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 : !> \brief Dirichlet boundary condition data types
10 : !> \par History
11 : !> 08.2014 created [Hossein Bani-Hashemian]
12 : !> 10.2015 completely revised [Hossein Bani-Hashemian]
13 : !> \author Mohammad Hossein Bani-Hashemian
14 : ! **************************************************************************************************
15 : MODULE dirichlet_bc_types
16 :
17 : USE kinds, ONLY: dp
18 : USE pw_pool_types, ONLY: pw_pool_type
19 : USE pw_types, ONLY: pw_r3d_rs_type
20 : #include "../base/base_uses.f90"
21 :
22 : IMPLICIT NONE
23 : PRIVATE
24 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dirichlet_bc_types'
25 :
26 : ! main types
27 : TYPE :: dirichlet_bc_parameters
28 : LOGICAL :: verbose_output = .FALSE.
29 : LOGICAL :: do_dbc_cube = .FALSE.
30 : REAL(KIND=dp) :: time = 0.0_dp
31 :
32 : INTEGER :: n_aa_planar = 0
33 : INTEGER, DIMENSION(:, :), POINTER :: aa_planar_nprtn => NULL()
34 : INTEGER, DIMENSION(:), POINTER :: aa_planar_pplane => NULL()
35 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: aa_planar_xxtnt => NULL()
36 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: aa_planar_yxtnt => NULL()
37 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: aa_planar_zxtnt => NULL()
38 : REAL(KIND=dp), DIMENSION(:), POINTER :: aa_planar_vD => NULL()
39 : REAL(KIND=dp), DIMENSION(:), POINTER :: aa_planar_osc_frac => NULL()
40 : REAL(KIND=dp), DIMENSION(:), POINTER :: aa_planar_frequency => NULL()
41 : REAL(KIND=dp), DIMENSION(:), POINTER :: aa_planar_phase => NULL()
42 : REAL(KIND=dp), DIMENSION(:), POINTER :: aa_planar_sigma => NULL()
43 : REAL(KIND=dp), DIMENSION(:), POINTER :: aa_planar_thickness => NULL()
44 : LOGICAL, DIMENSION(:), POINTER :: aa_planar_is_periodic => NULL()
45 :
46 : INTEGER :: n_planar = 0
47 : INTEGER, DIMENSION(:, :), POINTER :: planar_nprtn => NULL()
48 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: planar_Avtx => NULL()
49 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: planar_Bvtx => NULL()
50 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: planar_Cvtx => NULL()
51 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: planar_Dvtx => NULL()
52 : REAL(KIND=dp), DIMENSION(:), POINTER :: planar_vD => NULL()
53 : REAL(KIND=dp), DIMENSION(:), POINTER :: planar_osc_frac => NULL()
54 : REAL(KIND=dp), DIMENSION(:), POINTER :: planar_frequency => NULL()
55 : REAL(KIND=dp), DIMENSION(:), POINTER :: planar_phase => NULL()
56 : REAL(KIND=dp), DIMENSION(:), POINTER :: planar_sigma => NULL()
57 : REAL(KIND=dp), DIMENSION(:), POINTER :: planar_thickness => NULL()
58 : LOGICAL, DIMENSION(:), POINTER :: planar_is_periodic => NULL()
59 :
60 : INTEGER :: n_aa_cylindrical = 0
61 : INTEGER, DIMENSION(:, :), POINTER :: aa_cylindrical_nprtn => NULL()
62 : INTEGER, DIMENSION(:), POINTER :: aa_cylindrical_paxis => NULL()
63 : INTEGER, DIMENSION(:), POINTER :: aa_cylindrical_nsides => NULL()
64 : INTEGER, DIMENSION(:), POINTER :: aa_cylindrical_apxtyp => NULL()
65 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: aa_cylindrical_xtnt => NULL()
66 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: aa_cylindrical_bctr => NULL()
67 : REAL(KIND=dp), DIMENSION(:), POINTER :: aa_cylindrical_brad => NULL()
