_potential_gp_copy
1405 :
1406 : ! **************************************************************************************************
1407 : !> \brief Cleans the generic potential type
1408 : !> \param gp ...
1409 : !> \author Teodoro Laino [teo] 11.2005
1410 : ! **************************************************************************************************
1411 576513 : SUBROUTINE pair_potential_gp_clean(gp)
1412 : TYPE(gp_pot_type), POINTER :: gp
1413 :
1414 576513 : IF (.NOT. ASSOCIATED(gp)) RETURN
1415 6480 : gp%myid = 0
1416 6480 : gp%potential = ""
1417 6480 : gp%variables = ""
1418 6480 : IF (ASSOCIATED(gp%values)) THEN
1419 0 : DEALLOCATE (gp%values)
1420 : END IF
1421 6480 : IF (ASSOCIATED(gp%parameters)) THEN
1422 0 : DEALLOCATE (gp%parameters)
1423 : END IF
1424 : END SUBROUTINE pair_potential_gp_clean
1425 :
1426 : ! **************************************************************************************************
1427 : !> \brief Destroys the generic potential type
1428 : !> \param gp ...
1429 : !> \author Teodoro Laino [teo] 11.2005
1430 : ! **************************************************************************************************
1431 525742 : SUBROUTINE pair_potential_gp_release(gp)
1432 : TYPE(gp_pot_type), POINTER :: gp
1433 :
1434 525742 : IF (ASSOCIATED(gp)) THEN
1435 6480 : IF (ASSOCIATED(gp%parameters)) THEN
1436 6480 : DEALLOCATE (gp%parameters)
1437 : END IF
1438 6480 : IF (ASSOCIATED(gp%values)) THEN
1439 6480 : DEALLOCATE (gp%values)
1440 : END IF
1441 6480 : DEALLOCATE (gp)
1442 : END IF
1443 525742 : NULLIFY (gp)
1444 525742 : END SUBROUTINE pair_potential_gp_release
1445 :
1446 : ! **************************************************************************************************
1447 : !> \brief Cleans the LJ potential type
1448 : !> \param lj ...
1449 : !> \author Teodoro Laino [teo] 11.2005
1450 : ! **************************************************************************************************
1451 505146 : SUBROUTINE pair_potential_lj_create(lj)
1452 : TYPE(lj_pot_type), POINTER :: lj
1453 :
1454 505146 : CPASSERT(.NOT. ASSOCIATED(lj))
1455 505146 : ALLOCATE (lj)
1456 505146 : CALL pair_potential_lj_clean(lj)
1457 505146 : END SUBROUTINE pair_potential_lj_create
1458 :
1459 : ! **************************************************************************************************
1460 : !> \brief Copy two LJ potential type
1461 : !> \param lj_source ...
1462 : !> \param lj_dest ...
1463 : !> \author Teodoro Laino [teo] 11.2005
1464 : ! **************************************************************************************************
1465 12538 : SUBROUTINE pair_potential_lj_copy(lj_source, lj_dest)
1466 : TYPE(lj_pot_type), POINTER :: lj_source, lj_dest
1467 :
1468 12538 : IF (.NOT. ASSOCIATED(lj_source)) RETURN
1469 5110 : IF (ASSOCIATED(lj_dest)) CALL pair_potential_lj_release(lj_dest)
1470 5110 : CALL pair_potential_lj_create(lj_dest)
1471 5110 : lj_dest%epsilon = lj_source%epsilon
1472 5110 : lj_dest%sigma6 = lj_source%sigma6
1473 5110 : lj_dest%sigma12 = lj_source%sigma12
1474 : END SUBROUTINE pair_potential_lj_copy
1475 :
1476 : ! **************************************************************************************************
1477 : !> \brief Creates the LJ potential type
1478 : !> \param lj ...
1479 : !> \author Teodoro Laino [teo] 11.2005
1480 : ! **************************************************************************************************
1481 1075179 : SUBROUTINE pair_potential_lj_clean(lj)
1482 : TYPE(lj_pot_type), POINTER :: lj
1483 :
1484 1075179 : IF (.NOT. ASSOCIATED(lj)) RETURN
1485 525240 : lj%epsilon = 0.0_dp
1486 525240 : lj%sigma6 = 0.0_dp
1487 525240 : lj%sigma12 = 0.0_dp
1488 : END SUBROUTINE pair_potential_lj_clean
1489 :
1490 : ! **************************************************************************************************
1491 : !> \brief Destroys the LJ potential type
1492 : !> \param lj ...
1493 : !> \author Teodoro Laino [teo] 11.2005
1494 : ! **************************************************************************************************
1495 525744 : SUBROUTINE pair_potential_lj_release(lj)
1496 : TYPE(lj_pot_type), POINTER :: lj
1497 :
1498 525744 : IF (ASSOCIATED(lj)) THEN
1499 505146 : DEALLOCATE (lj)
1500 : END IF
1501 525744 : NULLIFY (lj)
1502 525744 : END SUBROUTINE pair_potential_lj_release
1503 :
1504 : ! **************************************************************************************************
1505 : !> \brief Creates the WILLIAMS potential type
1506 : !> \param willis ...
1507 : !> \author Teodoro Laino [teo] 11.2005
1508 : ! **************************************************************************************************
1509 3160 : SUBROUTINE pair_potential_williams_create(willis)
1510 : TYPE(williams_pot_type), POINTER :: willis
1511 :
1512 3160 : CPASSERT(.NOT. ASSOCIATED(willis))
1513 3160 : ALLOCATE (willis)
1514 3160 : CALL pair_potential_williams_clean(willis)
1515 3160 : END SUBROUTINE pair_potential_williams_create
1516 :
1517 : ! **************************************************************************************************
1518 : !> \brief Copy two WILLIAMS potential type
1519 : !> \param willis_source ...
1520 : !> \param willis_dest ...
1521 : !> \author Teodoro Laino [teo] 11.2005
1522 : ! **************************************************************************************************
1523 12538 : SUBROUTINE pair_potential_williams_copy(willis_source, willis_dest)
1524 : TYPE(williams_pot_type), POINTER :: willis_source, willis_dest
1525 :
1526 12538 : IF (.NOT. ASSOCIATED(willis_source)) RETURN
1527 2149 : IF (ASSOCIATED(willis_dest)) CALL pair_potential_williams_release(willis_dest)
1528 2149 : CALL pair_potential_williams_create(willis_dest)
1529 2149 : willis_dest%a = willis_source%a
1530 2149 : willis_dest%b = willis_source%b
1531 2149 : willis_dest%c = willis_source%c
1532 : END SUBROUTINE pair_potential_williams_copy
1533 :
1534 : ! **************************************************************************************************
1535 : !> \brief Creates the WILLIAMS potential type
1536 : !> \param willis ...
1537 : !> \author Teodoro Laino [teo] 11.2005
1538 : ! **************************************************************************************************
1539 573193 : SUBROUTINE pair_potential_williams_clean(willis)
1540 : TYPE(williams_pot_type), POINTER :: willis
1541 :
1542 573193 : IF (.NOT. ASSOCIATED(willis)) RETURN
1543 3210 : willis%a = 0.0_dp
1544 3210 : willis%b = 0.0_dp
1545 3210 : willis%c = 0.0_dp
1546 : END SUBROUTINE pair_potential_williams_clean
1547 :
1548 : ! **************************************************************************************************
1549 : !> \brief Destroys the WILLIAMS potential type
1550 : !> \param willis ...
1551 : !> \author Teodoro Laino [teo] 11.2005
1552 : ! **************************************************************************************************
1553 525744 : SUBROUTINE pair_potential_williams_release(willis)
1554 : TYPE(williams_pot_type), POINTER :: willis
1555 :
1556 525744 : IF (ASSOCIATED(willis)) THEN
1557 3160 : DEALLOCATE (willis)
1558 : END IF
1559 525744 : NULLIFY (willis)
1560 525744 : END SUBROUTINE pair_potential_williams_release
1561 :
1562 : ! **************************************************************************************************
1563 : !> \brief Creates the GOODWIN potential type
1564 : !> \param goodwin ...
1565 : !> \author Teodoro Laino [teo] 11.2005
1566 : ! **************************************************************************************************
1567 0 : SUBROUTINE pair_potential_goodwin_create(goodwin)
1568 : TYPE(goodwin_pot_type), POINTER :: goodwin
1569 :
1570 0 : CPASSERT(.NOT. ASSOCIATED(goodwin))
1571 0 : ALLOCATE (goodwin)
1572 0 : CALL pair_potential_goodwin_clean(goodwin)
1573 0 : END SUBROUTINE pair_potential_goodwin_create
1574 :
1575 : ! **************************************************************************************************
1576 : !> \brief Copy two GOODWIN potential type
1577 : !> \param goodwin_source ...
1578 : !> \param goodwin_dest ...
