Line data Source code
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 : !> \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: write_cell
20 : USE cell_types, ONLY: cell_clone,&
21 : cell_release,&
22 : cell_type,&
23 : get_cell
24 : USE cp_log_handling, ONLY: cp_get_default_logger,&
25 : cp_logger_type
26 : USE cp_output_handling, ONLY: cp_print_key_finished_output,&
27 : cp_print_key_unit_nr
28 : USE cp_subsys_methods, ONLY: create_small_subsys
29 : USE cp_subsys_types, ONLY: cp_subsys_release,&
30 : cp_subsys_type
31 : USE fist_environment, ONLY: fist_init
32 : USE fist_environment_types, ONLY: fist_env_create,&
33 : fist_env_get,&
34 : fist_env_set,&
35 : fist_environment_type
36 : USE fist_nonbond_env_types, ONLY: fist_nonbond_env_type
37 : USE global_types, ONLY: global_environment_type
38 : USE header, ONLY: qmmm_header
39 : USE input_constants, ONLY: &
40 : do_fist, do_multipole_section_off, do_multipole_section_on, do_qmmm, &
41 : do_qmmm_center_every_step, do_qmmm_center_never, do_qmmm_center_pbc_aware, &
42 : do_qmmm_center_setup_only, do_qmmm_none, do_qs
43 : USE input_section_types, ONLY: section_vals_get,&
44 : section_vals_get_subs_vals,&
45 : section_vals_type,&
46 : section_vals_val_get,&
47 : section_vals_val_set
48 : USE kinds, ONLY: default_string_length,&
49 : dp
50 : USE message_passing, ONLY: mp_para_env_type
51 : USE pw_env_types, ONLY: pw_env_type
52 : USE qmmm_init, ONLY: &
53 : assign_mm_charges_and_radius, move_or_add_atoms, print_image_charge_info, &
54 : print_qmmm_charges, print_qmmm_links, qmmm_init_gaussian_type, &
55 : qmmm_init_periodic_potential, qmmm_init_potential, setup_origin_mm_cell, setup_qmmm_links, &
56 : setup_qmmm_vars_mm, setup_qmmm_vars_qm
57 : USE qmmm_links_methods, ONLY: qmmm_link_Imomm_coord
58 : USE qmmm_pw_grid, ONLY: qmmm_pw_grid_init
59 : USE qmmm_types, ONLY: qmmm_env_type
60 : USE qmmm_types_low, ONLY: add_set_release,&
61 : add_set_type,&
62 : add_shell_type,&
63 : qmmm_env_mm_create,&
64 : qmmm_env_mm_type,&
65 : qmmm_env_qm_create,&
66 : qmmm_env_qm_type,&
67 : qmmm_links_type
68 : USE qs_environment, ONLY: qs_init
69 : USE qs_environment_types, ONLY: get_qs_env,&
70 : qs_env_create,&
71 : qs_environment_type,&
72 : set_qs_env
73 : #include "./base/base_uses.f90"
74 :
75 : IMPLICIT NONE
76 : PRIVATE
77 :
78 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
79 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qmmm_create'
80 :
81 : PUBLIC :: qmmm_env_create
82 :
83 : CONTAINS
84 :
85 : ! **************************************************************************************************
86 : !> \brief ...
87 : !> \param qmmm_env ...
88 : !> \param root_section ...
89 : !> \param para_env ...
90 : !> \param globenv ...
91 : !> \param force_env_section ...
92 : !> \param qmmm_section ...
93 : !> \param subsys_section ...
94 : !> \param use_motion_section ...
95 : !> \param prev_subsys ...
96 : !> \param ignore_outside_box ...
