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qmmm_types_low.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 !> 05.2004 created [fawzi]
11 !> \author Fawzi Mohamed
12 ! **************************************************************************************************
13 MODULE qmmm_types_low
14  USE cp_eri_mme_interface, ONLY: cp_eri_mme_finalize,&
15  cp_eri_mme_param
16  USE ewald_environment_types, ONLY: ewald_env_release,&
17  ewald_environment_type
18  USE ewald_pw_types, ONLY: ewald_pw_release,&
19  ewald_pw_type
20  USE force_field_types, ONLY: deallocate_inp_info,&
21  init_inp_info,&
22  input_info_type
23  USE input_constants, ONLY: do_eri_mme,&
24  do_qmmm_none
25  USE kinds, ONLY: dp
26  USE particle_types, ONLY: allocate_particle_set,&
27  deallocate_particle_set,&
28  particle_type
29  USE pw_grid_types, ONLY: pw_grid_type
30  USE pw_grids, ONLY: pw_grid_release
31  USE pw_pool_types, ONLY: pw_pool_p_type,&
32  pw_pool_release,&
33  pw_pool_type,&
34  pw_pools_dealloc
35  USE pw_types, ONLY: pw_r3d_rs_type
36  USE qmmm_gaussian_types, ONLY: qmmm_gaussian_p_type
37 #include "./base/base_uses.f90"
38 
39  IMPLICIT NONE
40  PRIVATE
41 
42  LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
43  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qmmm_types_low'
44  INTEGER, PARAMETER, PUBLIC :: force_mixing_label_none = -1, &
45  force_mixing_label_qm_core_list = 10, &
46  force_mixing_label_qm_core = 9, &
47  force_mixing_label_qm_dynamics_list = 8, &
48  force_mixing_label_qm_dynamics = 7, &
49  force_mixing_label_buffer_list = 6, &
50  force_mixing_label_buffer = 5, &
51  force_mixing_label_termination = 4
52 
53  PUBLIC :: qmmm_env_qm_type, qmmm_pot_type, qmmm_pot_p_type
54  PUBLIC :: qmmm_env_qm_release, qmmm_env_qm_create
55  PUBLIC :: qmmm_env_mm_type, qmmm_env_mm_create, qmmm_env_mm_release
56  PUBLIC :: qmmm_imomm_link_type, qmmm_links_type
57  PUBLIC :: add_set_type, add_set_release, create_add_set_type
58  PUBLIC :: add_shell_type, create_add_shell_type
59  PUBLIC :: qmmm_per_pot_type, qmmm_per_pot_p_type
60 
61 ! **************************************************************************************************
62 !> \brief variables needed for QM/MM calculation in QM section
63 !> \par History
64 !> 05.2004 created [fawzi]
65 !> \author Fawzi Mohamed
66 !> Teodoro Laino
67 ! **************************************************************************************************
68  TYPE gridlevel_info_type
69  INTEGER :: auxbas_grid
70  INTEGER :: coarser_grid
71  END TYPE gridlevel_info_type
72 
73 ! **************************************************************************************************
74 !> \brief Real Space Potential
75 ! **************************************************************************************************
76  TYPE qmmm_pot_type
77  REAL(kind=dp), DIMENSION(:, :), POINTER :: pot0_2
78  REAL(kind=dp) :: rmax, rmin, dx, rc
79  INTEGER :: npts
80  INTEGER, DIMENSION(:), POINTER :: mm_atom_index
81  END TYPE qmmm_pot_type
82 
83  TYPE qmmm_pot_p_type
84  TYPE(qmmm_pot_type), POINTER :: pot
85  END TYPE qmmm_pot_p_type
86 
87 ! **************************************************************************************************
88 !> \brief Periodic Potential
89 ! **************************************************************************************************
90  TYPE qmmm_per_pot_type
91  REAL(kind=dp), DIMENSION(:), POINTER :: lg, gx, gy, gz
92  REAL(kind=dp) :: gmax, fac(3)
93  INTEGER :: kmax(3), n_rep_real(3)
94  INTEGER, DIMENSION(:), POINTER :: mm_atom_index
95  TYPE(pw_pool_type), POINTER :: pw_pool
96  TYPE(pw_grid_type), POINTER :: pw_grid
97  TYPE(pw_r3d_rs_type), POINTER :: tablr
98  END TYPE qmmm_per_pot_type
99 
100  TYPE qmmm_per_pot_p_type
101  TYPE(qmmm_per_pot_type), POINTER :: pot
102  END TYPE qmmm_per_pot_p_type
103 
104 ! **************************************************************************************************
105 !> \brief LINKs IMOMM
106 ! **************************************************************************************************
107  TYPE qmmm_imomm_link_type
108  INTEGER :: qm_index, mm_index
109  REAL(kind=dp) :: alpha
110  END TYPE qmmm_imomm_link_type
111 
112  TYPE qmmm_imomm_link_p_type
113  TYPE(qmmm_imomm_link_type), POINTER :: link
114  END TYPE qmmm_imomm_link_p_type
115 
116 ! **************************************************************************************************
117 !> \brief LINKs PSEUDO
118 ! **************************************************************************************************
119  TYPE qmmm_pseudo_link_type
120  INTEGER :: qm_index, mm_index
121  END TYPE qmmm_pseudo_link_type
122 
123  TYPE qmmm_pseudo_link_p_type
124  TYPE(qmmm_pseudo_link_type), POINTER :: link
125  END TYPE qmmm_pseudo_link_p_type
126 
127 ! **************************************************************************************************
128 !> \brief LINKs summary
129 ! **************************************************************************************************
130  TYPE qmmm_links_type
131  TYPE(qmmm_imomm_link_p_type), DIMENSION(:), POINTER :: imomm
132  TYPE(qmmm_pseudo_link_p_type), DIMENSION(:), POINTER :: pseudo
133  END TYPE qmmm_links_type
134 
135 ! **************************************************************************************************
136 !> \brief ...