1579 : !> \author Teodoro Laino [teo] 11.2005
1580 : ! **************************************************************************************************
1581 12538 : SUBROUTINE pair_potential_goodwin_copy(goodwin_source, goodwin_dest)
1582 : TYPE(goodwin_pot_type), POINTER :: goodwin_source, goodwin_dest
1583 :
1584 12538 : IF (.NOT. ASSOCIATED(goodwin_source)) RETURN
1585 0 : IF (ASSOCIATED(goodwin_dest)) CALL pair_potential_goodwin_release(goodwin_dest)
1586 0 : CALL pair_potential_goodwin_create(goodwin_dest)
1587 0 : goodwin_dest%vr0 = goodwin_source%vr0
1588 0 : goodwin_dest%d = goodwin_source%d
1589 0 : goodwin_dest%dc = goodwin_source%dc
1590 0 : goodwin_dest%m = goodwin_source%m
1591 0 : goodwin_dest%mc = goodwin_source%mc
1592 : END SUBROUTINE pair_potential_goodwin_copy
1593 :
1594 : ! **************************************************************************************************
1595 : !> \brief Creates the GOODWIN potential type
1596 : !> \param goodwin ...
1597 : !> \author Teodoro Laino [teo] 11.2005
1598 : ! **************************************************************************************************
1599 570033 : SUBROUTINE pair_potential_goodwin_clean(goodwin)
1600 : TYPE(goodwin_pot_type), POINTER :: goodwin
1601 :
1602 570033 : IF (.NOT. ASSOCIATED(goodwin)) RETURN
1603 0 : goodwin%vr0 = 0.0_dp
1604 0 : goodwin%d = 0.0_dp
1605 0 : goodwin%dc = 0.0_dp
1606 0 : goodwin%m = 0.0_dp
1607 0 : goodwin%mc = 0.0_dp
1608 : END SUBROUTINE pair_potential_goodwin_clean
1609 :
1610 : ! **************************************************************************************************
1611 : !> \brief Destroys the GOODWIN potential type
1612 : !> \param goodwin ...
1613 : !> \author Teodoro Laino [teo] 11.2005
1614 : ! **************************************************************************************************
1615 525742 : SUBROUTINE pair_potential_goodwin_release(goodwin)
1616 : TYPE(goodwin_pot_type), POINTER :: goodwin
1617 :
1618 525742 : IF (ASSOCIATED(goodwin)) THEN
1619 0 : DEALLOCATE (goodwin)
1620 : END IF
1621 525742 : NULLIFY (goodwin)
1622 525742 : END SUBROUTINE pair_potential_goodwin_release
1623 :
1624 : ! **************************************************************************************************
1625 : !> \brief Creates the EAM potential type
1626 : !> \param eam ...
1627 : !> \author Teodoro Laino [teo] 11.2005
1628 : ! **************************************************************************************************
1629 44 : SUBROUTINE pair_potential_eam_create(eam)
1630 : TYPE(eam_pot_type), POINTER :: eam
1631 :
1632 44 : CPASSERT(.NOT. ASSOCIATED(eam))
1633 44 : ALLOCATE (eam)
1634 : NULLIFY (eam%rho, eam%phi, eam%frho, eam%rhoval, eam%rval, &
1635 : eam%rhop, eam%phip, eam%frhop)
1636 44 : CALL pair_potential_eam_clean(eam)
1637 44 : END SUBROUTINE pair_potential_eam_create
1638 :
1639 : ! **************************************************************************************************
1640 : !> \brief Copy two EAM potential type
1641 : !> \param eam_source ...
1642 : !> \param eam_dest ...
1643 : !> \author Teodoro Laino [teo] 11.2005
1644 : ! **************************************************************************************************
1645 12538 : SUBROUTINE pair_potential_eam_copy(eam_source, eam_dest)
1646 : TYPE(eam_pot_type), POINTER :: eam_source, eam_dest
1647 :
1648 12538 : IF (.NOT. ASSOCIATED(eam_source)) RETURN
1649 24 : IF (ASSOCIATED(eam_dest)) CALL pair_potential_eam_release(eam_dest)
1650 24 : CALL pair_potential_eam_create(eam_dest)
1651 24 : eam_dest%eam_file_name = eam_source%eam_file_name
1652 24 : eam_dest%drar = eam_source%drar
1653 24 : eam_dest%drhoar = eam_source%drhoar
1654 24 : eam_dest%acutal = eam_source%acutal
1655 24 : eam_dest%npoints = eam_source%npoints
1656 : ! Allocate arrays with the proper size
1657 24 : CALL reallocate(eam_dest%rho, 1, eam_dest%npoints)
1658 24 : CALL reallocate(eam_dest%rhop, 1, eam_dest%npoints)
1659 24 : CALL reallocate(eam_dest%phi, 1, eam_dest%npoints)
1660 24 : CALL reallocate(eam_dest%phip, 1, eam_dest%npoints)
1661 24 : CALL reallocate(eam_dest%frho, 1, eam_dest%npoints)
1662 24 : CALL reallocate(eam_dest%frhop, 1, eam_dest%npoints)
1663 24 : CALL reallocate(eam_dest%rval, 1, eam_dest%npoints)
1664 24 : CALL reallocate(eam_dest%rhoval, 1, eam_dest%npoints)
1665 132024 : eam_dest%rho = eam_source%rho
1666 132024 : eam_dest%phi = eam_source%phi
1667 132024 : eam_dest%frho = eam_source%frho
1668 132024 : eam_dest%rhoval = eam_source%rhoval
1669 132024 : eam_dest%rval = eam_source%rval
1670 132024 : eam_dest%rhop = eam_source%rhop
1671 132024 : eam_dest%phip = eam_source%phip
1672 132024 : eam_dest%frhop = eam_source%frhop
1673 : END SUBROUTINE pair_potential_eam_copy
1674 :
1675 : ! **************************************************************************************************
1676 : !> \brief Creates the EAM potential type
1677 : !> \param eam ...
1678 : !> \author Teodoro Laino [teo] 11.2005
1679 : ! **************************************************************************************************
1680 570077 : SUBROUTINE pair_potential_eam_clean(eam)
1681 : TYPE(eam_pot_type), POINTER :: eam
1682 :
1683 570077 : IF (.NOT. ASSOCIATED(eam)) RETURN
1684 44 : eam%eam_file_name = 'NULL'
1685 44 : eam%drar = 0.0_dp
1686 44 : eam%drhoar = 0.0_dp
1687 44 : eam%acutal = 0.0_dp
1688 44 : eam%npoints = 0
1689 44 : CALL reallocate(eam%rho, 1, eam%npoints)
1690 44 : CALL reallocate(eam%rhop, 1, eam%npoints)
1691 44 : CALL reallocate(eam%phi, 1, eam%npoints)
1692 44 : CALL reallocate(eam%phip, 1, eam%npoints)
1693 44 : CALL reallocate(eam%frho, 1, eam%npoints)
1694 44 : CALL reallocate(eam%frhop, 1, eam%npoints)
1695 44 : CALL reallocate(eam%rval, 1, eam%npoints)
1696 44 : CALL reallocate(eam%rhoval, 1, eam%npoints)
1697 : END SUBROUTINE pair_potential_eam_clean
1698 :
1699 : ! **************************************************************************************************
1700 : !> \brief Destroys the EAM potential type
1701 : !> \param eam ...
1702 : !> \author Teodoro Laino [teo] 11.2005
1703 : ! **************************************************************************************************
1704 525742 : SUBROUTINE pair_potential_eam_release(eam)
1705 : TYPE(eam_pot_type), POINTER :: eam
1706 :
1707 525742 : IF (ASSOCIATED(eam)) THEN
1708 44 : IF (ASSOCIATED(eam%rho)) THEN
1709 44 : DEALLOCATE (eam%rho)
1710 : END IF
1711 44 : IF (ASSOCIATED(eam%rhop)) THEN
1712 44 : DEALLOCATE (eam%rhop)
1713 : END IF
1714 44 : IF (ASSOCIATED(eam%phi)) THEN
1715 44 : DEALLOCATE (eam%phi)
1716 : END IF
1717 44 : IF (ASSOCIATED(eam%phip)) THEN
1718 44 : DEALLOCATE (eam%phip)
1719 : END IF
1720 44 : IF (ASSOCIATED(eam%frho)) THEN
1721 44 : DEALLOCATE (eam%frho)
1722 : END IF
1723 44 : IF (ASSOCIATED(eam%frhop)) THEN
1724 44 : DEALLOCATE (eam%frhop)
1725 : END IF
1726 44 : IF (ASSOCIATED(eam%rval)) THEN
1727 44 : DEALLOCATE (eam%rval)
1728 : END IF
1729 44 : IF (ASSOCIATED(eam%rhoval)) THEN
1730 44 : DEALLOCATE (eam%rhoval)
1731 : END IF
1732 44 : DEALLOCATE (eam)
1733 : END IF
1734 525742 : END SUBROUTINE pair_potential_eam_release
1735 :
1736 : ! **************************************************************************************************
1737 : !> \brief Creates the ACE potential type
1738 : !> \param ace ...
