(git:34ef472)
pair_potential_types.F
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1 !--------------------------------------------------------------------------------------------------!
2 ! CP2K: A general program to perform molecular dynamics simulations !
3 ! Copyright 2000-2024 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 kinds, ONLY: default_path_length,&
17  default_string_length,&
18  dp
19  USE memory_utilities, ONLY: reallocate
20  USE splines_types, ONLY: spline_data_p_copy,&
21  spline_data_p_release,&
22  spline_data_p_type,&
23  spline_factor_copy,&
24  spline_factor_release,&
25  spline_factor_type
26 #include "./base/base_uses.f90"
27 
28  IMPLICIT NONE
29 
30  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'pair_potential_types'
31 
32  PRIVATE
33  ! when adding a new nonbonded potential please update also the list_pot
34  ! used for the linear scaling screening of potential calculation
35  INTEGER, PUBLIC, PARAMETER :: multi_type = -1, &
36  nn_type = 0, &
37  lj_type = 1, &
38  lj_charmm_type = 2, &
39  ft_type = 3, &
40  wl_type = 4, &
41  gw_type = 5, &
42  ip_type = 6, &
43  ea_type = 7, &
44  b4_type = 8, &
45  bm_type = 9, &
46  gp_type = 10, &
47  tersoff_type = 11, &
48  ftd_type = 12, &
49  siepmann_type = 13, &
50  gal_type = 14, &
51  quip_type = 15, &
52  nequip_type = 16, &
53  allegro_type = 17, &
54  gal21_type = 18, &
55  tab_type = 19, &
56  deepmd_type = 20
57 
58  INTEGER, PUBLIC, PARAMETER, DIMENSION(21) :: list_pot = (/nn_type, &
59  lj_type, &
60  lj_charmm_type, &
61  ft_type, &
62  wl_type, &
63  gw_type, &
64  ip_type, &
65  ea_type, &
66  b4_type, &
67  bm_type, &
68  gp_type, &
69  tersoff_type, &
70  ftd_type, &
71  siepmann_type, &
72  gal_type, &
73  quip_type, &
74  nequip_type, &
75  allegro_type, &
76  gal21_type, &
77  tab_type, &
78  deepmd_type/)
79 
80  ! Shell model
81  INTEGER, PUBLIC, PARAMETER :: nosh_nosh = 0, &
82  nosh_sh = 1, &
83  sh_sh = 2
84 
85  INTEGER, PUBLIC, PARAMETER, DIMENSION(3) :: list_sh_type = (/nosh_nosh, nosh_sh, sh_sh/)
86 
87  ! Single Spline generation info
88  REAL(kind=dp), PARAMETER, PUBLIC :: not_initialized = -huge(0.0_dp)
89  INTEGER, PARAMETER, DIMENSION(2), PUBLIC :: do_potential_single_allocation = (/lj_type, lj_charmm_type/)
90  INTEGER, PARAMETER, DIMENSION(2), PUBLIC :: no_potential_single_allocation = (/-huge(0), -huge(0)/)
91  INTEGER, DIMENSION(2), PUBLIC :: potential_single_allocation
92 
93  PUBLIC :: pair_potential_reallocate
94 
95  PUBLIC :: pair_potential_single_copy, &
96  pair_potential_single_add, &
97  pair_potential_single_clean, &
98  pair_potential_single_type
99 
100  PUBLIC :: pair_potential_pp_create, &
101  pair_potential_pp_release, &
102  pair_potential_pp_type
103 
104  PUBLIC :: pair_potential_p_type, &
105  pair_potential_p_release
106 
107  PUBLIC :: ft_pot_type, &
108  ipbv_pot_type, &
109  eam_pot_type, &
110  quip_pot_type, &
111  nequip_pot_type, &
112  allegro_pot_type, &
113  deepmd_pot_type, &
114  tersoff_pot_type, &
115  siepmann_pot_type, &
116  gal_pot_type, &
117  gal21_pot_type, &
118  tab_pot_type
119 
120  PUBLIC :: pair_potential_lj_create
121  PUBLIC :: compare_pot
122 
123 ! **************************************************************************************************
124  TYPE ipbv_pot_type
125  REAL(kind=dp), DIMENSION(2:15) :: a = 0.0_dp
126  REAL(kind=dp) :: rcore = 0.0_dp
127  REAL(kind=dp) :: m = 0.0_dp
128  REAL(kind=dp) :: b = 0.0_dp
129  END TYPE ipbv_pot_type
130 
131 ! **************************************************************************************************
132  TYPE lj_pot_type
133  REAL(kind=dp) :: epsilon = 0.0_dp
134  REAL(kind=dp) :: sigma6 = 0.0_dp
135  REAL(kind=dp) :: sigma12 = 0.0_dp
136  END TYPE lj_pot_type
137 
138 ! **************************************************************************************************
139  TYPE ft_pot_type
140  REAL(kind=dp) :: a = 0.0_dp
141  REAL(kind=dp) :: b = 0.0_dp
142  REAL(kind=dp) :: c = 0.0_dp
143  REAL(kind=dp) :: d = 0.0_dp
144  END TYPE ft_pot_type
145 
146 ! **************************************************************************************************
147  TYPE ftd_pot_type
148  REAL(kind=dp) :: a = 0.0_dp
149  REAL(kind=dp) :: b = 0.0_dp
150  REAL(kind=dp) :: c = 0.0_dp
151  REAL(kind=dp) :: d = 0.0_dp
152  REAL(kind=dp), DIMENSION(2) :: bd = 0.0_dp
153  END TYPE ftd_pot_type
154 
155 ! **************************************************************************************************
156  TYPE williams_pot_type
157  REAL(kind=dp) :: a = 0.0_dp
158  REAL(kind=dp) :: b = 0.0_dp
159  REAL(kind=dp) :: c = 0.0_dp
160  END TYPE williams_pot_type
161 
162 ! **************************************************************************************************
163  TYPE goodwin_pot_type
164  REAL(kind=dp) :: vr0 = 0.0_dp
165  REAL(kind=dp) :: m = 0.0_dp, mc = 0.0_dp
166  REAL(kind=dp) :: d = 0.0_dp, dc = 0.0_dp
167  END TYPE goodwin_pot_type
168 
169 ! **************************************************************************************************
170  TYPE eam_pot_type
171  CHARACTER(LEN=default_path_length) :: eam_file_name = ""
172  INTEGER :: npoints = 0
173  REAL(kind=dp) :: drar = 0.0_dp, drhoar = 0.0_dp, acutal = 0.0_dp
174  REAL(kind=dp), POINTER, DIMENSION(:) :: rho => null(), phi => null(), frho => null(), rhoval => null(), rval => null()
175  REAL(kind=dp), POINTER, DIMENSION(:) :: rhop => null(), phip => null(), frhop => null()
176  END TYPE eam_pot_type
177 
178 ! **************************************************************************************************
179  TYPE deepmd_pot_type
180  CHARACTER(LEN=default_path_length) :: deepmd_file_name = 'NULL'
181  INTEGER :: atom_deepmd_type = 0
182  END TYPE deepmd_pot_type
183 
184 ! **************************************************************************************************
185  TYPE quip_pot_type
186  CHARACTER(LEN=default_path_length) :: quip_file_name = ""
187  CHARACTER(LEN=1024) :: init_args = ""
188  CHARACTER(LEN=1024) :: calc_args = ""
189  END TYPE quip_pot_type
190 
191 ! **************************************************************************************************
192  TYPE nequip_pot_type
193  CHARACTER(LEN=default_path_length) :: nequip_file_name = 'NULL', nequip_version = 'NULL', &
194  unit_coords = 'NULL', unit_forces = 'NULL', &
195  unit_energy = 'NULL', unit_cell = 'NULL'
196  REAL(kind=dp) :: rcutsq = 0.0_dp, unit_coords_val = 1.0_dp, &
197  unit_forces_val = 1.0_dp, unit_energy_val = 1.0_dp, &
198  unit_cell_val = 1.0_dp
199  LOGICAL :: do_nequip_sp = .false.
200  END TYPE nequip_pot_type
201 
202 ! **************************************************************************************************
203  TYPE allegro_pot_type
204  CHARACTER(LEN=default_path_length) :: allegro_file_name = 'NULL', unit_cell = 'NULL', &
205  nequip_version = 'NULL', unit_coords = 'NULL', &
206  unit_forces = 'NULL', unit_energy = 'NULL'
207  REAL(kind=dp) :: rcutsq = 0.0_dp, unit_coords_val = 1.0_dp, &
208  unit_forces_val = 1.0_dp, unit_cell_val = 1.0_dp, &
209  unit_energy_val = 1.0_dp
210  LOGICAL :: do_allegro_sp = .false.
211  END TYPE allegro_pot_type
212 
213 ! **************************************************************************************************
214  TYPE buck4ran_pot_type
215  REAL(kind=dp) :: a = 0.0_dp
216  REAL(kind=dp) :: b = 0.0_dp
217  REAL(kind=dp) :: c = 0.0_dp
218  REAL(kind=dp) :: r1 = 0.0_dp
219  REAL(kind=dp) :: r2 = 0.0_dp
220  REAL(kind=dp) :: r3 = 0.0_dp
221  INTEGER :: npoly1 = 0, npoly2 = 0
222  REAL(kind=dp), DIMENSION(0:10) :: poly1 = 0.0_dp
223  REAL(kind=dp), DIMENSION(0:10) :: poly2 = 0.0_dp
224  END TYPE buck4ran_pot_type
225 
226 ! **************************************************************************************************
227  TYPE buckmorse_pot_type
228  REAL(kind=dp) :: f0 = 0.0_dp
229  REAL(kind=dp) :: a1 = 0.0_dp
230  REAL(kind=dp) :: a2 = 0.0_dp
231  REAL(kind=dp) :: b1 = 0.0_dp
232  REAL(kind=dp) :: b2 = 0.0_dp
233  REAL(kind=dp) :: c = 0.0_dp
234  REAL(kind=dp) :: d = 0.0_dp
235  REAL(kind=dp) :: r0 = 0.0_dp
236  REAL(kind=dp) :: beta = 0.0_dp
237  END TYPE buckmorse_pot_type
238 
239 ! **************************************************************************************************
240  TYPE gp_pot_type
241  INTEGER :: myid = 0
242  CHARACTER(LEN=default_path_length) :: potential = ""
243  CHARACTER(LEN=default_string_length), &
244  POINTER, DIMENSION(:) :: parameters => null(), units => null()
245  CHARACTER(LEN=default_string_length) :: variables = ""
246  REAL(kind=dp), DIMENSION(:), POINTER :: values => null()
247  END TYPE gp_pot_type
248 
249 ! **************************************************************************************************
250  TYPE tersoff_pot_type
251  ! Get this stuff from the PRB V38, N14 9902 (1988) by Tersoff
252  REAL(kind=dp) :: a = 0.0_dp
253  REAL(kind=dp) :: b = 0.0_dp
254  REAL(kind=dp) :: lambda1 = 0.0_dp
255  REAL(kind=dp) :: lambda2 = 0.0_dp
256  REAL(kind=dp) :: alpha = 0.0_dp
257  REAL(kind=dp) :: beta = 0.0_dp
258  REAL(kind=dp) :: n = 0.0_dp
259  REAL(kind=dp) :: c = 0.0_dp
260  REAL(kind=dp) :: d = 0.0_dp
261  REAL(kind=dp) :: h = 0.0_dp
262  REAL(kind=dp) :: lambda3 = 0.0_dp
263  REAL(kind=dp) :: bigr = 0.0_dp ! Used to be R = Rij + D
264  REAL(kind=dp) :: bigd = 0.0_dp ! Used to be D = Rij - D
265  REAL(kind=dp) :: rcutsq = 0.0_dp ! Always set to (bigR+bigD)^2
266  END TYPE tersoff_pot_type
267 
268 ! **************************************************************************************************
269  TYPE siepmann_pot_type
270  REAL(kind=dp) :: b = 0.0_dp
271  REAL(kind=dp) :: d = 0.0_dp
272  REAL(kind=dp) :: e = 0.0_dp
273  REAL(kind=dp) :: f = 0.0_dp
274  REAL(kind=dp) :: beta = 0.0_dp
275  REAL(kind=dp) :: rcutsq = 0.0_dp
276  LOGICAL :: allow_oh_formation = .false.
277  LOGICAL :: allow_h3o_formation = .false.
278  LOGICAL :: allow_o_formation = .false.
279  END TYPE siepmann_pot_type
280 
281 ! **************************************************************************************************
282  TYPE gal_pot_type
283  CHARACTER(LEN=2) :: met1 = ""
284  CHARACTER(LEN=2) :: met2 = ""
285  REAL(kind=dp) :: epsilon = 0.0_dp
286  REAL(kind=dp) :: bxy = 0.0_dp
287  REAL(kind=dp) :: bz = 0.0_dp
288  REAL(kind=dp) :: r1 = 0.0_dp
289  REAL(kind=dp) :: r2 = 0.0_dp
290  REAL(kind=dp) :: a1 = 0.0_dp
291  REAL(kind=dp) :: a2 = 0.0_dp
292  REAL(kind=dp) :: a3 = 0.0_dp
293  REAL(kind=dp) :: a4 = 0.0_dp
294  REAL(kind=dp) :: a = 0.0_dp
295  REAL(kind=dp) :: b = 0.0_dp
296  REAL(kind=dp) :: c = 0.0_dp
297  REAL(kind=dp), POINTER, DIMENSION(:) :: gcn => null()
298  REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: n_vectors
299  REAL(kind=dp) :: rcutsq = 0.0_dp
300  LOGICAL :: express = .false.
301  END TYPE gal_pot_type
302 
303 ! **************************************************************************************************
304 
305  TYPE gal21_pot_type
306  CHARACTER(LEN=2) :: met1 = ""
307  CHARACTER(LEN=2) :: met2 = ""
308  REAL(kind=dp) :: epsilon1 = 0.0_dp
309  REAL(kind=dp) :: epsilon2 = 0.0_dp
310  REAL(kind=dp) :: epsilon3 = 0.0_dp
311  REAL(kind=dp) :: bxy1 = 0.0_dp
312  REAL(kind=dp) :: bxy2 = 0.0_dp
313  REAL(kind=dp) :: bz1 = 0.0_dp
314  REAL(kind=dp) :: bz2 = 0.0_dp
315  REAL(kind=dp) :: r1 = 0.0_dp
316  REAL(kind=dp) :: r2 = 0.0_dp
317  REAL(kind=dp) :: a11 = 0.0_dp
318  REAL(kind=dp) :: a12 = 0.0_dp
319  REAL(kind=dp) :: a13 = 0.0_dp
320  REAL(kind=dp) :: a21 = 0.0_dp
321  REAL(kind=dp) :: a22 = 0.0_dp
322  REAL(kind=dp) :: a23 = 0.0_dp
323  REAL(kind=dp) :: a31 = 0.0_dp
324  REAL(kind=dp) :: a32 = 0.0_dp
325  REAL(kind=dp) :: a33 = 0.0_dp
326  REAL(kind=dp) :: a41 = 0.0_dp
327  REAL(kind=dp) :: a42 = 0.0_dp
328  REAL(kind=dp) :: a43 = 0.0_dp
329  REAL(kind=dp) :: ao1 = 0.0_dp
330  REAL(kind=dp) :: ao2 = 0.0_dp
331  REAL(kind=dp) :: bo1 = 0.0_dp
332  REAL(kind=dp) :: bo2 = 0.0_dp
333  REAL(kind=dp) :: c = 0.0_dp
334  REAL(kind=dp) :: ah1 = 0.0_dp
335  REAL(kind=dp) :: ah2 = 0.0_dp
336  REAL(kind=dp) :: bh1 = 0.0_dp
337  REAL(kind=dp) :: bh2 = 0.0_dp
338  REAL(kind=dp), POINTER, DIMENSION(:) :: gcn => null()
339  REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: n_vectors
340  REAL(kind=dp) :: rcutsq = 0.0_dp
341  LOGICAL :: express = .false.
342  END TYPE gal21_pot_type
343 
344 ! **************************************************************************************************
345 
346  TYPE tab_pot_type
347  CHARACTER(LEN=default_path_length) :: tabpot_file_name = ""
348  INTEGER :: npoints = 0, index = 0
349  REAL(kind=dp) :: dr = 0.0_dp, rcut = 0.0_dp
350  REAL(kind=dp), POINTER, DIMENSION(:) :: r => null(), e => null(), f => null()
351  END TYPE tab_pot_type
352 
353 ! **************************************************************************************************
354 
355  TYPE pot_set_type
356  REAL(kind=dp) :: rmin = 0.0_dp, rmax = 0.0_dp
357  TYPE(ipbv_pot_type), POINTER :: ipbv => null()
358  TYPE(gp_pot_type), POINTER :: gp => null()
359  TYPE(lj_pot_type), POINTER :: lj => null()
360  TYPE(ft_pot_type), POINTER :: ft => null()
361  TYPE(williams_pot_type), POINTER :: willis => null()
362  TYPE(goodwin_pot_type), POINTER :: goodwin => null()
363  TYPE(eam_pot_type), POINTER :: eam => null()
364  TYPE(quip_pot_type), POINTER :: quip => null()
365  TYPE(nequip_pot_type), POINTER :: nequip => null()
366  TYPE(allegro_pot_type), POINTER :: allegro => null()
367  TYPE(deepmd_pot_type), POINTER :: deepmd => null()
368  TYPE(buck4ran_pot_type), POINTER :: buck4r => null()
369  TYPE(buckmorse_pot_type), POINTER :: buckmo => null()
370  TYPE(tersoff_pot_type), POINTER :: tersoff => null()
371  TYPE(siepmann_pot_type), POINTER :: siepmann => null()
372  TYPE(gal_pot_type), POINTER :: gal => null()
373  TYPE(gal21_pot_type), POINTER :: gal21 => null()
374  TYPE(ftd_pot_type), POINTER :: ftd => null()
375  TYPE(tab_pot_type), POINTER :: tab => null()
376  END TYPE pot_set_type
377 
378 ! **************************************************************************************************
379  TYPE pair_potential_single_type
380  REAL(kind=dp) :: rcutsq = 0.0_dp
381  REAL(kind=dp) :: e_fac = 0.0_dp
382  REAL(kind=dp) :: e_fcc = 0.0_dp
383  REAL(kind=dp) :: e_fcs = 0.0_dp
384  REAL(kind=dp) :: e_fsc = 0.0_dp
385  REAL(kind=dp) :: z1 = 0.0_dp
386  REAL(kind=dp) :: z2 = 0.0_dp
387  REAL(kind=dp), DIMENSION(0:5) :: zbl_poly = 0.0_dp
388  REAL(kind=dp), DIMENSION(2) :: zbl_rcut = 0.0_dp
389  LOGICAL :: undef = .false., & ! non-bonding interaction not defined
390  no_mb = .false., & ! no many-body potential
391  no_pp = .false. ! no pair (=two-body) potential
392  INTEGER :: shell_type = 0
393  CHARACTER(LEN=default_string_length) :: at1 = ""
394  CHARACTER(LEN=default_string_length) :: at2 = ""
395  INTEGER, POINTER, DIMENSION(:) :: TYPE => null()
396  TYPE(pot_set_type), POINTER, DIMENSION(:) :: set => null()
397  TYPE(spline_data_p_type), POINTER, DIMENSION(:) :: pair_spline_data => null()
398  TYPE(spline_factor_type), POINTER :: spl_f => null()
399  END TYPE pair_potential_single_type
400 
401 ! **************************************************************************************************
402  TYPE pair_potential_type
403  TYPE(pair_potential_single_type), POINTER :: pot => null()
404  END TYPE pair_potential_type
405 
406 ! **************************************************************************************************
407  TYPE pair_potential_p_type
408  TYPE(pair_potential_type), DIMENSION(:), POINTER :: pot => null()
409  END TYPE pair_potential_p_type
410 
411 ! **************************************************************************************************
412  TYPE pair_potential_pp_type
413  TYPE(pair_potential_type), DIMENSION(:, :), POINTER :: pot => null()
414  END TYPE pair_potential_pp_type
415 
416 CONTAINS
417 
418 ! **************************************************************************************************
419 !> \brief compare two different potentials
420 !> \param pot1 ...
