Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Initialize a QM/MM calculation
10 : !> \par History
11 : !> 5.2004 created [fawzi]
12 : !> \author Fawzi Mohamed
13 : ! **************************************************************************************************
14 : MODULE qmmm_create
15 : USE bibliography, ONLY: Golze2013,&
16 : Laino2005,&
17 : Laino2006,&
18 : cite_reference
19 : USE cell_methods, ONLY: read_cell,&
20 : write_cell
21 : USE cell_types, ONLY: cell_clone,&
22 : cell_release,&
23 : cell_type,&
24 : get_cell
25 : USE cp_log_handling, ONLY: cp_get_default_logger,&
26 : cp_logger_type
27 : USE cp_output_handling, ONLY: cp_print_key_finished_output,&
28 : cp_print_key_unit_nr
29 : USE cp_subsys_methods, ONLY: create_small_subsys
30 : USE cp_subsys_types, ONLY: cp_subsys_release,&
31 : cp_subsys_type
32 : USE fist_environment, ONLY: fist_init
33 : USE fist_environment_types, ONLY: fist_env_create,&
34 : fist_env_get,&
35 : fist_env_set,&
36 : fist_environment_type
37 : USE fist_nonbond_env_types, ONLY: fist_nonbond_env_type
38 : USE global_types, ONLY: global_environment_type
39 : USE header, ONLY: qmmm_header
40 : USE input_constants, ONLY: &
41 : do_fist, do_multipole_section_off, do_multipole_section_on, do_qmmm, &
42 : do_qmmm_center_every_step, do_qmmm_center_never, do_qmmm_center_pbc_aware, &
43 : do_qmmm_center_setup_only, do_qmmm_none, do_qs
44 : USE input_section_types, ONLY: section_vals_get,&
45 : section_vals_get_subs_vals,&
46 : section_vals_type,&
47 : section_vals_val_get,&
48 : section_vals_val_set
49 : USE kinds, ONLY: default_string_length,&
50 : dp
51 : USE message_passing, ONLY: mp_para_env_type
52 : USE pw_env_types, ONLY: pw_env_type
53 : USE qmmm_init, ONLY: &
54 : assign_mm_charges_and_radius, move_or_add_atoms, print_image_charge_info, &
55 : print_qmmm_charges, print_qmmm_links, qmmm_init_gaussian_type, &
56 : qmmm_init_periodic_potential, qmmm_init_potential, setup_origin_mm_cell, setup_qmmm_links, &
57 : setup_qmmm_vars_mm, setup_qmmm_vars_qm
58 : USE qmmm_links_methods, ONLY: qmmm_link_Imomm_coord
59 : USE qmmm_pw_grid, ONLY: qmmm_pw_grid_init
60 : USE qmmm_types, ONLY: qmmm_env_type
61 : USE qmmm_types_low, ONLY: add_set_release,&
62 : add_set_type,&
63 : add_shell_type,&
64 : qmmm_env_mm_create,&
65 : qmmm_env_mm_type,&
66 : qmmm_env_qm_create,&
67 : qmmm_env_qm_type,&
68 : qmmm_links_type
69 : USE qs_environment, ONLY: qs_init
70 : USE qs_environment_types, ONLY: get_qs_env,&
71 : qs_env_create,&
72 : qs_environment_type,&
73 : set_qs_env
74 : #include "./base/base_uses.f90"
75 :
76 : IMPLICIT NONE
77 : PRIVATE
78 :
79 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
80 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qmmm_create'
81 :
82 : PUBLIC :: qmmm_env_create
83 :
84 : CONTAINS
85 :
86 : ! **************************************************************************************************
87 : !> \brief ...
88 : !> \param qmmm_env ...
89 : !> \param root_section ...
90 : !> \param para_env ...
91 : !> \param globenv ...
92 : !> \param force_env_section ...
93 : !> \param qmmm_section ...
94 : !> \param subsys_section ...
95 : !> \param use_motion_section ...
96 : !> \param prev_subsys ...
97 : !> \param ignore_outside_box ...