97 : !> \par History
98 : !> 05.2004 created [fawzi]
99 : !> \author Fawzi Mohamed
100 : ! **************************************************************************************************
101 394 : SUBROUTINE qmmm_env_create(qmmm_env, root_section, para_env, globenv, &
102 : force_env_section, qmmm_section, subsys_section, use_motion_section, prev_subsys, &
103 : ignore_outside_box)
104 : TYPE(qmmm_env_type), INTENT(OUT) :: qmmm_env
105 : TYPE(section_vals_type), POINTER :: root_section
106 : TYPE(mp_para_env_type), POINTER :: para_env
107 : TYPE(global_environment_type), POINTER :: globenv
108 : TYPE(section_vals_type), POINTER :: force_env_section, qmmm_section, &
109 : subsys_section
110 : LOGICAL, INTENT(IN) :: use_motion_section
111 : TYPE(cp_subsys_type), OPTIONAL, POINTER :: prev_subsys
112 : LOGICAL, INTENT(in), OPTIONAL :: ignore_outside_box
113 :
114 : CHARACTER(len=*), PARAMETER :: routineN = 'qmmm_env_create'
115 :
116 : CHARACTER(len=default_string_length), &
117 394 : DIMENSION(:), POINTER :: qm_atom_type
118 : INTEGER :: center_i, delta_charge, handle, iw, iw2, &
119 : orig_charge, qmmm_coupl_type, &
120 : use_multipole
121 394 : INTEGER, DIMENSION(:), POINTER :: mm_atom_index, mm_link_atoms, &
122 394 : qm_atom_index
123 : LOGICAL :: add_mm_charges, explicit, &
124 : move_mm_charges, nocompatibility, &
125 : qmmm_link, qmmm_link_Imomm, shell_model
126 394 : REAL(dp), DIMENSION(:), POINTER :: mm_atom_chrg, mm_el_pot_radius, &
127 394 : mm_el_pot_radius_corr
128 : REAL(KIND=dp) :: eps_mm_rspace
129 : REAL(KIND=dp), DIMENSION(3) :: abc_mm, abc_qm
130 394 : REAL(KIND=dp), DIMENSION(:), POINTER :: fist_scale_charge_link, &
131 394 : mm_link_scale_factor
132 : TYPE(add_set_type), POINTER :: added_charges
133 : TYPE(add_shell_type), POINTER :: added_shells
134 : TYPE(cell_type), POINTER :: mm_cell, qm_cell_small, super_cell
135 : TYPE(cp_logger_type), POINTER :: logger
136 : TYPE(cp_subsys_type), POINTER :: subsys_mm, subsys_qm
137 : TYPE(fist_environment_type), POINTER :: fist_env
138 : TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env
139 : TYPE(pw_env_type), POINTER :: pw_env
140 : TYPE(qmmm_env_mm_type), POINTER :: qmmm_env_mm
141 : TYPE(qmmm_env_qm_type), POINTER :: qmmm_env_qm
142 : TYPE(qmmm_links_type), POINTER :: qmmm_links
143 : TYPE(qs_environment_type), POINTER :: qs_env
144 : TYPE(section_vals_type), POINTER :: multipole_section, print_gen, &
145 : print_section, qmmm_periodic
146 :
147 394 : CALL timeset(routineN, handle)
148 :
149 394 : NULLIFY (qm_atom_index, mm_atom_index, qm_atom_type)
150 394 : NULLIFY (qmmm_env_qm, subsys_mm, subsys_qm, mm_cell, qm_cell_small)
151 394 : NULLIFY (mm_atom_chrg, mm_el_pot_radius, qmmm_env_mm, fist_env)
152 394 : NULLIFY (mm_link_atoms, mm_link_scale_factor, qmmm_links, added_charges, added_shells)
153 394 : NULLIFY (fist_scale_charge_link, print_section, fist_nonbond_env)
154 394 : NULLIFY (print_gen, logger, mm_el_pot_radius_corr, super_cell, pw_env)
155 :
156 394 : logger => cp_get_default_logger()
157 :
158 : ! citations
159 394 : CALL cite_reference(Laino2005)
160 :
161 : ! Input section...
162 394 : IF (.NOT. ASSOCIATED(subsys_section)) THEN
163 0 : subsys_section => section_vals_get_subs_vals(force_env_section, "SUBSYS")
164 : END IF
165 394 : qmmm_periodic => section_vals_get_subs_vals(qmmm_section, "PERIODIC")
166 394 : multipole_section => section_vals_get_subs_vals(qmmm_section, "PERIODIC%MULTIPOLE")
167 394 : print_section => section_vals_get_subs_vals(qmmm_section, "PRINT")
168 394 : print_gen => section_vals_get_subs_vals(print_section, "PROGRAM_RUN_INFO")
169 394 : iw = cp_print_key_unit_nr(logger, print_gen, "", extension=".log")
170 :
171 : ! Create QM/MM Environments..