137 ! **************************************************************************************************
138  TYPE add_env_type
139  INTEGER :: index1, index2
140  REAL(kind=dp) :: alpha
141  END TYPE add_env_type
142 
143 ! **************************************************************************************************
144 !> \brief ...
145 ! **************************************************************************************************
146  TYPE add_set_type
147  INTEGER :: num_mm_atoms
148  TYPE(add_env_type), DIMENSION(:), POINTER :: add_env
149  TYPE(particle_type), DIMENSION(:), POINTER :: added_particles
150  INTEGER, DIMENSION(:), POINTER :: mm_atom_index
151  REAL(kind=dp), DIMENSION(:), POINTER :: mm_atom_chrg
152  REAL(kind=dp), DIMENSION(:), POINTER :: mm_el_pot_radius
153  REAL(kind=dp), DIMENSION(:), POINTER :: mm_el_pot_radius_corr
154  TYPE(qmmm_pot_p_type), DIMENSION(:), POINTER :: potentials
155  TYPE(qmmm_per_pot_p_type), DIMENSION(:), POINTER :: per_potentials
156  TYPE(qmmm_gaussian_p_type), DIMENSION(:), POINTER :: pgfs
157  END TYPE add_set_type
158 
159 ! **************************************************************************************************
160 !> \brief parameters for core-shell model potentials
161 ! **************************************************************************************************
162  TYPE add_shell_type
163  INTEGER :: num_mm_atoms
164  TYPE(particle_type), DIMENSION(:), POINTER :: added_particles
165  TYPE(particle_type), DIMENSION(:), POINTER :: added_cores
166  INTEGER, DIMENSION(:), POINTER :: mm_core_index
167  REAL(kind=dp), DIMENSION(:), POINTER :: mm_core_chrg
168  REAL(kind=dp), DIMENSION(:), POINTER :: mm_el_pot_radius
169  REAL(kind=dp), DIMENSION(:), POINTER :: mm_el_pot_radius_corr
170  TYPE(qmmm_pot_p_type), DIMENSION(:), POINTER :: potentials
171  TYPE(qmmm_per_pot_p_type), DIMENSION(:), POINTER :: per_potentials
172  TYPE(qmmm_gaussian_p_type), DIMENSION(:), POINTER :: pgfs
173  END TYPE add_shell_type
174 
175 ! **************************************************************************************************
176 !> \brief ...
177 ! **************************************************************************************************
178  TYPE image_charge_type
179  LOGICAL :: all_mm
180  LOGICAL :: coeff_iterative
181  LOGICAL :: image_restart
182  INTEGER :: state_image_matrix
183  INTEGER, DIMENSION(:), POINTER :: image_mm_list
184  TYPE(particle_type), DIMENSION(:), POINTER :: particles_all
185  REAL(kind=dp), DIMENSION(:, :), POINTER :: image_forcesmm
186  REAL(kind=dp) :: v0
187  REAL(kind=dp) :: eta
188  INTEGER :: image_matrix_method
189  TYPE(cp_eri_mme_param) :: eri_mme_param
190  END TYPE image_charge_type
191 
192 ! **************************************************************************************************
193 !> \brief ...
194 ! **************************************************************************************************
195  TYPE qmmm_env_qm_type
196  LOGICAL :: center_qm_subsys
197  LOGICAL :: center_qm_subsys0, do_translate
198  LOGICAL :: center_qm_subsys_pbc_aware
199  LOGICAL :: do_force_mixing
200  LOGICAL :: compatibility
201  LOGICAL :: qmmm_link
202  LOGICAL :: move_mm_charges
203  LOGICAL :: add_mm_charges
204  LOGICAL :: periodic
205  LOGICAL :: multipole
206  LOGICAL :: image_charge
207  INTEGER :: par_scheme
208  INTEGER :: qmmm_coupl_type
209  INTEGER :: num_qm_atoms
210  INTEGER :: num_mm_atoms
211  INTEGER :: num_image_mm_atoms
212  REAL(kind=dp) :: eps_mm_rspace
213  REAL(kind=dp), DIMENSION(3) :: dommoqm, utrasl, transl_v
214  REAL(kind=dp), DIMENSION(2) :: spherical_cutoff
215  REAL(kind=dp), DIMENSION(:), POINTER :: maxradius
216  INTEGER, DIMENSION(:), POINTER :: qm_atom_index
217  INTEGER, DIMENSION(:), POINTER :: mm_atom_index
218  INTEGER, DIMENSION(:), POINTER :: mm_link_atoms
219  REAL(kind=dp), DIMENSION(:), POINTER :: mm_atom_chrg
220  REAL(kind=dp), DIMENSION(:), POINTER :: mm_el_pot_radius
221  REAL(kind=dp), DIMENSION(:), POINTER :: mm_el_pot_radius_corr
222  TYPE(qmmm_pot_p_type), DIMENSION(:), POINTER :: potentials
223  TYPE(qmmm_per_pot_p_type), DIMENSION(:), POINTER :: per_potentials
224  TYPE(gridlevel_info_type) :: gridlevel_info
225  TYPE(qmmm_gaussian_p_type), DIMENSION(:), POINTER :: pgfs
226  TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: aug_pools
227  TYPE(qmmm_links_type), POINTER :: qmmm_links
228  TYPE(add_set_type), POINTER :: added_charges
229  TYPE(add_shell_type), POINTER :: added_shells
230  TYPE(image_charge_type), POINTER :: image_charge_pot
231  TYPE(ewald_environment_type), POINTER :: ewald_env
232  TYPE(ewald_pw_type), POINTER :: ewald_pw
233  END TYPE qmmm_env_qm_type
234 
235 ! **************************************************************************************************
236 !> \brief ...