421 !> \param pot2 ...
422 !> \param compare ...
423 !> \author Teodoro Laino [teo] 05.2006
424 ! **************************************************************************************************
425  SUBROUTINE compare_pot(pot1, pot2, compare)
426  TYPE(pair_potential_single_type), POINTER :: pot1, pot2
427  LOGICAL, INTENT(OUT) :: compare
428 
429  INTEGER :: i
430  LOGICAL :: mycompare
431 
432  compare = .false.
433  ! Preliminary checks
434 
435  cpassert(ASSOCIATED(pot1%type))
436  cpassert(ASSOCIATED(pot2%type))
437  IF (SIZE(pot1%type) /= SIZE(pot2%type)) RETURN
438  IF (any(pot1%type /= pot2%type)) RETURN
439 
440  ! Checking the real values of parameters
441  cpassert(ASSOCIATED(pot1%set))
442  cpassert(ASSOCIATED(pot2%set))
443  DO i = 1, SIZE(pot1%type)
444  mycompare = .false.
445  SELECT CASE (pot1%type(i))
446  CASE (lj_type, lj_charmm_type)
447  IF ((pot1%set(i)%lj%epsilon == pot2%set(i)%lj%epsilon) .AND. &
448  (pot1%set(i)%lj%sigma6 == pot2%set(i)%lj%sigma6) .AND. &
449  (pot1%set(i)%lj%sigma12 == pot2%set(i)%lj%sigma12)) mycompare = .true.
450  CASE (wl_type)
451  IF ((pot1%set(i)%willis%a == pot2%set(i)%willis%a) .AND. &
452  (pot1%set(i)%willis%b == pot2%set(i)%willis%b) .AND. &
453  (pot1%set(i)%willis%c == pot2%set(i)%willis%c)) mycompare = .true.
454  CASE (gw_type)
455  IF ((pot1%set(i)%goodwin%vr0 == pot2%set(i)%goodwin%vr0) .AND. &
456  (pot1%set(i)%goodwin%m == pot2%set(i)%goodwin%m) .AND. &
457  (pot1%set(i)%goodwin%mc == pot2%set(i)%goodwin%mc) .AND. &
458  (pot1%set(i)%goodwin%d == pot2%set(i)%goodwin%d) .AND. &
459  (pot1%set(i)%goodwin%dc == pot2%set(i)%goodwin%dc)) mycompare = .true.
460  CASE (ea_type)
461  ! Compare only if EAM have the same number of points
462  IF (pot1%set(i)%eam%npoints == pot2%set(i)%eam%npoints) THEN
463  IF ((pot1%set(i)%eam%drar == pot2%set(i)%eam%drar) .AND. &
464  (pot1%set(i)%eam%drhoar == pot2%set(i)%eam%drhoar) .AND. &
465  (pot1%set(i)%eam%acutal == pot2%set(i)%eam%acutal) .AND. &
466  (sum(abs(pot1%set(i)%eam%rho - pot2%set(i)%eam%rho)) == 0.0_dp) .AND. &
467  (sum(abs(pot1%set(i)%eam%phi - pot2%set(i)%eam%phi)) == 0.0_dp) .AND. &
468  (sum(abs(pot1%set(i)%eam%frho - pot2%set(i)%eam%frho)) == 0.0_dp) .AND. &
469  (sum(abs(pot1%set(i)%eam%rhoval - pot2%set(i)%eam%rhoval)) == 0.0_dp) .AND. &
470  (sum(abs(pot1%set(i)%eam%rval - pot2%set(i)%eam%rval)) == 0.0_dp) .AND. &
471  (sum(abs(pot1%set(i)%eam%rhop - pot2%set(i)%eam%rhop)) == 0.0_dp) .AND. &
472  (sum(abs(pot1%set(i)%eam%phip - pot2%set(i)%eam%phip)) == 0.0_dp) .AND. &
473  (sum(abs(pot1%set(i)%eam%frhop - pot2%set(i)%eam%frhop)) == 0.0_dp)) mycompare = .true.
474  END IF
475  CASE (deepmd_type)
476  IF ((pot1%set(i)%deepmd%deepmd_file_name == pot2%set(i)%deepmd%deepmd_file_name) .AND. &
477  (pot1%set(i)%deepmd%atom_deepmd_type == pot2%set(i)%deepmd%atom_deepmd_type)) mycompare = .true.
478  CASE (quip_type)
479  IF ((pot1%set(i)%quip%quip_file_name == pot2%set(i)%quip%quip_file_name) .AND. &
480  (pot1%set(i)%quip%init_args == pot2%set(i)%quip%init_args) .AND. &
481  (pot1%set(i)%quip%calc_args == pot2%set(i)%quip%calc_args)) mycompare = .true.
482  CASE (nequip_type)
483  IF ((pot1%set(i)%nequip%nequip_file_name == pot2%set(i)%nequip%nequip_file_name) .AND. &
484  (pot1%set(i)%nequip%unit_coords == pot2%set(i)%nequip%unit_coords) .AND. &
485  (pot1%set(i)%nequip%unit_forces == pot2%set(i)%nequip%unit_forces) .AND. &
486  (pot1%set(i)%nequip%unit_energy == pot2%set(i)%nequip%unit_energy) .AND. &
487  (pot1%set(i)%nequip%unit_cell == pot2%set(i)%nequip%unit_cell)) mycompare = .true.
488  CASE (allegro_type)
489  IF ((pot1%set(i)%allegro%allegro_file_name == pot2%set(i)%allegro%allegro_file_name) .AND. &
490  (pot1%set(i)%allegro%unit_coords == pot2%set(i)%allegro%unit_coords) .AND. &
491  (pot1%set(i)%allegro%unit_forces == pot2%set(i)%allegro%unit_forces) .AND. &
492  (pot1%set(i)%allegro%unit_energy == pot2%set(i)%allegro%unit_energy) .AND. &
493  (pot1%set(i)%allegro%unit_cell == pot2%set(i)%allegro%unit_cell)) mycompare = .true.
494  CASE (ft_type)
495  IF ((pot1%set(i)%ft%A == pot2%set(i)%ft%A) .AND. &
496  (pot1%set(i)%ft%B == pot2%set(i)%ft%B) .AND. &
497  (pot1%set(i)%ft%C == pot2%set(i)%ft%C) .AND. &
498  (pot1%set(i)%ft%D == pot2%set(i)%ft%D)) mycompare = .true.
499  CASE (ftd_type)
500  IF ((pot1%set(i)%ftd%A == pot2%set(i)%ftd%A) .AND. &
501  (pot1%set(i)%ftd%B == pot2%set(i)%ftd%B) .AND. &
502  (pot1%set(i)%ftd%C == pot2%set(i)%ftd%C) .AND. &
503  (pot1%set(i)%ftd%D == pot2%set(i)%ftd%D) .AND. &
504  (all(pot1%set(i)%ftd%BD(:) == pot2%set(i)%ftd%BD(:)))) mycompare = .true.
505  CASE (ip_type)
506  IF ((sum(abs(pot1%set(i)%ipbv%a - pot2%set(i)%ipbv%a)) == 0.0_dp) .AND. &
507  (pot1%set(i)%ipbv%rcore == pot2%set(i)%ipbv%rcore) .AND. &
508  (pot1%set(i)%ipbv%m == pot2%set(i)%ipbv%m) .AND. &
509  (pot1%set(i)%ipbv%b == pot2%set(i)%ipbv%b)) mycompare = .true.
510  CASE (tersoff_type)
511  IF ((pot1%set(i)%tersoff%A == pot2%set(i)%tersoff%A) .AND. &
512  (pot1%set(i)%tersoff%B == pot2%set(i)%tersoff%B) .AND. &
513  (pot1%set(i)%tersoff%lambda1 == pot2%set(i)%tersoff%lambda1) .AND. &
514  (pot1%set(i)%tersoff%lambda2 == pot2%set(i)%tersoff%lambda2) .AND. &
515  (pot1%set(i)%tersoff%alpha == pot2%set(i)%tersoff%alpha) .AND. &
516  (pot1%set(i)%tersoff%beta == pot2%set(i)%tersoff%beta) .AND. &
517  (pot1%set(i)%tersoff%n == pot2%set(i)%tersoff%n) .AND. &
518  (pot1%set(i)%tersoff%c == pot2%set(i)%tersoff%c) .AND. &
519  (pot1%set(i)%tersoff%d == pot2%set(i)%tersoff%d) .AND. &
520  (pot1%set(i)%tersoff%h == pot2%set(i)%tersoff%h) .AND. &
521  (pot1%set(i)%tersoff%lambda3 == pot2%set(i)%tersoff%lambda3) .AND. &
522  (pot1%set(i)%tersoff%rcutsq == pot2%set(i)%tersoff%rcutsq) .AND. &
523  (pot1%set(i)%tersoff%bigR == pot2%set(i)%tersoff%bigR) .AND. &
524  (pot1%set(i)%tersoff%bigD == pot2%set(i)%tersoff%bigD)) mycompare = .true.
525  CASE (siepmann_type)
526  IF ((pot1%set(i)%siepmann%B == pot2%set(i)%siepmann%B) .AND. &
527  (pot1%set(i)%siepmann%D == pot2%set(i)%siepmann%D) .AND. &
528  (pot1%set(i)%siepmann%E == pot2%set(i)%siepmann%E) .AND. &
529  (pot1%set(i)%siepmann%F == pot2%set(i)%siepmann%F) .AND. &
530  (pot1%set(i)%siepmann%beta == pot2%set(i)%siepmann%beta) .AND. &
531  (pot1%set(i)%siepmann%rcutsq == pot2%set(i)%siepmann%rcutsq) .AND. &
532  (pot1%set(i)%siepmann%allow_oh_formation .EQV. &
533  pot2%set(i)%siepmann%allow_oh_formation) .AND. &
534  (pot1%set(i)%siepmann%allow_o_formation .EQV. &
535  pot2%set(i)%siepmann%allow_o_formation) .AND. &
536  (pot1%set(i)%siepmann%allow_h3o_formation .EQV. &
537  pot2%set(i)%siepmann%allow_h3o_formation)) mycompare = .true.
538  CASE (gal_type)
539  IF ((pot1%set(i)%gal%epsilon == pot2%set(i)%gal%epsilon) .AND. &
540  (pot1%set(i)%gal%bxy == pot2%set(i)%gal%bxy) .AND. &
541  (pot1%set(i)%gal%bz == pot2%set(i)%gal%bz) .AND. &
542  (pot1%set(i)%gal%r1 == pot2%set(i)%gal%r1) .AND. &
543  (pot1%set(i)%gal%r2 == pot2%set(i)%gal%r2) .AND. &
544  (pot1%set(i)%gal%a1 == pot2%set(i)%gal%a1) .AND. &
545  (pot1%set(i)%gal%a2 == pot2%set(i)%gal%a2) .AND. &
546  (pot1%set(i)%gal%a3 == pot2%set(i)%gal%a3) .AND. &
547  (pot1%set(i)%gal%a4 == pot2%set(i)%gal%a4) .AND. &
548  (pot1%set(i)%gal%a == pot2%set(i)%gal%a) .AND. &
549  (pot1%set(i)%gal%b == pot2%set(i)%gal%b) .AND. &
550  (pot1%set(i)%gal%c == pot2%set(i)%gal%c) .AND. &
551  (pot1%set(i)%gal%express .EQV. &
552  pot2%set(i)%gal%express) .AND. &
553  (pot1%set(i)%gal%rcutsq == pot2%set(i)%gal%rcutsq)) mycompare = .true.
554  CASE (gal21_type)
555  IF ((pot1%set(i)%gal21%epsilon1 == pot2%set(i)%gal21%epsilon1) .AND. &
556  (pot1%set(i)%gal21%epsilon2 == pot2%set(i)%gal21%epsilon2) .AND. &
557  (pot1%set(i)%gal21%epsilon3 == pot2%set(i)%gal21%epsilon3) .AND. &
558  (pot1%set(i)%gal21%bxy1 == pot2%set(i)%gal21%bxy1) .AND. &
559  (pot1%set(i)%gal21%bxy2 == pot2%set(i)%gal21%bxy1) .AND. &
560  (pot1%set(i)%gal21%bz1 == pot2%set(i)%gal21%bz1) .AND. &
561  (pot1%set(i)%gal21%bz2 == pot2%set(i)%gal21%bz2) .AND. &
562  (pot1%set(i)%gal21%r1 == pot2%set(i)%gal21%r1) .AND. &
563  (pot1%set(i)%gal21%r2 == pot2%set(i)%gal21%r2) .AND. &
564  (pot1%set(i)%gal21%a11 == pot2%set(i)%gal21%a11) .AND. &
565  (pot1%set(i)%gal21%a12 == pot2%set(i)%gal21%a12) .AND. &
566  (pot1%set(i)%gal21%a13 == pot2%set(i)%gal21%a13) .AND. &
567  (pot1%set(i)%gal21%a21 == pot2%set(i)%gal21%a21) .AND. &
568  (pot1%set(i)%gal21%a22 == pot2%set(i)%gal21%a22) .AND. &
569  (pot1%set(i)%gal21%a23 == pot2%set(i)%gal21%a23) .AND. &
570  (pot1%set(i)%gal21%a31 == pot2%set(i)%gal21%a31) .AND. &
571  (pot1%set(i)%gal21%a32 == pot2%set(i)%gal21%a32) .AND. &
572  (pot1%set(i)%gal21%a33 == pot2%set(i)%gal21%a33) .AND. &
573  (pot1%set(i)%gal21%a41 == pot2%set(i)%gal21%a41) .AND. &
574  (pot1%set(i)%gal21%a42 == pot2%set(i)%gal21%a42) .AND. &
575  (pot1%set(i)%gal21%a43 == pot2%set(i)%gal21%a43) .AND. &
576  (pot1%set(i)%gal21%AO1 == pot2%set(i)%gal21%AO1) .AND. &
577  (pot1%set(i)%gal21%AO2 == pot2%set(i)%gal21%AO2) .AND. &
578  (pot1%set(i)%gal21%BO1 == pot2%set(i)%gal21%BO1) .AND. &
579  (pot1%set(i)%gal21%BO2 == pot2%set(i)%gal21%BO2) .AND. &
580  (pot1%set(i)%gal21%c == pot2%set(i)%gal21%c) .AND. &
581  (pot1%set(i)%gal21%AH1 == pot2%set(i)%gal21%AH1) .AND. &
582  (pot1%set(i)%gal21%AH2 == pot2%set(i)%gal21%AH2) .AND. &
583  (pot1%set(i)%gal21%BH1 == pot2%set(i)%gal21%BH1) .AND. &
584  (pot1%set(i)%gal21%BH2 == pot2%set(i)%gal21%BH2) .AND. &
585  (pot1%set(i)%gal21%express .EQV. &
586  pot2%set(i)%gal21%express) .AND. &
587  (pot1%set(i)%gal21%rcutsq == pot2%set(i)%gal21%rcutsq)) mycompare = .true.
588 
589  END SELECT
590  mycompare = mycompare .AND. &
591  (pot1%set(i)%rmin == pot2%set(i)%rmin) .AND. (pot1%set(i)%rmax == pot2%set(i)%rmax)
592  IF ((mycompare) .AND. (i == 1)) compare = .true.
593  compare = compare .AND. mycompare
594  END DO
595 
596  END SUBROUTINE compare_pot
597 
598 ! **************************************************************************************************
599 !> \brief Creates the potential parameter type
600 !> \param potparm ...
601 !> \param nset ...
602 !> \author Teodoro Laino [teo] 11.2005
603 ! **************************************************************************************************
604  SUBROUTINE pair_potential_single_create(potparm, nset)
605  TYPE(pair_potential_single_type), POINTER :: potparm
606  INTEGER, INTENT(IN), OPTIONAL :: nset
607 
608  INTEGER :: i, lnset
609 
610  cpassert(.NOT. ASSOCIATED(potparm))
611  ALLOCATE (potparm)
612  lnset = 1
613  IF (PRESENT(nset)) lnset = nset
614  ! Standard allocation to size 1
615  ALLOCATE (potparm%type(lnset))
616  ALLOCATE (potparm%set(lnset))
617  NULLIFY (potparm%spl_f, &
618  potparm%pair_spline_data)
619  DO i = 1, lnset
620  potparm%set(i)%rmin = not_initialized
621  potparm%set(i)%rmax = not_initialized
622  NULLIFY (potparm%set(i)%ipbv, &
623  potparm%set(i)%lj, &
624  potparm%set(i)%gp, &
625  potparm%set(i)%ft, &
626  potparm%set(i)%willis, &
627  potparm%set(i)%goodwin, &
628  potparm%set(i)%eam, &
629  potparm%set(i)%quip, &
630  potparm%set(i)%nequip, &
631  potparm%set(i)%allegro, &
632  potparm%set(i)%deepmd, &
633  potparm%set(i)%buck4r, &
634  potparm%set(i)%buckmo, &
635  potparm%set(i)%tersoff, &
636  potparm%set(i)%siepmann, &
637  potparm%set(i)%gal, &
638  potparm%set(i)%gal21, &
639  potparm%set(i)%ftd, &
640  potparm%set(i)%tab)
641  END DO
642  CALL pair_potential_single_clean(potparm)
643  END SUBROUTINE pair_potential_single_create
644 
645 ! **************************************************************************************************
646 !> \brief Cleans the potential parameter type
647 !> \param potparm ...
