Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \author fschiff SEPT-11-06
10 : ! **************************************************************************************************
11 : MODULE mixed_environment_types
12 : USE atomic_kind_list_types, ONLY: atomic_kind_list_create,&
13 : atomic_kind_list_release,&
14 : atomic_kind_list_type
15 : USE atomic_kind_types, ONLY: atomic_kind_type
16 : USE cell_types, ONLY: cell_release,&
17 : cell_retain,&
18 : cell_type
19 : USE cp_log_handling, ONLY: cp_logger_p_type,&
20 : cp_logger_release
21 : USE cp_result_types, ONLY: cp_result_type
22 : USE cp_subsys_types, ONLY: cp_subsys_get,&
23 : cp_subsys_release,&
24 : cp_subsys_set,&
25 : cp_subsys_type
26 : USE distribution_1d_types, ONLY: distribution_1d_type
27 : USE input_section_types, ONLY: section_vals_release,&
28 : section_vals_retain,&
29 : section_vals_type
30 : USE kinds, ONLY: default_path_length,&
31 : default_string_length,&
32 : dp
33 : USE message_passing, ONLY: mp_para_env_p_type,&
34 : mp_para_env_release,&
35 : mp_para_env_type
36 : USE mixed_cdft_types, ONLY: mixed_cdft_type,&
37 : mixed_cdft_type_release
38 : USE mixed_energy_types, ONLY: deallocate_mixed_energy,&
39 : mixed_energy_type
40 : USE molecule_kind_list_types, ONLY: molecule_kind_list_create,&
41 : molecule_kind_list_release,&
42 : molecule_kind_list_type
43 : USE molecule_kind_types, ONLY: molecule_kind_type
44 : USE molecule_list_types, ONLY: molecule_list_create,&
45 : molecule_list_release,&
46 : molecule_list_type
47 : USE molecule_types, ONLY: molecule_type
48 : USE particle_list_types, ONLY: particle_list_create,&
49 : particle_list_release,&
50 : particle_list_type
51 : USE particle_types, ONLY: particle_type
52 : USE qs_rho_types, ONLY: qs_rho_p_type
53 : #include "./base/base_uses.f90"
54 :
55 : IMPLICIT NONE
56 : PRIVATE
57 :
58 : ! **************************************************************************************************
59 : !> \param mixed_env the pointer to the mixed_env
60 : !> \par History
61 : !> 11/06 Created [fschiff]
62 : !> 12/15-12/16 Mixed CDFT [Nico Holmberg]
63 : ! **************************************************************************************************
64 : TYPE mixed_environment_type
65 : TYPE(cell_type), POINTER :: cell_ref => NULL()
66 : TYPE(mixed_energy_type), POINTER :: mixed_energy => NULL()
67 : TYPE(mp_para_env_type), POINTER :: para_env => NULL()
68 : TYPE(cp_subsys_type), POINTER :: subsys => NULL()
69 : TYPE(section_vals_type), POINTER :: input => NULL()
70 : REAL(KIND=dp), DIMENSION(:), POINTER :: energies => NULL()
71 : ! Parallelization of multiple force_eval
72 : INTEGER :: ngroups = -1
73 : INTEGER, DIMENSION(:), POINTER :: group_distribution => NULL()
74 : TYPE(mp_para_env_p_type), DIMENSION(:), POINTER :: sub_para_env => NULL()
75 : TYPE(cp_logger_p_type), DIMENSION(:), POINTER :: sub_logger => NULL()
76 : REAL(KIND=dp), POINTER, DIMENSION(:) :: val => NULL()
77 : CHARACTER(LEN=default_string_length), &
78 : DIMENSION(:), POINTER :: par => NULL()
79 : REAL(KIND=dp) :: dx = 0.0_dp, lerr = 0.0_dp
80 : CHARACTER(default_path_length) :: coupling_function = ""
81 : ! Mixed CDFT control parameters
82 : LOGICAL :: do_mixed_cdft = .FALSE., do_mixed_et = .FALSE., &
83 : do_mixed_qmmm_cdft = .FALSE.