1739 : !> \author
1740 : ! **************************************************************************************************
1741 36 : SUBROUTINE pair_potential_ace_create(ace)
1742 : TYPE(ace_pot_type), POINTER :: ace
1743 :
1744 36 : CPASSERT(.NOT. ASSOCIATED(ace))
1745 36 : ALLOCATE (ace)
1746 36 : END SUBROUTINE pair_potential_ace_create
1747 :
1748 : ! **************************************************************************************************
1749 : !> \brief Copy two ACE potential type
1750 : !> \param ace_source ...
1751 : !> \param ace_dest ...
1752 : !> \author
1753 : ! **************************************************************************************************
1754 12538 : SUBROUTINE pair_potential_ace_copy(ace_source, ace_dest)
1755 : TYPE(ace_pot_type), POINTER :: ace_source, ace_dest
1756 :
1757 12538 : IF (.NOT. ASSOCIATED(ace_source)) RETURN
1758 18 : NULLIFY (ace_dest)
1759 : IF (ASSOCIATED(ace_dest)) CALL pair_potential_ace_release(ace_dest)
1760 18 : CALL pair_potential_ace_create(ace_dest)
1761 18 : ace_dest = ace_source
1762 : END SUBROUTINE pair_potential_ace_copy
1763 :
1764 : ! **************************************************************************************************
1765 : !> \brief CLEAN the ACE potential type
1766 : !> \param ace ...
1767 : !> \author
1768 : ! **************************************************************************************************
1769 570033 : SUBROUTINE pair_potential_ace_clean(ace)
1770 : TYPE(ace_pot_type), POINTER :: ace
1771 :
1772 570033 : IF (.NOT. ASSOCIATED(ace)) RETURN
1773 0 : ace = ace_pot_type()
1774 : END SUBROUTINE pair_potential_ace_clean
1775 :
1776 : ! **************************************************************************************************
1777 : !> \brief Destroys the ACE potential type
1778 : !> \param ace ...
1779 : !> \author
1780 : ! **************************************************************************************************
1781 525742 : SUBROUTINE pair_potential_ace_release(ace)
1782 : TYPE(ace_pot_type), POINTER :: ace
1783 :
1784 525742 : IF (ASSOCIATED(ace)) THEN
1785 36 : DEALLOCATE (ace)
1786 : END IF
1787 525742 : END SUBROUTINE pair_potential_ace_release
1788 :
1789 : ! **************************************************************************************************
1790 : !> \brief Creates the DEEPMD potential type
1791 : !> \param deepmd ...
1792 : !> \author Yongbin Zhuang 07.2019
1793 : ! **************************************************************************************************
1794 12 : SUBROUTINE pair_potential_deepmd_create(deepmd)
1795 : TYPE(deepmd_pot_type), POINTER :: deepmd
1796 :
1797 12 : CPASSERT(.NOT. ASSOCIATED(deepmd))
1798 12 : ALLOCATE (deepmd)
1799 12 : END SUBROUTINE pair_potential_deepmd_create
1800 :
1801 : ! **************************************************************************************************
1802 : !> \brief Copy two DEEPMD potential type
1803 : !> \param deepmd_source ...
1804 : !> \param deepmd_dest ...
1805 : !> \author Yongbin Zhuang 07.2019
1806 : ! **************************************************************************************************
1807 12538 : SUBROUTINE pair_potential_deepmd_copy(deepmd_source, deepmd_dest)
1808 : TYPE(deepmd_pot_type), POINTER :: deepmd_source, deepmd_dest
1809 :
1810 12538 : IF (.NOT. ASSOCIATED(deepmd_source)) RETURN
1811 6 : NULLIFY (deepmd_dest)
1812 : IF (ASSOCIATED(deepmd_dest)) CALL pair_potential_deepmd_release(deepmd_dest)
1813 6 : CALL pair_potential_deepmd_create(deepmd_dest)
1814 6 : deepmd_dest = deepmd_source
1815 : END SUBROUTINE pair_potential_deepmd_copy
1816 :
1817 : ! **************************************************************************************************
1818 : !> \brief CLEAN the DEEPMD potential type
1819 : !> \param deepmd ...
1820 : !> \author Yongbin Zhuang 07.2019
1821 : ! **************************************************************************************************
1822 570033 : SUBROUTINE pair_potential_deepmd_clean(deepmd)
1823 : TYPE(deepmd_pot_type), POINTER :: deepmd
1824 :
1825 570033 : IF (.NOT. ASSOCIATED(deepmd)) RETURN
1826 0 : deepmd = deepmd_pot_type()
1827 : END SUBROUTINE pair_potential_deepmd_clean
1828 :
1829 : ! **************************************************************************************************
1830 : !> \brief Destroys the DEEPMD potential type
1831 : !> \param deepmd ...
1832 : !> \author Yongbin Zhuang 07.2019
1833 : ! **************************************************************************************************
1834 525742 : SUBROUTINE pair_potential_deepmd_release(deepmd)
1835 : TYPE(deepmd_pot_type), POINTER :: deepmd
1836 :
1837 525742 : IF (ASSOCIATED(deepmd)) THEN
1838 12 : DEALLOCATE (deepmd)
1839 : END IF
1840 525742 : END SUBROUTINE pair_potential_deepmd_release
1841 :
1842 : ! **************************************************************************************************
1843 : !> \brief Creates the NEQUIP potential type
1844 : !> \param nequip ...
1845 : !> \author Gabriele Tocci 2023
1846 : ! **************************************************************************************************
1847 24 : SUBROUTINE pair_potential_nequip_create(nequip)
1848 : TYPE(nequip_pot_type), POINTER :: nequip
1849 :
1850 24 : CPASSERT(.NOT. ASSOCIATED(nequip))
1851 24 : ALLOCATE (nequip)
1852 24 : END SUBROUTINE pair_potential_nequip_create
1853 :
1854 : ! **************************************************************************************************
1855 : !> \brief Copy two NEQUIP potential type
1856 : !> \param nequip_source ...
1857 : !> \param nequip_dest ...
1858 : !> \author Gabriele Tocci 2023
1859 : ! **************************************************************************************************
1860 12538 : SUBROUTINE pair_potential_nequip_copy(nequip_source, nequip_dest)
1861 : TYPE(nequip_pot_type), POINTER :: nequip_source, nequip_dest
1862 :
1863 12538 : IF (.NOT. ASSOCIATED(nequip_source)) RETURN
1864 12 : IF (ASSOCIATED(nequip_dest)) CALL pair_potential_nequip_release(nequip_dest)
1865 12 : CALL pair_potential_nequip_create(nequip_dest)
1866 12 : nequip_dest = nequip_source
1867 :
1868 : END SUBROUTINE pair_potential_nequip_copy
1869 :
1870 : ! **************************************************************************************************
1871 : !> \brief Creates the NEQUIP potential type
1872 : !> \param nequip ...
1873 : !> \author Gabriele Tocci 2023
1874 : ! **************************************************************************************************
1875 570033 : SUBROUTINE pair_potential_nequip_clean(nequip)
1876 : TYPE(nequip_pot_type), POINTER :: nequip
1877 :
1878 570033 : IF (.NOT. ASSOCIATED(nequip)) RETURN
1879 0 : nequip = nequip_pot_type()
1880 :
1881 : END SUBROUTINE pair_potential_nequip_clean
1882 :
1883 : ! **************************************************************************************************
1884 : !> \brief Destroys the NEQUIP potential type
1885 : !> \param nequip ...
1886 : !> \author Gabriele Tocci 2023
1887 : ! **************************************************************************************************
1888 525742 : SUBROUTINE pair_potential_nequip_release(nequip)
1889 : TYPE(nequip_pot_type), POINTER :: nequip
1890 :
1891 525742 : IF (ASSOCIATED(nequip)) THEN
1892 24 : DEALLOCATE (nequip)
1893 : END IF
1894 525742 : END SUBROUTINE pair_potential_nequip_release
1895 :
1896 : ! **************************************************************************************************
1897 : !> \brief Creates the ALLEGRO potential type
1898 : !> \param allegro ...
1899 : !> \author Gabriele Tocci 2023
1900 : ! **************************************************************************************************
1901 16 : SUBROUTINE pair_potential_allegro_create(allegro)
1902 : TYPE(allegro_pot_type), POINTER :: allegro
1903 :
1904 16 : CPASSERT(.NOT. ASSOCIATED(allegro))
1905 16 : ALLOCATE (allegro)
1906 16 : END SUBROUTINE pair_potential_allegro_create
1907 :
1908 : ! **************************************************************************************************
1909 : !> \brief Copy two ALLEGRO potential type
1910 : !> \param allegro_source ...