68 : REAL(KIND=dp), DIMENSION(:), POINTER :: aa_cylindrical_vD => NULL()
69 : REAL(KIND=dp), DIMENSION(:), POINTER :: aa_cylindrical_osc_frac => NULL()
70 : REAL(KIND=dp), DIMENSION(:), POINTER :: aa_cylindrical_frequency => NULL()
71 : REAL(KIND=dp), DIMENSION(:), POINTER :: aa_cylindrical_phase => NULL()
72 : REAL(KIND=dp), DIMENSION(:), POINTER :: aa_cylindrical_sigma => NULL()
73 : REAL(KIND=dp), DIMENSION(:), POINTER :: aa_cylindrical_thickness => NULL()
74 : REAL(KIND=dp), DIMENSION(:), POINTER :: aa_cylindrical_sgap => NULL()
75 : LOGICAL, DIMENSION(:), POINTER :: aa_cylindrical_is_periodic => NULL()
76 :
77 : INTEGER :: n_aa_cuboidal = 0
78 : INTEGER, DIMENSION(:, :), POINTER :: aa_cuboidal_nprtn => NULL()
79 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: aa_cuboidal_xxtnt => NULL()
80 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: aa_cuboidal_yxtnt => NULL()
81 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: aa_cuboidal_zxtnt => NULL()
82 : REAL(KIND=dp), DIMENSION(:), POINTER :: aa_cuboidal_vD => NULL()
83 : REAL(KIND=dp), DIMENSION(:), POINTER :: aa_cuboidal_osc_frac => NULL()
84 : REAL(KIND=dp), DIMENSION(:), POINTER :: aa_cuboidal_frequency => NULL()
85 : REAL(KIND=dp), DIMENSION(:), POINTER :: aa_cuboidal_phase => NULL()
86 : REAL(KIND=dp), DIMENSION(:), POINTER :: aa_cuboidal_sigma => NULL()
87 : LOGICAL, DIMENSION(:), POINTER :: aa_cuboidal_is_periodic => NULL()
88 : END TYPE dirichlet_bc_parameters
89 :
90 : TYPE :: dirichlet_bc_type
91 : REAL(dp) :: v_D = 0.0_dp
92 : REAL(dp) :: osc_frac = 0.0_dp
93 : REAL(dp) :: frequency = 0.0_dp
94 : REAL(dp) :: phase = 0.0_dp
95 : INTEGER :: dbc_id = 0
96 : INTEGER :: dbc_geom = 0
97 : REAL(dp), DIMENSION(3, 8) :: vertices = 0
98 : TYPE(tile_p_type), &
99 : DIMENSION(:), POINTER :: tiles => NULL()
100 : INTEGER :: n_tiles = 0
101 : REAL(dp) :: smoothing_width = 0.0_dp
102 : END TYPE dirichlet_bc_type
103 :
104 : TYPE :: dirichlet_bc_p_type
105 : TYPE(dirichlet_bc_type), POINTER :: dirichlet_bc => NULL()
106 : END TYPE dirichlet_bc_p_type
107 :
108 : TYPE :: tile_type
109 : INTEGER :: tile_id = 0
110 : REAL(dp), DIMENSION(3, 8) :: vertices = 0
111 : TYPE(pw_r3d_rs_type), POINTER :: tile_pw => NULL()
112 : REAL(dp) :: volume = 0.0_dp
113 : END TYPE tile_type
114 :
115 : TYPE :: tile_p_type
116 : TYPE(tile_type), POINTER :: tile => NULL()
117 : END TYPE tile_p_type
118 :
119 : ! publicly accessible entities
120 : PUBLIC dirichlet_bc_type, dirichlet_bc_p_type, tile_type, tile_p_type
121 : PUBLIC dirichlet_bc_parameters
122 :
123 : PUBLIC dbc_release, &
124 : dbc_tile_release, &
125 : dbc_parameters_dealloc
126 :
127 : ! parameters
128 : INTEGER, PARAMETER, PUBLIC :: AA_PLANAR = 10, &
129 : PLANAR = 11, &
130 : CYLINDRICAL = 20, &
131 : AA_CUBOIDAL = 30
132 :
133 : INTEGER, PARAMETER, PUBLIC :: CIRCUMSCRIBED = 1, &
134 : INSCRIBED = 2
135 :
136 : INTEGER, PARAMETER, PUBLIC :: xy_plane = 110, &
137 : xz_plane = 101, &
138 : yz_plane = 011
139 :
140 : INTEGER, PARAMETER, PUBLIC :: x_axis = 100, &
141 : y_axis = 010, &
142 : z_axis = 001
143 : CONTAINS
144 :
145 : ! **************************************************************************************************
146 : !> \brief releases the defined Dirichlet boundary region
147 : !> \param contacts the DBC region to be released
148 : !> \param do_dbc_cube ...