237 ! **************************************************************************************************
238  TYPE qmmm_env_mm_type
239  LOGICAL :: qmmm_link
240  LOGICAL :: use_qmmm_ff
241  LOGICAL :: multiple_potential
242  INTEGER :: qmmm_coupl_type
243  INTEGER, DIMENSION(:), POINTER :: qm_atom_index
244  INTEGER, DIMENSION(:), POINTER :: mm_link_atoms
245  REAL(kind=dp), DIMENSION(:), POINTER :: mm_link_scale_factor
246  REAL(kind=dp), DIMENSION(:), POINTER :: fist_scale_charge_link
247  INTEGER, DIMENSION(:), POINTER :: qm_molecule_index
248  TYPE(input_info_type), POINTER :: inp_info
249  END TYPE qmmm_env_mm_type
250 
251 CONTAINS
252 
253 ! **************************************************************************************************
254 !> \brief ...
255 !> \param qmmm_env ...
256 !> \author Teodoro Laino
257 ! **************************************************************************************************
258  SUBROUTINE qmmm_env_mm_create(qmmm_env)
259  TYPE(qmmm_env_mm_type), INTENT(OUT) :: qmmm_env
260 
261  NULLIFY (qmmm_env%qm_atom_index, &
262  qmmm_env%qm_molecule_index, &
263  qmmm_env%mm_link_atoms, &
264  qmmm_env%mm_link_scale_factor, &
265  qmmm_env%fist_scale_charge_link, &
266  qmmm_env%inp_info)
267  qmmm_env%qmmm_coupl_type = do_qmmm_none
268  qmmm_env%qmmm_link = .false.
269  qmmm_env%use_qmmm_ff = .false.
270  ALLOCATE (qmmm_env%inp_info)
271  CALL init_inp_info(qmmm_env%inp_info)
272  END SUBROUTINE qmmm_env_mm_create
273 
274 ! **************************************************************************************************
275 !> \brief releases the given qmmm_env (see doc/ReferenceCounting.html)
276 !> \param qmmm_env the object to release
277 !> \author Fawzi Mohamed
278 !> Teodoro Laino
279 ! **************************************************************************************************
280  SUBROUTINE qmmm_env_mm_release(qmmm_env)
281  TYPE(qmmm_env_mm_type), INTENT(INOUT) :: qmmm_env
282 
283  IF (ASSOCIATED(qmmm_env%qm_atom_index)) THEN
284  DEALLOCATE (qmmm_env%qm_atom_index)
285  END IF
286  IF (ASSOCIATED(qmmm_env%qm_molecule_index)) THEN
287  DEALLOCATE (qmmm_env%qm_molecule_index)
288  END IF
289  IF (ASSOCIATED(qmmm_env%mm_link_atoms)) THEN
290  DEALLOCATE (qmmm_env%mm_link_atoms)
291  END IF
292  IF (ASSOCIATED(qmmm_env%mm_link_scale_factor)) THEN
293  DEALLOCATE (qmmm_env%mm_link_scale_factor)
294  END IF
295  IF (ASSOCIATED(qmmm_env%fist_scale_charge_link)) THEN
296  DEALLOCATE (qmmm_env%fist_scale_charge_link)
297  END IF
298  IF (ASSOCIATED(qmmm_env%inp_info)) THEN
299  CALL deallocate_inp_info(qmmm_env%inp_info)
300  DEALLOCATE (qmmm_env%inp_info)
301  END IF
302 
303  END SUBROUTINE qmmm_env_mm_release
304 
305 ! **************************************************************************************************
306 !> \brief ...
307 !> \param qmmm_env ...
308 !> \author Fawzi Mohamed
309 ! **************************************************************************************************
310  SUBROUTINE qmmm_env_qm_create(qmmm_env)
311  TYPE(qmmm_env_qm_type), INTENT(OUT) :: qmmm_env
312 
313  NULLIFY (qmmm_env%qm_atom_index, qmmm_env%mm_link_atoms, &
314  qmmm_env%mm_atom_index, qmmm_env%mm_atom_chrg, &
315  qmmm_env%pgfs, qmmm_env%maxradius, &
316  qmmm_env%aug_pools, qmmm_env%potentials, &
317  qmmm_env%qmmm_links, qmmm_env%added_charges, &
318  qmmm_env%per_potentials, qmmm_env%image_charge_pot, &
319  qmmm_env%added_shells)
320  NULLIFY (qmmm_env%ewald_env, qmmm_env%ewald_pw)
321  qmmm_env%do_translate = .true.