1911 : !> \param allegro_dest ...
1912 : !> \author Gabriele Tocci 2023
1913 : ! **************************************************************************************************
1914 12538 : SUBROUTINE pair_potential_allegro_copy(allegro_source, allegro_dest)
1915 : TYPE(allegro_pot_type), POINTER :: allegro_source, allegro_dest
1916 :
1917 12538 : IF (.NOT. ASSOCIATED(allegro_source)) RETURN
1918 8 : IF (ASSOCIATED(allegro_dest)) CALL pair_potential_allegro_release(allegro_dest)
1919 8 : CALL pair_potential_allegro_create(allegro_dest)
1920 8 : allegro_dest = allegro_source
1921 : END SUBROUTINE pair_potential_allegro_copy
1922 :
1923 : ! **************************************************************************************************
1924 : !> \brief Creates the ALLEGRO potential type
1925 : !> \param allegro ...
1926 : !> \author Gabriele Tocci 2023
1927 : ! **************************************************************************************************
1928 570033 : SUBROUTINE pair_potential_allegro_clean(allegro)
1929 : TYPE(allegro_pot_type), POINTER :: allegro
1930 :
1931 570033 : IF (.NOT. ASSOCIATED(allegro)) RETURN
1932 0 : allegro = allegro_pot_type()
1933 :
1934 : END SUBROUTINE pair_potential_allegro_clean
1935 :
1936 : ! **************************************************************************************************
1937 : !> \brief Destroys the ALLEGRO potential type
1938 : !> \param allegro ...
1939 : !> \author Gabriele Tocci 2023
1940 : ! **************************************************************************************************
1941 525742 : SUBROUTINE pair_potential_allegro_release(allegro)
1942 : TYPE(allegro_pot_type), POINTER :: allegro
1943 :
1944 525742 : IF (ASSOCIATED(allegro)) THEN
1945 16 : DEALLOCATE (allegro)
1946 : END IF
1947 525742 : END SUBROUTINE pair_potential_allegro_release
1948 :
1949 : ! **************************************************************************************************
1950 : !> \brief Creates the BMHFT (TOSI-FUMI) potential type
1951 : !> \param ft ...
1952 : !> \author Teodoro Laino [teo] 11.2005
1953 : ! **************************************************************************************************
1954 24 : SUBROUTINE pair_potential_bmhft_create(ft)
1955 : TYPE(ft_pot_type), POINTER :: ft
1956 :
1957 24 : CPASSERT(.NOT. ASSOCIATED(ft))
1958 24 : ALLOCATE (ft)
1959 24 : CALL pair_potential_bmhft_clean(ft)
1960 24 : END SUBROUTINE pair_potential_bmhft_create
1961 :
1962 : ! **************************************************************************************************
1963 : !> \brief Copy two BMHFT (TOSI-FUMI) potential type
1964 : !> \param ft_source ...
1965 : !> \param ft_dest ...
1966 : !> \author Teodoro Laino [teo] 11.2005
1967 : ! **************************************************************************************************
1968 12538 : SUBROUTINE pair_potential_bmhft_copy(ft_source, ft_dest)
1969 : TYPE(ft_pot_type), POINTER :: ft_source, ft_dest
1970 :
1971 12538 : IF (.NOT. ASSOCIATED(ft_source)) RETURN
1972 12 : IF (ASSOCIATED(ft_dest)) CALL pair_potential_bmhft_release(ft_dest)
1973 12 : CALL pair_potential_bmhft_create(ft_dest)
1974 12 : ft_dest%A = ft_source%A
1975 12 : ft_dest%B = ft_source%B
1976 12 : ft_dest%C = ft_source%C
1977 12 : ft_dest%D = ft_source%D
1978 : END SUBROUTINE pair_potential_bmhft_copy
1979 :
1980 : ! **************************************************************************************************
1981 : !> \brief Creates the BMHFT (TOSI-FUMI) potential type
1982 : !> \param ft ...
1983 : !> \author Teodoro Laino [teo] 11.2005
1984 : ! **************************************************************************************************
1985 570057 : SUBROUTINE pair_potential_bmhft_clean(ft)
1986 : TYPE(ft_pot_type), POINTER :: ft
1987 :
1988 570057 : IF (.NOT. ASSOCIATED(ft)) RETURN
1989 24 : ft%A = 0.0_dp
1990 24 : ft%B = 0.0_dp
1991 24 : ft%C = 0.0_dp
1992 24 : ft%D = 0.0_dp
1993 : END SUBROUTINE pair_potential_bmhft_clean
1994 :
1995 : ! **************************************************************************************************
1996 : !> \brief Destroys the BMHFT potential type
1997 : !> \param ft ...
1998 : !> \author Teodoro Laino [teo] 11.2005
1999 : ! **************************************************************************************************
2000 525742 : SUBROUTINE pair_potential_bmhft_release(ft)
2001 : TYPE(ft_pot_type), POINTER :: ft
2002 :
2003 525742 : IF (ASSOCIATED(ft)) THEN
2004 24 : DEALLOCATE (ft)
2005 : END IF
2006 525742 : NULLIFY (ft)
2007 525742 : END SUBROUTINE pair_potential_bmhft_release
2008 :
2009 : ! **************************************************************************************************
2010 : !> \brief Creates the BMHFTD (damped TOSI-FUMI) potential type
2011 : !> \param ftd ...
2012 : !> \author Mathieu Salanne 05.2010
2013 : ! **************************************************************************************************
2014 132 : SUBROUTINE pair_potential_bmhftd_create(ftd)
2015 : TYPE(ftd_pot_type), POINTER :: ftd
2016 :
2017 132 : CPASSERT(.NOT. ASSOCIATED(ftd))
2018 528 : ALLOCATE (ftd)
2019 132 : CALL pair_potential_bmhftd_clean(ftd)
2020 132 : END SUBROUTINE pair_potential_bmhftd_create
2021 :
2022 : ! **************************************************************************************************
2023 : !> \brief Copy two BMHFTD (Damped TOSI-FUMI) potential type
2024 : !> \param ftd_source ...
2025 : !> \param ftd_dest ...
2026 : !> \author Mathieu Salanne 05.2010
2027 : ! **************************************************************************************************
2028 12538 : SUBROUTINE pair_potential_bmhftd_copy(ftd_source, ftd_dest)
2029 : TYPE(ftd_pot_type), POINTER :: ftd_source, ftd_dest
2030 :
2031 12538 : IF (.NOT. ASSOCIATED(ftd_source)) RETURN
2032 66 : IF (ASSOCIATED(ftd_dest)) CALL pair_potential_bmhftd_release(ftd_dest)
2033 66 : CALL pair_potential_bmhftd_create(ftd_dest)
2034 66 : ftd_dest%A = ftd_source%A
2035 66 : ftd_dest%B = ftd_source%B
2036 66 : ftd_dest%C = ftd_source%C
2037 66 : ftd_dest%D = ftd_source%D
2038 330 : ftd_dest%BD = ftd_source%BD
2039 : END SUBROUTINE pair_potential_bmhftd_copy
2040 :
2041 : ! **************************************************************************************************
2042 : !> \brief Cleans the BMHFTD (damped TOSI-FUMI) potential type
2043 : !> \param ftd ...
2044 : !> \author Mathieu Salanne
2045 : ! **************************************************************************************************
2046 570165 : SUBROUTINE pair_potential_bmhftd_clean(ftd)
2047 : TYPE(ftd_pot_type), POINTER :: ftd
2048 :
2049 570165 : IF (.NOT. ASSOCIATED(ftd)) RETURN
2050 132 : ftd%A = 0.0_dp
2051 132 : ftd%B = 0.0_dp
2052 132 : ftd%C = 0.0_dp
2053 132 : ftd%D = 0.0_dp
2054 396 : ftd%BD = 0.0_dp
2055 : END SUBROUTINE pair_potential_bmhftd_clean
2056 :
2057 : ! **************************************************************************************************
2058 : !> \brief Destroys the BMHFTD potential type
2059 : !> \param ftd ...
2060 : !> \author Mathieu Salanne 05.2010
2061 : ! **************************************************************************************************
2062 525742 : SUBROUTINE pair_potential_bmhftd_release(ftd)
2063 : TYPE(ftd_pot_type), POINTER :: ftd
2064 :
2065 525742 : IF (ASSOCIATED(ftd)) THEN
2066 132 : DEALLOCATE (ftd)
2067 : END IF
2068 525742 : NULLIFY (ftd)
2069 525742 : END SUBROUTINE pair_potential_bmhftd_release
2070 :
2071 : ! **************************************************************************************************
2072 : !> \brief Creates the IPBV potential type
2073 : !> \param ipbv ...