98 : !> \par History
99 : !> 05.2004 created [fawzi]
100 : !> \author Fawzi Mohamed
101 : ! **************************************************************************************************
102 394 : SUBROUTINE qmmm_env_create(qmmm_env, root_section, para_env, globenv, &
103 : force_env_section, qmmm_section, subsys_section, use_motion_section, prev_subsys, &
104 : ignore_outside_box)
105 : TYPE(qmmm_env_type), INTENT(OUT) :: qmmm_env
106 : TYPE(section_vals_type), POINTER :: root_section
107 : TYPE(mp_para_env_type), POINTER :: para_env
108 : TYPE(global_environment_type), POINTER :: globenv
109 : TYPE(section_vals_type), POINTER :: force_env_section, qmmm_section, &
110 : subsys_section
111 : LOGICAL, INTENT(IN) :: use_motion_section
112 : TYPE(cp_subsys_type), OPTIONAL, POINTER :: prev_subsys
113 : LOGICAL, INTENT(in), OPTIONAL :: ignore_outside_box
114 :
115 : CHARACTER(len=*), PARAMETER :: routineN = 'qmmm_env_create'
116 :
117 : CHARACTER(len=default_string_length), &
118 394 : DIMENSION(:), POINTER :: qm_atom_type
119 : INTEGER :: center_i, delta_charge, handle, iw, iw2, &
120 : orig_charge, qmmm_coupl_type, &
121 : use_multipole
122 394 : INTEGER, DIMENSION(:), POINTER :: mm_atom_index, mm_link_atoms, &
123 394 : qm_atom_index
124 : LOGICAL :: add_mm_charges, explicit, &
125 : move_mm_charges, nocompatibility, &
126 : qmmm_link, qmmm_link_Imomm, shell_model
127 394 : REAL(dp), DIMENSION(:), POINTER :: mm_atom_chrg, mm_el_pot_radius, &
128 394 : mm_el_pot_radius_corr
129 : REAL(KIND=dp) :: eps_mm_rspace
130 : REAL(KIND=dp), DIMENSION(3) :: abc_mm, abc_qm
131 394 : REAL(KIND=dp), DIMENSION(:), POINTER :: fist_scale_charge_link, &
132 394 : mm_link_scale_factor
133 : TYPE(add_set_type), POINTER :: added_charges
134 : TYPE(add_shell_type), POINTER :: added_shells
135 : TYPE(cell_type), POINTER :: mm_cell, qm_cell_small, super_cell
136 : TYPE(cp_logger_type), POINTER :: logger
137 : TYPE(cp_subsys_type), POINTER :: subsys_mm, subsys_qm
138 : TYPE(fist_environment_type), POINTER :: fist_env
139 : TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env
140 : TYPE(pw_env_type), POINTER :: pw_env
141 : TYPE(qmmm_env_mm_type), POINTER :: qmmm_env_mm
142 : TYPE(qmmm_env_qm_type), POINTER :: qmmm_env_qm
143 : TYPE(qmmm_links_type), POINTER :: qmmm_links
144 : TYPE(qs_environment_type), POINTER :: qs_env
145 : TYPE(section_vals_type), POINTER :: cell_section, multipole_section, &
146 : print_gen, print_section, qmmm_periodic
147 :
148 394 : CALL timeset(routineN, handle)
149 :
150 394 : NULLIFY (qm_atom_index, mm_atom_index, qm_atom_type)
151 394 : NULLIFY (qmmm_env_qm, subsys_mm, subsys_qm, mm_cell, qm_cell_small, cell_section)
152 394 : NULLIFY (mm_atom_chrg, mm_el_pot_radius, qmmm_env_mm, fist_env)
153 394 : NULLIFY (mm_link_atoms, mm_link_scale_factor, qmmm_links, added_charges, added_shells)
154 394 : NULLIFY (fist_scale_charge_link, print_section, fist_nonbond_env)
155 394 : NULLIFY (print_gen, logger, mm_el_pot_radius_corr, super_cell, pw_env)
156 :
157 394 : logger => cp_get_default_logger()
158 :
159 : ! citations
160 394 : CALL cite_reference(Laino2005)
161 :
162 : ! Input section...
163 394 : IF (.NOT. ASSOCIATED(subsys_section)) THEN
164 0 : subsys_section => section_vals_get_subs_vals(force_env_section, "SUBSYS")
165 : END IF
166 394 : qmmm_periodic => section_vals_get_subs_vals(qmmm_section, "PERIODIC")
167 394 : multipole_section => section_vals_get_subs_vals(qmmm_section, "PERIODIC%MULTIPOLE")
168 394 : print_section => section_vals_get_subs_vals(qmmm_section, "PRINT")
169 394 : print_gen => section_vals_get_subs_vals(print_section, "PROGRAM_RUN_INFO")
170 394 : iw = cp_print_key_unit_nr(logger, print_gen, "", extension=".log")
171 :
172 : ! Create QM/MM Environments..