322  qmmm_env%center_qm_subsys = .true.
323  qmmm_env%center_qm_subsys0 = .true.
324  qmmm_env%center_qm_subsys_pbc_aware = .false.
325  qmmm_env%do_force_mixing = .false.
326  qmmm_env%compatibility = .true.
327  qmmm_env%qmmm_link = .false.
328  qmmm_env%add_mm_charges = .false.
329  qmmm_env%move_mm_charges = .false.
330  qmmm_env%periodic = .false.
331  qmmm_env%multipole = .false.
332  qmmm_env%image_charge = .false.
333  qmmm_env%qmmm_coupl_type = do_qmmm_none
334  qmmm_env%num_qm_atoms = 0
335  qmmm_env%num_mm_atoms = 0
336  qmmm_env%num_image_mm_atoms = 0
337  qmmm_env%gridlevel_info%auxbas_grid = 0
338  qmmm_env%gridlevel_info%coarser_grid = 0
339  CALL create_add_set_type(qmmm_env%added_charges, ndim=0)
340  !CALL create_add_shell_type(qmmm_env%added_shells, ndim=0)
341  CALL create_image_charge_type(qmmm_env%image_charge_pot)
342  END SUBROUTINE qmmm_env_qm_create
343 
344 ! **************************************************************************************************
345 !> \brief releases the given qmmm_env (see doc/ReferenceCounting.html)
346 !> \param qmmm_env the object to release
347 !> \author Fawzi Mohamed
348 !> Teodoro Laino
349 ! **************************************************************************************************
350  SUBROUTINE qmmm_env_qm_release(qmmm_env)
351  TYPE(qmmm_env_qm_type), POINTER :: qmmm_env
352 
353  IF (ASSOCIATED(qmmm_env%qm_atom_index)) THEN
354  DEALLOCATE (qmmm_env%qm_atom_index)
355  END IF
356  IF (ASSOCIATED(qmmm_env%maxradius)) THEN
357  DEALLOCATE (qmmm_env%maxradius)
358  END IF
359  IF (ASSOCIATED(qmmm_env%mm_atom_index)) THEN
360  DEALLOCATE (qmmm_env%mm_atom_index)
361  END IF
362  IF (ASSOCIATED(qmmm_env%mm_link_atoms)) THEN
363  DEALLOCATE (qmmm_env%mm_link_atoms)
364  END IF
365  IF (ASSOCIATED(qmmm_env%mm_atom_chrg)) THEN
366  DEALLOCATE (qmmm_env%mm_atom_chrg)
367  END IF
368  IF (ASSOCIATED(qmmm_env%mm_el_pot_radius)) THEN
369  DEALLOCATE (qmmm_env%mm_el_pot_radius)
370  END IF
371  IF (ASSOCIATED(qmmm_env%mm_el_pot_radius_corr)) THEN
372  DEALLOCATE (qmmm_env%mm_el_pot_radius_corr)
373  END IF
374  IF (ASSOCIATED(qmmm_env%pgfs)) THEN
375  CALL pgfs_release(qmmm_env%pgfs)
376  DEALLOCATE (qmmm_env%pgfs)
377  END IF
378  IF (ASSOCIATED(qmmm_env%Potentials)) THEN
379  CALL qmmm_pot_type_dealloc(qmmm_env%Potentials)
380  DEALLOCATE (qmmm_env%Potentials)
381  END IF
382  IF (ASSOCIATED(qmmm_env%Per_Potentials)) THEN
383  CALL qmmm_per_pot_type_dealloc(qmmm_env%Per_Potentials)
384  DEALLOCATE (qmmm_env%Per_Potentials)
385  END IF
386  IF (ASSOCIATED(qmmm_env%aug_pools)) THEN
387  CALL pw_pools_dealloc(qmmm_env%aug_pools)
388  END IF
389  IF (ASSOCIATED(qmmm_env%qmmm_links)) THEN
390  CALL qmmm_links_dealloc(qmmm_env%qmmm_links)
391  END IF
392  IF (ASSOCIATED(qmmm_env%added_charges)) THEN
393  CALL add_set_release(qmmm_env%added_charges)
394  END IF
395  IF (ASSOCIATED(qmmm_env%added_shells)) THEN
396  CALL add_shell_release(qmmm_env%added_shells)
397  END IF
398  IF (ASSOCIATED(qmmm_env%image_charge_pot)) THEN
399  IF (qmmm_env%image_charge) THEN
400  IF (qmmm_env%image_charge_pot%image_matrix_method .EQ. do_eri_mme) THEN
401  CALL cp_eri_mme_finalize(qmmm_env%image_charge_pot%eri_mme_param)
402  END IF
403  END IF
404  CALL qmmm_image_charge_dealloc(qmmm_env%image_charge_pot)
405  END IF
406  IF (ASSOCIATED(qmmm_env%ewald_env)) THEN
407  CALL ewald_env_release(qmmm_env%ewald_env)
408  DEALLOCATE (qmmm_env%ewald_env)
409  END IF
410  IF (ASSOCIATED(qmmm_env%ewald_pw)) THEN
411  CALL ewald_pw_release(qmmm_env%ewald_pw)
412  DEALLOCATE (qmmm_env%ewald_pw)
413  END IF
414 
415  END SUBROUTINE qmmm_env_qm_release
416 
417 ! **************************************************************************************************
418 !> \brief deallocates the pgfs type
419 !> \param pgfs ...