2074 : !> \author Teodoro Laino [teo] 11.2005
2075 : ! **************************************************************************************************
2076 96 : SUBROUTINE pair_potential_ipbv_create(ipbv)
2077 : TYPE(ipbv_pot_type), POINTER :: ipbv
2078 :
2079 96 : CPASSERT(.NOT. ASSOCIATED(ipbv))
2080 1536 : ALLOCATE (ipbv)
2081 96 : CALL pair_potential_ipbv_clean(ipbv)
2082 96 : END SUBROUTINE pair_potential_ipbv_create
2083 :
2084 : ! **************************************************************************************************
2085 : !> \brief Copy two IPBV potential type
2086 : !> \param ipbv_source ...
2087 : !> \param ipbv_dest ...
2088 : !> \author Teodoro Laino [teo] 11.2005
2089 : ! **************************************************************************************************
2090 12538 : SUBROUTINE pair_potential_ipbv_copy(ipbv_source, ipbv_dest)
2091 : TYPE(ipbv_pot_type), POINTER :: ipbv_source, ipbv_dest
2092 :
2093 12538 : IF (.NOT. ASSOCIATED(ipbv_source)) RETURN
2094 48 : IF (ASSOCIATED(ipbv_dest)) CALL pair_potential_ipbv_release(ipbv_dest)
2095 48 : CALL pair_potential_ipbv_create(ipbv_dest)
2096 1392 : ipbv_dest%a = ipbv_source%a
2097 48 : ipbv_dest%rcore = ipbv_source%rcore
2098 48 : ipbv_dest%b = ipbv_source%b
2099 48 : ipbv_dest%m = ipbv_source%m
2100 : END SUBROUTINE pair_potential_ipbv_copy
2101 :
2102 : ! **************************************************************************************************
2103 : !> \brief Creates the IPBV potential type
2104 : !> \param ipbv ...
2105 : !> \author Teodoro Laino [teo] 11.2005
2106 : ! **************************************************************************************************
2107 570129 : SUBROUTINE pair_potential_ipbv_clean(ipbv)
2108 : TYPE(ipbv_pot_type), POINTER :: ipbv
2109 :
2110 570129 : IF (.NOT. ASSOCIATED(ipbv)) RETURN
2111 1440 : ipbv%a = 0.0_dp
2112 96 : ipbv%rcore = 0.0_dp
2113 96 : ipbv%b = 0.0_dp
2114 96 : ipbv%m = 0.0_dp
2115 : END SUBROUTINE pair_potential_ipbv_clean
2116 :
2117 : ! **************************************************************************************************
2118 : !> \brief Destroys the IPBV potential type
2119 : !> \param ipbv ...
2120 : !> \author Teodoro Laino [teo] 11.2005
2121 : ! **************************************************************************************************
2122 525742 : SUBROUTINE pair_potential_ipbv_release(ipbv)
2123 : TYPE(ipbv_pot_type), POINTER :: ipbv
2124 :
2125 525742 : IF (ASSOCIATED(ipbv)) THEN
2126 96 : DEALLOCATE (ipbv)
2127 : END IF
2128 525742 : NULLIFY (ipbv)
2129 525742 : END SUBROUTINE pair_potential_ipbv_release
2130 :
2131 : ! **************************************************************************************************
2132 : !> \brief Creates the Buckingham 4 ranges potential type
2133 : !> \param buck4r ...
2134 : !> \author MI 10.2006
2135 : ! **************************************************************************************************
2136 526 : SUBROUTINE pair_potential_buck4r_create(buck4r)
2137 : TYPE(buck4ran_pot_type), POINTER :: buck4r
2138 :
2139 526 : CPASSERT(.NOT. ASSOCIATED(buck4r))
2140 13150 : ALLOCATE (buck4r)
2141 526 : CALL pair_potential_buck4r_clean(buck4r)
2142 526 : END SUBROUTINE pair_potential_buck4r_create
2143 :
2144 : ! **************************************************************************************************
2145 : !> \brief Copy two Buckingham 4 ranges potential type
2146 : !> \param buck4r_source ...
2147 : !> \param buck4r_dest ...
2148 : !> \author MI 10.2006
2149 : ! **************************************************************************************************
2150 12538 : SUBROUTINE pair_potential_buck4r_copy(buck4r_source, buck4r_dest)
2151 : TYPE(buck4ran_pot_type), POINTER :: buck4r_source, buck4r_dest
2152 :
2153 12538 : IF (.NOT. ASSOCIATED(buck4r_source)) RETURN
2154 264 : IF (ASSOCIATED(buck4r_dest)) CALL pair_potential_buck4r_release(buck4r_dest)
2155 264 : CALL pair_potential_buck4r_create(buck4r_dest)
2156 264 : buck4r_dest%a = buck4r_source%a
2157 264 : buck4r_dest%b = buck4r_source%b
2158 264 : buck4r_dest%c = buck4r_source%c
2159 264 : buck4r_dest%r1 = buck4r_source%r1
2160 264 : buck4r_dest%r2 = buck4r_source%r2
2161 264 : buck4r_dest%r3 = buck4r_source%r3
2162 6072 : buck4r_dest%poly1 = buck4r_source%poly1
2163 6072 : buck4r_dest%poly2 = buck4r_source%poly2
2164 264 : buck4r_dest%npoly1 = buck4r_source%npoly1
2165 264 : buck4r_dest%npoly2 = buck4r_source%npoly2
2166 : END SUBROUTINE pair_potential_buck4r_copy
2167 :
2168 : ! **************************************************************************************************
2169 : !> \brief Creates the Buckingham 4 ranges potential type
2170 : !> \param buck4r ...
2171 : !> \author MI 10.2006
2172 : ! **************************************************************************************************
2173 570559 : SUBROUTINE pair_potential_buck4r_clean(buck4r)
2174 : TYPE(buck4ran_pot_type), POINTER :: buck4r
2175 :
2176 570559 : IF (.NOT. ASSOCIATED(buck4r)) RETURN
2177 526 : buck4r%a = 0.0_dp
2178 526 : buck4r%b = 0.0_dp
2179 526 : buck4r%c = 0.0_dp
2180 526 : buck4r%r1 = 0.0_dp
2181 526 : buck4r%r2 = 0.0_dp
2182 526 : buck4r%r3 = 0.0_dp
2183 6312 : buck4r%poly1 = 0.0_dp
2184 526 : buck4r%npoly1 = 0
2185 6312 : buck4r%poly2 = 0.0_dp
2186 526 : buck4r%npoly2 = 0
2187 : END SUBROUTINE pair_potential_buck4r_clean
2188 :
2189 : ! **************************************************************************************************
2190 : !> \brief Destroys the Buckingham 4 ranges potential type
2191 : !> \param buck4r ...
2192 : !> \author MI 10.2006
2193 : ! **************************************************************************************************
2194 525742 : SUBROUTINE pair_potential_buck4r_release(buck4r)
2195 : TYPE(buck4ran_pot_type), POINTER :: buck4r
2196 :
2197 525742 : IF (ASSOCIATED(buck4r)) THEN
2198 526 : DEALLOCATE (buck4r)
2199 : END IF
2200 525742 : NULLIFY (buck4r)
2201 525742 : END SUBROUTINE pair_potential_buck4r_release
2202 :
2203 : ! **************************************************************************************************
2204 : !> \brief Creates the Buckingham plus Morse potential type
2205 : !> \param buckmo ...
2206 : !> \author MI 10.2006
2207 : ! **************************************************************************************************
2208 24 : SUBROUTINE pair_potential_buckmo_create(buckmo)
2209 : TYPE(buckmorse_pot_type), POINTER :: buckmo
2210 :
2211 24 : CPASSERT(.NOT. ASSOCIATED(buckmo))
2212 24 : ALLOCATE (buckmo)
2213 24 : CALL pair_potential_buckmo_clean(buckmo)
2214 24 : END SUBROUTINE pair_potential_buckmo_create
2215 :
2216 : ! **************************************************************************************************
2217 : !> \brief Copy two Buckingham plus Morse potential type
2218 : !> \param buckmo_source ...
2219 : !> \param buckmo_dest ...
2220 : !> \author MI 10.2006
2221 : ! **************************************************************************************************
2222 12538 : SUBROUTINE pair_potential_buckmo_copy(buckmo_source, buckmo_dest)
2223 : TYPE(buckmorse_pot_type), POINTER :: buckmo_source, buckmo_dest
2224 :
2225 12538 : IF (.NOT. ASSOCIATED(buckmo_source)) RETURN
2226 10 : IF (ASSOCIATED(buckmo_dest)) CALL pair_potential_buckmo_release(buckmo_dest)
2227 10 : CALL pair_potential_buckmo_create(buckmo_dest)
2228 10 : buckmo_dest%f0 = buckmo_source%f0
2229 10 : buckmo_dest%a1 = buckmo_source%a1
2230 10 : buckmo_dest%a2 = buckmo_source%a2
2231 10 : buckmo_dest%b1 = buckmo_source%b1
2232 10 : buckmo_dest%b2 = buckmo_source%b2
2233 10 : buckmo_dest%c = buckmo_source%c
2234 10 : buckmo_dest%d = buckmo_source%d
2235 10 : buckmo_dest%r0 = buckmo_source%r0
2236 10 : buckmo_dest%beta = buckmo_source%beta
2237 : END SUBROUTINE pair_potential_buckmo_copy
2238 :
2239 : ! **************************************************************************************************
2240 : !> \brief Creates the Buckingham plus Morse potential type
2241 : !> \param buckmo ...