84 : INTEGER :: et_freq = -1
85 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: strength => NULL()
86 : TYPE(mixed_cdft_type), POINTER :: cdft_control => NULL()
87 : ! Densities from sunbsystem
88 : TYPE(qs_rho_p_type), DIMENSION(:), ALLOCATABLE :: subsys_dens
89 : END TYPE mixed_environment_type
90 :
91 : ! *** Public data types ***
92 :
93 : PUBLIC :: mixed_environment_type
94 :
95 : ! *** Public subroutines ***
96 :
97 : PUBLIC :: get_mixed_env, &
98 : set_mixed_env, &
99 : mixed_env_create, &
100 : mixed_env_release
101 :
102 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'mixed_environment_types'
103 :
104 : CONTAINS
105 :
106 : ! **************************************************************************************************
107 : !> \brief Get the MIXED environment.
108 : !> \param mixed_env the pointer to the mixed_env
109 : !> \param atomic_kind_set ...
110 : !> \param particle_set ...
111 : !> \param local_particles ...
112 : !> \param local_molecules ...
113 : !> \param molecule_kind_set ...
114 : !> \param molecule_set ...
115 : !> \param cell ...
116 : !> \param cell_ref ...
117 : !> \param mixed_energy ...
118 : !> \param para_env ...
119 : !> \param sub_para_env ...
120 : !> \param subsys ...
121 : !> \param input ...
122 : !> \param results ...
123 : !> \param cdft_control ...
124 : ! **************************************************************************************************
125 16617 : SUBROUTINE get_mixed_env(mixed_env, atomic_kind_set, particle_set, &
126 : local_particles, local_molecules, molecule_kind_set, &
127 : molecule_set, cell, cell_ref, &
128 : mixed_energy, para_env, sub_para_env, subsys, &
129 : input, results, cdft_control)
130 :
131 : TYPE(mixed_environment_type), INTENT(IN) :: mixed_env
132 : TYPE(atomic_kind_type), OPTIONAL, POINTER :: atomic_kind_set(:)
133 : TYPE(particle_type), OPTIONAL, POINTER :: particle_set(:)
134 : TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_particles, local_molecules
135 : TYPE(molecule_kind_type), OPTIONAL, POINTER :: molecule_kind_set(:)
136 : TYPE(molecule_type), OPTIONAL, POINTER :: molecule_set(:)
137 : TYPE(cell_type), OPTIONAL, POINTER :: cell, cell_ref
138 : TYPE(mixed_energy_type), OPTIONAL, POINTER :: mixed_energy
139 : TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env
140 : TYPE(mp_para_env_p_type), DIMENSION(:), OPTIONAL, &
141 : POINTER :: sub_para_env
142 : TYPE(cp_subsys_type), OPTIONAL, POINTER :: subsys
143 : TYPE(section_vals_type), OPTIONAL, POINTER :: input
144 : TYPE(cp_result_type), OPTIONAL, POINTER :: results
145 : TYPE(mixed_cdft_type), OPTIONAL, POINTER :: cdft_control
146 :
147 : TYPE(atomic_kind_list_type), POINTER :: atomic_kinds
148 : TYPE(molecule_kind_list_type), POINTER :: molecule_kinds
149 : TYPE(molecule_list_type), POINTER :: molecules
150 : TYPE(particle_list_type), POINTER :: particles
151 :
152 16617 : NULLIFY (atomic_kinds, particles, molecules, molecule_kinds)
153 16617 : CPASSERT(ASSOCIATED(mixed_env%subsys))
154 :
155 16617 : IF (PRESENT(input)) input => mixed_env%input
156 16617 : IF (PRESENT(cell_ref)) cell_ref => mixed_env%cell_ref
157 16617 : IF (PRESENT(mixed_energy)) mixed_energy => mixed_env%mixed_energy
158 16617 : IF (PRESENT(para_env)) para_env => mixed_env%para_env
159 16617 : IF (PRESENT(sub_para_env)) sub_para_env => mixed_env%sub_para_env
160 16617 : IF (PRESENT(cdft_control)) cdft_control => mixed_env%cdft_control
161 16617 : IF (PRESENT(subsys)) subsys => mixed_env%subsys
162 : CALL cp_subsys_get(mixed_env%subsys, &
163 : atomic_kinds=atomic_kinds, &
164 : local_molecules=local_molecules, &
165 : local_particles=local_particles, &
166 : particles=particles, &
167 : molecule_kinds=molecule_kinds, &
168 : molecules=molecules, &
169 : results=results, &
170 16617 : cell=cell)
171 16617 : IF (PRESENT(atomic_kind_set)) atomic_kind_set => atomic_kinds%els
172 16617 : IF (PRESENT(particle_set)) particle_set => particles%els
173 16617 : IF (PRESENT(molecule_kind_set)) molecule_kind_set => molecule_kinds%els
174 16617 : IF (PRESENT(molecule_set)) molecule_set => molecules%els
175 :
176 16617 : END SUBROUTINE get_mixed_env
177 :
178 : ! **************************************************************************************************
179 : !> \brief Set the MIXED environment.