173 6304 : ALLOCATE (qmmm_env_qm)
174 394 : CALL qmmm_env_qm_create(qmmm_env_qm)
175 394 : ALLOCATE (qmmm_env_mm)
176 394 : CALL qmmm_env_mm_create(qmmm_env_mm)
177 :
178 : ! Set up QM/MM Options
179 : CALL setup_qmmm_vars_mm(qmmm_section, &
180 : qmmm_env_mm, &
181 : qm_atom_index, &
182 : mm_link_atoms, &
183 : mm_link_scale_factor, &
184 : fist_scale_charge_link, &
185 : qmmm_coupl_type, &
186 394 : qmmm_link)
187 :
188 394 : qmmm_env_mm%qm_atom_index => qm_atom_index
189 394 : qmmm_env_mm%mm_link_atoms => mm_link_atoms
190 394 : qmmm_env_mm%mm_link_scale_factor => mm_link_scale_factor
191 394 : qmmm_env_mm%fist_scale_charge_link => fist_scale_charge_link
192 394 : qmmm_env_mm%qmmm_coupl_type = qmmm_coupl_type
193 394 : qmmm_env_mm%qmmm_link = qmmm_link
194 : ! Center the qm subsys into the qm box
195 394 : CALL section_vals_val_get(qmmm_section, "CENTER", i_val=center_i)
196 394 : IF (center_i == do_qmmm_center_never) THEN
197 16 : qmmm_env_qm%center_qm_subsys = .FALSE.
198 16 : qmmm_env_qm%center_qm_subsys0 = .FALSE.
199 378 : ELSE IF (center_i == do_qmmm_center_setup_only) THEN
200 88 : qmmm_env_qm%center_qm_subsys = .FALSE.
201 88 : qmmm_env_qm%center_qm_subsys0 = .TRUE.
202 290 : ELSE IF (center_i == do_qmmm_center_every_step) THEN
203 290 : qmmm_env_qm%center_qm_subsys = .TRUE.
204 290 : qmmm_env_qm%center_qm_subsys0 = .TRUE.
205 : ELSE
206 0 : CPABORT("Unknown type of CENTER! ")
207 : END IF
208 :
209 394 : CALL section_vals_val_get(qmmm_section, "CENTER_TYPE", i_val=center_i)
210 394 : qmmm_env_qm%center_qm_subsys_pbc_aware = (center_i == do_qmmm_center_pbc_aware)
211 :
212 : ! Compatibility with the QM/MM in CPMD code
213 394 : CALL section_vals_val_get(qmmm_section, "NOCOMPATIBILITY", l_val=nocompatibility)
214 394 : qmmm_env_qm%compatibility = .NOT. nocompatibility
215 :
216 : ! Parallel scheme for the long range
217 : CALL section_vals_val_get(qmmm_section, "PARALLEL_SCHEME", &
218 394 : i_val=qmmm_env_qm%par_scheme)
219 :
220 : ! Periodic boundary condition calculation
221 394 : CALL section_vals_get(qmmm_periodic, explicit=explicit)
222 394 : qmmm_env_qm%periodic = explicit
223 : !multipole section is switched on by default; switched off only if explicitly stated
224 394 : IF (qmmm_env_qm%periodic) qmmm_env_qm%multipole = .TRUE.
225 394 : CALL section_vals_get(multipole_section, explicit=explicit)
226 394 : CALL section_vals_val_get(multipole_section, "_SECTION_PARAMETERS_", i_val=use_multipole)
227 394 : IF (explicit .AND. use_multipole == do_multipole_section_off) qmmm_env_qm%multipole = .FALSE.
228 394 : IF (explicit .AND. use_multipole == do_multipole_section_on) qmmm_env_qm%multipole = .TRUE.
229 394 : IF (qmmm_env_qm%periodic .AND. qmmm_env_qm%multipole) CALL cite_reference(Laino2006)
230 394 : IF (qmmm_coupl_type == do_qmmm_none) THEN
231 52 : IF (qmmm_env_qm%periodic) THEN
232 : CALL cp_warn(__LOCATION__, &
233 : "QMMM periodic calculation with coupling NONE was requested! "// &
234 : "Switching off the periodic keyword since periodic and non-periodic "// &
235 2 : "calculation with coupling NONE represent the same method! ")
236 : END IF
237 52 : qmmm_env_qm%periodic = .FALSE.