648 !> \author unknown
649 ! **************************************************************************************************
650  SUBROUTINE pair_potential_single_clean(potparm)
651  TYPE(pair_potential_single_type), POINTER :: potparm
652 
653  INTEGER :: i
654 
655  potparm%type = nn_type
656  potparm%shell_type = nosh_nosh
657  potparm%undef = .true.
658  potparm%no_pp = .false.
659  potparm%no_mb = .false.
660  potparm%at1 = 'NULL'
661  potparm%at2 = 'NULL'
662  potparm%rcutsq = 0.0_dp
663  IF (ASSOCIATED(potparm%pair_spline_data)) &
664  CALL spline_data_p_release(potparm%pair_spline_data)
665  IF (ASSOCIATED(potparm%spl_f)) &
666  CALL spline_factor_release(potparm%spl_f)
667 
668  DO i = 1, SIZE(potparm%type)
669  potparm%set(i)%rmin = not_initialized
670  potparm%set(i)%rmax = not_initialized
671  CALL pair_potential_lj_clean(potparm%set(i)%lj)
672  CALL pair_potential_williams_clean(potparm%set(i)%willis)
673  CALL pair_potential_goodwin_clean(potparm%set(i)%goodwin)
674  CALL pair_potential_eam_clean(potparm%set(i)%eam)
675  CALL pair_potential_quip_clean(potparm%set(i)%quip)
676  CALL pair_potential_nequip_clean(potparm%set(i)%nequip)
677  CALL pair_potential_allegro_clean(potparm%set(i)%allegro)
678  CALL pair_potential_deepmd_clean(potparm%set(i)%deepmd)
679  CALL pair_potential_buck4r_clean(potparm%set(i)%buck4r)
680  CALL pair_potential_buckmo_clean(potparm%set(i)%buckmo)
681  CALL pair_potential_bmhft_clean(potparm%set(i)%ft)
682  CALL pair_potential_bmhftd_clean(potparm%set(i)%ftd)
683  CALL pair_potential_ipbv_clean(potparm%set(i)%ipbv)
684  CALL pair_potential_gp_clean(potparm%set(i)%gp)
685  CALL pair_potential_tersoff_clean(potparm%set(i)%tersoff)
686  CALL pair_potential_siepmann_clean(potparm%set(i)%siepmann)
687  CALL pair_potential_gal_clean(potparm%set(i)%gal)
688  CALL pair_potential_gal21_clean(potparm%set(i)%gal21)
689  CALL pair_potential_tab_clean(potparm%set(i)%tab)
690  END DO
691  END SUBROUTINE pair_potential_single_clean
692 
693 ! **************************************************************************************************
694 !> \brief Copy two potential parameter type
695 !> \param potparm_source ...
696 !> \param potparm_dest ...
697 !> \author Teodoro Laino [teo] 11.2005
698 ! **************************************************************************************************
699  SUBROUTINE pair_potential_single_copy(potparm_source, potparm_dest)
700  TYPE(pair_potential_single_type), POINTER :: potparm_source, potparm_dest
701 
702  INTEGER :: i
703 
704  cpassert(ASSOCIATED(potparm_source))
705  IF (.NOT. ASSOCIATED(potparm_dest)) THEN
706  CALL pair_potential_single_create(potparm_dest, SIZE(potparm_source%type))
707  ELSE
708  CALL pair_potential_single_clean(potparm_dest)
709  END IF
710  potparm_dest%type = potparm_source%type
711  potparm_dest%shell_type = potparm_source%shell_type
712  potparm_dest%undef = potparm_source%undef
713  potparm_dest%no_mb = potparm_source%no_mb
714  potparm_dest%no_pp = potparm_source%no_pp
715  potparm_dest%at1 = potparm_source%at1
716  potparm_dest%at2 = potparm_source%at2
717  potparm_dest%rcutsq = potparm_source%rcutsq
718  IF (ASSOCIATED(potparm_source%pair_spline_data)) THEN
719  CALL spline_data_p_copy(potparm_source%pair_spline_data, potparm_dest%pair_spline_data)
720  END IF
721 
722  IF (ASSOCIATED(potparm_source%spl_f)) THEN
723  CALL spline_factor_copy(potparm_source%spl_f, potparm_dest%spl_f)
724  END IF
725 
726  DO i = 1, SIZE(potparm_source%type)
727  potparm_dest%set(i)%rmin = potparm_source%set(i)%rmin
728  potparm_dest%set(i)%rmax = potparm_source%set(i)%rmax
729  CALL pair_potential_lj_copy(potparm_source%set(i)%lj, potparm_dest%set(i)%lj)
730  CALL pair_potential_williams_copy(potparm_source%set(i)%willis, potparm_dest%set(i)%willis)
731  CALL pair_potential_goodwin_copy(potparm_source%set(i)%goodwin, potparm_dest%set(i)%goodwin)
732  CALL pair_potential_eam_copy(potparm_source%set(i)%eam, potparm_dest%set(i)%eam)
733  CALL pair_potential_quip_copy(potparm_source%set(i)%quip, potparm_dest%set(i)%quip)
734  CALL pair_potential_nequip_copy(potparm_source%set(i)%nequip, potparm_dest%set(i)%nequip)
735  CALL pair_potential_allegro_copy(potparm_source%set(i)%allegro, potparm_dest%set(i)%allegro)
736  CALL pair_potential_deepmd_copy(potparm_source%set(i)%deepmd, potparm_dest%set(i)%deepmd)
737  CALL pair_potential_bmhft_copy(potparm_source%set(i)%ft, potparm_dest%set(i)%ft)
738  CALL pair_potential_bmhftd_copy(potparm_source%set(i)%ftd, potparm_dest%set(i)%ftd)
739  CALL pair_potential_ipbv_copy(potparm_source%set(i)%ipbv, potparm_dest%set(i)%ipbv)
740  CALL pair_potential_buck4r_copy(potparm_source%set(i)%buck4r, potparm_dest%set(i)%buck4r)
741  CALL pair_potential_buckmo_copy(potparm_source%set(i)%buckmo, potparm_dest%set(i)%buckmo)
742  CALL pair_potential_gp_copy(potparm_source%set(i)%gp, potparm_dest%set(i)%gp)
743  CALL pair_potential_tersoff_copy(potparm_source%set(i)%tersoff, potparm_dest%set(i)%tersoff)
744  CALL pair_potential_siepmann_copy(potparm_source%set(i)%siepmann, potparm_dest%set(i)%siepmann)
745  CALL pair_potential_gal_copy(potparm_source%set(i)%gal, potparm_dest%set(i)%gal)
746  CALL pair_potential_gal21_copy(potparm_source%set(i)%gal21, potparm_dest%set(i)%gal21)
747  CALL pair_potential_tab_copy(potparm_source%set(i)%tab, potparm_dest%set(i)%tab)
748  END DO
749  END SUBROUTINE pair_potential_single_copy
750 
751 ! **************************************************************************************************
752 !> \brief Add potential parameter type to an existing potential parameter type
753 !> Used in case of multiple_potential definition
754 !> \param potparm_source ...
755 !> \param potparm_dest ...
756 !> \author Teodoro Laino [teo] 11.2005
757 ! **************************************************************************************************
758  SUBROUTINE pair_potential_single_add(potparm_source, potparm_dest)
759  TYPE(pair_potential_single_type), POINTER :: potparm_source, potparm_dest
760 
761  INTEGER :: i, j, size_dest, size_source
762  LOGICAL :: allocate_new, check
763  TYPE(pair_potential_single_type), POINTER :: potparm_tmp
764 
765  cpassert(ASSOCIATED(potparm_source))
766  ! At this level we expect all splines types
767  ! be not allocated.. No sense add splines at this level.. in case fail!
768  check = (.NOT. ASSOCIATED(potparm_source%pair_spline_data)) .AND. &
769  (.NOT. ASSOCIATED(potparm_source%spl_f))
770  cpassert(check)
771  check = (.NOT. ASSOCIATED(potparm_dest%pair_spline_data)) .AND. &
772  (.NOT. ASSOCIATED(potparm_dest%spl_f))
773  cpassert(check)
774  ! Increase the size of the destination potparm (in case) and copy the new data
775  size_source = SIZE(potparm_source%type)
776  allocate_new = .NOT. ASSOCIATED(potparm_dest)
777  IF (.NOT. allocate_new) THEN
778  size_dest = SIZE(potparm_dest%type)
779  IF (size_dest == 1) THEN
780  check = (ASSOCIATED(potparm_dest%set(1)%lj)) .OR. &
781  (ASSOCIATED(potparm_dest%set(1)%willis)) .OR. &
782  (ASSOCIATED(potparm_dest%set(1)%goodwin)) .OR. &
783  (ASSOCIATED(potparm_dest%set(1)%eam)) .OR. &
784  (ASSOCIATED(potparm_dest%set(1)%quip)) .OR. &
785  (ASSOCIATED(potparm_dest%set(1)%nequip)) .OR. &
786  (ASSOCIATED(potparm_dest%set(1)%allegro)) .OR. &
787  (ASSOCIATED(potparm_dest%set(1)%deepmd)) .OR. &
788  (ASSOCIATED(potparm_dest%set(1)%ft)) .OR. &
789  (ASSOCIATED(potparm_dest%set(1)%ftd)) .OR. &
790  (ASSOCIATED(potparm_dest%set(1)%ipbv)) .OR. &
791  (ASSOCIATED(potparm_dest%set(1)%buck4r)) .OR. &
792  (ASSOCIATED(potparm_dest%set(1)%buckmo)) .OR. &
793  (ASSOCIATED(potparm_dest%set(1)%gp)) .OR. &
794  (ASSOCIATED(potparm_dest%set(1)%tersoff)) .OR. &
795  (ASSOCIATED(potparm_dest%set(1)%siepmann)) .OR. &
796  (ASSOCIATED(potparm_dest%set(1)%gal)) .OR. &
797  (ASSOCIATED(potparm_dest%set(1)%gal)) .OR. &
798  (ASSOCIATED(potparm_dest%set(1)%tab))
799  IF (.NOT. check) THEN
800  allocate_new = .true.
801  CALL pair_potential_single_release(potparm_dest)
802  END IF
803  END IF
804  END IF
805  IF (allocate_new) THEN
806  size_dest = 0
807  CALL pair_potential_single_create(potparm_dest, size_source)
808  potparm_dest%shell_type = potparm_source%shell_type
809  potparm_dest%undef = potparm_source%undef
810  potparm_dest%no_mb = potparm_source%no_mb
811  potparm_dest%no_pp = potparm_source%no_pp
812  potparm_dest%at1 = potparm_source%at1
813  potparm_dest%at2 = potparm_source%at2
814  potparm_dest%rcutsq = potparm_source%rcutsq
815  ELSE
816  size_dest = SIZE(potparm_dest%type)
817  NULLIFY (potparm_tmp)
818  CALL pair_potential_single_copy(potparm_dest, potparm_tmp)
819  CALL pair_potential_single_release(potparm_dest)
820  CALL pair_potential_single_create(potparm_dest, size_dest + size_source)
821  ! Copy back original informations..
822  potparm_dest%shell_type = potparm_tmp%shell_type
823  potparm_dest%undef = potparm_tmp%undef
824  potparm_dest%no_mb = potparm_tmp%no_mb
825  potparm_dest%no_pp = potparm_tmp%no_pp
826  potparm_dest%at1 = potparm_tmp%at1
827  potparm_dest%at2 = potparm_tmp%at2
828  potparm_dest%rcutsq = potparm_tmp%rcutsq
829  DO i = 1, size_dest
830  potparm_dest%type(i) = potparm_tmp%type(i)
831  potparm_dest%set(i)%rmin = potparm_tmp%set(i)%rmin
832  potparm_dest%set(i)%rmax = potparm_tmp%set(i)%rmax
833  CALL pair_potential_lj_copy(potparm_tmp%set(i)%lj, potparm_dest%set(i)%lj)
834  CALL pair_potential_williams_copy(potparm_tmp%set(i)%willis, potparm_dest%set(i)%willis)
835  CALL pair_potential_goodwin_copy(potparm_tmp%set(i)%goodwin, potparm_dest%set(i)%goodwin)
836  CALL pair_potential_eam_copy(potparm_tmp%set(i)%eam, potparm_dest%set(i)%eam)
837  CALL pair_potential_quip_copy(potparm_tmp%set(i)%quip, potparm_dest%set(i)%quip)
838  CALL pair_potential_nequip_copy(potparm_tmp%set(i)%nequip, potparm_dest%set(i)%nequip)
839  CALL pair_potential_allegro_copy(potparm_tmp%set(i)%allegro, potparm_dest%set(i)%allegro)
840  CALL pair_potential_deepmd_copy(potparm_tmp%set(i)%deepmd, potparm_dest%set(i)%deepmd)
841  CALL pair_potential_bmhft_copy(potparm_tmp%set(i)%ft, potparm_dest%set(i)%ft)
842  CALL pair_potential_bmhftd_copy(potparm_tmp%set(i)%ftd, potparm_dest%set(i)%ftd)
843  CALL pair_potential_ipbv_copy(potparm_tmp%set(i)%ipbv, potparm_dest%set(i)%ipbv)
844  CALL pair_potential_buck4r_copy(potparm_tmp%set(i)%buck4r, potparm_dest%set(i)%buck4r)
845  CALL pair_potential_buckmo_copy(potparm_tmp%set(i)%buckmo, potparm_dest%set(i)%buckmo)
846  CALL pair_potential_gp_copy(potparm_tmp%set(i)%gp, potparm_dest%set(i)%gp)
847  CALL pair_potential_tersoff_copy(potparm_tmp%set(i)%tersoff, potparm_dest%set(i)%tersoff)
848  CALL pair_potential_siepmann_copy(potparm_tmp%set(i)%siepmann, potparm_dest%set(i)%siepmann)
849  CALL pair_potential_gal_copy(potparm_tmp%set(i)%gal, potparm_dest%set(i)%gal)
850  CALL pair_potential_gal21_copy(potparm_tmp%set(i)%gal21, potparm_dest%set(i)%gal21)
851  CALL pair_potential_tab_copy(potparm_tmp%set(i)%tab, potparm_dest%set(i)%tab)
852  END DO
853  CALL pair_potential_single_release(potparm_tmp)
854  END IF
855  ! Further check with main option with source and dest (already filled with few informations)
856  check = (potparm_dest%shell_type == potparm_source%shell_type) .AND. &
857  (potparm_dest%undef .EQV. potparm_source%undef) .AND. &
858  (potparm_dest%no_mb .EQV. potparm_source%no_mb) .AND. &
859  (potparm_dest%no_pp .EQV. potparm_source%no_pp) .AND. &
860  (potparm_dest%at1 == potparm_source%at1) .AND. &
861  (potparm_dest%at2 == potparm_source%at2) .AND. &
862  (potparm_dest%rcutsq == potparm_source%rcutsq)
863  cpassert(check)
864  ! Now copy the new pair_potential type
865  DO i = size_dest + 1, size_dest + size_source
866  j = i - size_dest
867  potparm_dest%type(i) = potparm_source%type(j)
868  potparm_dest%set(i)%rmin = potparm_source%set(j)%rmin
869  potparm_dest%set(i)%rmax = potparm_source%set(j)%rmax
870  CALL pair_potential_lj_copy(potparm_source%set(j)%lj, potparm_dest%set(i)%lj)
871  CALL pair_potential_williams_copy(potparm_source%set(j)%willis, potparm_dest%set(i)%willis)
872  CALL pair_potential_goodwin_copy(potparm_source%set(j)%goodwin, potparm_dest%set(i)%goodwin)
873  CALL pair_potential_eam_copy(potparm_source%set(j)%eam, potparm_dest%set(i)%eam)
874  CALL pair_potential_quip_copy(potparm_source%set(j)%quip, potparm_dest%set(i)%quip)
875  CALL pair_potential_nequip_copy(potparm_source%set(j)%nequip, potparm_dest%set(i)%nequip)
876  CALL pair_potential_allegro_copy(potparm_source%set(j)%allegro, potparm_dest%set(i)%allegro)
877  CALL pair_potential_deepmd_copy(potparm_source%set(j)%deepmd, potparm_dest%set(i)%deepmd)
878  CALL pair_potential_bmhft_copy(potparm_source%set(j)%ft, potparm_dest%set(i)%ft)
879  CALL pair_potential_bmhftd_copy(potparm_source%set(j)%ftd, potparm_dest%set(i)%ftd)
880  CALL pair_potential_ipbv_copy(potparm_source%set(j)%ipbv, potparm_dest%set(i)%ipbv)
881  CALL pair_potential_buck4r_copy(potparm_source%set(j)%buck4r, potparm_dest%set(i)%buck4r)
882  CALL pair_potential_buckmo_copy(potparm_source%set(j)%buckmo, potparm_dest%set(i)%buckmo)
883  CALL pair_potential_gp_copy(potparm_source%set(j)%gp, potparm_dest%set(i)%gp)
884  CALL pair_potential_tersoff_copy(potparm_source%set(j)%tersoff, potparm_dest%set(i)%tersoff)
885  CALL pair_potential_siepmann_copy(potparm_source%set(j)%siepmann, potparm_dest%set(i)%siepmann)
886  CALL pair_potential_gal_copy(potparm_source%set(j)%gal, potparm_dest%set(i)%gal)
887  CALL pair_potential_gal21_copy(potparm_source%set(j)%gal21, potparm_dest%set(i)%gal21)
888  CALL pair_potential_tab_copy(potparm_source%set(j)%tab, potparm_dest%set(i)%tab)
889  END DO
890  END SUBROUTINE pair_potential_single_add
891 
892 ! **************************************************************************************************
893 !> \brief Release Data-structure that constains potential parameters of a single pair
894 !> \param potparm ...