172 6304 : ALLOCATE (qmmm_env_qm)
173 394 : CALL qmmm_env_qm_create(qmmm_env_qm)
174 394 : ALLOCATE (qmmm_env_mm)
175 394 : CALL qmmm_env_mm_create(qmmm_env_mm)
176 :
177 : ! Set up QM/MM Options
178 : CALL setup_qmmm_vars_mm(qmmm_section, &
179 : qmmm_env_mm, &
180 : qm_atom_index, &
181 : mm_link_atoms, &
182 : mm_link_scale_factor, &
183 : fist_scale_charge_link, &
184 : qmmm_coupl_type, &
185 394 : qmmm_link)
186 :
187 394 : qmmm_env_mm%qm_atom_index => qm_atom_index
188 394 : qmmm_env_mm%mm_link_atoms => mm_link_atoms
189 394 : qmmm_env_mm%mm_link_scale_factor => mm_link_scale_factor
190 394 : qmmm_env_mm%fist_scale_charge_link => fist_scale_charge_link
191 394 : qmmm_env_mm%qmmm_coupl_type = qmmm_coupl_type
192 394 : qmmm_env_mm%qmmm_link = qmmm_link
193 : ! Center the qm subsys into the qm box
194 394 : CALL section_vals_val_get(qmmm_section, "CENTER", i_val=center_i)
195 394 : IF (center_i == do_qmmm_center_never) THEN
196 16 : qmmm_env_qm%center_qm_subsys = .FALSE.
197 16 : qmmm_env_qm%center_qm_subsys0 = .FALSE.
198 378 : ELSE IF (center_i == do_qmmm_center_setup_only) THEN
199 88 : qmmm_env_qm%center_qm_subsys = .FALSE.
200 88 : qmmm_env_qm%center_qm_subsys0 = .TRUE.
201 290 : ELSE IF (center_i == do_qmmm_center_every_step) THEN
202 290 : qmmm_env_qm%center_qm_subsys = .TRUE.
203 290 : qmmm_env_qm%center_qm_subsys0 = .TRUE.
204 : ELSE
205 0 : CPABORT("Unknown type of CENTER! ")
206 : END IF
207 :
208 394 : CALL section_vals_val_get(qmmm_section, "CENTER_TYPE", i_val=center_i)
209 394 : qmmm_env_qm%center_qm_subsys_pbc_aware = (center_i == do_qmmm_center_pbc_aware)
210 :
211 : ! Compatibility with the QM/MM in CPMD code
212 394 : CALL section_vals_val_get(qmmm_section, "NOCOMPATIBILITY", l_val=nocompatibility)
213 394 : qmmm_env_qm%compatibility = .NOT. nocompatibility
214 :
215 : ! Parallel scheme for the long range
216 : CALL section_vals_val_get(qmmm_section, "PARALLEL_SCHEME", &
217 394 : i_val=qmmm_env_qm%par_scheme)
218 :
219 : ! Periodic boundary condition calculation
220 394 : CALL section_vals_get(qmmm_periodic, explicit=explicit)
221 394 : qmmm_env_qm%periodic = explicit
222 : !multipole section is switched on by default; switched off only if explicitly stated
223 394 : IF (qmmm_env_qm%periodic) qmmm_env_qm%multipole = .TRUE.
224 394 : CALL section_vals_get(multipole_section, explicit=explicit)
225 394 : CALL section_vals_val_get(multipole_section, "_SECTION_PARAMETERS_", i_val=use_multipole)
226 394 : IF (explicit .AND. use_multipole == do_multipole_section_off) qmmm_env_qm%multipole = .FALSE.
227 394 : IF (explicit .AND. use_multipole == do_multipole_section_on) qmmm_env_qm%multipole = .TRUE.
228 394 : IF (qmmm_env_qm%periodic .AND. qmmm_env_qm%multipole) CALL cite_reference(Laino2006)
229 394 : IF (qmmm_coupl_type == do_qmmm_none) THEN
230 52 : IF (qmmm_env_qm%periodic) &
231 : CALL cp_warn(__LOCATION__, &
232 : "QMMM periodic calculation with coupling NONE was requested! "// &
233 : "Switching off the periodic keyword since periodic and non-periodic "// &
234 2 : "calculation with coupling NONE represent the same method! ")
235 52 : qmmm_env_qm%periodic = .FALSE.