149 : !> \param pw_pool pool of the plane wave grid
150 : !> \par History
151 : !> 08.2014 created [Hossein Bani-Hashemian]
152 : !> \author Mohammad Hossein Bani-Hashemian
153 : ! **************************************************************************************************
154 54 : SUBROUTINE dbc_release(contacts, do_dbc_cube, pw_pool)
155 :
156 : TYPE(dirichlet_bc_p_type), ALLOCATABLE, &
157 : DIMENSION(:), INTENT(INOUT) :: contacts
158 : LOGICAL, INTENT(IN) :: do_dbc_cube
159 : TYPE(pw_pool_type), INTENT(IN), OPTIONAL, POINTER :: pw_pool
160 :
161 : CHARACTER(LEN=*), PARAMETER :: routineN = 'dbc_release'
162 :
163 : INTEGER :: handle, i, n_contacts
164 :
165 54 : CALL timeset(routineN, handle)
166 :
167 54 : IF (ALLOCATED(contacts)) THEN
168 38 : n_contacts = SIZE(contacts)
169 38 : IF (do_dbc_cube) THEN
170 0 : DO i = 1, n_contacts
171 0 : CALL dbc_tile_release(contacts(i)%dirichlet_bc, pw_pool)
172 0 : DEALLOCATE (contacts(i)%dirichlet_bc)
173 : END DO
174 : ELSE
175 166 : DO i = 1, n_contacts
176 166 : DEALLOCATE (contacts(i)%dirichlet_bc)
177 : END DO
178 : END IF
179 38 : DEALLOCATE (contacts)
180 : END IF
181 :
182 54 : CALL timestop(handle)
183 :
184 54 : END SUBROUTINE dbc_release
185 :
186 : ! **************************************************************************************************
187 : !> \brief releases tiles
188 : !> \param dbc ...
189 : !> \param pw_pool pool of the plane wave grid
190 : !> \par History
191 : !> 11.2015 created [Hossein Bani-Hashemian]
192 : !> \author Mohammad Hossein Bani-Hashemian
193 : ! **************************************************************************************************
194 128 : SUBROUTINE dbc_tile_release(dbc, pw_pool)
195 :
196 : TYPE(dirichlet_bc_type), INTENT(INOUT), POINTER :: dbc
197 : TYPE(pw_pool_type), INTENT(IN), OPTIONAL, POINTER :: pw_pool
198 :
199 : CHARACTER(LEN=*), PARAMETER :: routineN = 'dbc_tile_release'
200 :
201 : INTEGER :: handle, k, n_tiles
202 :
203 128 : CALL timeset(routineN, handle)
204 :
205 128 : n_tiles = dbc%n_tiles
206 128 : IF (PRESENT(pw_pool)) THEN
207 352 : DO k = 1, n_tiles
208 224 : CALL pw_pool%give_back_pw(dbc%tiles(k)%tile%tile_pw)
209 224 : DEALLOCATE (dbc%tiles(k)%tile%tile_pw)
210 352 : DEALLOCATE (dbc%tiles(k)%tile)
211 : END DO
212 128 : DEALLOCATE (dbc%tiles)
213 : ELSE
214 0 : DO k = 1, n_tiles
215 0 : CALL dbc%tiles(k)%tile%tile_pw%release()
216 0 : DEALLOCATE (dbc%tiles(k)%tile%tile_pw)
217 0 : DEALLOCATE (dbc%tiles(k)%tile)
218 : END DO
219 0 : DEALLOCATE (dbc%tiles)
220 : END IF
221 :
222 128 : CALL timestop(handle)
223 :
224 128 : END SUBROUTINE dbc_tile_release
225 :
226 : ! **************************************************************************************************