2242 : !> \author MI 10.2006
2243 : ! **************************************************************************************************
2244 570057 : SUBROUTINE pair_potential_buckmo_clean(buckmo)
2245 : TYPE(buckmorse_pot_type), POINTER :: buckmo
2246 :
2247 570057 : IF (.NOT. ASSOCIATED(buckmo)) RETURN
2248 24 : buckmo%f0 = 0.0_dp
2249 24 : buckmo%a1 = 0.0_dp
2250 24 : buckmo%a2 = 0.0_dp
2251 24 : buckmo%b1 = 0.0_dp
2252 24 : buckmo%b2 = 0.0_dp
2253 24 : buckmo%c = 0.0_dp
2254 24 : buckmo%d = 0.0_dp
2255 24 : buckmo%r0 = 0.0_dp
2256 24 : buckmo%beta = 0.0_dp
2257 : END SUBROUTINE pair_potential_buckmo_clean
2258 :
2259 : ! **************************************************************************************************
2260 : !> \brief Destroys the Buckingham plus Morse potential type
2261 : !> \param buckmo ...
2262 : !> \author MI 10.2006
2263 : ! **************************************************************************************************
2264 525742 : SUBROUTINE pair_potential_buckmo_release(buckmo)
2265 : TYPE(buckmorse_pot_type), POINTER :: buckmo
2266 :
2267 525742 : IF (ASSOCIATED(buckmo)) THEN
2268 24 : DEALLOCATE (buckmo)
2269 : END IF
2270 525742 : NULLIFY (buckmo)
2271 525742 : END SUBROUTINE pair_potential_buckmo_release
2272 :
2273 : ! **************************************************************************************************
2274 : !> \brief Creates the Tersoff potential type
2275 : !> (Tersoff, J. PRB 39(8), 5566, 1989)
2276 : !> \param tersoff ...
2277 : ! **************************************************************************************************
2278 1568 : SUBROUTINE pair_potential_tersoff_create(tersoff)
2279 : TYPE(tersoff_pot_type), POINTER :: tersoff
2280 :
2281 1568 : CPASSERT(.NOT. ASSOCIATED(tersoff))
2282 1568 : ALLOCATE (tersoff)
2283 1568 : CALL pair_potential_tersoff_clean(tersoff)
2284 1568 : END SUBROUTINE pair_potential_tersoff_create
2285 :
2286 : ! **************************************************************************************************
2287 : !> \brief Copy two Tersoff potential type
2288 : !> (Tersoff, J. PRB 39(8), 5566, 1989)
2289 : !> \param tersoff_source ...
2290 : !> \param tersoff_dest ...
2291 : ! **************************************************************************************************
2292 12538 : SUBROUTINE pair_potential_tersoff_copy(tersoff_source, tersoff_dest)
2293 : TYPE(tersoff_pot_type), POINTER :: tersoff_source, tersoff_dest
2294 :
2295 12538 : IF (.NOT. ASSOCIATED(tersoff_source)) RETURN
2296 1524 : IF (ASSOCIATED(tersoff_dest)) CALL pair_potential_tersoff_release(tersoff_dest)
2297 1524 : CALL pair_potential_tersoff_create(tersoff_dest)
2298 1524 : tersoff_dest%A = tersoff_source%A
2299 1524 : tersoff_dest%B = tersoff_source%B
2300 1524 : tersoff_dest%lambda1 = tersoff_source%lambda1
2301 1524 : tersoff_dest%lambda2 = tersoff_source%lambda2
2302 1524 : tersoff_dest%alpha = tersoff_source%alpha
2303 1524 : tersoff_dest%beta = tersoff_source%beta
2304 1524 : tersoff_dest%n = tersoff_source%n
2305 1524 : tersoff_dest%c = tersoff_source%c
2306 1524 : tersoff_dest%d = tersoff_source%d
2307 1524 : tersoff_dest%h = tersoff_source%h
2308 1524 : tersoff_dest%lambda3 = tersoff_source%lambda3
2309 1524 : tersoff_dest%bigR = tersoff_source%bigR
2310 1524 : tersoff_dest%bigD = tersoff_source%bigD
2311 1524 : tersoff_dest%rcutsq = tersoff_source%rcutsq
2312 : END SUBROUTINE pair_potential_tersoff_copy
2313 :
2314 : ! **************************************************************************************************
2315 : !> \brief Creates the Tersoff potential type
2316 : !> (Tersoff, J. PRB 39(8), 5566, 1989)
2317 : !> \param tersoff ...
2318 : ! **************************************************************************************************
2319 571601 : SUBROUTINE pair_potential_tersoff_clean(tersoff)
2320 : TYPE(tersoff_pot_type), POINTER :: tersoff
2321 :
2322 571601 : IF (.NOT. ASSOCIATED(tersoff)) RETURN
2323 2974 : tersoff%A = 0.0_dp
2324 2974 : tersoff%B = 0.0_dp
2325 2974 : tersoff%lambda1 = 0.0_dp
2326 2974 : tersoff%lambda2 = 0.0_dp
2327 2974 : tersoff%alpha = 0.0_dp
2328 2974 : tersoff%beta = 0.0_dp
2329 2974 : tersoff%n = 0.0_dp
2330 2974 : tersoff%c = 0.0_dp
2331 2974 : tersoff%d = 0.0_dp
2332 2974 : tersoff%h = 0.0_dp
2333 2974 : tersoff%lambda3 = 0.0_dp
2334 2974 : tersoff%bigR = 0.0_dp
2335 2974 : tersoff%bigD = 0.0_dp
2336 2974 : tersoff%rcutsq = 0.0_dp
2337 : END SUBROUTINE pair_potential_tersoff_clean
2338 :
2339 : ! **************************************************************************************************
2340 : !> \brief Destroys the Tersoff
2341 : !> (Tersoff, J. PRB 39(8), 5566, 1989)
2342 : !> \param tersoff ...
2343 : ! **************************************************************************************************
2344 525742 : SUBROUTINE pair_potential_tersoff_release(tersoff)
2345 : TYPE(tersoff_pot_type), POINTER :: tersoff
2346 :
2347 525742 : IF (ASSOCIATED(tersoff)) THEN
2348 1568 : DEALLOCATE (tersoff)
2349 : END IF
2350 525742 : NULLIFY (tersoff)
2351 525742 : END SUBROUTINE pair_potential_tersoff_release
2352 :
2353 : ! **************************************************************************************************
2354 : !> \brief Creates the Siepmann-Sprik potential type
2355 : !> (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995)
2356 : !> \param siepmann ...
2357 : ! **************************************************************************************************
2358 10 : SUBROUTINE pair_potential_siepmann_create(siepmann)
2359 : TYPE(siepmann_pot_type), POINTER :: siepmann
2360 :
2361 10 : CPASSERT(.NOT. ASSOCIATED(siepmann))
2362 10 : ALLOCATE (siepmann)
2363 10 : CALL pair_potential_siepmann_clean(siepmann)
2364 10 : END SUBROUTINE pair_potential_siepmann_create
2365 : ! **************************************************************************************************
2366 : !> \brief Copy two Siepmann potential type
2367 : !> (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995)
2368 : !> \param siepmann_source ...
2369 : !> \param siepmann_dest ...
2370 : ! **************************************************************************************************
2371 12538 : SUBROUTINE pair_potential_siepmann_copy(siepmann_source, siepmann_dest)
2372 : TYPE(siepmann_pot_type), POINTER :: siepmann_source, siepmann_dest
2373 :
2374 12538 : IF (.NOT. ASSOCIATED(siepmann_source)) RETURN
2375 5 : IF (ASSOCIATED(siepmann_dest)) CALL pair_potential_siepmann_release(siepmann_dest)
2376 5 : CALL pair_potential_siepmann_create(siepmann_dest)
2377 5 : siepmann_dest%B = siepmann_source%B
2378 5 : siepmann_dest%D = siepmann_source%D
2379 5 : siepmann_dest%E = siepmann_source%E
2380 5 : siepmann_dest%F = siepmann_source%F
2381 5 : siepmann_dest%beta = siepmann_source%beta
2382 5 : siepmann_dest%rcutsq = siepmann_source%rcutsq
2383 5 : siepmann_dest%allow_oh_formation = siepmann_source%allow_oh_formation
2384 5 : siepmann_dest%allow_h3o_formation = siepmann_source%allow_h3o_formation
2385 5 : siepmann_dest%allow_o_formation = siepmann_source%allow_o_formation
2386 :
2387 : END SUBROUTINE pair_potential_siepmann_copy
2388 :
2389 : ! **************************************************************************************************
2390 : !> \brief Creates the Siepmann-Sprik potential type
2391 : !> (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995)
2392 : !> \param siepmann ...