895 !> \author Teodoro Laino [Teo] 11.2005
896 ! **************************************************************************************************
897  SUBROUTINE pair_potential_single_release(potparm)
898  TYPE(pair_potential_single_type), POINTER :: potparm
899 
900  INTEGER :: i
901 
902  cpassert(ASSOCIATED(potparm))
903  CALL spline_data_p_release(potparm%pair_spline_data)
904  CALL spline_factor_release(potparm%spl_f)
905  DO i = 1, SIZE(potparm%type)
906  CALL pair_potential_ipbv_release(potparm%set(i)%ipbv)
907  CALL pair_potential_lj_release(potparm%set(i)%lj)
908  CALL pair_potential_bmhft_release(potparm%set(i)%ft)
909  CALL pair_potential_bmhftd_release(potparm%set(i)%ftd)
910  CALL pair_potential_williams_release(potparm%set(i)%willis)
911  CALL pair_potential_goodwin_release(potparm%set(i)%goodwin)
912  CALL pair_potential_eam_release(potparm%set(i)%eam)
913  CALL pair_potential_quip_release(potparm%set(i)%quip)
914  CALL pair_potential_nequip_release(potparm%set(i)%nequip)
915  CALL pair_potential_allegro_release(potparm%set(i)%allegro)
916  CALL pair_potential_deepmd_release(potparm%set(i)%deepmd)
917  CALL pair_potential_buck4r_release(potparm%set(i)%buck4r)
918  CALL pair_potential_buckmo_release(potparm%set(i)%buckmo)
919  CALL pair_potential_gp_release(potparm%set(i)%gp)
920  CALL pair_potential_tersoff_release(potparm%set(i)%tersoff)
921  CALL pair_potential_siepmann_release(potparm%set(i)%siepmann)
922  CALL pair_potential_gal_release(potparm%set(i)%gal)
923  CALL pair_potential_gal21_release(potparm%set(i)%gal21)
924  CALL pair_potential_tab_release(potparm%set(i)%tab)
925  END DO
926  DEALLOCATE (potparm%type)
927  DEALLOCATE (potparm%set)
928  DEALLOCATE (potparm)
929  END SUBROUTINE pair_potential_single_release
930 
931 ! **************************************************************************************************
932 !> \brief Data-structure that constains potential parameters
933 !> \param potparm ...
934 !> \param nkinds ...
935 !> \author unknown
936 ! **************************************************************************************************
937  SUBROUTINE pair_potential_pp_create(potparm, nkinds)
938  TYPE(pair_potential_pp_type), POINTER :: potparm
939  INTEGER, INTENT(IN) :: nkinds
940 
941  INTEGER :: i, j
942 
943  cpassert(.NOT. ASSOCIATED(potparm))
944  ALLOCATE (potparm)
945  ALLOCATE (potparm%pot(nkinds, nkinds))
946  DO i = 1, nkinds
947  DO j = 1, nkinds
948  NULLIFY (potparm%pot(i, j)%pot)
949  END DO
950  END DO
951  ! Use no-redundancy in the potential definition
952  DO i = 1, nkinds
953  DO j = i, nkinds
954  CALL pair_potential_single_create(potparm%pot(i, j)%pot)
955  potparm%pot(j, i)%pot => potparm%pot(i, j)%pot
956  END DO
957  END DO
958  END SUBROUTINE pair_potential_pp_create
959 
960 ! **************************************************************************************************
961 !> \brief Release Data-structure that constains potential parameters
962 !> \param potparm ...
963 !> \par History
964 !> Teodoro Laino [Teo] 11.2005 : Reorganizing the structures to optimize
965 !> memory management
966 !> \author unknown
967 ! **************************************************************************************************
968  SUBROUTINE pair_potential_pp_release(potparm)
969  TYPE(pair_potential_pp_type), POINTER :: potparm
970 
971  INTEGER :: i, j
972 
973  IF (ASSOCIATED(potparm)) THEN
974  IF (ASSOCIATED(potparm%pot)) THEN
975  DO i = 1, SIZE(potparm%pot, 1)
976  DO j = i, SIZE(potparm%pot, 2)
977  CALL pair_potential_single_release(potparm%pot(i, j)%pot)
978  NULLIFY (potparm%pot(j, i)%pot)
979  END DO
980  END DO
981  DEALLOCATE (potparm%pot)
982  END IF
983  DEALLOCATE (potparm)
984  END IF
985  NULLIFY (potparm)
986  END SUBROUTINE pair_potential_pp_release
987 
988 ! **************************************************************************************************
989 !> \brief Data-structure that constains potential parameters
990 !> \param potparm ...
991 !> \param ndim ...
992 !> \param ub ...
993 !> \param lb ...
994 !> \author unknown
995 ! **************************************************************************************************
996  SUBROUTINE pair_potential_p_create(potparm, ndim, ub, lb)
997  TYPE(pair_potential_p_type), POINTER :: potparm
998  INTEGER, INTENT(IN), OPTIONAL :: ndim, ub, lb
999 
1000  INTEGER :: i, loc_lb, loc_ub
1001 
1002  cpassert(.NOT. ASSOCIATED(potparm))
1003  ALLOCATE (potparm)
1004  IF (PRESENT(ndim)) THEN
1005  loc_lb = 1
1006  loc_ub = ndim
1007  ALLOCATE (potparm%pot(loc_lb:loc_ub))
1008  IF (PRESENT(lb) .OR. PRESENT(ub)) THEN
1009  cpabort("")
1010  END IF
1011  ELSE IF (PRESENT(lb) .AND. PRESENT(ub)) THEN
1012  loc_lb = lb
1013  loc_ub = ub
1014  ALLOCATE (potparm%pot(loc_lb:loc_ub))
1015  IF (PRESENT(ndim)) THEN
1016  cpabort("")
1017  END IF
1018  ELSE
1019  cpabort("")
1020  END IF
1021  DO i = loc_lb, loc_ub
1022  NULLIFY (potparm%pot(i)%pot)
1023  CALL pair_potential_single_create(potparm%pot(i)%pot)
1024  END DO
1025  END SUBROUTINE pair_potential_p_create
1026 
1027 ! **************************************************************************************************
1028 !> \brief Release Data-structure that constains potential parameters
1029 !> \param potparm ...
1030 !> \par History
1031 !> Teodoro Laino [Teo] 11.2005 : Reorganizing the structures to optimize
1032 !> memory management
1033 !> \author unknown
1034 ! **************************************************************************************************
1035  SUBROUTINE pair_potential_p_release(potparm)
1036  TYPE(pair_potential_p_type), POINTER :: potparm
1037 
1038  INTEGER :: i
1039 
1040  IF (ASSOCIATED(potparm)) THEN
1041  IF (ASSOCIATED(potparm%pot)) THEN
1042  DO i = 1, SIZE(potparm%pot)
1043  CALL pair_potential_single_release(potparm%pot(i)%pot)
1044  END DO
1045  DEALLOCATE (potparm%pot)
1046  END IF
1047  DEALLOCATE (potparm)
1048  END IF
1049  NULLIFY (potparm)
1050  END SUBROUTINE pair_potential_p_release
1051 
1052 ! **************************************************************************************************
1053 !> \brief Copy structures between two pair_potential_p_type
1054 !> \param source ...
1055 !> \param dest ...
1056 !> \param istart ...
1057 !> \param iend ...
1058 !> \author Teodoro Laino [Teo] 11.2005
1059 ! **************************************************************************************************
1060  SUBROUTINE pair_potential_p_copy(source, dest, istart, iend)
1061  TYPE(pair_potential_p_type), POINTER :: source, dest
1062  INTEGER, INTENT(IN), OPTIONAL :: istart, iend
1063 
1064  INTEGER :: i, l_end, l_start
1065 
1066  cpassert(ASSOCIATED(source))
1067  cpassert(ASSOCIATED(dest))
1068  l_start = lbound(source%pot, 1)
1069  l_end = ubound(source%pot, 1)
1070  IF (PRESENT(istart)) l_start = istart
1071  IF (PRESENT(iend)) l_end = iend
1072  DO i = l_start, l_end
1073  IF (.NOT. ASSOCIATED(source%pot(i)%pot)) &
1074  CALL pair_potential_single_create(source%pot(i)%pot)
1075  CALL pair_potential_single_copy(source%pot(i)%pot, dest%pot(i)%pot)
1076  END DO
1077  END SUBROUTINE pair_potential_p_copy
1078 
1079 ! **************************************************************************************************
1080 !> \brief Cleans the potential parameter type
1081 !> \param p ...
1082 !> \param lb1_new ...
1083 !> \param ub1_new ...
1084 !> \param lj ...
1085 !> \param lj_charmm ...
1086 !> \param williams ...
1087 !> \param goodwin ...
1088 !> \param eam ...
1089 !> \param quip ...
1090 !> \param nequip ...
1091 !> \param allegro ...
1092 !> \param bmhft ...
1093 !> \param bmhftd ...
1094 !> \param ipbv ...
1095 !> \param buck4r ...
1096 !> \param buckmo ...
1097 !> \param gp ...
1098 !> \param tersoff ...
1099 !> \param siepmann ...
1100 !> \param gal ...
1101 !> \param gal21 ...
1102 !> \param tab ...
1103 !> \param deepmd ...
1104 !> \author Teodoro Laino [Teo] 11.2005
1105 ! **************************************************************************************************
1106  SUBROUTINE pair_potential_reallocate(p, lb1_new, ub1_new, lj, lj_charmm, williams, goodwin, eam, &
1107  quip, nequip, allegro, bmhft, bmhftd, ipbv, buck4r, buckmo, &
1108  gp, tersoff, siepmann, gal, gal21, tab, deepmd)
1109  TYPE(pair_potential_p_type), POINTER :: p
1110  INTEGER, INTENT(IN) :: lb1_new, ub1_new
1111  LOGICAL, INTENT(IN), OPTIONAL :: lj, lj_charmm, williams, goodwin, eam, quip, nequip, &
1112  allegro, bmhft, bmhftd, ipbv, buck4r, buckmo, gp, tersoff, siepmann, gal, gal21, tab, &
1113  deepmd
1114 
1115  INTEGER :: i, ipot, lb1_old, std_dim, ub1_old
1116  LOGICAL :: check, lallegro, lbmhft, lbmhftd, lbuck4r, lbuckmo, ldeepmd, leam, lgal, lgal21, &
1117  lgoodwin, lgp, lipbv, llj, llj_charmm, lnequip, lquip, lsiepmann, ltab, ltersoff, &
1118  lwilliams
1119  TYPE(pair_potential_p_type), POINTER :: work
1120 
1121  NULLIFY (work)
1122  ipot = 0
1123  llj = .false.; IF (PRESENT(lj)) llj = lj
1124  llj_charmm = .false.; IF (PRESENT(lj_charmm)) llj_charmm = lj_charmm
1125  lwilliams = .false.; IF (PRESENT(williams)) lwilliams = williams
1126  lgoodwin = .false.; IF (PRESENT(goodwin)) lgoodwin = goodwin
1127  leam = .false.; IF (PRESENT(eam)) leam = eam
1128  lquip = .false.; IF (PRESENT(quip)) lquip = quip
1129  lnequip = .false.; IF (PRESENT(nequip)) lnequip = nequip
1130  lallegro = .false.; IF (PRESENT(allegro)) lallegro = allegro
1131  ldeepmd = .false.; IF (PRESENT(deepmd)) ldeepmd = deepmd
1132  lbmhft = .false.; IF (PRESENT(bmhft)) lbmhft = bmhft
1133  lbmhftd = .false.; IF (PRESENT(bmhftd)) lbmhftd = bmhftd
1134  lipbv = .false.; IF (PRESENT(ipbv)) lipbv = ipbv
1135  lbuck4r = .false.; IF (PRESENT(buck4r)) lbuck4r = buck4r
1136  lbuckmo = .false.; IF (PRESENT(buckmo)) lbuckmo = buckmo
1137  lgp = .false.; IF (PRESENT(gp)) lgp = gp
1138  ltersoff = .false.; IF (PRESENT(tersoff)) ltersoff = tersoff
1139  lsiepmann = .false.; IF (PRESENT(siepmann)) lsiepmann = siepmann
1140  lgal = .false.; IF (PRESENT(gal)) lgal = gal
1141  lgal21 = .false.; IF (PRESENT(gal21)) lgal21 = gal21
1142  ltab = .false.; IF (PRESENT(tab)) ltab = tab
1143 
1144  IF (llj) THEN
1145  ipot = lj_type
1146  check = .NOT. (llj_charmm .OR. lwilliams .OR. lgoodwin .OR. leam .OR. lquip .OR. lnequip .OR. lallegro &
1147  .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1148  .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd)
1149  cpassert(check)
1150  END IF
1151  IF (llj_charmm) THEN
1152  ipot = lj_charmm_type
1153  check = .NOT. (llj .OR. lwilliams .OR. lgoodwin .OR. leam .OR. lquip .OR. lnequip .OR. lallegro &
1154  .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1155  .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd)
1156  cpassert(check)
1157  END IF
1158  IF (lwilliams) THEN
1159  ipot = wl_type
1160  check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. leam .OR. lquip .OR. lnequip .OR. lallegro &
1161  .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1162  .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd)
1163  cpassert(check)
1164  END IF
1165  IF (lgoodwin) THEN
1166  ipot = gw_type
1167  check = .NOT. (llj .OR. llj_charmm .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip .OR. lallegro &
1168  .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1169  .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd)
1170  cpassert(check)
1171  END IF
1172  IF (leam) THEN
1173  ipot = ea_type
1174  check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. lquip .OR. lnequip .OR. lallegro &
1175  .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1176  .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd)
1177  cpassert(check)
1178  END IF
1179  IF (lquip) THEN
1180  ipot = quip_type
1181  check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip .OR. lallegro &
1182  .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1183  .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd)
1184  cpassert(check)
1185  END IF
1186  IF (lnequip) THEN
1187  ipot = nequip_type
1188  check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lallegro &
1189  .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1190  .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd)
1191  cpassert(check)
1192  END IF
1193  IF (lallegro) THEN
1194  ipot = allegro_type
1195  check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
1196  .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1197  .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd)
1198  cpassert(check)
1199  END IF
1200  IF (ldeepmd) THEN
1201  ipot = deepmd_type
1202  check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
1203  .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp &
1204  .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
1205  cpassert(check)
1206  END IF
1207  IF (lbmhft) THEN
1208  ipot = ft_type
1209  check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
1210  .OR. lallegro .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1211  .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd)
1212  cpassert(check)
1213  END IF
1214  IF (lbmhftd) THEN
1215  ipot = ftd_type
1216  check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
1217  .OR. lallegro .OR. lbmhft .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1218  .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd)
1219  cpassert(check)
1220  END IF
1221  IF (lipbv) THEN
1222  ipot = ip_type
1223  check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
1224  .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
1225  .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd)
1226  cpassert(check)
1227  END IF
1228  IF (lbuck4r) THEN
1229  ipot = b4_type
1230  check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
1231  .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuckmo .OR. lgp .OR. ltersoff &
1232  .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd)
1233  cpassert(check)
1234  END IF
1235  IF (lbuckmo) THEN
1236  ipot = bm_type
1237  check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
1238  .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. ltersoff &
1239  .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd)
1240  cpassert(check)
1241  END IF
1242  IF (ltersoff) THEN
1243  ipot = tersoff_type
1244  check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
1245  .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
1246  .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd)
1247  cpassert(check)
1248  END IF
1249  IF (lsiepmann) THEN
1250  ipot = siepmann_type
1251  check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
1252  .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
1253  .OR. ltersoff .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd)
1254  cpassert(check)
1255  END IF
1256  IF (lgal) THEN
1257  ipot = gal_type
1258  check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
1259  .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
1260  .OR. ltersoff .OR. lsiepmann .OR. lgal21 .OR. ltab .OR. ldeepmd)
1261  cpassert(check)
1262  END IF
1263  IF (lgal21) THEN
1264  ipot = gal21_type
1265  check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
1266  .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
1267  .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. ltab .OR. ldeepmd)
1268  cpassert(check)
1269  END IF
1270  IF (lgp) THEN
1271  ipot = gp_type
1272  check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
1273  .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgal21 .OR. lbuckmo &
1274  .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. ltab .OR. ldeepmd)
1275  cpassert(check)
1276  END IF
1277  IF (ltab) THEN
1278  ipot = tab_type
1279  check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
1280  .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lgal21 &
1281  .OR. lbuckmo .OR. ltersoff .OR. lsiepmann .OR. lgal)
1282  cpassert(check)
1283  END IF
1284 
1285  lb1_old = 0
1286  ub1_old = 0
1287  IF (ASSOCIATED(p)) THEN
1288  lb1_old = lbound(p%pot, 1)
1289  ub1_old = ubound(p%pot, 1)
1290  CALL pair_potential_p_create(work, lb=lb1_old, ub=ub1_old)
1291  CALL pair_potential_p_copy(p, work)
1292  CALL pair_potential_p_release(p)
1293  END IF
1294 
1295  CALL pair_potential_p_create(p, lb=lb1_new, ub=ub1_new)
1296  IF (ASSOCIATED(work)) THEN
1297  CALL pair_potential_p_copy(work, p, istart=lb1_old, iend=ub1_old)
1298  END IF
1299  std_dim = 1
1300  DO i = ub1_old + 1, ub1_new
1301  check = (SIZE(p%pot(i)%pot%type) == std_dim) .AND. (SIZE(p%pot(i)%pot%type) == std_dim)
1302  cpassert(check)
1303  p%pot(i)%pot%type = nn_type
1304  p%pot(i)%pot%shell_type = nosh_nosh
1305  p%pot(i)%pot%undef = .true.
1306  p%pot(i)%pot%no_mb = .false.
1307  p%pot(i)%pot%no_pp = .false.