180 : !> \param mixed_env the pointer to the mixed_env
181 : !> \param atomic_kind_set ...
182 : !> \param particle_set ...
183 : !> \param local_particles ...
184 : !> \param local_molecules ...
185 : !> \param molecule_kind_set ...
186 : !> \param molecule_set ...
187 : !> \param cell_ref ...
188 : !> \param mixed_energy ...
189 : !> \param subsys ...
190 : !> \param input ...
191 : !> \param sub_para_env ...
192 : !> \param cdft_control ...
193 : ! **************************************************************************************************
194 462 : SUBROUTINE set_mixed_env(mixed_env, atomic_kind_set, particle_set, &
195 : local_particles, local_molecules, molecule_kind_set, &
196 : molecule_set, cell_ref, mixed_energy, subsys, &
197 : input, sub_para_env, cdft_control)
198 :
199 : TYPE(mixed_environment_type), INTENT(INOUT) :: mixed_env
200 : TYPE(atomic_kind_type), OPTIONAL, POINTER :: atomic_kind_set(:)
201 : TYPE(particle_type), OPTIONAL, POINTER :: particle_set(:)
202 : TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_particles, local_molecules
203 : TYPE(molecule_kind_type), OPTIONAL, POINTER :: molecule_kind_set(:)
204 : TYPE(molecule_type), OPTIONAL, POINTER :: molecule_set(:)
205 : TYPE(cell_type), OPTIONAL, POINTER :: cell_ref
206 : TYPE(mixed_energy_type), OPTIONAL, POINTER :: mixed_energy
207 : TYPE(cp_subsys_type), OPTIONAL, POINTER :: subsys
208 : TYPE(section_vals_type), OPTIONAL, POINTER :: input
209 : TYPE(mp_para_env_p_type), DIMENSION(:), OPTIONAL, &
210 : POINTER :: sub_para_env
211 : TYPE(mixed_cdft_type), OPTIONAL, POINTER :: cdft_control
212 :
213 : TYPE(atomic_kind_list_type), POINTER :: atomic_kinds
214 : TYPE(molecule_kind_list_type), POINTER :: molecule_kinds
215 : TYPE(molecule_list_type), POINTER :: molecules
216 : TYPE(particle_list_type), POINTER :: particles
217 :
218 462 : IF (PRESENT(cell_ref)) THEN
219 130 : CALL cell_retain(cell_ref)
220 130 : CALL cell_release(mixed_env%cell_ref)
221 130 : mixed_env%cell_ref => cell_ref
222 : END IF
223 462 : IF (PRESENT(input)) THEN
224 130 : CALL section_vals_retain(input)
225 130 : CALL section_vals_release(mixed_env%input)
226 130 : mixed_env%input => input
227 : END IF
228 462 : IF (PRESENT(mixed_energy)) mixed_env%mixed_energy => mixed_energy
229 462 : IF (PRESENT(subsys)) THEN
230 130 : IF (ASSOCIATED(mixed_env%subsys)) THEN
231 0 : IF (.NOT. ASSOCIATED(mixed_env%subsys, subsys)) THEN
232 0 : CALL cp_subsys_release(mixed_env%subsys)
233 : END IF
234 : END IF
235 130 : mixed_env%subsys => subsys
236 : END IF
237 462 : IF (PRESENT(sub_para_env)) THEN
238 0 : mixed_env%sub_para_env => sub_para_env
239 : END IF
240 462 : IF (PRESENT(cdft_control)) mixed_env%cdft_control => cdft_control
241 462 : IF (PRESENT(atomic_kind_set)) THEN
242 : CALL atomic_kind_list_create(atomic_kinds, &
243 0 : els_ptr=atomic_kind_set)
244 : CALL cp_subsys_set(mixed_env%subsys, &
245 0 : atomic_kinds=atomic_kinds)
246 0 : CALL atomic_kind_list_release(atomic_kinds)
247 : END IF
248 462 : IF (PRESENT(particle_set)) THEN
249 : CALL particle_list_create(particles, &
250 0 : els_ptr=particle_set)
251 : CALL cp_subsys_set(mixed_env%subsys, &
252 0 : particles=particles)
253 0 : CALL particle_list_release(particles)
254 : END IF
255 462 : IF (PRESENT(local_particles)) THEN
256 : CALL cp_subsys_set(mixed_env%subsys, &
257 130 : local_particles=local_particles)