236 : END IF
237 :
238 : ! First Initialize Fist...
239 394 : CALL section_vals_val_set(force_env_section, "METHOD", i_val=do_fist)
240 394 : ALLOCATE (fist_env)
241 394 : CALL fist_env_create(fist_env, para_env=para_env)
242 394 : CALL fist_env_set(fist_env, qmmm=.TRUE., qmmm_env=qmmm_env_mm)
243 : CALL fist_init(fist_env, root_section, para_env, force_env_section, &
244 394 : subsys_section, use_motion_section, prev_subsys=prev_subsys)
245 394 : CALL fist_env_get(fist_env, subsys=subsys_mm, cell=mm_cell)
246 394 : mm_cell%tag = "CELL_MM"
247 :
248 : ! Set up QM/MM Options
249 : CALL setup_qmmm_vars_qm(qmmm_section, &
250 : qmmm_env_qm, &
251 : subsys_mm, &
252 : qm_atom_type, &
253 : qm_atom_index, &
254 : mm_atom_index, &
255 : qm_cell_small, &
256 : qmmm_coupl_type, &
257 : eps_mm_rspace, &
258 : qmmm_link, &
259 394 : para_env)
260 :
261 394 : qmmm_env_qm%qm_atom_index => qm_atom_index
262 394 : qmmm_env_qm%mm_atom_index => mm_atom_index
263 394 : qmmm_env_qm%eps_mm_rspace = eps_mm_rspace
264 394 : qmmm_env_qm%qmmm_coupl_type = qmmm_coupl_type
265 394 : qmmm_env_qm%qmmm_link = qmmm_link
266 394 : qmmm_env_qm%num_qm_atoms = SIZE(qm_atom_index)
267 394 : qmmm_env_qm%num_mm_atoms = SIZE(mm_atom_index)
268 394 : IF (qmmm_env_qm%image_charge) THEN
269 10 : qmmm_env_qm%num_image_mm_atoms = SIZE(qmmm_env_qm%image_charge_pot%image_mm_list)
270 10 : CALL cite_reference(Golze2013)
271 : END IF
272 :
273 : ! Duplicate structure for link atoms
274 394 : IF (qmmm_link) THEN
275 64 : IF (ASSOCIATED(mm_link_atoms)) THEN
276 186 : ALLOCATE (qmmm_env_qm%mm_link_atoms(SIZE(mm_link_atoms)))
277 512 : qmmm_env_qm%mm_link_atoms = mm_link_atoms
278 : END IF
279 : END IF
280 394 : IF (iw > 0) THEN
281 167 : WRITE (iw, '(A,I26)') " Number of QM atoms: ", qmmm_env_qm%num_qm_atoms
282 167 : WRITE (iw, '(A,I26)') " Number of MM atoms: ", qmmm_env_qm%num_mm_atoms
283 167 : IF (qmmm_env_qm%image_charge) THEN
284 5 : WRITE (iw, '(A,I8)') " Number of MM atoms with image charge: ", &
285 10 : qmmm_env_qm%num_image_mm_atoms
286 : END IF
287 167 : CALL write_cell(mm_cell, subsys_section)
288 : END IF
289 394 : CALL get_cell(qm_cell_small, abc=abc_qm)
290 394 : CALL get_cell(mm_cell, abc=abc_mm)
291 :
292 394 : IF (qmmm_env_qm%image_charge) THEN
293 40 : IF (ANY(ABS(abc_mm - abc_qm) > 1.0E-12)) &
294 0 : CPABORT("QM and MM box need to have the same size when using image charges")
295 : END IF
296 :
297 : ! Assign charges and mm_el_pot_radius from fist_topology
298 394 : CALL fist_env_get(fist_env, fist_nonbond_env=fist_nonbond_env)
299 1180 : ALLOCATE (mm_atom_chrg(SIZE(mm_atom_index)))
300 786 : ALLOCATE (mm_el_pot_radius(SIZE(mm_atom_index)))
301 786 : ALLOCATE (mm_el_pot_radius_corr(SIZE(mm_atom_index)))
302 188174 : mm_atom_chrg = 0.0_dp
303 188174 : mm_el_pot_radius = 0.0_dp
304 188174 : mm_el_pot_radius_corr = 0.0_dp
305 :