1308  p%pot(i)%pot%at1 = 'NULL'
1309  p%pot(i)%pot%at2 = 'NULL'
1310  p%pot(i)%pot%set(std_dim)%rmin = not_initialized
1311  p%pot(i)%pot%set(std_dim)%rmax = not_initialized
1312  SELECT CASE (ipot)
1313  CASE (lj_type, lj_charmm_type)
1314  CALL pair_potential_lj_create(p%pot(i)%pot%set(std_dim)%lj)
1315  CASE (wl_type)
1316  CALL pair_potential_williams_create(p%pot(i)%pot%set(std_dim)%willis)
1317  CASE (gw_type)
1318  CALL pair_potential_goodwin_create(p%pot(i)%pot%set(std_dim)%goodwin)
1319  CASE (ea_type)
1320  CALL pair_potential_eam_create(p%pot(i)%pot%set(std_dim)%eam)
1321  CASE (quip_type)
1322  CALL pair_potential_quip_create(p%pot(i)%pot%set(std_dim)%quip)
1323  CASE (nequip_type)
1324  CALL pair_potential_nequip_create(p%pot(i)%pot%set(std_dim)%nequip)
1325  CASE (allegro_type)
1326  CALL pair_potential_allegro_create(p%pot(i)%pot%set(std_dim)%allegro)
1327  CASE (deepmd_type)
1328  CALL pair_potential_deepmd_create(p%pot(i)%pot%set(std_dim)%deepmd)
1329  CASE (ft_type)
1330  CALL pair_potential_bmhft_create(p%pot(i)%pot%set(std_dim)%ft)
1331  CASE (ftd_type)
1332  CALL pair_potential_bmhftd_create(p%pot(i)%pot%set(std_dim)%ftd)
1333  CASE (ip_type)
1334  CALL pair_potential_ipbv_create(p%pot(i)%pot%set(std_dim)%ipbv)
1335  CASE (b4_type)
1336  CALL pair_potential_buck4r_create(p%pot(i)%pot%set(std_dim)%buck4r)
1337  CASE (bm_type)
1338  CALL pair_potential_buckmo_create(p%pot(i)%pot%set(std_dim)%buckmo)
1339  CASE (gp_type)
1340  CALL pair_potential_gp_create(p%pot(i)%pot%set(std_dim)%gp)
1341  CASE (tersoff_type)
1342  CALL pair_potential_tersoff_create(p%pot(i)%pot%set(std_dim)%tersoff)
1343  CASE (siepmann_type)
1344  CALL pair_potential_siepmann_create(p%pot(i)%pot%set(std_dim)%siepmann)
1345  CASE (gal_type)
1346  CALL pair_potential_gal_create(p%pot(i)%pot%set(std_dim)%gal)
1347  CASE (gal21_type)
1348  CALL pair_potential_gal21_create(p%pot(i)%pot%set(std_dim)%gal21)
1349  CASE (tab_type)
1350  CALL pair_potential_tab_create(p%pot(i)%pot%set(std_dim)%tab)
1351  END SELECT
1352  NULLIFY (p%pot(i)%pot%spl_f)
1353  NULLIFY (p%pot(i)%pot%pair_spline_data)
1354  END DO
1355 
1356  IF (ASSOCIATED(work)) CALL pair_potential_p_release(work)
1357  END SUBROUTINE pair_potential_reallocate
1358 
1359 ! **************************************************************************************************
1360 !> \brief Creates the generic potential type
1361 !> \param gp ...
1362 !> \author Teodoro Laino [teo] 11.2005
1363 ! **************************************************************************************************
1364  SUBROUTINE pair_potential_gp_create(gp)
1365  TYPE(gp_pot_type), POINTER :: gp
1366 
1367  cpassert(.NOT. ASSOCIATED(gp))
1368  ALLOCATE (gp)
1369  NULLIFY (gp%parameters)
1370  NULLIFY (gp%values)
1371  CALL pair_potential_gp_clean(gp)
1372  END SUBROUTINE pair_potential_gp_create
1373 
1374 ! **************************************************************************************************
1375 !> \brief Copy two generic potential type
1376 !> \param gp_source ...
1377 !> \param gp_dest ...
1378 !> \author Teodoro Laino [teo] 11.2005
1379 ! **************************************************************************************************
1380  SUBROUTINE pair_potential_gp_copy(gp_source, gp_dest)
1381  TYPE(gp_pot_type), POINTER :: gp_source, gp_dest
1382 
1383  INTEGER :: idim
1384 
1385  IF (.NOT. ASSOCIATED(gp_source)) RETURN
1386  IF (ASSOCIATED(gp_dest)) CALL pair_potential_gp_release(gp_dest)
1387  CALL pair_potential_gp_create(gp_dest)
1388  gp_dest%myid = gp_source%myid
1389  gp_dest%potential = gp_source%potential
1390  gp_dest%variables = gp_source%variables
1391  IF (ASSOCIATED(gp_source%parameters)) THEN
1392  idim = SIZE(gp_source%parameters)
1393  ALLOCATE (gp_dest%parameters(idim))
1394  gp_dest%parameters = gp_source%parameters
1395  END IF
1396  IF (ASSOCIATED(gp_source%values)) THEN
1397  idim = SIZE(gp_source%values)
1398  ALLOCATE (gp_dest%values(idim))
1399  gp_dest%values = gp_source%values
1400  END IF
1401  END SUBROUTINE pair_potential_gp_copy
1402 
1403 ! **************************************************************************************************
1404 !> \brief Cleans the generic potential type
1405 !> \param gp ...
1406 !> \author Teodoro Laino [teo] 11.2005
1407 ! **************************************************************************************************
1408  SUBROUTINE pair_potential_gp_clean(gp)
1409  TYPE(gp_pot_type), POINTER :: gp
1410 
1411  IF (.NOT. ASSOCIATED(gp)) RETURN
1412  gp%myid = 0
1413  gp%potential = ""
1414  gp%variables = ""
1415  IF (ASSOCIATED(gp%values)) THEN
1416  DEALLOCATE (gp%values)
1417  END IF
1418  IF (ASSOCIATED(gp%parameters)) THEN
1419  DEALLOCATE (gp%parameters)
1420  END IF
1421  END SUBROUTINE pair_potential_gp_clean
1422 
1423 ! **************************************************************************************************
1424 !> \brief Destroys the generic potential type
1425 !> \param gp ...
1426 !> \author Teodoro Laino [teo] 11.2005
1427 ! **************************************************************************************************
1428  SUBROUTINE pair_potential_gp_release(gp)
1429  TYPE(gp_pot_type), POINTER :: gp
1430 
1431  IF (ASSOCIATED(gp)) THEN
1432  IF (ASSOCIATED(gp%parameters)) THEN
1433  DEALLOCATE (gp%parameters)
1434  END IF
1435  IF (ASSOCIATED(gp%values)) THEN
1436  DEALLOCATE (gp%values)
1437  END IF
1438  DEALLOCATE (gp)
1439  END IF
1440  NULLIFY (gp)
1441  END SUBROUTINE pair_potential_gp_release
1442 
1443 ! **************************************************************************************************
1444 !> \brief Cleans the LJ potential type
1445 !> \param lj ...
1446 !> \author Teodoro Laino [teo] 11.2005
1447 ! **************************************************************************************************
1448  SUBROUTINE pair_potential_lj_create(lj)
1449  TYPE(lj_pot_type), POINTER :: lj
1450 
1451  cpassert(.NOT. ASSOCIATED(lj))
1452  ALLOCATE (lj)
1453  CALL pair_potential_lj_clean(lj)
1454  END SUBROUTINE pair_potential_lj_create
1455 
1456 ! **************************************************************************************************
1457 !> \brief Copy two LJ potential type
1458 !> \param lj_source ...
1459 !> \param lj_dest ...
1460 !> \author Teodoro Laino [teo] 11.2005
1461 ! **************************************************************************************************
1462  SUBROUTINE pair_potential_lj_copy(lj_source, lj_dest)
1463  TYPE(lj_pot_type), POINTER :: lj_source, lj_dest
1464 
1465  IF (.NOT. ASSOCIATED(lj_source)) RETURN
1466  IF (ASSOCIATED(lj_dest)) CALL pair_potential_lj_release(lj_dest)
1467  CALL pair_potential_lj_create(lj_dest)
1468  lj_dest%epsilon = lj_source%epsilon
1469  lj_dest%sigma6 = lj_source%sigma6
1470  lj_dest%sigma12 = lj_source%sigma12
1471  END SUBROUTINE pair_potential_lj_copy
1472 
1473 ! **************************************************************************************************
1474 !> \brief Creates the LJ potential type
1475 !> \param lj ...
1476 !> \author Teodoro Laino [teo] 11.2005
1477 ! **************************************************************************************************
1478  SUBROUTINE pair_potential_lj_clean(lj)
1479  TYPE(lj_pot_type), POINTER :: lj
1480 
1481  IF (.NOT. ASSOCIATED(lj)) RETURN
1482  lj%epsilon = 0.0_dp
1483  lj%sigma6 = 0.0_dp
1484  lj%sigma12 = 0.0_dp
1485  END SUBROUTINE pair_potential_lj_clean
1486 
1487 ! **************************************************************************************************
1488 !> \brief Destroys the LJ potential type
1489 !> \param lj ...
1490 !> \author Teodoro Laino [teo] 11.2005
1491 ! **************************************************************************************************
1492  SUBROUTINE pair_potential_lj_release(lj)
1493  TYPE(lj_pot_type), POINTER :: lj
1494 
1495  IF (ASSOCIATED(lj)) THEN
1496  DEALLOCATE (lj)
1497  END IF
1498  NULLIFY (lj)
1499  END SUBROUTINE pair_potential_lj_release
1500 
1501 ! **************************************************************************************************
1502 !> \brief Creates the WILLIAMS potential type
1503 !> \param willis ...
1504 !> \author Teodoro Laino [teo] 11.2005
1505 ! **************************************************************************************************
1506  SUBROUTINE pair_potential_williams_create(willis)
1507  TYPE(williams_pot_type), POINTER :: willis
1508 
1509  cpassert(.NOT. ASSOCIATED(willis))
1510  ALLOCATE (willis)
1511  CALL pair_potential_williams_clean(willis)
1512  END SUBROUTINE pair_potential_williams_create
1513 
1514 ! **************************************************************************************************
1515 !> \brief Copy two WILLIAMS potential type
1516 !> \param willis_source ...
1517 !> \param willis_dest ...
1518 !> \author Teodoro Laino [teo] 11.2005
1519 ! **************************************************************************************************
1520  SUBROUTINE pair_potential_williams_copy(willis_source, willis_dest)
1521  TYPE(williams_pot_type), POINTER :: willis_source, willis_dest
1522 
1523  IF (.NOT. ASSOCIATED(willis_source)) RETURN
1524  IF (ASSOCIATED(willis_dest)) CALL pair_potential_williams_release(willis_dest)
1525  CALL pair_potential_williams_create(willis_dest)
1526  willis_dest%a = willis_source%a
1527  willis_dest%b = willis_source%b
1528  willis_dest%c = willis_source%c
1529  END SUBROUTINE pair_potential_williams_copy
1530 
1531 ! **************************************************************************************************
1532 !> \brief Creates the WILLIAMS potential type
1533 !> \param willis ...
1534 !> \author Teodoro Laino [teo] 11.2005
1535 ! **************************************************************************************************
1536  SUBROUTINE pair_potential_williams_clean(willis)
1537  TYPE(williams_pot_type), POINTER :: willis
1538 
1539  IF (.NOT. ASSOCIATED(willis)) RETURN
1540  willis%a = 0.0_dp
1541  willis%b = 0.0_dp
1542  willis%c = 0.0_dp
1543  END SUBROUTINE pair_potential_williams_clean
1544 
1545 ! **************************************************************************************************
1546 !> \brief Destroys the WILLIAMS potential type
1547 !> \param willis ...
1548 !> \author Teodoro Laino [teo] 11.2005
1549 ! **************************************************************************************************
1550  SUBROUTINE pair_potential_williams_release(willis)
1551  TYPE(williams_pot_type), POINTER :: willis
1552 
1553  IF (ASSOCIATED(willis)) THEN
1554  DEALLOCATE (willis)
1555  END IF
1556  NULLIFY (willis)
1557  END SUBROUTINE pair_potential_williams_release
1558 
1559 ! **************************************************************************************************
1560 !> \brief Creates the GOODWIN potential type
1561 !> \param goodwin ...
1562 !> \author Teodoro Laino [teo] 11.2005
1563 ! **************************************************************************************************
1564  SUBROUTINE pair_potential_goodwin_create(goodwin)
1565  TYPE(goodwin_pot_type), POINTER :: goodwin
1566 
1567  cpassert(.NOT. ASSOCIATED(goodwin))
1568  ALLOCATE (goodwin)
1569  CALL pair_potential_goodwin_clean(goodwin)
1570  END SUBROUTINE pair_potential_goodwin_create
1571 
1572 ! **************************************************************************************************
1573 !> \brief Copy two GOODWIN potential type
1574 !> \param goodwin_source ...
1575 !> \param goodwin_dest ...
1576 !> \author Teodoro Laino [teo] 11.2005
1577 ! **************************************************************************************************
1578  SUBROUTINE pair_potential_goodwin_copy(goodwin_source, goodwin_dest)
1579  TYPE(goodwin_pot_type), POINTER :: goodwin_source, goodwin_dest
1580 
1581  IF (.NOT. ASSOCIATED(goodwin_source)) RETURN
1582  IF (ASSOCIATED(goodwin_dest)) CALL pair_potential_goodwin_release(goodwin_dest)
1583  CALL pair_potential_goodwin_create(goodwin_dest)
1584  goodwin_dest%vr0 = goodwin_source%vr0
1585  goodwin_dest%d = goodwin_source%d
1586  goodwin_dest%dc = goodwin_source%dc
1587  goodwin_dest%m = goodwin_source%m
1588  goodwin_dest%mc = goodwin_source%mc
1589  END SUBROUTINE pair_potential_goodwin_copy
1590 
1591 ! **************************************************************************************************
1592 !> \brief Creates the GOODWIN potential type
1593 !> \param goodwin ...
1594 !> \author Teodoro Laino [teo] 11.2005
1595 ! **************************************************************************************************
1596  SUBROUTINE pair_potential_goodwin_clean(goodwin)
1597  TYPE(goodwin_pot_type), POINTER :: goodwin
1598 
1599  IF (.NOT. ASSOCIATED(goodwin)) RETURN
1600  goodwin%vr0 = 0.0_dp
1601  goodwin%d = 0.0_dp
1602  goodwin%dc = 0.0_dp
1603  goodwin%m = 0.0_dp
1604  goodwin%mc = 0.0_dp
1605  END SUBROUTINE pair_potential_goodwin_clean
1606 
1607 ! **************************************************************************************************
1608 !> \brief Destroys the GOODWIN potential type
1609 !> \param goodwin ...
1610 !> \author Teodoro Laino [teo] 11.2005
1611 ! **************************************************************************************************
1612  SUBROUTINE pair_potential_goodwin_release(goodwin)
1613  TYPE(goodwin_pot_type), POINTER :: goodwin
1614 
1615  IF (ASSOCIATED(goodwin)) THEN
1616  DEALLOCATE (goodwin)
1617  END IF
1618  NULLIFY (goodwin)
1619  END SUBROUTINE pair_potential_goodwin_release
1620 
1621 ! **************************************************************************************************
1622 !> \brief Creates the EAM potential type
1623 !> \param eam ...
1624 !> \author Teodoro Laino [teo] 11.2005
1625 ! **************************************************************************************************
1626  SUBROUTINE pair_potential_eam_create(eam)
1627  TYPE(eam_pot_type), POINTER :: eam
1628 
1629  cpassert(.NOT. ASSOCIATED(eam))
1630  ALLOCATE (eam)
1631  NULLIFY (eam%rho, eam%phi, eam%frho, eam%rhoval, eam%rval, &
1632  eam%rhop, eam%phip, eam%frhop)
1633  CALL pair_potential_eam_clean(eam)
1634  END SUBROUTINE pair_potential_eam_create
1635 
1636 ! **************************************************************************************************
1637 !> \brief Copy two EAM potential type
1638 !> \param eam_source ...
1639 !> \param eam_dest ...
1640 !> \author Teodoro Laino [teo] 11.2005
1641 ! **************************************************************************************************
1642  SUBROUTINE pair_potential_eam_copy(eam_source, eam_dest)
1643  TYPE(eam_pot_type), POINTER :: eam_source, eam_dest
1644 
1645  IF (.NOT. ASSOCIATED(eam_source)) RETURN
1646  IF (ASSOCIATED(eam_dest)) CALL pair_potential_eam_release(eam_dest)
1647  CALL pair_potential_eam_create(eam_dest)
1648  eam_dest%eam_file_name = eam_source%eam_file_name
1649  eam_dest%drar = eam_source%drar
1650  eam_dest%drhoar = eam_source%drhoar
1651  eam_dest%acutal = eam_source%acutal
1652  eam_dest%npoints = eam_source%npoints
1653  ! Allocate arrays with the proper size
1654  CALL reallocate(eam_dest%rho, 1, eam_dest%npoints)
1655  CALL reallocate(eam_dest%rhop, 1, eam_dest%npoints)
1656  CALL reallocate(eam_dest%phi, 1, eam_dest%npoints)
1657  CALL reallocate(eam_dest%phip, 1, eam_dest%npoints)
1658  CALL reallocate(eam_dest%frho, 1, eam_dest%npoints)
1659  CALL reallocate(eam_dest%frhop, 1, eam_dest%npoints)
1660  CALL reallocate(eam_dest%rval, 1, eam_dest%npoints)
1661  CALL reallocate(eam_dest%rhoval, 1, eam_dest%npoints)
1662  eam_dest%rho = eam_source%rho
1663  eam_dest%phi = eam_source%phi
1664  eam_dest%frho = eam_source%frho
1665  eam_dest%rhoval = eam_source%rhoval
1666  eam_dest%rval = eam_source%rval
1667  eam_dest%rhop = eam_source%rhop
1668  eam_dest%phip = eam_source%phip
1669  eam_dest%frhop = eam_source%frhop
1670  END SUBROUTINE pair_potential_eam_copy
1671 
1672 ! **************************************************************************************************
1673 !> \brief Creates the EAM potential type
1674 !> \param eam ...
1675 !> \author Teodoro Laino [teo] 11.2005
1676 ! **************************************************************************************************
1677  SUBROUTINE pair_potential_eam_clean(eam)
1678  TYPE(eam_pot_type), POINTER :: eam
1679 
1680  IF (.NOT. ASSOCIATED(eam)) RETURN
1681  eam%eam_file_name = 'NULL'
1682  eam%drar = 0.0_dp
1683  eam%drhoar = 0.0_dp
1684  eam%acutal = 0.0_dp
1685  eam%npoints = 0
1686  CALL reallocate(eam%rho, 1, eam%npoints)
1687  CALL reallocate(eam%rhop, 1, eam%npoints)
1688  CALL reallocate(eam%phi, 1, eam%npoints)
1689  CALL reallocate(eam%phip, 1, eam%npoints)
1690  CALL reallocate(eam%frho, 1, eam%npoints)
1691  CALL reallocate(eam%frhop, 1, eam%npoints)
1692  CALL reallocate(eam%rval, 1, eam%npoints)
1693  CALL reallocate(eam%rhoval, 1, eam%npoints)
1694  END SUBROUTINE pair_potential_eam_clean
1695 
1696 ! **************************************************************************************************
1697 !> \brief Destroys the EAM potential type
1698 !> \param eam ...