258 : END IF
259 462 : IF (PRESENT(local_molecules)) THEN
260 : CALL cp_subsys_set(mixed_env%subsys, &
261 130 : local_molecules=local_molecules)
262 : END IF
263 462 : IF (PRESENT(molecule_kind_set)) THEN
264 0 : CALL molecule_kind_list_create(molecule_kinds, els_ptr=molecule_kind_set)
265 0 : CALL cp_subsys_set(mixed_env%subsys, molecule_kinds=molecule_kinds)
266 0 : CALL molecule_kind_list_release(molecule_kinds)
267 : END IF
268 462 : IF (PRESENT(molecule_set)) THEN
269 0 : CALL molecule_list_create(molecules, els_ptr=molecule_set)
270 0 : CALL cp_subsys_set(mixed_env%subsys, molecules=molecules)
271 0 : CALL molecule_list_release(molecules)
272 : END IF
273 :
274 462 : END SUBROUTINE set_mixed_env
275 :
276 : ! **************************************************************************************************
277 : !> \brief allocates and intitializes a mixed_env
278 : !> \param mixed_env the object to create
279 : !> \param para_env the parallel environment for the qs_env
280 : !> \author fschiff 11.06
281 : ! **************************************************************************************************
282 130 : SUBROUTINE mixed_env_create(mixed_env, para_env)
283 : TYPE(mixed_environment_type), INTENT(OUT) :: mixed_env
284 : TYPE(mp_para_env_type), INTENT(IN), TARGET :: para_env
285 :
286 130 : mixed_env%para_env => para_env
287 130 : CALL mixed_env%para_env%retain()
288 130 : END SUBROUTINE mixed_env_create
289 :
290 : ! **************************************************************************************************
291 : !> \brief releases the given mixed_env (see doc/ReferenceCounting.html)
292 : !> \param mixed_env the object to release
293 : !> \author fschiff 11.06
294 : ! **************************************************************************************************
295 130 : SUBROUTINE mixed_env_release(mixed_env)
296 : TYPE(mixed_environment_type), INTENT(INOUT) :: mixed_env
297 :
298 : INTEGER :: i, ngroups
299 :
300 130 : ngroups = SIZE(mixed_env%sub_para_env)
301 340 : DO i = 1, ngroups
302 340 : IF (ASSOCIATED(mixed_env%sub_para_env(i)%para_env)) THEN
303 130 : CALL cp_logger_release(mixed_env%sub_logger(i)%p)
304 130 : CALL mp_para_env_release(mixed_env%sub_para_env(i)%para_env)
305 : END IF
306 : END DO
307 130 : DEALLOCATE (mixed_env%sub_para_env)
308 130 : DEALLOCATE (mixed_env%sub_logger)
309 130 : DEALLOCATE (mixed_env%energies)
310 130 : IF (ASSOCIATED(mixed_env%par)) THEN
311 42 : DEALLOCATE (mixed_env%par)
312 : END IF
313 130 : IF (ASSOCIATED(mixed_env%val)) THEN
314 42 : DEALLOCATE (mixed_env%val)
315 : END IF
316 130 : CALL cell_release(mixed_env%cell_ref)
317 130 : CALL mp_para_env_release(mixed_env%para_env)
318 130 : CALL deallocate_mixed_energy(mixed_env%mixed_energy)
319 130 : CALL cp_subsys_release(mixed_env%subsys)
320 130 : CALL section_vals_release(mixed_env%input)
321 130 : IF (ASSOCIATED(mixed_env%group_distribution)) THEN
322 130 : DEALLOCATE (mixed_env%group_distribution)
323 : END IF
324 130 : IF (ASSOCIATED(mixed_env%cdft_control)) &
325 72 : CALL mixed_cdft_type_release(mixed_env%cdft_control)
326 130 : IF (ASSOCIATED(mixed_env%strength)) &
327 72 : DEALLOCATE (mixed_env%strength)
328 :
329 130 : END SUBROUTINE mixed_env_release
330 :
331 0 : END MODULE mixed_environment_types
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