2393 : ! **************************************************************************************************
2394 570043 : SUBROUTINE pair_potential_siepmann_clean(siepmann)
2395 : TYPE(siepmann_pot_type), POINTER :: siepmann
2396 :
2397 570043 : IF (.NOT. ASSOCIATED(siepmann)) RETURN
2398 10 : siepmann%B = 0.0_dp
2399 10 : siepmann%D = 0.0_dp
2400 10 : siepmann%E = 0.0_dp
2401 10 : siepmann%F = 0.0_dp
2402 10 : siepmann%beta = 0.0_dp
2403 10 : siepmann%rcutsq = 0.0_dp
2404 10 : siepmann%allow_oh_formation = .FALSE.
2405 10 : siepmann%allow_h3o_formation = .FALSE.
2406 10 : siepmann%allow_o_formation = .FALSE.
2407 :
2408 : END SUBROUTINE pair_potential_siepmann_clean
2409 :
2410 : ! **************************************************************************************************
2411 : !> \brief Destroys the Siepmann-Sprik potential
2412 : !> (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995)
2413 : !> \param siepmann ...
2414 : ! **************************************************************************************************
2415 525742 : SUBROUTINE pair_potential_siepmann_release(siepmann)
2416 : TYPE(siepmann_pot_type), POINTER :: siepmann
2417 :
2418 525742 : IF (ASSOCIATED(siepmann)) THEN
2419 10 : DEALLOCATE (siepmann)
2420 : END IF
2421 525742 : NULLIFY (siepmann)
2422 525742 : END SUBROUTINE pair_potential_siepmann_release
2423 :
2424 : ! **************************************************************************************************
2425 : !> \brief Creates the GAL19 potential type
2426 : !> (??)
2427 : !> \param gal ...
2428 : ! **************************************************************************************************
2429 2 : SUBROUTINE pair_potential_gal_create(gal)
2430 : TYPE(gal_pot_type), POINTER :: gal
2431 :
2432 2 : CPASSERT(.NOT. ASSOCIATED(gal))
2433 2 : ALLOCATE (gal)
2434 2 : CALL pair_potential_gal_clean(gal)
2435 2 : END SUBROUTINE pair_potential_gal_create
2436 :
2437 : ! **************************************************************************************************
2438 : !> \brief Copy two GAL potential type
2439 : !> (??)
2440 : !> \param gal_source ...
2441 : !> \param gal_dest ...
2442 : ! **************************************************************************************************
2443 12538 : SUBROUTINE pair_potential_gal_copy(gal_source, gal_dest)
2444 : TYPE(gal_pot_type), POINTER :: gal_source, gal_dest
2445 :
2446 12538 : IF (.NOT. ASSOCIATED(gal_source)) RETURN
2447 1 : IF (ASSOCIATED(gal_dest)) CALL pair_potential_gal_release(gal_dest)
2448 1 : CALL pair_potential_gal_create(gal_dest)
2449 1 : gal_dest%met1 = gal_source%met1
2450 1 : gal_dest%met2 = gal_source%met2
2451 1 : gal_dest%epsilon = gal_source%epsilon
2452 1 : gal_dest%bxy = gal_source%bxy
2453 1 : gal_dest%bz = gal_source%bz
2454 1 : gal_dest%r1 = gal_source%r1
2455 1 : gal_dest%r2 = gal_source%r2
2456 1 : gal_dest%a1 = gal_source%a1
2457 1 : gal_dest%a2 = gal_source%a2
2458 1 : gal_dest%a3 = gal_source%a3
2459 1 : gal_dest%a4 = gal_source%a4
2460 1 : gal_dest%a = gal_source%a
2461 1 : gal_dest%b = gal_source%b
2462 1 : gal_dest%c = gal_source%c
2463 3 : ALLOCATE (gal_dest%gcn(SIZE(gal_source%gcn)))
2464 1741 : gal_dest%gcn = gal_source%gcn
2465 1 : gal_dest%express = gal_source%express
2466 1 : gal_dest%rcutsq = gal_source%rcutsq
2467 :
2468 : END SUBROUTINE pair_potential_gal_copy
2469 :
2470 : ! **************************************************************************************************
2471 : !> \brief Creates the GAL19 potential type
2472 : !> (??)
2473 : !> \param gal ...
2474 : ! **************************************************************************************************
2475 570035 : SUBROUTINE pair_potential_gal_clean(gal)
2476 : TYPE(gal_pot_type), POINTER :: gal
2477 :
2478 570035 : IF (.NOT. ASSOCIATED(gal)) RETURN
2479 2 : gal%epsilon = 0.0_dp
2480 2 : gal%bxy = 0.0_dp
2481 2 : gal%bz = 0.0_dp
2482 2 : gal%r1 = 0.0_dp
2483 2 : gal%r2 = 0.0_dp
2484 2 : gal%a1 = 0.0_dp
2485 2 : gal%a2 = 0.0_dp
2486 2 : gal%a3 = 0.0_dp
2487 2 : gal%a4 = 0.0_dp
2488 2 : gal%a = 0.0_dp
2489 2 : gal%b = 0.0_dp
2490 2 : gal%c = 0.0_dp
2491 2 : gal%rcutsq = 0.0_dp
2492 2 : gal%express = .FALSE.
2493 :
2494 : END SUBROUTINE pair_potential_gal_clean
2495 :
2496 : ! **************************************************************************************************
2497 : !> \brief Destroys the GAL19 potential
2498 : !> (??)
2499 : !> \param gal ...
2500 : ! **************************************************************************************************
2501 525742 : SUBROUTINE pair_potential_gal_release(gal)
2502 : TYPE(gal_pot_type), POINTER :: gal
2503 :
2504 525742 : IF (ASSOCIATED(gal)) THEN
2505 2 : DEALLOCATE (gal%gcn)
2506 2 : DEALLOCATE (gal)
2507 : END IF
2508 525742 : NULLIFY (gal)
2509 525742 : END SUBROUTINE pair_potential_gal_release
2510 :
2511 : ! **************************************************************************************************
2512 : !> \brief Creates the GAL21 potential type
2513 : !> (??)
2514 : !> \param gal21 ...
2515 : ! **************************************************************************************************
2516 2 : SUBROUTINE pair_potential_gal21_create(gal21)
2517 : TYPE(gal21_pot_type), POINTER :: gal21
2518 :
2519 2 : CPASSERT(.NOT. ASSOCIATED(gal21))
2520 2 : ALLOCATE (gal21)
2521 2 : CALL pair_potential_gal21_clean(gal21)
2522 2 : END SUBROUTINE pair_potential_gal21_create
2523 :
2524 : ! **************************************************************************************************
2525 : !> \brief Copy two GAL21 potential type
2526 : !> (??)
2527 : !> \param gal21_source ...
2528 : !> \param gal21_dest ...