1699 !> \author Teodoro Laino [teo] 11.2005
1700 ! **************************************************************************************************
1701  SUBROUTINE pair_potential_eam_release(eam)
1702  TYPE(eam_pot_type), POINTER :: eam
1703 
1704  IF (ASSOCIATED(eam)) THEN
1705  IF (ASSOCIATED(eam%rho)) THEN
1706  DEALLOCATE (eam%rho)
1707  END IF
1708  IF (ASSOCIATED(eam%rhop)) THEN
1709  DEALLOCATE (eam%rhop)
1710  END IF
1711  IF (ASSOCIATED(eam%phi)) THEN
1712  DEALLOCATE (eam%phi)
1713  END IF
1714  IF (ASSOCIATED(eam%phip)) THEN
1715  DEALLOCATE (eam%phip)
1716  END IF
1717  IF (ASSOCIATED(eam%frho)) THEN
1718  DEALLOCATE (eam%frho)
1719  END IF
1720  IF (ASSOCIATED(eam%frhop)) THEN
1721  DEALLOCATE (eam%frhop)
1722  END IF
1723  IF (ASSOCIATED(eam%rval)) THEN
1724  DEALLOCATE (eam%rval)
1725  END IF
1726  IF (ASSOCIATED(eam%rhoval)) THEN
1727  DEALLOCATE (eam%rhoval)
1728  END IF
1729  DEALLOCATE (eam)
1730  END IF
1731  END SUBROUTINE pair_potential_eam_release
1732 
1733 ! **************************************************************************************************
1734 !> \brief Creates the DEEPMD potential type
1735 !> \param deepmd ...
1736 !> \author Yongbin Zhuang 07.2019
1737 ! **************************************************************************************************
1738  SUBROUTINE pair_potential_deepmd_create(deepmd)
1739  TYPE(deepmd_pot_type), POINTER :: deepmd
1740 
1741  cpassert(.NOT. ASSOCIATED(deepmd))
1742  ALLOCATE (deepmd)
1743  END SUBROUTINE pair_potential_deepmd_create
1744 
1745 ! **************************************************************************************************
1746 !> \brief Copy two DEEPMD potential type
1747 !> \param deepmd_source ...
1748 !> \param deepmd_dest ...
1749 !> \author Yongbin Zhuang 07.2019
1750 ! **************************************************************************************************
1751  SUBROUTINE pair_potential_deepmd_copy(deepmd_source, deepmd_dest)
1752  TYPE(deepmd_pot_type), POINTER :: deepmd_source, deepmd_dest
1753 
1754  IF (.NOT. ASSOCIATED(deepmd_source)) RETURN
1755  NULLIFY (deepmd_dest)
1756  IF (ASSOCIATED(deepmd_dest)) CALL pair_potential_deepmd_release(deepmd_dest)
1757  CALL pair_potential_deepmd_create(deepmd_dest)
1758  deepmd_dest = deepmd_source
1759  END SUBROUTINE pair_potential_deepmd_copy
1760 
1761 ! **************************************************************************************************
1762 !> \brief CLEAN the DEEPMD potential type
1763 !> \param deepmd ...
1764 !> \author Yongbin Zhuang 07.2019
1765 ! **************************************************************************************************
1766  SUBROUTINE pair_potential_deepmd_clean(deepmd)
1767  TYPE(deepmd_pot_type), POINTER :: deepmd
1768 
1769  IF (.NOT. ASSOCIATED(deepmd)) RETURN
1770  deepmd = deepmd_pot_type()
1771  END SUBROUTINE pair_potential_deepmd_clean
1772 
1773 ! **************************************************************************************************
1774 !> \brief Destroys the DEEPMD potential type
1775 !> \param deepmd ...
1776 !> \author Yongbin Zhuang 07.2019
1777 ! **************************************************************************************************
1778  SUBROUTINE pair_potential_deepmd_release(deepmd)
1779  TYPE(deepmd_pot_type), POINTER :: deepmd
1780 
1781  IF (ASSOCIATED(deepmd)) THEN
1782  DEALLOCATE (deepmd)
1783  END IF
1784  END SUBROUTINE pair_potential_deepmd_release
1785 
1786 ! **************************************************************************************************
1787 !> \brief Creates the QUIP potential type
1788 !> \param quip ...
1789 !> \author Teodoro Laino [teo] 11.2005
1790 ! **************************************************************************************************
1791  SUBROUTINE pair_potential_quip_create(quip)
1792  TYPE(quip_pot_type), POINTER :: quip
1793 
1794  cpassert(.NOT. ASSOCIATED(quip))
1795  ALLOCATE (quip)
1796  quip%quip_file_name = ""
1797  quip%init_args = ""
1798  quip%calc_args = ""
1799  CALL pair_potential_quip_clean(quip)
1800  END SUBROUTINE pair_potential_quip_create
1801 
1802 ! **************************************************************************************************
1803 !> \brief Copy two QUIP potential type
1804 !> \param quip_source ...
1805 !> \param quip_dest ...
1806 !> \author Teodoro Laino [teo] 11.2005
1807 ! **************************************************************************************************
1808  SUBROUTINE pair_potential_quip_copy(quip_source, quip_dest)
1809  TYPE(quip_pot_type), POINTER :: quip_source, quip_dest
1810 
1811  IF (.NOT. ASSOCIATED(quip_source)) RETURN
1812  IF (ASSOCIATED(quip_dest)) CALL pair_potential_quip_release(quip_dest)
1813  CALL pair_potential_quip_create(quip_dest)
1814  quip_dest%quip_file_name = quip_source%quip_file_name
1815  quip_dest%init_args = quip_source%init_args
1816  quip_dest%calc_args = quip_source%calc_args
1817  END SUBROUTINE pair_potential_quip_copy
1818 
1819 ! **************************************************************************************************
1820 !> \brief Creates the QUIP potential type
1821 !> \param quip ...
1822 !> \author Teodoro Laino [teo] 11.2005
1823 ! **************************************************************************************************
1824  SUBROUTINE pair_potential_quip_clean(quip)
1825  TYPE(quip_pot_type), POINTER :: quip
1826 
1827  IF (.NOT. ASSOCIATED(quip)) RETURN
1828  quip%quip_file_name = 'NULL'
1829  quip%init_args = ''
1830  quip%calc_args = ''
1831  END SUBROUTINE pair_potential_quip_clean
1832 
1833 ! **************************************************************************************************
1834 !> \brief Destroys the QUIP potential type
1835 !> \param quip ...
1836 !> \author Teodoro Laino [teo] 11.2005
1837 ! **************************************************************************************************
1838  SUBROUTINE pair_potential_quip_release(quip)
1839  TYPE(quip_pot_type), POINTER :: quip
1840 
1841  IF (ASSOCIATED(quip)) THEN
1842  DEALLOCATE (quip)
1843  END IF
1844  END SUBROUTINE pair_potential_quip_release
1845 
1846 ! **************************************************************************************************
1847 !> \brief Creates the NEQUIP potential type
1848 !> \param nequip ...
1849 !> \author Gabriele Tocci 2023
1850 ! **************************************************************************************************
1851  SUBROUTINE pair_potential_nequip_create(nequip)
1852  TYPE(nequip_pot_type), POINTER :: nequip
1853 
1854  cpassert(.NOT. ASSOCIATED(nequip))
1855  ALLOCATE (nequip)
1856  END SUBROUTINE pair_potential_nequip_create
1857 
1858 ! **************************************************************************************************
1859 !> \brief Copy two NEQUIP potential type
1860 !> \param nequip_source ...
1861 !> \param nequip_dest ...
1862 !> \author Gabriele Tocci 2023
1863 ! **************************************************************************************************
1864  SUBROUTINE pair_potential_nequip_copy(nequip_source, nequip_dest)
1865  TYPE(nequip_pot_type), POINTER :: nequip_source, nequip_dest
1866 
1867  IF (.NOT. ASSOCIATED(nequip_source)) RETURN
1868  IF (ASSOCIATED(nequip_dest)) CALL pair_potential_nequip_release(nequip_dest)
1869  CALL pair_potential_nequip_create(nequip_dest)
1870  nequip_dest = nequip_source
1871 
1872  END SUBROUTINE pair_potential_nequip_copy
1873 
1874 ! **************************************************************************************************
1875 !> \brief Creates the NEQUIP potential type
1876 !> \param nequip ...
1877 !> \author Gabriele Tocci 2023
1878 ! **************************************************************************************************
1879  SUBROUTINE pair_potential_nequip_clean(nequip)
1880  TYPE(nequip_pot_type), POINTER :: nequip
1881 
1882  IF (.NOT. ASSOCIATED(nequip)) RETURN
1883  nequip = nequip_pot_type()
1884 
1885  END SUBROUTINE pair_potential_nequip_clean
1886 
1887 ! **************************************************************************************************
1888 !> \brief Destroys the NEQUIP potential type
1889 !> \param nequip ...
1890 !> \author Gabriele Tocci 2023
1891 ! **************************************************************************************************
1892  SUBROUTINE pair_potential_nequip_release(nequip)
1893  TYPE(nequip_pot_type), POINTER :: nequip
1894 
1895  IF (ASSOCIATED(nequip)) THEN
1896  DEALLOCATE (nequip)
1897  END IF
1898  END SUBROUTINE pair_potential_nequip_release
1899 
1900 ! **************************************************************************************************
1901 !> \brief Creates the ALLEGRO potential type
1902 !> \param allegro ...
1903 !> \author Gabriele Tocci 2023
1904 ! **************************************************************************************************
1905  SUBROUTINE pair_potential_allegro_create(allegro)
1906  TYPE(allegro_pot_type), POINTER :: allegro
1907 
1908  cpassert(.NOT. ASSOCIATED(allegro))
1909  ALLOCATE (allegro)
1910  END SUBROUTINE pair_potential_allegro_create
1911 
1912 ! **************************************************************************************************
1913 !> \brief Copy two ALLEGRO potential type
1914 !> \param allegro_source ...
1915 !> \param allegro_dest ...
1916 !> \author Gabriele Tocci 2023
1917 ! **************************************************************************************************
1918  SUBROUTINE pair_potential_allegro_copy(allegro_source, allegro_dest)
1919  TYPE(allegro_pot_type), POINTER :: allegro_source, allegro_dest
1920 
1921  IF (.NOT. ASSOCIATED(allegro_source)) RETURN
1922  IF (ASSOCIATED(allegro_dest)) CALL pair_potential_allegro_release(allegro_dest)
1923  CALL pair_potential_allegro_create(allegro_dest)
1924  allegro_dest = allegro_source
1925  END SUBROUTINE pair_potential_allegro_copy
1926 
1927 ! **************************************************************************************************
1928 !> \brief Creates the ALLEGRO potential type
1929 !> \param allegro ...
1930 !> \author Gabriele Tocci 2023
1931 ! **************************************************************************************************
1932  SUBROUTINE pair_potential_allegro_clean(allegro)
1933  TYPE(allegro_pot_type), POINTER :: allegro
1934 
1935  IF (.NOT. ASSOCIATED(allegro)) RETURN
1936  allegro = allegro_pot_type()
1937 
1938  END SUBROUTINE pair_potential_allegro_clean
1939 
1940 ! **************************************************************************************************
1941 !> \brief Destroys the ALLEGRO potential type
1942 !> \param allegro ...
1943 !> \author Gabriele Tocci 2023
1944 ! **************************************************************************************************
1945  SUBROUTINE pair_potential_allegro_release(allegro)
1946  TYPE(allegro_pot_type), POINTER :: allegro
1947 
1948  IF (ASSOCIATED(allegro)) THEN
1949  DEALLOCATE (allegro)
1950  END IF
1951  END SUBROUTINE pair_potential_allegro_release
1952 
1953 ! **************************************************************************************************
1954 !> \brief Creates the BMHFT (TOSI-FUMI) potential type
1955 !> \param ft ...
1956 !> \author Teodoro Laino [teo] 11.2005
1957 ! **************************************************************************************************
1958  SUBROUTINE pair_potential_bmhft_create(ft)
1959  TYPE(ft_pot_type), POINTER :: ft
1960 
1961  cpassert(.NOT. ASSOCIATED(ft))
1962  ALLOCATE (ft)
1963  CALL pair_potential_bmhft_clean(ft)
1964  END SUBROUTINE pair_potential_bmhft_create
1965 
1966 ! **************************************************************************************************
1967 !> \brief Copy two BMHFT (TOSI-FUMI) potential type
1968 !> \param ft_source ...
1969 !> \param ft_dest ...
1970 !> \author Teodoro Laino [teo] 11.2005
1971 ! **************************************************************************************************
1972  SUBROUTINE pair_potential_bmhft_copy(ft_source, ft_dest)
1973  TYPE(ft_pot_type), POINTER :: ft_source, ft_dest
1974 
1975  IF (.NOT. ASSOCIATED(ft_source)) RETURN
1976  IF (ASSOCIATED(ft_dest)) CALL pair_potential_bmhft_release(ft_dest)
1977  CALL pair_potential_bmhft_create(ft_dest)
1978  ft_dest%A = ft_source%A
1979  ft_dest%B = ft_source%B
1980  ft_dest%C = ft_source%C
1981  ft_dest%D = ft_source%D
1982  END SUBROUTINE pair_potential_bmhft_copy
1983 
1984 ! **************************************************************************************************
1985 !> \brief Creates the BMHFT (TOSI-FUMI) potential type
1986 !> \param ft ...
1987 !> \author Teodoro Laino [teo] 11.2005
1988 ! **************************************************************************************************
1989  SUBROUTINE pair_potential_bmhft_clean(ft)
1990  TYPE(ft_pot_type), POINTER :: ft
1991 
1992  IF (.NOT. ASSOCIATED(ft)) RETURN
1993  ft%A = 0.0_dp
1994  ft%B = 0.0_dp
1995  ft%C = 0.0_dp
1996  ft%D = 0.0_dp
1997  END SUBROUTINE pair_potential_bmhft_clean
1998 
1999 ! **************************************************************************************************
2000 !> \brief Destroys the BMHFT potential type
2001 !> \param ft ...
2002 !> \author Teodoro Laino [teo] 11.2005
2003 ! **************************************************************************************************
2004  SUBROUTINE pair_potential_bmhft_release(ft)
2005  TYPE(ft_pot_type), POINTER :: ft
2006 
2007  IF (ASSOCIATED(ft)) THEN
2008  DEALLOCATE (ft)
2009  END IF
2010  NULLIFY (ft)
2011  END SUBROUTINE pair_potential_bmhft_release
2012 
2013 ! **************************************************************************************************
2014 !> \brief Creates the BMHFTD (damped TOSI-FUMI) potential type
2015 !> \param ftd ...
2016 !> \author Mathieu Salanne 05.2010
2017 ! **************************************************************************************************
2018  SUBROUTINE pair_potential_bmhftd_create(ftd)
2019  TYPE(ftd_pot_type), POINTER :: ftd
2020 
2021  cpassert(.NOT. ASSOCIATED(ftd))
2022  ALLOCATE (ftd)
2023  CALL pair_potential_bmhftd_clean(ftd)
2024  END SUBROUTINE pair_potential_bmhftd_create
2025 
2026 ! **************************************************************************************************
2027 !> \brief Copy two BMHFTD (Damped TOSI-FUMI) potential type
2028 !> \param ftd_source ...
2029 !> \param ftd_dest ...
2030 !> \author Mathieu Salanne 05.2010
2031 ! **************************************************************************************************
2032  SUBROUTINE pair_potential_bmhftd_copy(ftd_source, ftd_dest)
2033  TYPE(ftd_pot_type), POINTER :: ftd_source, ftd_dest
2034 
2035  IF (.NOT. ASSOCIATED(ftd_source)) RETURN
2036  IF (ASSOCIATED(ftd_dest)) CALL pair_potential_bmhftd_release(ftd_dest)
2037  CALL pair_potential_bmhftd_create(ftd_dest)
2038  ftd_dest%A = ftd_source%A
2039  ftd_dest%B = ftd_source%B
2040  ftd_dest%C = ftd_source%C
2041  ftd_dest%D = ftd_source%D
2042  ftd_dest%BD = ftd_source%BD
2043  END SUBROUTINE pair_potential_bmhftd_copy
2044 
2045 ! **************************************************************************************************
2046 !> \brief Cleans the BMHFTD (damped TOSI-FUMI) potential type
2047 !> \param ftd ...
2048 !> \author Mathieu Salanne
2049 ! **************************************************************************************************
2050  SUBROUTINE pair_potential_bmhftd_clean(ftd)
2051  TYPE(ftd_pot_type), POINTER :: ftd
2052 
2053  IF (.NOT. ASSOCIATED(ftd)) RETURN
2054  ftd%A = 0.0_dp
2055  ftd%B = 0.0_dp
2056  ftd%C = 0.0_dp
2057  ftd%D = 0.0_dp
2058  ftd%BD = 0.0_dp
2059  END SUBROUTINE pair_potential_bmhftd_clean
2060 
2061 ! **************************************************************************************************
2062 !> \brief Destroys the BMHFTD potential type
2063 !> \param ftd ...
2064 !> \author Mathieu Salanne 05.2010
2065 ! **************************************************************************************************
2066  SUBROUTINE pair_potential_bmhftd_release(ftd)
2067  TYPE(ftd_pot_type), POINTER :: ftd
2068 
2069  IF (ASSOCIATED(ftd)) THEN
2070  DEALLOCATE (ftd)
2071  END IF
2072  NULLIFY (ftd)
2073  END SUBROUTINE pair_potential_bmhftd_release
2074 
2075 ! **************************************************************************************************
2076 !> \brief Creates the IPBV potential type
2077 !> \param ipbv ...
2078 !> \author Teodoro Laino [teo] 11.2005
2079 ! **************************************************************************************************
2080  SUBROUTINE pair_potential_ipbv_create(ipbv)
2081  TYPE(ipbv_pot_type), POINTER :: ipbv
2082 
2083  cpassert(.NOT. ASSOCIATED(ipbv))
2084  ALLOCATE (ipbv)
2085  CALL pair_potential_ipbv_clean(ipbv)
2086  END SUBROUTINE pair_potential_ipbv_create
2087 
2088 ! **************************************************************************************************
2089 !> \brief Copy two IPBV potential type
2090 !> \param ipbv_source ...
2091 !> \param ipbv_dest ...