306 : CALL assign_mm_charges_and_radius(subsys=subsys_mm, &
307 : charges=fist_nonbond_env%charges, &
308 : mm_atom_chrg=mm_atom_chrg, &
309 : mm_el_pot_radius=mm_el_pot_radius, &
310 : mm_el_pot_radius_corr=mm_el_pot_radius_corr, &
311 : mm_atom_index=mm_atom_index, &
312 : mm_link_atoms=mm_link_atoms, &
313 : mm_link_scale_factor=mm_link_scale_factor, &
314 : added_shells=added_shells, &
315 394 : shell_model=shell_model)
316 :
317 394 : qmmm_env_qm%mm_atom_chrg => mm_atom_chrg
318 394 : qmmm_env_qm%mm_el_pot_radius => mm_el_pot_radius
319 394 : qmmm_env_qm%mm_el_pot_radius_corr => mm_el_pot_radius_corr
320 394 : qmmm_env_qm%added_shells => added_shells
321 :
322 394 : qmmm_link_Imomm = .FALSE.
323 394 : IF (qmmm_link) THEN
324 : CALL setup_qmmm_links(qmmm_section, qmmm_links, mm_el_pot_radius, &
325 64 : mm_el_pot_radius_corr, mm_atom_index, iw)
326 64 : qmmm_env_qm%qmmm_links => qmmm_links
327 :
328 64 : CALL print_qmmm_links(qmmm_section, qmmm_links)
329 :
330 64 : CALL add_set_release(qmmm_env_qm%added_charges)
331 : CALL move_or_add_atoms(qmmm_section, move_mm_charges, add_mm_charges, &
332 : mm_atom_chrg, mm_el_pot_radius, mm_el_pot_radius_corr, &
333 64 : added_charges, mm_atom_index)
334 64 : qmmm_env_qm%move_mm_charges = move_mm_charges
335 64 : qmmm_env_qm%add_mm_charges = add_mm_charges
336 64 : qmmm_env_qm%added_charges => added_charges
337 64 : IF (ASSOCIATED(qmmm_links%imomm)) qmmm_link_imomm = (SIZE(qmmm_links%imomm) /= 0)
338 : END IF
339 :
340 : CALL print_qmmm_charges(mm_atom_index, mm_atom_chrg, mm_el_pot_radius, &
341 : mm_el_pot_radius_corr, qmmm_env_qm%added_charges, &
342 394 : qmmm_env_qm%added_shells, qmmm_section, nocompatibility, shell_model)
343 394 : IF (qmmm_env_qm%image_charge) THEN
344 10 : CALL print_image_charge_info(qmmm_env_qm, qmmm_section)
345 : END IF
346 :
347 394 : CALL section_vals_val_get(qmmm_section, "DELTA_CHARGE", i_val=delta_charge)
348 394 : CALL section_vals_val_get(force_env_section, "DFT%CHARGE", i_val=orig_charge)
349 394 : CALL section_vals_val_set(force_env_section, "DFT%CHARGE", i_val=orig_charge + delta_charge)
350 :
351 394 : CALL section_vals_val_set(force_env_section, "METHOD", i_val=do_qs)
352 : CALL create_small_subsys(subsys_qm, &
353 : big_subsys=subsys_mm, small_para_env=para_env, &
354 : small_cell=qm_cell_small, sub_atom_index=qm_atom_index, &
355 : sub_atom_kind_name=qm_atom_type, para_env=para_env, &
356 : force_env_section=force_env_section, subsys_section=subsys_section, &
357 394 : ignore_outside_box=ignore_outside_box)
358 394 : IF (qmmm_link_imomm) CALL qmmm_link_Imomm_coord(qmmm_links, subsys_qm%particles%els, &
359 62 : qm_atom_index)
360 394 : ALLOCATE (qs_env)
361 394 : CALL qs_env_create(qs_env, globenv)
362 : CALL qs_init(qs_env, para_env, root_section, globenv=globenv, cp_subsys=subsys_qm, &
363 : cell=qm_cell_small, qmmm=.TRUE., qmmm_env_qm=qmmm_env_qm, &