227 : !> \brief deallocates dirichlet_bc_parameters type
228 : !> \param dbc_params dbc parameters
229 : !> \par History
230 : !> 08.2014 created [Hossein Bani-Hashemian]
231 : !> \author Mohammad Hossein Bani-Hashemian
232 : ! **************************************************************************************************
233 54 : SUBROUTINE dbc_parameters_dealloc(dbc_params)
234 :
235 : TYPE(dirichlet_bc_parameters), INTENT(INOUT) :: dbc_params
236 :
237 54 : IF (ASSOCIATED(dbc_params%aa_planar_nprtn)) DEALLOCATE (dbc_params%aa_planar_nprtn)
238 54 : IF (ASSOCIATED(dbc_params%aa_planar_pplane)) DEALLOCATE (dbc_params%aa_planar_pplane)
239 54 : IF (ASSOCIATED(dbc_params%aa_planar_xxtnt)) DEALLOCATE (dbc_params%aa_planar_xxtnt)
240 54 : IF (ASSOCIATED(dbc_params%aa_planar_yxtnt)) DEALLOCATE (dbc_params%aa_planar_yxtnt)
241 54 : IF (ASSOCIATED(dbc_params%aa_planar_zxtnt)) DEALLOCATE (dbc_params%aa_planar_zxtnt)
242 54 : IF (ASSOCIATED(dbc_params%aa_planar_vD)) DEALLOCATE (dbc_params%aa_planar_vD)
243 54 : IF (ASSOCIATED(dbc_params%aa_planar_frequency)) DEALLOCATE (dbc_params%aa_planar_frequency)
244 54 : IF (ASSOCIATED(dbc_params%aa_planar_osc_frac)) DEALLOCATE (dbc_params%aa_planar_osc_frac)
245 54 : IF (ASSOCIATED(dbc_params%aa_planar_phase)) DEALLOCATE (dbc_params%aa_planar_phase)
246 54 : IF (ASSOCIATED(dbc_params%aa_planar_sigma)) DEALLOCATE (dbc_params%aa_planar_sigma)
247 54 : IF (ASSOCIATED(dbc_params%aa_planar_thickness)) DEALLOCATE (dbc_params%aa_planar_thickness)
248 54 : IF (ASSOCIATED(dbc_params%aa_planar_is_periodic)) DEALLOCATE (dbc_params%aa_planar_is_periodic)
249 :
250 54 : IF (ASSOCIATED(dbc_params%planar_nprtn)) DEALLOCATE (dbc_params%planar_nprtn)
251 54 : IF (ASSOCIATED(dbc_params%planar_Avtx)) DEALLOCATE (dbc_params%planar_Avtx)
252 54 : IF (ASSOCIATED(dbc_params%planar_Bvtx)) DEALLOCATE (dbc_params%planar_Bvtx)
253 54 : IF (ASSOCIATED(dbc_params%planar_Cvtx)) DEALLOCATE (dbc_params%planar_Cvtx)
254 54 : IF (ASSOCIATED(dbc_params%planar_Dvtx)) DEALLOCATE (dbc_params%planar_Dvtx)
255 54 : IF (ASSOCIATED(dbc_params%planar_vD)) DEALLOCATE (dbc_params%planar_vD)
256 54 : IF (ASSOCIATED(dbc_params%planar_frequency)) DEALLOCATE (dbc_params%planar_frequency)
257 54 : IF (ASSOCIATED(dbc_params%planar_osc_frac)) DEALLOCATE (dbc_params%planar_osc_frac)
258 54 : IF (ASSOCIATED(dbc_params%planar_phase)) DEALLOCATE (dbc_params%planar_phase)
259 54 : IF (ASSOCIATED(dbc_params%planar_sigma)) DEALLOCATE (dbc_params%planar_sigma)
260 54 : IF (ASSOCIATED(dbc_params%planar_thickness)) DEALLOCATE (dbc_params%planar_thickness)
261 54 : IF (ASSOCIATED(dbc_params%planar_is_periodic)) DEALLOCATE (dbc_params%planar_is_periodic)
262 :