2092 !> \author Teodoro Laino [teo] 11.2005
2093 ! **************************************************************************************************
2094  SUBROUTINE pair_potential_ipbv_copy(ipbv_source, ipbv_dest)
2095  TYPE(ipbv_pot_type), POINTER :: ipbv_source, ipbv_dest
2096 
2097  IF (.NOT. ASSOCIATED(ipbv_source)) RETURN
2098  IF (ASSOCIATED(ipbv_dest)) CALL pair_potential_ipbv_release(ipbv_dest)
2099  CALL pair_potential_ipbv_create(ipbv_dest)
2100  ipbv_dest%a = ipbv_source%a
2101  ipbv_dest%rcore = ipbv_source%rcore
2102  ipbv_dest%b = ipbv_source%b
2103  ipbv_dest%m = ipbv_source%m
2104  END SUBROUTINE pair_potential_ipbv_copy
2105 
2106 ! **************************************************************************************************
2107 !> \brief Creates the IPBV potential type
2108 !> \param ipbv ...
2109 !> \author Teodoro Laino [teo] 11.2005
2110 ! **************************************************************************************************
2111  SUBROUTINE pair_potential_ipbv_clean(ipbv)
2112  TYPE(ipbv_pot_type), POINTER :: ipbv
2113 
2114  IF (.NOT. ASSOCIATED(ipbv)) RETURN
2115  ipbv%a = 0.0_dp
2116  ipbv%rcore = 0.0_dp
2117  ipbv%b = 0.0_dp
2118  ipbv%m = 0.0_dp
2119  END SUBROUTINE pair_potential_ipbv_clean
2120 
2121 ! **************************************************************************************************
2122 !> \brief Destroys the IPBV potential type
2123 !> \param ipbv ...
2124 !> \author Teodoro Laino [teo] 11.2005
2125 ! **************************************************************************************************
2126  SUBROUTINE pair_potential_ipbv_release(ipbv)
2127  TYPE(ipbv_pot_type), POINTER :: ipbv
2128 
2129  IF (ASSOCIATED(ipbv)) THEN
2130  DEALLOCATE (ipbv)
2131  END IF
2132  NULLIFY (ipbv)
2133  END SUBROUTINE pair_potential_ipbv_release
2134 
2135 ! **************************************************************************************************
2136 !> \brief Creates the Buckingham 4 ranges potential type
2137 !> \param buck4r ...
2138 !> \author MI 10.2006
2139 ! **************************************************************************************************
2140  SUBROUTINE pair_potential_buck4r_create(buck4r)
2141  TYPE(buck4ran_pot_type), POINTER :: buck4r
2142 
2143  cpassert(.NOT. ASSOCIATED(buck4r))
2144  ALLOCATE (buck4r)
2145  CALL pair_potential_buck4r_clean(buck4r)
2146  END SUBROUTINE pair_potential_buck4r_create
2147 
2148 ! **************************************************************************************************
2149 !> \brief Copy two Buckingham 4 ranges potential type
2150 !> \param buck4r_source ...
2151 !> \param buck4r_dest ...
2152 !> \author MI 10.2006
2153 ! **************************************************************************************************
2154  SUBROUTINE pair_potential_buck4r_copy(buck4r_source, buck4r_dest)
2155  TYPE(buck4ran_pot_type), POINTER :: buck4r_source, buck4r_dest
2156 
2157  IF (.NOT. ASSOCIATED(buck4r_source)) RETURN
2158  IF (ASSOCIATED(buck4r_dest)) CALL pair_potential_buck4r_release(buck4r_dest)
2159  CALL pair_potential_buck4r_create(buck4r_dest)
2160  buck4r_dest%a = buck4r_source%a
2161  buck4r_dest%b = buck4r_source%b
2162  buck4r_dest%c = buck4r_source%c
2163  buck4r_dest%r1 = buck4r_source%r1
2164  buck4r_dest%r2 = buck4r_source%r2
2165  buck4r_dest%r3 = buck4r_source%r3
2166  buck4r_dest%poly1 = buck4r_source%poly1
2167  buck4r_dest%poly2 = buck4r_source%poly2
2168  buck4r_dest%npoly1 = buck4r_source%npoly1
2169  buck4r_dest%npoly2 = buck4r_source%npoly2
2170  END SUBROUTINE pair_potential_buck4r_copy
2171 
2172 ! **************************************************************************************************
2173 !> \brief Creates the Buckingham 4 ranges potential type
2174 !> \param buck4r ...
2175 !> \author MI 10.2006
2176 ! **************************************************************************************************
2177  SUBROUTINE pair_potential_buck4r_clean(buck4r)
2178  TYPE(buck4ran_pot_type), POINTER :: buck4r
2179 
2180  IF (.NOT. ASSOCIATED(buck4r)) RETURN
2181  buck4r%a = 0.0_dp
2182  buck4r%b = 0.0_dp
2183  buck4r%c = 0.0_dp
2184  buck4r%r1 = 0.0_dp
2185  buck4r%r2 = 0.0_dp
2186  buck4r%r3 = 0.0_dp
2187  buck4r%poly1 = 0.0_dp
2188  buck4r%npoly1 = 0
2189  buck4r%poly2 = 0.0_dp
2190  buck4r%npoly2 = 0
2191  END SUBROUTINE pair_potential_buck4r_clean
2192 
2193 ! **************************************************************************************************
2194 !> \brief Destroys the Buckingham 4 ranges potential type
2195 !> \param buck4r ...
2196 !> \author MI 10.2006
2197 ! **************************************************************************************************
2198  SUBROUTINE pair_potential_buck4r_release(buck4r)
2199  TYPE(buck4ran_pot_type), POINTER :: buck4r
2200 
2201  IF (ASSOCIATED(buck4r)) THEN
2202  DEALLOCATE (buck4r)
2203  END IF
2204  NULLIFY (buck4r)
2205  END SUBROUTINE pair_potential_buck4r_release
2206 
2207 ! **************************************************************************************************
2208 !> \brief Creates the Buckingham plus Morse potential type
2209 !> \param buckmo ...
2210 !> \author MI 10.2006
2211 ! **************************************************************************************************
2212  SUBROUTINE pair_potential_buckmo_create(buckmo)
2213  TYPE(buckmorse_pot_type), POINTER :: buckmo
2214 
2215  cpassert(.NOT. ASSOCIATED(buckmo))
2216  ALLOCATE (buckmo)
2217  CALL pair_potential_buckmo_clean(buckmo)
2218  END SUBROUTINE pair_potential_buckmo_create
2219 
2220 ! **************************************************************************************************
2221 !> \brief Copy two Buckingham plus Morse potential type
2222 !> \param buckmo_source ...
2223 !> \param buckmo_dest ...
2224 !> \author MI 10.2006
2225 ! **************************************************************************************************
2226  SUBROUTINE pair_potential_buckmo_copy(buckmo_source, buckmo_dest)
2227  TYPE(buckmorse_pot_type), POINTER :: buckmo_source, buckmo_dest
2228 
2229  IF (.NOT. ASSOCIATED(buckmo_source)) RETURN
2230  IF (ASSOCIATED(buckmo_dest)) CALL pair_potential_buckmo_release(buckmo_dest)
2231  CALL pair_potential_buckmo_create(buckmo_dest)
2232  buckmo_dest%f0 = buckmo_source%f0
2233  buckmo_dest%a1 = buckmo_source%a1
2234  buckmo_dest%a2 = buckmo_source%a2
2235  buckmo_dest%b1 = buckmo_source%b1
2236  buckmo_dest%b2 = buckmo_source%b2
2237  buckmo_dest%c = buckmo_source%c
2238  buckmo_dest%d = buckmo_source%d
2239  buckmo_dest%r0 = buckmo_source%r0
2240  buckmo_dest%beta = buckmo_source%beta
2241  END SUBROUTINE pair_potential_buckmo_copy
2242 
2243 ! **************************************************************************************************
2244 !> \brief Creates the Buckingham plus Morse potential type
2245 !> \param buckmo ...
2246 !> \author MI 10.2006
2247 ! **************************************************************************************************
2248  SUBROUTINE pair_potential_buckmo_clean(buckmo)
2249  TYPE(buckmorse_pot_type), POINTER :: buckmo
2250 
2251  IF (.NOT. ASSOCIATED(buckmo)) RETURN
2252  buckmo%f0 = 0.0_dp
2253  buckmo%a1 = 0.0_dp
2254  buckmo%a2 = 0.0_dp
2255  buckmo%b1 = 0.0_dp
2256  buckmo%b2 = 0.0_dp
2257  buckmo%c = 0.0_dp
2258  buckmo%d = 0.0_dp
2259  buckmo%r0 = 0.0_dp
2260  buckmo%beta = 0.0_dp
2261  END SUBROUTINE pair_potential_buckmo_clean
2262 
2263 ! **************************************************************************************************
2264 !> \brief Destroys the Buckingham plus Morse potential type
2265 !> \param buckmo ...
2266 !> \author MI 10.2006
2267 ! **************************************************************************************************
2268  SUBROUTINE pair_potential_buckmo_release(buckmo)
2269  TYPE(buckmorse_pot_type), POINTER :: buckmo
2270 
2271  IF (ASSOCIATED(buckmo)) THEN
2272  DEALLOCATE (buckmo)
2273  END IF
2274  NULLIFY (buckmo)
2275  END SUBROUTINE pair_potential_buckmo_release
2276 
2277 ! **************************************************************************************************
2278 !> \brief Creates the Tersoff potential type
2279 !> (Tersoff, J. PRB 39(8), 5566, 1989)
2280 !> \param tersoff ...
2281 ! **************************************************************************************************
2282  SUBROUTINE pair_potential_tersoff_create(tersoff)
2283  TYPE(tersoff_pot_type), POINTER :: tersoff
2284 
2285  cpassert(.NOT. ASSOCIATED(tersoff))
2286  ALLOCATE (tersoff)
2287  CALL pair_potential_tersoff_clean(tersoff)
2288  END SUBROUTINE pair_potential_tersoff_create
2289 
2290 ! **************************************************************************************************
2291 !> \brief Copy two Tersoff potential type
2292 !> (Tersoff, J. PRB 39(8), 5566, 1989)
2293 !> \param tersoff_source ...
2294 !> \param tersoff_dest ...
2295 ! **************************************************************************************************
2296  SUBROUTINE pair_potential_tersoff_copy(tersoff_source, tersoff_dest)
2297  TYPE(tersoff_pot_type), POINTER :: tersoff_source, tersoff_dest
2298 
2299  IF (.NOT. ASSOCIATED(tersoff_source)) RETURN
2300  IF (ASSOCIATED(tersoff_dest)) CALL pair_potential_tersoff_release(tersoff_dest)
2301  CALL pair_potential_tersoff_create(tersoff_dest)
2302  tersoff_dest%A = tersoff_source%A
2303  tersoff_dest%B = tersoff_source%B
2304  tersoff_dest%lambda1 = tersoff_source%lambda1
2305  tersoff_dest%lambda2 = tersoff_source%lambda2
2306  tersoff_dest%alpha = tersoff_source%alpha
2307  tersoff_dest%beta = tersoff_source%beta
2308  tersoff_dest%n = tersoff_source%n
2309  tersoff_dest%c = tersoff_source%c
2310  tersoff_dest%d = tersoff_source%d
2311  tersoff_dest%h = tersoff_source%h
2312  tersoff_dest%lambda3 = tersoff_source%lambda3
2313  tersoff_dest%bigR = tersoff_source%bigR
2314  tersoff_dest%bigD = tersoff_source%bigD
2315  tersoff_dest%rcutsq = tersoff_source%rcutsq
2316  END SUBROUTINE pair_potential_tersoff_copy
2317 
2318 ! **************************************************************************************************
2319 !> \brief Creates the Tersoff potential type
2320 !> (Tersoff, J. PRB 39(8), 5566, 1989)
2321 !> \param tersoff ...
2322 ! **************************************************************************************************
2323  SUBROUTINE pair_potential_tersoff_clean(tersoff)
2324  TYPE(tersoff_pot_type), POINTER :: tersoff
2325 
2326  IF (.NOT. ASSOCIATED(tersoff)) RETURN
2327  tersoff%A = 0.0_dp
2328  tersoff%B = 0.0_dp
2329  tersoff%lambda1 = 0.0_dp
2330  tersoff%lambda2 = 0.0_dp
2331  tersoff%alpha = 0.0_dp
2332  tersoff%beta = 0.0_dp
2333  tersoff%n = 0.0_dp
2334  tersoff%c = 0.0_dp
2335  tersoff%d = 0.0_dp
2336  tersoff%h = 0.0_dp
2337  tersoff%lambda3 = 0.0_dp
2338  tersoff%bigR = 0.0_dp
2339  tersoff%bigD = 0.0_dp
2340  tersoff%rcutsq = 0.0_dp
2341  END SUBROUTINE pair_potential_tersoff_clean
2342 
2343 ! **************************************************************************************************
2344 !> \brief Destroys the Tersoff
2345 !> (Tersoff, J. PRB 39(8), 5566, 1989)
2346 !> \param tersoff ...
2347 ! **************************************************************************************************
2348  SUBROUTINE pair_potential_tersoff_release(tersoff)
2349  TYPE(tersoff_pot_type), POINTER :: tersoff
2350 
2351  IF (ASSOCIATED(tersoff)) THEN
2352  DEALLOCATE (tersoff)
2353  END IF
2354  NULLIFY (tersoff)
2355  END SUBROUTINE pair_potential_tersoff_release
2356 
2357 ! **************************************************************************************************
2358 !> \brief Creates the Siepmann-Sprik potential type
2359 !> (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995)
2360 !> \param siepmann ...
2361 ! **************************************************************************************************
2362  SUBROUTINE pair_potential_siepmann_create(siepmann)
2363  TYPE(siepmann_pot_type), POINTER :: siepmann
2364 
2365  cpassert(.NOT. ASSOCIATED(siepmann))
2366  ALLOCATE (siepmann)
2367  CALL pair_potential_siepmann_clean(siepmann)
2368  END SUBROUTINE pair_potential_siepmann_create
2369 ! **************************************************************************************************
2370 !> \brief Copy two Siepmann potential type
2371 !> (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995)
2372 !> \param siepmann_source ...
2373 !> \param siepmann_dest ...
2374 ! **************************************************************************************************
2375  SUBROUTINE pair_potential_siepmann_copy(siepmann_source, siepmann_dest)
2376  TYPE(siepmann_pot_type), POINTER :: siepmann_source, siepmann_dest
2377 
2378  IF (.NOT. ASSOCIATED(siepmann_source)) RETURN
2379  IF (ASSOCIATED(siepmann_dest)) CALL pair_potential_siepmann_release(siepmann_dest)
2380  CALL pair_potential_siepmann_create(siepmann_dest)
2381  siepmann_dest%B = siepmann_source%B
2382  siepmann_dest%D = siepmann_source%D
2383  siepmann_dest%E = siepmann_source%E
2384  siepmann_dest%F = siepmann_source%F
2385  siepmann_dest%beta = siepmann_source%beta
2386  siepmann_dest%rcutsq = siepmann_source%rcutsq
2387  siepmann_dest%allow_oh_formation = siepmann_source%allow_oh_formation
2388  siepmann_dest%allow_h3o_formation = siepmann_source%allow_h3o_formation
2389  siepmann_dest%allow_o_formation = siepmann_source%allow_o_formation
2390 
2391  END SUBROUTINE pair_potential_siepmann_copy
2392 
2393 ! **************************************************************************************************
2394 !> \brief Creates the Siepmann-Sprik potential type
2395 !> (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995)
2396 !> \param siepmann ...
2397 ! **************************************************************************************************
2398  SUBROUTINE pair_potential_siepmann_clean(siepmann)
2399  TYPE(siepmann_pot_type), POINTER :: siepmann
2400 
2401  IF (.NOT. ASSOCIATED(siepmann)) RETURN
2402  siepmann%B = 0.0_dp
2403  siepmann%D = 0.0_dp
2404  siepmann%E = 0.0_dp
2405  siepmann%F = 0.0_dp
2406  siepmann%beta = 0.0_dp
2407  siepmann%rcutsq = 0.0_dp
2408  siepmann%allow_oh_formation = .false.
2409  siepmann%allow_h3o_formation = .false.
2410  siepmann%allow_o_formation = .false.
2411 
2412  END SUBROUTINE pair_potential_siepmann_clean
2413 
2414 ! **************************************************************************************************
2415 !> \brief Destroys the Siepmann-Sprik potential
2416 !> (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995)
2417 !> \param siepmann ...
2418 ! **************************************************************************************************
2419  SUBROUTINE pair_potential_siepmann_release(siepmann)
2420  TYPE(siepmann_pot_type), POINTER :: siepmann
2421 
2422  IF (ASSOCIATED(siepmann)) THEN
2423  DEALLOCATE (siepmann)
2424  END IF
2425  NULLIFY (siepmann)
2426  END SUBROUTINE pair_potential_siepmann_release
2427 
2428 ! **************************************************************************************************
2429 !> \brief Creates the GAL19 potential type
2430 !> (??)
2431 !> \param gal ...
2432 ! **************************************************************************************************
2433  SUBROUTINE pair_potential_gal_create(gal)
2434  TYPE(gal_pot_type), POINTER :: gal
2435 
2436  cpassert(.NOT. ASSOCIATED(gal))
2437  ALLOCATE (gal)
2438  CALL pair_potential_gal_clean(gal)
2439  END SUBROUTINE pair_potential_gal_create
2440 
2441 ! **************************************************************************************************
2442 !> \brief Copy two GAL potential type
2443 !> (??)
2444 !> \param gal_source ...
2445 !> \param gal_dest ...
2446 ! **************************************************************************************************
2447  SUBROUTINE pair_potential_gal_copy(gal_source, gal_dest)
2448  TYPE(gal_pot_type), POINTER :: gal_source, gal_dest
2449 
2450  IF (.NOT. ASSOCIATED(gal_source)) RETURN
2451  IF (ASSOCIATED(gal_dest)) CALL pair_potential_gal_release(gal_dest)
2452  CALL pair_potential_gal_create(gal_dest)
2453  gal_dest%met1 = gal_source%met1
2454  gal_dest%met2 = gal_source%met2
2455  gal_dest%epsilon = gal_source%epsilon
2456  gal_dest%bxy = gal_source%bxy
2457  gal_dest%bz = gal_source%bz
2458  gal_dest%r1 = gal_source%r1
2459  gal_dest%r2 = gal_source%r2
2460  gal_dest%a1 = gal_source%a1
2461  gal_dest%a2 = gal_source%a2
2462  gal_dest%a3 = gal_source%a3
2463  gal_dest%a4 = gal_source%a4
2464  gal_dest%a = gal_source%a
2465  gal_dest%b = gal_source%b
2466  gal_dest%c = gal_source%c
2467  ALLOCATE (gal_dest%gcn(SIZE(gal_source%gcn)))
2468  gal_dest%gcn = gal_source%gcn
2469  gal_dest%express = gal_source%express
2470  gal_dest%rcutsq = gal_source%rcutsq
2471 
2472  END SUBROUTINE pair_potential_gal_copy
2473 
2474 ! **************************************************************************************************
2475 !> \brief Creates the GAL19 potential type
2476 !> (??)