238 : END IF
239 :
240 : ! First Initialize Fist...
241 394 : CALL section_vals_val_set(force_env_section, "METHOD", i_val=do_fist)
242 394 : ALLOCATE (fist_env)
243 394 : CALL fist_env_create(fist_env, para_env=para_env)
244 394 : CALL fist_env_set(fist_env, qmmm=.TRUE., qmmm_env=qmmm_env_mm)
245 : CALL fist_init(fist_env, root_section, para_env, force_env_section, &
246 394 : subsys_section, use_motion_section, prev_subsys=prev_subsys)
247 :
248 : ! Get cell: mm_cell from FORCE_EVAL/SUBSYS/CELL like in MM-only Fist;
249 : ! qm_cell from FORCE_EVAL/QMMM/CELL
250 394 : CALL fist_env_get(fist_env, subsys=subsys_mm, cell=mm_cell)
251 394 : mm_cell%tag = "CELL_MM"
252 394 : cell_section => section_vals_get_subs_vals(qmmm_section, "CELL")
253 : CALL read_cell(qm_cell_small, qm_cell_small, cell_section=cell_section, &
254 394 : check_for_ref=.FALSE., para_env=para_env)
255 394 : qm_cell_small%tag = "CELL_QM"
256 :
257 : ! Set up QM/MM Options
258 : CALL setup_qmmm_vars_qm(qmmm_section, &
259 : qmmm_env_qm, &
260 : subsys_mm, &
261 : qm_atom_type, &
262 : qm_atom_index, &
263 : mm_atom_index, &
264 : qm_cell_small, &
265 : qmmm_coupl_type, &
266 : eps_mm_rspace, &
267 : qmmm_link, &
268 394 : para_env)
269 :
270 394 : qmmm_env_qm%qm_atom_index => qm_atom_index
271 394 : qmmm_env_qm%mm_atom_index => mm_atom_index
272 394 : qmmm_env_qm%eps_mm_rspace = eps_mm_rspace
273 394 : qmmm_env_qm%qmmm_coupl_type = qmmm_coupl_type
274 394 : qmmm_env_qm%qmmm_link = qmmm_link
275 394 : qmmm_env_qm%num_qm_atoms = SIZE(qm_atom_index)
276 394 : qmmm_env_qm%num_mm_atoms = SIZE(mm_atom_index)
277 394 : IF (qmmm_env_qm%image_charge) THEN
278 10 : qmmm_env_qm%num_image_mm_atoms = SIZE(qmmm_env_qm%image_charge_pot%image_mm_list)
279 10 : CALL cite_reference(Golze2013)
280 : END IF
281 :
282 : ! Duplicate structure for link atoms
283 394 : IF (qmmm_link) THEN
284 64 : IF (ASSOCIATED(mm_link_atoms)) THEN
285 186 : ALLOCATE (qmmm_env_qm%mm_link_atoms(SIZE(mm_link_atoms)))
286 512 : qmmm_env_qm%mm_link_atoms = mm_link_atoms
287 : END IF
288 : END IF
289 394 : IF (iw > 0) THEN
290 167 : WRITE (iw, '(A,I26)') " Number of QM atoms: ", qmmm_env_qm%num_qm_atoms
291 167 : WRITE (iw, '(A,I26)') " Number of MM atoms: ", qmmm_env_qm%num_mm_atoms
292 167 : IF (qmmm_env_qm%image_charge) THEN
293 5 : WRITE (iw, '(A,I8)') " Number of MM atoms with image charge: ", &
294 10 : qmmm_env_qm%num_image_mm_atoms
295 : END IF
296 167 : CALL write_cell(mm_cell, subsys_section)
297 : END IF
298 394 : CALL get_cell(qm_cell_small, abc=abc_qm)
299 394 : CALL get_cell(mm_cell, abc=abc_mm)
300 :
301 394 : IF (qmmm_env_qm%image_charge) THEN
302 40 : IF (ANY(ABS(abc_mm - abc_qm) > 1.0E-12)) THEN
303 0 : CPABORT("QM and MM box need to have the same size when using image charges")
304 : END IF
305 : END IF
306 :
307 : ! Assign charges and mm_el_pot_radius from fist_topology
308 394 : CALL fist_env_get(fist_env, fist_nonbond_env=fist_nonbond_env)
309 1180 : ALLOCATE (mm_atom_chrg(SIZE(mm_atom_index)))