420 !> \author Teodoro Laino
421 ! **************************************************************************************************
422  SUBROUTINE pgfs_release(pgfs)
423  TYPE(qmmm_gaussian_p_type), DIMENSION(:), POINTER :: pgfs
424 
425  INTEGER :: i
426 
427  DO i = 1, SIZE(pgfs)
428  IF (ASSOCIATED(pgfs(i)%pgf)) THEN
429  IF (ASSOCIATED(pgfs(i)%pgf%Ak)) THEN
430  DEALLOCATE (pgfs(i)%pgf%Ak)
431  END IF
432  IF (ASSOCIATED(pgfs(i)%pgf%Gk)) THEN
433  DEALLOCATE (pgfs(i)%pgf%Gk)
434  END IF
435  IF (ASSOCIATED(pgfs(i)%pgf%grid_level)) THEN
436  DEALLOCATE (pgfs(i)%pgf%grid_level)
437  END IF
438  DEALLOCATE (pgfs(i)%pgf)
439  END IF
440  END DO
441  END SUBROUTINE pgfs_release
442 
443 ! **************************************************************************************************
444 !> \brief deallocates the qmmm_links structure
445 !> \param qmmm_links ...
446 !> \author Teodoro Laino
447 ! **************************************************************************************************
448  SUBROUTINE qmmm_links_dealloc(qmmm_links)
449  TYPE(qmmm_links_type), POINTER :: qmmm_links
450 
451  INTEGER :: i
452 
453  IF (ASSOCIATED(qmmm_links%imomm)) THEN
454  DO i = 1, SIZE(qmmm_links%imomm)
455  IF (ASSOCIATED(qmmm_links%imomm(i)%link)) DEALLOCATE (qmmm_links%imomm(i)%link)
456  END DO
457  DEALLOCATE (qmmm_links%imomm)
458  END IF
459  IF (ASSOCIATED(qmmm_links%pseudo)) THEN
460  DO i = 1, SIZE(qmmm_links%pseudo)
461  IF (ASSOCIATED(qmmm_links%pseudo(i)%link)) DEALLOCATE (qmmm_links%pseudo(i)%link)
462  END DO
463  DEALLOCATE (qmmm_links%pseudo)
464  END IF
465  DEALLOCATE (qmmm_links)
466  END SUBROUTINE qmmm_links_dealloc
467 
468 ! ****************************************************************************
469 !> \brief deallocates the image_charge_pot structure
470 !> \param image_charge_pot ...
471 !> \author Dorothea Golze
472 ! **************************************************************************************************
473  SUBROUTINE qmmm_image_charge_dealloc(image_charge_pot)
474  TYPE(image_charge_type), POINTER :: image_charge_pot
475 
476  IF (ASSOCIATED(image_charge_pot)) THEN
477  IF (ASSOCIATED(image_charge_pot%image_mm_list)) THEN
478  IF (.NOT. image_charge_pot%all_mm) THEN
479  DEALLOCATE (image_charge_pot%image_mm_list)
480  END IF
481  END IF
482  IF (ASSOCIATED(image_charge_pot%image_forcesMM)) THEN
483  DEALLOCATE (image_charge_pot%image_forcesMM)
484  END IF
485  DEALLOCATE (image_charge_pot)
486  END IF
487  END SUBROUTINE qmmm_image_charge_dealloc
488 
489 ! **************************************************************************************************
490 !> \brief deallocates the qmmm_pot_type structure
491 !> \param Potentials ...
492 !> \author Teodoro Laino
493 ! **************************************************************************************************
494  SUBROUTINE qmmm_pot_type_dealloc(Potentials)
495  TYPE(qmmm_pot_p_type), DIMENSION(:), POINTER :: potentials
496 
497  INTEGER :: i
498 
499  DO i = 1, SIZE(potentials)
500  IF (ASSOCIATED(potentials(i)%Pot)) THEN
501  IF (ASSOCIATED(potentials(i)%Pot%pot0_2)) THEN
502  DEALLOCATE (potentials(i)%Pot%pot0_2)
503  END IF
504  IF (ASSOCIATED(potentials(i)%Pot%mm_atom_index)) THEN
505  DEALLOCATE (potentials(i)%Pot%mm_atom_index)
506  END IF
507  DEALLOCATE (potentials(i)%Pot)
508  END IF
509  END DO
510 
511  END SUBROUTINE qmmm_pot_type_dealloc
512 
513 ! **************************************************************************************************
514 !> \brief deallocates the qmmm_per_pot_type structure
515 !> for QM/MM periodic boundary conditions
516 !> \param Per_Potentials ...