364 : force_env_section=force_env_section, subsys_section=subsys_section, &
365 394 : use_motion_section=use_motion_section)
366 394 : CALL cp_subsys_release(subsys_qm)
367 :
368 394 : IF (qmmm_env_qm%periodic) THEN
369 46 : IF (.NOT. ASSOCIATED(super_cell)) THEN
370 1380 : ALLOCATE (super_cell)
371 : END IF
372 46 : CALL cell_clone(mm_cell, super_cell, tag="SUPER_CELL")
373 46 : CALL set_qs_env(qs_env, super_cell=super_cell, qmmm_periodic=qmmm_env_qm%periodic)
374 46 : CALL cell_release(super_cell)
375 : END IF
376 394 : CALL section_vals_val_set(force_env_section, "DFT%CHARGE", i_val=orig_charge)
377 394 : CALL cp_print_key_finished_output(iw, logger, print_gen, "")
378 : iw2 = cp_print_key_unit_nr(logger, qmmm_section, "PRINT%PROGRAM_BANNER", &
379 394 : extension=".qmmmLog")
380 394 : CALL qmmm_header(iw2)
381 : CALL cp_print_key_finished_output(iw2, logger, qmmm_section, &
382 394 : "PRINT%PROGRAM_BANNER")
383 : !
384 : ! Initialize MM Potential fitted with Gaussian
385 : !
386 : CALL qmmm_init_gaussian_type(qmmm_env_qm=qmmm_env_qm, &
387 : para_env=para_env, &
388 : qs_env=qs_env, &
389 : mm_atom_chrg=mm_atom_chrg, &
390 : added_charges=qmmm_env_qm%added_charges, &
391 : added_shells=qmmm_env_qm%added_shells, &
392 : print_section=print_section, &
393 394 : qmmm_section=qmmm_section)
394 : !
395 : ! Initialize the MM potential stored on vector
396 : !
397 : CALL qmmm_init_potential(qmmm_env_qm=qmmm_env_qm, &
398 : mm_cell=mm_cell, &
399 : added_charges=qmmm_env_qm%added_charges, &
400 : added_shells=qmmm_env_qm%added_shells, &
401 394 : print_section=print_section)
402 : !
403 : ! Initialize the qmmm_pw_grid
404 : !
405 394 : CALL get_qs_env(qs_env, pw_env=pw_env)
406 : CALL qmmm_pw_grid_init(qmmm_env=qmmm_env_qm, &
407 394 : pw_env=pw_env)
408 : !
409 : ! Initialize the MM periodic potential
410 : !
411 : CALL qmmm_init_periodic_potential(qmmm_env_qm=qmmm_env_qm, &
412 : qm_cell_small=qm_cell_small, &
413 : mm_cell=mm_cell, &
414 : para_env=para_env, &
415 : qs_env=qs_env, &
416 : added_charges=qmmm_env_qm%added_charges, &
417 : added_shells=qmmm_env_qm%added_shells, &
418 : qmmm_periodic=qmmm_periodic, &
419 : print_section=print_section, &
420 394 : mm_atom_chrg=mm_atom_chrg)
421 : !
422 : ! Preparing for PBC...
423 : !
424 : CALL setup_origin_mm_cell(qmmm_section, qmmm_env_qm, qm_cell_small, &
425 394 : dr=pw_env%pw_pools(pw_env%auxbas_grid)%pool%pw_grid%dr)
426 :
427 394 : CALL cell_release(qm_cell_small)
428 :
429 : ! assemble the actual qmmm_env
430 394 : qmmm_env%qs_env => qs_env
431 394 : qmmm_env%fist_env => fist_env
432 394 : qmmm_env%qm => qmmm_env_qm
433 :
434 394 : CALL section_vals_val_set(force_env_section, "METHOD", i_val=do_qmmm)
435 394 : DEALLOCATE (qm_atom_type)
436 :
437 394 : CALL timestop(handle)
438 :
439 3940 : END SUBROUTINE qmmm_env_create
440 :
441 : END MODULE qmmm_create
|