310 786 : ALLOCATE (mm_el_pot_radius(SIZE(mm_atom_index)))
311 786 : ALLOCATE (mm_el_pot_radius_corr(SIZE(mm_atom_index)))
312 188174 : mm_atom_chrg = 0.0_dp
313 188174 : mm_el_pot_radius = 0.0_dp
314 188174 : mm_el_pot_radius_corr = 0.0_dp
315 :
316 : CALL assign_mm_charges_and_radius(subsys=subsys_mm, &
317 : charges=fist_nonbond_env%charges, &
318 : mm_atom_chrg=mm_atom_chrg, &
319 : mm_el_pot_radius=mm_el_pot_radius, &
320 : mm_el_pot_radius_corr=mm_el_pot_radius_corr, &
321 : mm_atom_index=mm_atom_index, &
322 : mm_link_atoms=mm_link_atoms, &
323 : mm_link_scale_factor=mm_link_scale_factor, &
324 : added_shells=added_shells, &
325 394 : shell_model=shell_model)
326 :
327 394 : qmmm_env_qm%mm_atom_chrg => mm_atom_chrg
328 394 : qmmm_env_qm%mm_el_pot_radius => mm_el_pot_radius
329 394 : qmmm_env_qm%mm_el_pot_radius_corr => mm_el_pot_radius_corr
330 394 : qmmm_env_qm%added_shells => added_shells
331 :
332 394 : qmmm_link_Imomm = .FALSE.
333 394 : IF (qmmm_link) THEN
334 : CALL setup_qmmm_links(qmmm_section, qmmm_links, mm_el_pot_radius, &
335 64 : mm_el_pot_radius_corr, mm_atom_index)
336 64 : qmmm_env_qm%qmmm_links => qmmm_links
337 :
338 64 : CALL print_qmmm_links(qmmm_section, qmmm_links)
339 :
340 64 : CALL add_set_release(qmmm_env_qm%added_charges)
341 : CALL move_or_add_atoms(qmmm_section, move_mm_charges, add_mm_charges, &
342 : mm_atom_chrg, mm_el_pot_radius, mm_el_pot_radius_corr, &
343 64 : added_charges, mm_atom_index)
344 64 : qmmm_env_qm%move_mm_charges = move_mm_charges
345 64 : qmmm_env_qm%add_mm_charges = add_mm_charges
346 64 : qmmm_env_qm%added_charges => added_charges
347 64 : IF (ASSOCIATED(qmmm_links%imomm)) qmmm_link_imomm = (SIZE(qmmm_links%imomm) /= 0)
348 : END IF
349 :
350 : CALL print_qmmm_charges(mm_atom_index, mm_atom_chrg, mm_el_pot_radius, &
351 : mm_el_pot_radius_corr, qmmm_env_qm%added_charges, &
352 394 : qmmm_env_qm%added_shells, qmmm_section, nocompatibility, shell_model)
353 394 : IF (qmmm_env_qm%image_charge) THEN
354 10 : CALL print_image_charge_info(qmmm_env_qm, qmmm_section)
355 : END IF
356 :
357 394 : CALL section_vals_val_get(qmmm_section, "DELTA_CHARGE", i_val=delta_charge)
358 394 : CALL section_vals_val_get(force_env_section, "DFT%CHARGE", i_val=orig_charge)
359 394 : CALL section_vals_val_set(force_env_section, "DFT%CHARGE", i_val=orig_charge + delta_charge)
360 :
361 394 : CALL section_vals_val_set(force_env_section, "METHOD", i_val=do_qs)
362 : CALL create_small_subsys(subsys_qm, &
363 : big_subsys=subsys_mm, small_para_env=para_env, &
364 : small_cell=qm_cell_small, sub_atom_index=qm_atom_index, &
365 : sub_atom_kind_name=qm_atom_type, para_env=para_env, &
366 : force_env_section=force_env_section, subsys_section=subsys_section, &
367 394 : ignore_outside_box=ignore_outside_box)
368 394 : IF (qmmm_link_imomm) CALL qmmm_link_Imomm_coord(qmmm_links, subsys_qm%particles%els, &
369 62 : qm_atom_index)
370 394 : ALLOCATE (qs_env)
371 394 : CALL qs_env_create(qs_env, globenv)
372 : CALL qs_init(qs_env, para_env, root_section, globenv=globenv, cp_subsys=subsys_qm, &