517 !> \author Teodoro Laino
518 ! **************************************************************************************************
519  SUBROUTINE qmmm_per_pot_type_dealloc(Per_Potentials)
520  TYPE(qmmm_per_pot_p_type), DIMENSION(:), POINTER :: per_potentials
521 
522  INTEGER :: i
523 
524  DO i = 1, SIZE(per_potentials)
525  IF (ASSOCIATED(per_potentials(i)%Pot)) THEN
526  IF (ASSOCIATED(per_potentials(i)%Pot%LG)) THEN
527  DEALLOCATE (per_potentials(i)%Pot%LG)
528  END IF
529  IF (ASSOCIATED(per_potentials(i)%Pot%gx)) THEN
530  DEALLOCATE (per_potentials(i)%Pot%gx)
531  END IF
532  IF (ASSOCIATED(per_potentials(i)%Pot%gy)) THEN
533  DEALLOCATE (per_potentials(i)%Pot%gy)
534  END IF
535  IF (ASSOCIATED(per_potentials(i)%Pot%gz)) THEN
536  DEALLOCATE (per_potentials(i)%Pot%gz)
537  END IF
538  IF (ASSOCIATED(per_potentials(i)%Pot%mm_atom_index)) THEN
539  DEALLOCATE (per_potentials(i)%Pot%mm_atom_index)
540  END IF
541  IF (ASSOCIATED(per_potentials(i)%Pot%TabLR)) THEN
542  CALL per_potentials(i)%Pot%pw_pool%give_back_pw(per_potentials(i)%Pot%TabLR)
543  DEALLOCATE (per_potentials(i)%Pot%TabLR)
544  END IF
545  IF (ASSOCIATED(per_potentials(i)%Pot%pw_pool)) THEN
546  CALL pw_pool_release(per_potentials(i)%Pot%pw_pool)
547  cpassert(.NOT. ASSOCIATED(per_potentials(i)%Pot%pw_pool))
548  END IF
549  IF (ASSOCIATED(per_potentials(i)%Pot%pw_grid)) THEN
550  CALL pw_grid_release(per_potentials(i)%Pot%pw_grid)
551  cpassert(.NOT. ASSOCIATED(per_potentials(i)%Pot%pw_grid))
552  END IF
553  DEALLOCATE (per_potentials(i)%Pot)
554  END IF
555  END DO
556 
557  END SUBROUTINE qmmm_per_pot_type_dealloc
558 
559 ! **************************************************************************************************
560 !> \brief deallocates the add_set_release
561 !> \param added_charges ...
562 !> \author Teodoro Laino
563 ! **************************************************************************************************
564  SUBROUTINE add_set_release(added_charges)
565  TYPE(add_set_type), POINTER :: added_charges
566 
567  IF (ASSOCIATED(added_charges)) THEN
568  IF (ASSOCIATED(added_charges%add_env)) THEN
569  DEALLOCATE (added_charges%add_env)
570  END IF
571  IF (ASSOCIATED(added_charges%added_particles)) THEN
572  CALL deallocate_particle_set(added_charges%added_particles)
573  END IF
574  IF (ASSOCIATED(added_charges%mm_atom_index)) THEN
575  DEALLOCATE (added_charges%mm_atom_index)
576  END IF
577  IF (ASSOCIATED(added_charges%mm_atom_chrg)) THEN
578  DEALLOCATE (added_charges%mm_atom_chrg)
579  END IF
580  IF (ASSOCIATED(added_charges%mm_el_pot_radius)) THEN
581  DEALLOCATE (added_charges%mm_el_pot_radius)
582  END IF
583  IF (ASSOCIATED(added_charges%mm_el_pot_radius_corr)) THEN
584  DEALLOCATE (added_charges%mm_el_pot_radius_corr)
585  END IF
586  IF (ASSOCIATED(added_charges%Potentials)) THEN
587  CALL qmmm_pot_type_dealloc(added_charges%Potentials)
588  DEALLOCATE (added_charges%Potentials)
589  END IF
590  IF (ASSOCIATED(added_charges%Per_Potentials)) THEN
591  CALL qmmm_per_pot_type_dealloc(added_charges%Per_Potentials)
592  DEALLOCATE (added_charges%Per_Potentials)
593  END IF
594  IF (ASSOCIATED(added_charges%pgfs)) THEN
595  CALL pgfs_release(added_charges%pgfs)
596  DEALLOCATE (added_charges%pgfs)
597  END IF
598  DEALLOCATE (added_charges)
599  END IF
600  END SUBROUTINE add_set_release
601 
602 ! **************************************************************************************************
603 !> \brief deallocates the add_shell_release
604 !> \param added_shells ...
605 !> \author MattW
606 ! **************************************************************************************************
607  SUBROUTINE add_shell_release(added_shells)
608 
609  TYPE(add_shell_type), POINTER :: added_shells
610 
611  IF (ASSOCIATED(added_shells)) THEN
612  IF (ASSOCIATED(added_shells%added_particles)) THEN
613  !XXXFIST should clean up shell particles
614  NULLIFY (added_shells%added_particles)
615  NULLIFY (added_shells%added_cores)
616  !CALL deallocate_particle_set(added_shells%added_particles)
617  END IF
618  IF (ASSOCIATED(added_shells%mm_core_index)) THEN
619  DEALLOCATE (added_shells%mm_core_index)
620  END IF
621  IF (ASSOCIATED(added_shells%mm_core_chrg)) THEN
622  DEALLOCATE (added_shells%mm_core_chrg)
623  END IF
624  IF (ASSOCIATED(added_shells%mm_el_pot_radius)) THEN
625  DEALLOCATE (added_shells%mm_el_pot_radius)
626  END IF
627  IF (ASSOCIATED(added_shells%mm_el_pot_radius_corr)) THEN
628  DEALLOCATE (added_shells%mm_el_pot_radius_corr)
629  END IF
630  IF (ASSOCIATED(added_shells%Potentials)) THEN
631  CALL qmmm_pot_type_dealloc(added_shells%Potentials)
632  DEALLOCATE (added_shells%Potentials)
633  END IF
634  IF (ASSOCIATED(added_shells%Per_Potentials)) THEN
635  CALL qmmm_per_pot_type_dealloc(added_shells%Per_Potentials)
636  DEALLOCATE (added_shells%Per_Potentials)
637  END IF
638  IF (ASSOCIATED(added_shells%pgfs)) THEN
639  CALL pgfs_release(added_shells%pgfs)
640  DEALLOCATE (added_shells%pgfs)
641  END IF
642  DEALLOCATE (added_shells)
643  END IF
644 
645  END SUBROUTINE add_shell_release
646 
647 ! **************************************************************************************************
648 !> \brief creates the add_set_type structure
649 !> \param added_charges ...