263 54 : IF (ASSOCIATED(dbc_params%aa_cylindrical_paxis)) DEALLOCATE (dbc_params%aa_cylindrical_paxis)
264 54 : IF (ASSOCIATED(dbc_params%aa_cylindrical_nprtn)) DEALLOCATE (dbc_params%aa_cylindrical_nprtn)
265 54 : IF (ASSOCIATED(dbc_params%aa_cylindrical_nsides)) DEALLOCATE (dbc_params%aa_cylindrical_nsides)
266 54 : IF (ASSOCIATED(dbc_params%aa_cylindrical_apxtyp)) DEALLOCATE (dbc_params%aa_cylindrical_apxtyp)
267 54 : IF (ASSOCIATED(dbc_params%aa_cylindrical_xtnt)) DEALLOCATE (dbc_params%aa_cylindrical_xtnt)
268 54 : IF (ASSOCIATED(dbc_params%aa_cylindrical_bctr)) DEALLOCATE (dbc_params%aa_cylindrical_bctr)
269 54 : IF (ASSOCIATED(dbc_params%aa_cylindrical_brad)) DEALLOCATE (dbc_params%aa_cylindrical_brad)
270 54 : IF (ASSOCIATED(dbc_params%aa_cylindrical_vD)) DEALLOCATE (dbc_params%aa_cylindrical_vD)
271 54 : IF (ASSOCIATED(dbc_params%aa_cylindrical_frequency)) DEALLOCATE (dbc_params%aa_cylindrical_frequency)
272 54 : IF (ASSOCIATED(dbc_params%aa_cylindrical_osc_frac)) DEALLOCATE (dbc_params%aa_cylindrical_osc_frac)
273 54 : IF (ASSOCIATED(dbc_params%aa_cylindrical_phase)) DEALLOCATE (dbc_params%aa_cylindrical_phase)
274 54 : IF (ASSOCIATED(dbc_params%aa_cylindrical_sigma)) DEALLOCATE (dbc_params%aa_cylindrical_sigma)
275 54 : IF (ASSOCIATED(dbc_params%aa_cylindrical_thickness)) DEALLOCATE (dbc_params%aa_cylindrical_thickness)
276 54 : IF (ASSOCIATED(dbc_params%aa_cylindrical_sgap)) DEALLOCATE (dbc_params%aa_cylindrical_sgap)
277 54 : IF (ASSOCIATED(dbc_params%aa_cylindrical_is_periodic)) DEALLOCATE (dbc_params%aa_cylindrical_is_periodic)
278 :
279 54 : IF (ASSOCIATED(dbc_params%aa_cuboidal_nprtn)) DEALLOCATE (dbc_params%aa_cuboidal_nprtn)
280 54 : IF (ASSOCIATED(dbc_params%aa_cuboidal_xxtnt)) DEALLOCATE (dbc_params%aa_cuboidal_xxtnt)
281 54 : IF (ASSOCIATED(dbc_params%aa_cuboidal_yxtnt)) DEALLOCATE (dbc_params%aa_cuboidal_yxtnt)
282 54 : IF (ASSOCIATED(dbc_params%aa_cuboidal_zxtnt)) DEALLOCATE (dbc_params%aa_cuboidal_zxtnt)
283 54 : IF (ASSOCIATED(dbc_params%aa_cuboidal_vD)) DEALLOCATE (dbc_params%aa_cuboidal_vD)
284 54 : IF (ASSOCIATED(dbc_params%aa_cuboidal_frequency)) DEALLOCATE (dbc_params%aa_cuboidal_frequency)
285 54 : IF (ASSOCIATED(dbc_params%aa_cuboidal_osc_frac)) DEALLOCATE (dbc_params%aa_cuboidal_osc_frac)
286 54 : IF (ASSOCIATED(dbc_params%aa_cuboidal_phase)) DEALLOCATE (dbc_params%aa_cuboidal_phase)
287 54 : IF (ASSOCIATED(dbc_params%aa_cuboidal_sigma)) DEALLOCATE (dbc_params%aa_cuboidal_sigma)
288 54 : IF (ASSOCIATED(dbc_params%aa_cuboidal_is_periodic)) DEALLOCATE (dbc_params%aa_cuboidal_is_periodic)
289 :
290 54 : END SUBROUTINE dbc_parameters_dealloc
291 :
292 0 : END MODULE dirichlet_bc_types
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