373 : qmmm=.TRUE., qmmm_env_qm=qmmm_env_qm, &
374 : force_env_section=force_env_section, &
375 : subsys_section=subsys_section, &
376 394 : use_motion_section=use_motion_section)
377 394 : CALL cp_subsys_release(subsys_qm)
378 :
379 394 : IF (qmmm_env_qm%periodic) THEN
380 46 : IF (.NOT. ASSOCIATED(super_cell)) THEN
381 3174 : ALLOCATE (super_cell)
382 : END IF
383 46 : CALL cell_clone(mm_cell, super_cell, tag="SUPER_CELL")
384 46 : CALL set_qs_env(qs_env, super_cell=super_cell, qmmm_periodic=qmmm_env_qm%periodic)
385 46 : CALL cell_release(super_cell)
386 : END IF
387 394 : CALL section_vals_val_set(force_env_section, "DFT%CHARGE", i_val=orig_charge)
388 394 : CALL cp_print_key_finished_output(iw, logger, print_gen, "")
389 : iw2 = cp_print_key_unit_nr(logger, qmmm_section, "PRINT%PROGRAM_BANNER", &
390 394 : extension=".qmmmLog")
391 394 : CALL qmmm_header(iw2)
392 : CALL cp_print_key_finished_output(iw2, logger, qmmm_section, &
393 394 : "PRINT%PROGRAM_BANNER")
394 : !
395 : ! Initialize MM Potential fitted with Gaussian
396 : !
397 : CALL qmmm_init_gaussian_type(qmmm_env_qm=qmmm_env_qm, &
398 : para_env=para_env, &
399 : qs_env=qs_env, &
400 : mm_atom_chrg=mm_atom_chrg, &
401 : added_charges=qmmm_env_qm%added_charges, &
402 : added_shells=qmmm_env_qm%added_shells, &
403 : print_section=print_section, &
404 394 : qmmm_section=qmmm_section)
405 : !
406 : ! Initialize the MM potential stored on vector
407 : !
408 : CALL qmmm_init_potential(qmmm_env_qm=qmmm_env_qm, &
409 : mm_cell=mm_cell, &
410 : added_charges=qmmm_env_qm%added_charges, &
411 : added_shells=qmmm_env_qm%added_shells, &
412 394 : print_section=print_section)
413 : !
414 : ! Initialize the qmmm_pw_grid
415 : !
416 394 : CALL get_qs_env(qs_env, pw_env=pw_env)
417 : CALL qmmm_pw_grid_init(qmmm_env=qmmm_env_qm, &
418 394 : pw_env=pw_env)
419 : !
420 : ! Initialize the MM periodic potential
421 : !
422 : CALL qmmm_init_periodic_potential(qmmm_env_qm=qmmm_env_qm, &
423 : qm_cell_small=qm_cell_small, &
424 : mm_cell=mm_cell, &
425 : para_env=para_env, &
426 : qs_env=qs_env, &
427 : added_charges=qmmm_env_qm%added_charges, &
428 : added_shells=qmmm_env_qm%added_shells, &
429 : qmmm_periodic=qmmm_periodic, &
430 : print_section=print_section, &
431 394 : mm_atom_chrg=mm_atom_chrg)
432 : !
433 : ! Preparing for PBC...
434 : !
435 : CALL setup_origin_mm_cell(qmmm_section, qmmm_env_qm, qm_cell_small, &
436 394 : dr=pw_env%pw_pools(pw_env%auxbas_grid)%pool%pw_grid%dr)
437 :
438 394 : CALL cell_release(qm_cell_small)
439 :
440 : ! assemble the actual qmmm_env
441 394 : qmmm_env%qs_env => qs_env
442 394 : qmmm_env%fist_env => fist_env
443 394 : qmmm_env%qm => qmmm_env_qm
444 :
445 394 : CALL section_vals_val_set(force_env_section, "METHOD", i_val=do_qmmm)
446 394 : DEALLOCATE (qm_atom_type)
447 :
448 394 : CALL timestop(handle)
449 :
450 3940 : END SUBROUTINE qmmm_env_create
451 :
452 : END MODULE qmmm_create
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