650 !> \param ndim ...
651 !> \author Teodoro Laino
652 ! **************************************************************************************************
653  SUBROUTINE create_add_set_type(added_charges, ndim)
654  TYPE(add_set_type), POINTER :: added_charges
655  INTEGER, INTENT(IN) :: ndim
656 
657  IF (ASSOCIATED(added_charges)) CALL add_set_release(added_charges)
658  ALLOCATE (added_charges)
659 
660  NULLIFY (added_charges%add_env, &
661  added_charges%mm_atom_index, &
662  added_charges%added_particles, &
663  added_charges%mm_atom_chrg, &
664  added_charges%mm_el_pot_radius, &
665  added_charges%mm_el_pot_radius_corr, &
666  added_charges%potentials, &
667  added_charges%per_potentials, &
668  added_charges%pgfs)
669 
670  added_charges%num_mm_atoms = ndim
671  IF (ndim == 0) RETURN
672  !
673  ! Allocate leave out just potential and pgfs...
674  !
675  ALLOCATE (added_charges%add_env(ndim))
676  CALL allocate_particle_set(added_charges%added_particles, ndim)
677  ALLOCATE (added_charges%mm_atom_index(ndim))
678  ALLOCATE (added_charges%mm_atom_chrg(ndim))
679  ALLOCATE (added_charges%mm_el_pot_radius(ndim))
680  ALLOCATE (added_charges%mm_el_pot_radius_corr(ndim))
681  END SUBROUTINE create_add_set_type
682 
683 ! **************************************************************************************************
684 !> \brief creates the add_shell_type structure
685 !> \param added_shells ...
686 !> \param ndim ...
687 !> \author Teodoro Laino
688 ! **************************************************************************************************
689 
690  SUBROUTINE create_add_shell_type(added_shells, ndim)
691  TYPE(add_shell_type), POINTER :: added_shells
692  INTEGER, INTENT(IN) :: ndim
693 
694  IF (ASSOCIATED(added_shells)) CALL add_shell_release(added_shells)
695  ALLOCATE (added_shells)
696 
697  NULLIFY (added_shells%mm_core_index, &
698  added_shells%added_particles, &
699  added_shells%added_cores, &
700  added_shells%mm_core_chrg, &
701  added_shells%mm_el_pot_radius, &
702  added_shells%mm_el_pot_radius_corr, &
703  added_shells%potentials, &
704  added_shells%per_potentials, &
705  added_shells%pgfs)
706 
707  added_shells%num_mm_atoms = ndim
708  IF (ndim == 0) RETURN
709  !
710  ! Allocate leave out just potential and pgfs...
711  !
712  ALLOCATE (added_shells%mm_core_index(ndim))
713  ALLOCATE (added_shells%mm_core_chrg(ndim))
714  ALLOCATE (added_shells%mm_el_pot_radius(ndim))
715  ALLOCATE (added_shells%mm_el_pot_radius_corr(ndim))
716 
717  END SUBROUTINE create_add_shell_type
718 
719 ! **************************************************************************************************
720 !> \brief creates the image_charge_type structure
721 !> \param image_charge_pot ...
722 !> \author Dorothea Golze
723 ! **************************************************************************************************
724  SUBROUTINE create_image_charge_type(image_charge_pot)
725  TYPE(image_charge_type), POINTER :: image_charge_pot
726 
727  IF (ASSOCIATED(image_charge_pot)) CALL qmmm_image_charge_dealloc(image_charge_pot)
728  ALLOCATE (image_charge_pot)
729 
730  NULLIFY (image_charge_pot%image_mm_list, &
731  image_charge_pot%particles_all, &
732  image_charge_pot%image_forcesMM)
733 
734  image_charge_pot%all_mm = .true.
735  image_charge_pot%coeff_iterative = .false.
736  image_charge_pot%image_restart = .false.
737 
738  END SUBROUTINE create_image_charge_type
739 
740 END MODULE qmmm_types_low
fac
static GRID_HOST_DEVICE double fac(const int i)
Factorial function, e.g. fac(5) = 5! = 120.
Definition: grid_common.h:48
cp_eri_mme_interface
Interface to Minimax-Ewald method for periodic ERI's to be used in CP2K.
Definition: cp_eri_mme_interface.F:12
cp_eri_mme_interface::cp_eri_mme_finalize
subroutine, public cp_eri_mme_finalize(param)
Release eri mme data. Prints some statistics on summation methods chosen.