2529 : ! **************************************************************************************************
2530 12538 : SUBROUTINE pair_potential_gal21_copy(gal21_source, gal21_dest)
2531 : TYPE(gal21_pot_type), POINTER :: gal21_source, gal21_dest
2532 :
2533 12538 : IF (.NOT. ASSOCIATED(gal21_source)) RETURN
2534 1 : IF (ASSOCIATED(gal21_dest)) CALL pair_potential_gal21_release(gal21_dest)
2535 1 : CALL pair_potential_gal21_create(gal21_dest)
2536 1 : gal21_dest%met1 = gal21_source%met1
2537 1 : gal21_dest%met2 = gal21_source%met2
2538 1 : gal21_dest%epsilon1 = gal21_source%epsilon1
2539 1 : gal21_dest%epsilon2 = gal21_source%epsilon2
2540 1 : gal21_dest%epsilon3 = gal21_source%epsilon3
2541 1 : gal21_dest%bxy1 = gal21_source%bxy1
2542 1 : gal21_dest%bxy2 = gal21_source%bxy2
2543 1 : gal21_dest%bz1 = gal21_source%bz1
2544 1 : gal21_dest%bz2 = gal21_source%bz2
2545 1 : gal21_dest%r1 = gal21_source%r1
2546 1 : gal21_dest%r2 = gal21_source%r2
2547 1 : gal21_dest%a11 = gal21_source%a11
2548 1 : gal21_dest%a12 = gal21_source%a12
2549 1 : gal21_dest%a13 = gal21_source%a13
2550 1 : gal21_dest%a21 = gal21_source%a21
2551 1 : gal21_dest%a22 = gal21_source%a22
2552 1 : gal21_dest%a23 = gal21_source%a23
2553 1 : gal21_dest%a31 = gal21_source%a31
2554 1 : gal21_dest%a32 = gal21_source%a32
2555 1 : gal21_dest%a33 = gal21_source%a33
2556 1 : gal21_dest%a41 = gal21_source%a41
2557 1 : gal21_dest%a42 = gal21_source%a42
2558 1 : gal21_dest%a43 = gal21_source%a43
2559 1 : gal21_dest%AO1 = gal21_source%AO1
2560 1 : gal21_dest%AO2 = gal21_source%AO2
2561 1 : gal21_dest%BO1 = gal21_source%BO1
2562 1 : gal21_dest%BO2 = gal21_source%BO2
2563 1 : gal21_dest%c = gal21_source%c
2564 1 : gal21_dest%AH1 = gal21_source%AH1
2565 1 : gal21_dest%AH2 = gal21_source%AH2
2566 1 : gal21_dest%BH1 = gal21_source%BH1
2567 1 : gal21_dest%BH2 = gal21_source%BH2
2568 3 : ALLOCATE (gal21_dest%gcn(SIZE(gal21_source%gcn)))
2569 1741 : gal21_dest%gcn = gal21_source%gcn
2570 1 : gal21_dest%express = gal21_source%express
2571 1 : gal21_dest%rcutsq = gal21_source%rcutsq
2572 :
2573 : END SUBROUTINE pair_potential_gal21_copy
2574 :
2575 : ! **************************************************************************************************
2576 : !> \brief Creates the GAL21 potential type
2577 : !> (??)
2578 : !> \param gal21 ...
2579 : ! **************************************************************************************************
2580 570035 : SUBROUTINE pair_potential_gal21_clean(gal21)
2581 : TYPE(gal21_pot_type), POINTER :: gal21
2582 :
2583 570035 : IF (.NOT. ASSOCIATED(gal21)) RETURN
2584 2 : gal21%epsilon1 = 0.0_dp
2585 2 : gal21%epsilon2 = 0.0_dp
2586 2 : gal21%epsilon3 = 0.0_dp
2587 2 : gal21%bxy1 = 0.0_dp
2588 2 : gal21%bxy2 = 0.0_dp
2589 2 : gal21%bz1 = 0.0_dp
2590 2 : gal21%bz2 = 0.0_dp
2591 2 : gal21%r1 = 0.0_dp
2592 2 : gal21%r2 = 0.0_dp
2593 2 : gal21%a11 = 0.0_dp
2594 2 : gal21%a12 = 0.0_dp
2595 2 : gal21%a13 = 0.0_dp
2596 2 : gal21%a21 = 0.0_dp
2597 2 : gal21%a22 = 0.0_dp
2598 2 : gal21%a23 = 0.0_dp
2599 2 : gal21%a31 = 0.0_dp
2600 2 : gal21%a32 = 0.0_dp
2601 2 : gal21%a33 = 0.0_dp
2602 2 : gal21%a41 = 0.0_dp
2603 2 : gal21%a42 = 0.0_dp
2604 2 : gal21%a43 = 0.0_dp
2605 2 : gal21%AO1 = 0.0_dp
2606 2 : gal21%AO2 = 0.0_dp
2607 2 : gal21%BO1 = 0.0_dp
2608 2 : gal21%BO2 = 0.0_dp
2609 2 : gal21%c = 0.0_dp
2610 2 : gal21%AH1 = 0.0_dp
2611 2 : gal21%AH2 = 0.0_dp
2612 2 : gal21%BH1 = 0.0_dp
2613 2 : gal21%BH2 = 0.0_dp
2614 2 : gal21%rcutsq = 0.0_dp
2615 2 : gal21%express = .FALSE.
2616 :
2617 : END SUBROUTINE pair_potential_gal21_clean
2618 :
2619 : ! **************************************************************************************************
2620 : !> \brief Destroys the GAL21 potential
2621 : !> (??)
2622 : !> \param gal21 ...
2623 : ! **************************************************************************************************
2624 525742 : SUBROUTINE pair_potential_gal21_release(gal21)
2625 : TYPE(gal21_pot_type), POINTER :: gal21
2626 :
2627 525742 : IF (ASSOCIATED(gal21)) THEN
2628 2 : DEALLOCATE (gal21%gcn)
2629 2 : DEALLOCATE (gal21)
2630 : END IF
2631 525742 : NULLIFY (gal21)
2632 525742 : END SUBROUTINE pair_potential_gal21_release
2633 :
2634 : ! **************************************************************************************************
2635 : !> \brief Creates the TABPOT potential type
2636 : !> \param tab ...
2637 : !> \author Alex Mironenko, Da Teng 2019-2022
2638 : ! **************************************************************************************************
2639 48 : SUBROUTINE pair_potential_tab_create(tab)
2640 : TYPE(tab_pot_type), POINTER :: tab
2641 :
2642 48 : CPASSERT(.NOT. ASSOCIATED(tab))
2643 48 : ALLOCATE (tab)
2644 : NULLIFY (tab%r, tab%e, tab%f)
2645 48 : CALL pair_potential_tab_clean(tab)
2646 48 : END SUBROUTINE pair_potential_tab_create
2647 :
2648 : ! **************************************************************************************************
2649 : !> \brief Copy two TABPOT potential type
2650 : !> \param tab_source ...
2651 : !> \param tab_dest ...
2652 : ! **************************************************************************************************
2653 12538 : SUBROUTINE pair_potential_tab_copy(tab_source, tab_dest)
2654 : TYPE(tab_pot_type), POINTER :: tab_source, tab_dest
2655 :
2656 12538 : IF (.NOT. ASSOCIATED(tab_source)) RETURN
2657 24 : IF (ASSOCIATED(tab_dest)) CALL pair_potential_tab_release(tab_dest)
2658 24 : CALL pair_potential_tab_create(tab_dest)
2659 24 : tab_dest%tabpot_file_name = tab_source%tabpot_file_name
2660 24 : tab_dest%dr = tab_source%dr
2661 24 : tab_dest%rcut = tab_source%rcut
2662 24 : tab_dest%npoints = tab_source%npoints
2663 24 : tab_dest%index = tab_source%index
2664 : ! Allocate arrays with the proper size
2665 24 : CALL reallocate(tab_dest%r, 1, tab_dest%npoints)
2666 24 : CALL reallocate(tab_dest%e, 1, tab_dest%npoints)
2667 24 : CALL reallocate(tab_dest%f, 1, tab_dest%npoints)
2668 43800 : tab_dest%r = tab_source%r
2669 43800 : tab_dest%e = tab_source%e
2670 43800 : tab_dest%f = tab_source%f
2671 : END SUBROUTINE pair_potential_tab_copy
2672 :
2673 : ! **************************************************************************************************
2674 : !> \brief Creates the TABPOT potential type
2675 : !> \param tab ...
2676 : ! **************************************************************************************************
2677 570081 : SUBROUTINE pair_potential_tab_clean(tab)
2678 : TYPE(tab_pot_type), POINTER :: tab
2679 :
2680 570081 : IF (.NOT. ASSOCIATED(tab)) RETURN
2681 48 : tab%tabpot_file_name = 'NULL'
2682 48 : tab%dr = 0.0_dp
2683 48 : tab%rcut = 0.0_dp
2684 48 : tab%npoints = 0
2685 48 : tab%index = 0
2686 48 : CALL reallocate(tab%r, 1, tab%npoints)
2687 48 : CALL reallocate(tab%e, 1, tab%npoints)
2688 48 : CALL reallocate(tab%f, 1, tab%npoints)
2689 :
2690 : END SUBROUTINE pair_potential_tab_clean
2691 :
2692 : ! **************************************************************************************************
2693 : !> \brief Destroys the TABPOT potential type
2694 : !> \param tab ...
2695 : ! **************************************************************************************************
2696 525742 : SUBROUTINE pair_potential_tab_release(tab)
2697 : TYPE(tab_pot_type), POINTER :: tab
2698 :
2699 525742 : IF (ASSOCIATED(tab)) THEN
2700 48 : IF (ASSOCIATED(tab%r)) THEN
2701 48 : DEALLOCATE (tab%r)
2702 : END IF
2703 48 : IF (ASSOCIATED(tab%e)) THEN
2704 48 : DEALLOCATE (tab%e)
2705 : END IF
2706 48 : IF (ASSOCIATED(tab%f)) THEN
2707 48 : DEALLOCATE (tab%f)
2708 : END IF
2709 48 : DEALLOCATE (tab)
2710 : END IF
2711 525742 : END SUBROUTINE pair_potential_tab_release
2712 :
2713 0 : END MODULE pair_potential_types
2714 :
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