2477 !> \param gal ...
2478 ! **************************************************************************************************
2479  SUBROUTINE pair_potential_gal_clean(gal)
2480  TYPE(gal_pot_type), POINTER :: gal
2481 
2482  IF (.NOT. ASSOCIATED(gal)) RETURN
2483  gal%epsilon = 0.0_dp
2484  gal%bxy = 0.0_dp
2485  gal%bz = 0.0_dp
2486  gal%r1 = 0.0_dp
2487  gal%r2 = 0.0_dp
2488  gal%a1 = 0.0_dp
2489  gal%a2 = 0.0_dp
2490  gal%a3 = 0.0_dp
2491  gal%a4 = 0.0_dp
2492  gal%a = 0.0_dp
2493  gal%b = 0.0_dp
2494  gal%c = 0.0_dp
2495  gal%rcutsq = 0.0_dp
2496  gal%express = .false.
2497 
2498  END SUBROUTINE pair_potential_gal_clean
2499 
2500 ! **************************************************************************************************
2501 !> \brief Destroys the GAL19 potential
2502 !> (??)
2503 !> \param gal ...
2504 ! **************************************************************************************************
2505  SUBROUTINE pair_potential_gal_release(gal)
2506  TYPE(gal_pot_type), POINTER :: gal
2507 
2508  IF (ASSOCIATED(gal)) THEN
2509  DEALLOCATE (gal%gcn)
2510  DEALLOCATE (gal)
2511  END IF
2512  NULLIFY (gal)
2513  END SUBROUTINE pair_potential_gal_release
2514 
2515 ! **************************************************************************************************
2516 !> \brief Creates the GAL21 potential type
2517 !> (??)
2518 !> \param gal21 ...
2519 ! **************************************************************************************************
2520  SUBROUTINE pair_potential_gal21_create(gal21)
2521  TYPE(gal21_pot_type), POINTER :: gal21
2522 
2523  cpassert(.NOT. ASSOCIATED(gal21))
2524  ALLOCATE (gal21)
2525  CALL pair_potential_gal21_clean(gal21)
2526  END SUBROUTINE pair_potential_gal21_create
2527 
2528 ! **************************************************************************************************
2529 !> \brief Copy two GAL21 potential type
2530 !> (??)
2531 !> \param gal21_source ...
2532 !> \param gal21_dest ...
2533 ! **************************************************************************************************
2534  SUBROUTINE pair_potential_gal21_copy(gal21_source, gal21_dest)
2535  TYPE(gal21_pot_type), POINTER :: gal21_source, gal21_dest
2536 
2537  IF (.NOT. ASSOCIATED(gal21_source)) RETURN
2538  IF (ASSOCIATED(gal21_dest)) CALL pair_potential_gal21_release(gal21_dest)
2539  CALL pair_potential_gal21_create(gal21_dest)
2540  gal21_dest%met1 = gal21_source%met1
2541  gal21_dest%met2 = gal21_source%met2
2542  gal21_dest%epsilon1 = gal21_source%epsilon1
2543  gal21_dest%epsilon2 = gal21_source%epsilon2
2544  gal21_dest%epsilon3 = gal21_source%epsilon3
2545  gal21_dest%bxy1 = gal21_source%bxy1
2546  gal21_dest%bxy2 = gal21_source%bxy2
2547  gal21_dest%bz1 = gal21_source%bz1
2548  gal21_dest%bz2 = gal21_source%bz2
2549  gal21_dest%r1 = gal21_source%r1
2550  gal21_dest%r2 = gal21_source%r2
2551  gal21_dest%a11 = gal21_source%a11
2552  gal21_dest%a12 = gal21_source%a12
2553  gal21_dest%a13 = gal21_source%a13
2554  gal21_dest%a21 = gal21_source%a21
2555  gal21_dest%a22 = gal21_source%a22
2556  gal21_dest%a23 = gal21_source%a23
2557  gal21_dest%a31 = gal21_source%a31
2558  gal21_dest%a32 = gal21_source%a32
2559  gal21_dest%a33 = gal21_source%a33
2560  gal21_dest%a41 = gal21_source%a41
2561  gal21_dest%a42 = gal21_source%a42
2562  gal21_dest%a43 = gal21_source%a43
2563  gal21_dest%AO1 = gal21_source%AO1
2564  gal21_dest%AO2 = gal21_source%AO2
2565  gal21_dest%BO1 = gal21_source%BO1
2566  gal21_dest%BO2 = gal21_source%BO2
2567  gal21_dest%c = gal21_source%c
2568  gal21_dest%AH1 = gal21_source%AH1
2569  gal21_dest%AH2 = gal21_source%AH2
2570  gal21_dest%BH1 = gal21_source%BH1
2571  gal21_dest%BH2 = gal21_source%BH2
2572  ALLOCATE (gal21_dest%gcn(SIZE(gal21_source%gcn)))
2573  gal21_dest%gcn = gal21_source%gcn
2574  gal21_dest%express = gal21_source%express
2575  gal21_dest%rcutsq = gal21_source%rcutsq
2576 
2577  END SUBROUTINE pair_potential_gal21_copy
2578 
2579 ! **************************************************************************************************
2580 !> \brief Creates the GAL21 potential type
2581 !> (??)
2582 !> \param gal21 ...
2583 ! **************************************************************************************************
2584  SUBROUTINE pair_potential_gal21_clean(gal21)
2585  TYPE(gal21_pot_type), POINTER :: gal21
2586 
2587  IF (.NOT. ASSOCIATED(gal21)) RETURN
2588  gal21%epsilon1 = 0.0_dp
2589  gal21%epsilon2 = 0.0_dp
2590  gal21%epsilon3 = 0.0_dp
2591  gal21%bxy1 = 0.0_dp
2592  gal21%bxy2 = 0.0_dp
2593  gal21%bz1 = 0.0_dp
2594  gal21%bz2 = 0.0_dp
2595  gal21%r1 = 0.0_dp
2596  gal21%r2 = 0.0_dp
2597  gal21%a11 = 0.0_dp
2598  gal21%a12 = 0.0_dp
2599  gal21%a13 = 0.0_dp
2600  gal21%a21 = 0.0_dp
2601  gal21%a22 = 0.0_dp
2602  gal21%a23 = 0.0_dp
2603  gal21%a31 = 0.0_dp
2604  gal21%a32 = 0.0_dp
2605  gal21%a33 = 0.0_dp
2606  gal21%a41 = 0.0_dp
2607  gal21%a42 = 0.0_dp
2608  gal21%a43 = 0.0_dp
2609  gal21%AO1 = 0.0_dp
2610  gal21%AO2 = 0.0_dp
2611  gal21%BO1 = 0.0_dp
2612  gal21%BO2 = 0.0_dp
2613  gal21%c = 0.0_dp
2614  gal21%AH1 = 0.0_dp
2615  gal21%AH2 = 0.0_dp
2616  gal21%BH1 = 0.0_dp
2617  gal21%BH2 = 0.0_dp
2618  gal21%rcutsq = 0.0_dp
2619  gal21%express = .false.
2620 
2621  END SUBROUTINE pair_potential_gal21_clean
2622 
2623 ! **************************************************************************************************
2624 !> \brief Destroys the GAL21 potential
2625 !> (??)
2626 !> \param gal21 ...
2627 ! **************************************************************************************************
2628  SUBROUTINE pair_potential_gal21_release(gal21)
2629  TYPE(gal21_pot_type), POINTER :: gal21
2630 
2631  IF (ASSOCIATED(gal21)) THEN
2632  DEALLOCATE (gal21%gcn)
2633  DEALLOCATE (gal21)
2634  END IF
2635  NULLIFY (gal21)
2636  END SUBROUTINE pair_potential_gal21_release
2637 
2638 ! **************************************************************************************************
2639 !> \brief Creates the TABPOT potential type
2640 !> \param tab ...
2641 !> \author Alex Mironenko, Da Teng 2019-2022
2642 ! **************************************************************************************************
2643  SUBROUTINE pair_potential_tab_create(tab)
2644  TYPE(tab_pot_type), POINTER :: tab
2645 
2646  cpassert(.NOT. ASSOCIATED(tab))
2647  ALLOCATE (tab)
2648  NULLIFY (tab%r, tab%e, tab%f)
2649  CALL pair_potential_tab_clean(tab)
2650  END SUBROUTINE pair_potential_tab_create
2651 
2652 ! **************************************************************************************************
2653 !> \brief Copy two TABPOT potential type
2654 !> \param tab_source ...
2655 !> \param tab_dest ...
2656 ! **************************************************************************************************
2657  SUBROUTINE pair_potential_tab_copy(tab_source, tab_dest)
2658  TYPE(tab_pot_type), POINTER :: tab_source, tab_dest
2659 
2660  IF (.NOT. ASSOCIATED(tab_source)) RETURN
2661  IF (ASSOCIATED(tab_dest)) CALL pair_potential_tab_release(tab_dest)
2662  CALL pair_potential_tab_create(tab_dest)
2663  tab_dest%tabpot_file_name = tab_source%tabpot_file_name
2664  tab_dest%dr = tab_source%dr
2665  tab_dest%rcut = tab_source%rcut
2666  tab_dest%npoints = tab_source%npoints
2667  tab_dest%index = tab_source%index
2668  ! Allocate arrays with the proper size
2669  CALL reallocate(tab_dest%r, 1, tab_dest%npoints)
2670  CALL reallocate(tab_dest%e, 1, tab_dest%npoints)
2671  CALL reallocate(tab_dest%f, 1, tab_dest%npoints)
2672  tab_dest%r = tab_source%r
2673  tab_dest%e = tab_source%e
2674  tab_dest%f = tab_source%f
2675  END SUBROUTINE pair_potential_tab_copy
2676 
2677 ! **************************************************************************************************
2678 !> \brief Creates the TABPOT potential type
2679 !> \param tab ...
2680 ! **************************************************************************************************
2681  SUBROUTINE pair_potential_tab_clean(tab)
2682  TYPE(tab_pot_type), POINTER :: tab
2683 
2684  IF (.NOT. ASSOCIATED(tab)) RETURN
2685  tab%tabpot_file_name = 'NULL'
2686  tab%dr = 0.0_dp
2687  tab%rcut = 0.0_dp
2688  tab%npoints = 0
2689  tab%index = 0
2690  CALL reallocate(tab%r, 1, tab%npoints)
2691  CALL reallocate(tab%e, 1, tab%npoints)
2692  CALL reallocate(tab%f, 1, tab%npoints)
2693 
2694  END SUBROUTINE pair_potential_tab_clean
2695 
2696 ! **************************************************************************************************
2697 !> \brief Destroys the TABPOT potential type
2698 !> \param tab ...
2699 ! **************************************************************************************************
2700  SUBROUTINE pair_potential_tab_release(tab)
2701  TYPE(tab_pot_type), POINTER :: tab
2702 
2703  IF (ASSOCIATED(tab)) THEN
2704  IF (ASSOCIATED(tab%r)) THEN
2705  DEALLOCATE (tab%r)
2706  END IF
2707  IF (ASSOCIATED(tab%e)) THEN
2708  DEALLOCATE (tab%e)
2709  END IF
2710  IF (ASSOCIATED(tab%f)) THEN
2711  DEALLOCATE (tab%f)
2712  END IF
2713  DEALLOCATE (tab)
2714  END IF
2715  END SUBROUTINE pair_potential_tab_release
2716 
2717 END MODULE pair_potential_types
2718 
kinds
Defines the basic variable types.
Definition: kinds.F:23
kinds::dp
integer, parameter, public dp
Definition: kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition: kinds.F:57
kinds::default_path_length
integer, parameter, public default_path_length
Definition: kinds.F:58
memory_utilities
Utility routines for the memory handling.
Definition: memory_utilities.F:14
pair_potential_types
Definition: pair_potential_types.F:14
pair_potential_types::sh_sh
integer, parameter, public sh_sh
Definition: pair_potential_types.F:81
pair_potential_types::nosh_nosh
integer, parameter, public nosh_nosh
Definition: pair_potential_types.F:81
pair_potential_types::list_pot
integer, dimension(21), parameter, public list_pot
Definition: pair_potential_types.F:58
pair_potential_types::lj_charmm_type
integer, parameter, public lj_charmm_type
Definition: pair_potential_types.F:35
pair_potential_types::allegro_type
integer, parameter, public allegro_type
Definition: pair_potential_types.F:35
pair_potential_types::bm_type
integer, parameter, public bm_type
Definition: pair_potential_types.F:35
pair_potential_types::gal_type
integer, parameter, public gal_type
Definition: pair_potential_types.F:35
pair_potential_types::pair_potential_pp_release
subroutine, public pair_potential_pp_release(potparm)
Release Data-structure that constains potential parameters.
Definition: pair_potential_types.F:969
pair_potential_types::nequip_type
integer, parameter, public nequip_type
Definition: pair_potential_types.F:35
pair_potential_types::wl_type
integer, parameter, public wl_type
Definition: pair_potential_types.F:35
pair_potential_types::ft_type
integer, parameter, public ft_type
Definition: pair_potential_types.F:35
pair_potential_types::tab_type
integer, parameter, public tab_type
Definition: pair_potential_types.F:35
pair_potential_types::ftd_type
integer, parameter, public ftd_type
Definition: pair_potential_types.F:35
pair_potential_types::ip_type
integer, parameter, public ip_type
Definition: pair_potential_types.F:35
pair_potential_types::pair_potential_p_release
subroutine, public pair_potential_p_release(potparm)
Release Data-structure that constains potential parameters.
Definition: pair_potential_types.F:1036
pair_potential_types::lj_type
integer, parameter, public lj_type
Definition: pair_potential_types.F:35
pair_potential_types::deepmd_type
integer, parameter, public deepmd_type
Definition: pair_potential_types.F:35
pair_potential_types::pair_potential_single_copy
subroutine, public pair_potential_single_copy(potparm_source, potparm_dest)
Copy two potential parameter type.
Definition: pair_potential_types.F:700
pair_potential_types::nn_type
integer, parameter, public nn_type
Definition: pair_potential_types.F:35
pair_potential_types::multi_type
integer, parameter, public multi_type
Definition: pair_potential_types.F:35
pair_potential_types::quip_type
integer, parameter, public quip_type
Definition: pair_potential_types.F:35
pair_potential_types::gp_type
integer, parameter, public gp_type
Definition: pair_potential_types.F:35
pair_potential_types::pair_potential_single_add
subroutine, public pair_potential_single_add(potparm_source, potparm_dest)
Add potential parameter type to an existing potential parameter type Used in case of multiple_potenti...
Definition: pair_potential_types.F:759
pair_potential_types::siepmann_type
integer, parameter, public siepmann_type
Definition: pair_potential_types.F:35
pair_potential_types::nosh_sh
integer, parameter, public nosh_sh
Definition: pair_potential_types.F:81
pair_potential_types::pair_potential_single_clean
subroutine, public pair_potential_single_clean(potparm)
Cleans the potential parameter type.
Definition: pair_potential_types.F:651
pair_potential_types::pair_potential_lj_create
subroutine, public pair_potential_lj_create(lj)
Cleans the LJ potential type.
Definition: pair_potential_types.F:1449
pair_potential_types::do_potential_single_allocation
integer, dimension(2), parameter, public do_potential_single_allocation
Definition: pair_potential_types.F:89
pair_potential_types::compare_pot
subroutine, public compare_pot(pot1, pot2, compare)
compare two different potentials
Definition: pair_potential_types.F:426
pair_potential_types::gw_type
integer, parameter, public gw_type
Definition: pair_potential_types.F:35
pair_potential_types::pair_potential_reallocate
subroutine, public pair_potential_reallocate(p, lb1_new, ub1_new, lj, lj_charmm, williams, goodwin, eam, quip, nequip, allegro, bmhft, bmhftd, ipbv, buck4r, buckmo, gp, tersoff, siepmann, gal, gal21, tab, deepmd)
Cleans the potential parameter type.
Definition: pair_potential_types.F:1109
pair_potential_types::not_initialized
real(kind=dp), parameter, public not_initialized
Definition: pair_potential_types.F:88
pair_potential_types::pair_potential_pp_create
subroutine, public pair_potential_pp_create(potparm, nkinds)
Data-structure that constains potential parameters.
Definition: pair_potential_types.F:938
pair_potential_types::list_sh_type
integer, dimension(3), parameter, public list_sh_type
Definition: pair_potential_types.F:85
pair_potential_types::no_potential_single_allocation
integer, dimension(2), parameter, public no_potential_single_allocation
Definition: pair_potential_types.F:90
pair_potential_types::b4_type
integer, parameter, public b4_type
Definition: pair_potential_types.F:35
pair_potential_types::gal21_type
integer, parameter, public gal21_type
Definition: pair_potential_types.F:35
pair_potential_types::potential_single_allocation
integer, dimension(2), public potential_single_allocation
Definition: pair_potential_types.F:91
pair_potential_types::ea_type
integer, parameter, public ea_type
Definition: pair_potential_types.F:35
pair_potential_types::tersoff_type
integer, parameter, public tersoff_type
Definition: pair_potential_types.F:35
splines_types
routines for handling splines_types
Definition: splines_types.F:14
splines_types::spline_data_p_copy
subroutine, public spline_data_p_copy(spl_p_source, spl_p_dest)
Copy Data-structure of spline_data_p_type.
Definition: splines_types.F:229
splines_types::spline_factor_release
subroutine, public spline_factor_release(spline_factor)
releases spline_factor
Definition: splines_types.F:301
splines_types::spline_data_p_release
subroutine, public spline_data_p_release(spl_p)
releases spline_data_p
Definition: splines_types.F:129
splines_types::spline_factor_copy
subroutine, public spline_factor_copy(spline_factor_source, spline_factor_dest)
releases spline_factor
Definition: splines_types.F:344