Definition: cp_eri_mme_interface.F:304
ewald_environment_types
Definition: ewald_environment_types.F:14
ewald_environment_types::ewald_env_release
subroutine, public ewald_env_release(ewald_env)
releases the given ewald_env (see doc/ReferenceCounting.html)
Definition: ewald_environment_types.F:238
ewald_pw_types
pw_types
Definition: ewald_pw_types.F:12
ewald_pw_types::ewald_pw_release
subroutine, public ewald_pw_release(ewald_pw)
releases the memory used by the ewald_pw
Definition: ewald_pw_types.F:103
force_field_types
Define all structures types related to force_fields.
Definition: force_field_types.F:16
force_field_types::deallocate_inp_info
subroutine, public deallocate_inp_info(inp_info)
Specific function to deallocate the inp_info.
Definition: force_field_types.F:755
force_field_types::init_inp_info
subroutine, public init_inp_info(inp_info)
Specific function to initialize the inp_info.
Definition: force_field_types.F:383
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition: input_constants.F:17
input_constants::do_qmmm_none
integer, parameter, public do_qmmm_none
Definition: input_constants.F:384
input_constants::do_eri_mme
integer, parameter, public do_eri_mme
Definition: input_constants.F:1226
kinds
Defines the basic variable types.
Definition: kinds.F:23
kinds::dp
integer, parameter, public dp
Definition: kinds.F:34
particle_types
Define the data structure for the particle information.
Definition: particle_types.F:19
particle_types::deallocate_particle_set
subroutine, public deallocate_particle_set(particle_set)
Deallocate a particle set.
Definition: particle_types.F:87
particle_types::allocate_particle_set
subroutine, public allocate_particle_set(particle_set, nparticle)
Allocate a particle set.
Definition: particle_types.F:69
pw_grid_types
Definition: pw_grid_types.F:13
pw_grids
This module defines the grid data type and some basic operations on it.
Definition: pw_grids.F:36
pw_grids::pw_grid_release
subroutine, public pw_grid_release(pw_grid)
releases the given pw grid
Definition: pw_grids.F:2133
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition: pw_pool_types.F:24
pw_pool_types::pw_pools_dealloc
subroutine, public pw_pools_dealloc(pools)
deallocates the given pools (releasing each of the underlying pools)
Definition: pw_pool_types.F:1269
pw_pool_types::pw_pool_release
subroutine, public pw_pool_release(pool)
releases the given pool (see cp2k/doc/ReferenceCounting.html)
Definition: pw_pool_types.F:259
pw_types
Definition: pw_types.F:24
qmmm_gaussian_types
Sets the typo for the gaussian treatment of the qm/mm interaction.
Definition: qmmm_gaussian_types.F:14
qmmm_types_low
Definition: qmmm_types_low.F:13
qmmm_types_low::force_mixing_label_qm_core
integer, parameter, public force_mixing_label_qm_core
Definition: qmmm_types_low.F:44
qmmm_types_low::force_mixing_label_buffer
integer, parameter, public force_mixing_label_buffer
Definition: qmmm_types_low.F:44
qmmm_types_low::qmmm_env_mm_create
subroutine, public qmmm_env_mm_create(qmmm_env)
...
Definition: qmmm_types_low.F:259
qmmm_types_low::create_add_shell_type
subroutine, public create_add_shell_type(added_shells, ndim)
creates the add_shell_type structure
Definition: qmmm_types_low.F:691
qmmm_types_low::force_mixing_label_none
integer, parameter, public force_mixing_label_none
Definition: qmmm_types_low.F:44
qmmm_types_low::force_mixing_label_qm_core_list
integer, parameter, public force_mixing_label_qm_core_list
Definition: qmmm_types_low.F:44
qmmm_types_low::force_mixing_label_qm_dynamics_list
integer, parameter, public force_mixing_label_qm_dynamics_list
Definition: qmmm_types_low.F:44
qmmm_types_low::force_mixing_label_termination
integer, parameter, public force_mixing_label_termination
Definition: qmmm_types_low.F:44
qmmm_types_low::qmmm_env_qm_create
subroutine, public qmmm_env_qm_create(qmmm_env)
...
Definition: qmmm_types_low.F:311
qmmm_types_low::qmmm_env_qm_release
subroutine, public qmmm_env_qm_release(qmmm_env)
releases the given qmmm_env (see doc/ReferenceCounting.html)
Definition: qmmm_types_low.F:351
qmmm_types_low::force_mixing_label_buffer_list
integer, parameter, public force_mixing_label_buffer_list
Definition: qmmm_types_low.F:44
qmmm_types_low::force_mixing_label_qm_dynamics
integer, parameter, public force_mixing_label_qm_dynamics
Definition: qmmm_types_low.F:44
qmmm_types_low::qmmm_env_mm_release
subroutine, public qmmm_env_mm_release(qmmm_env)
releases the given qmmm_env (see doc/ReferenceCounting.html)
Definition: qmmm_types_low.F:281
qmmm_types_low::create_add_set_type
subroutine, public create_add_set_type(added_charges, ndim)
creates the add_set_type structure
Definition: qmmm_types_low.F:654
qmmm_types_low::add_set_release
subroutine, public add_set_release(added_charges)
deallocates the add_set_release
Definition: qmmm_types_low.F:565