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 Reading of input parameters for the pw_poisson-modules.
10 : !> \par History
11 : !> 01.2014 Code moved into separate module to make pw_poisson-modules
12 : !> independet from input_section_types and input_constants.
13 : !> \author Ole Schuett
14 : ! **************************************************************************************************
15 : MODULE pw_poisson_read_input
16 : USE cell_types, ONLY: use_perd_none,&
17 : use_perd_x,&
18 : use_perd_xy,&
19 : use_perd_xyz,&
20 : use_perd_xz,&
21 : use_perd_y,&
22 : use_perd_yz,&
23 : use_perd_z
24 : USE dirichlet_bc_types, ONLY: xy_plane,&
25 : xz_plane,&
26 : yz_plane
27 : USE input_section_types, ONLY: section_vals_get,&
28 : section_vals_get_subs_vals,&
29 : section_vals_type,&
30 : section_vals_val_get
31 : USE kinds, ONLY: dp
32 : USE ps_wavelet_types, ONLY: WAVELET0D,&
33 : WAVELET2D,&
34 : WAVELET3D
35 : USE pw_poisson_types, ONLY: &
36 : do_ewald_none, pw_poisson_analytic, pw_poisson_implicit, pw_poisson_mt, &
37 : pw_poisson_multipole, pw_poisson_none, pw_poisson_parameter_type, pw_poisson_periodic, &
38 : pw_poisson_wavelet
39 : #include "./base/base_uses.f90"
40 :
41 : IMPLICIT NONE
42 : PRIVATE
43 :
44 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'pw_poisson_read_input'
45 :
46 : PUBLIC :: pw_poisson_read_parameters
47 :
48 : CONTAINS
49 :
50 : ! **************************************************************************************************
51 : !> \brief Reads the POISSON input-section and into pw_poisson_parameter_type.
52 : !> \param poisson_section ...
53 : !> \param params ...
54 : !> \par History
55 : !> 01.2014 Code moved into separate module from pw_poisson_types,
56 : !> pw_poisson_methods and ps_wavelet_types.
57 : !> \author Ole Schuett
58 : ! **************************************************************************************************
59 41612 : SUBROUTINE pw_poisson_read_parameters(poisson_section, params)
60 : TYPE(section_vals_type), POINTER :: poisson_section
61 : TYPE(pw_poisson_parameter_type), INTENT(INOUT) :: params
62 :
63 : INTEGER :: periodic
64 : TYPE(section_vals_type), POINTER :: mt_section, wavelet_section
65 :
66 20806 : NULLIFY (mt_section, wavelet_section)
67 :
68 20806 : CALL section_vals_val_get(poisson_section, "POISSON_SOLVER", i_val=params%solver)
69 :
70 : ! Decoding PERIODIC depending on chosen solver,
71 : ! because not all solvers support every possible periodicity
72 20806 : CALL section_vals_val_get(poisson_section, "PERIODIC", i_val=periodic)
73 40756 : SELECT CASE (params%solver)
74 : CASE (pw_poisson_periodic, pw_poisson_analytic, pw_poisson_mt, pw_poisson_multipole, &
75 : pw_poisson_implicit)
76 19950 : CALL decode_periodic_green(periodic, params)
77 : CASE (pw_poisson_wavelet)
78 856 : CALL decode_periodic_wavelet(periodic, params)
79 : CASE (pw_poisson_none)
80 : CASE default
81 20806 : CPABORT("")
82 : END SELECT
83 :
84 : ! Set Ewald default to NONE
85 20806 : params%ewald_type = do_ewald_none
86 :
87 : ! parsing MT subsection
88 20806 : mt_section => section_vals_get_subs_vals(poisson_section, "MT")
89 20806 : CALL section_vals_val_get(mt_section, "REL_CUTOFF", r_val=params%mt_rel_cutoff)
90 20806 : CALL section_vals_val_get(mt_section, "ALPHA", r_val=params%mt_alpha)
91 :
92 : ! parsing WAVELET subsection
93 20806 : wavelet_section => section_vals_get_subs_vals(poisson_section, "WAVELET")
94 20806 : CALL section_vals_val_get(wavelet_section, "SCF_TYPE", i_val=params%wavelet_scf_type)
95 :
96 : ! parsing IMPLICIT subsection
97 20806 : CALL ps_implicit_read_parameters(poisson_section, params)
98 :
99 20806 : END SUBROUTINE pw_poisson_read_parameters
100 :
101 : ! **************************************************************************************************
102 : !> \brief Helper routien for pw_poisson_read_parameters
103 : !> \param periodic ...
104 : !> \param params ...
105 : !> \author Ole Schuett
106 : ! **************************************************************************************************
107 19950 : SUBROUTINE decode_periodic_green(periodic, params)
108 : INTEGER, INTENT(IN) :: periodic
109 : TYPE(pw_poisson_parameter_type), INTENT(INOUT) :: params
110 :
111 19950 : SELECT CASE (periodic)
112 : CASE (use_perd_x)
113 8 : params%periodic = (/1, 0, 0/)
114 : CASE (use_perd_y)
115 8 : params%periodic = (/0, 1, 0/)
116 : CASE (use_perd_z)
117 8 : params%periodic = (/0, 0, 1/)
118 : CASE (use_perd_xy)
119 16 : params%periodic = (/1, 1, 0/)
120 : CASE (use_perd_xz)
121 8 : params%periodic = (/1, 0, 1/)
122 : CASE (use_perd_yz)
123 16 : params%periodic = (/0, 1, 1/)
124 : CASE (use_perd_xyz)
125 74128 : params%periodic = (/1, 1, 1/)
126 : CASE (use_perd_none)
127 5608 : params%periodic = (/0, 0, 0/)
128 : CASE DEFAULT
129 19950 : CPABORT("")
130 : END SELECT
131 : ! check for consistent use of periodicity (cell <-> Poisson solver)
132 : !CPPostcondition(ALL(perd == cell%perd),cp_fatal_level,routineP,failure)
133 :
134 19950 : END SUBROUTINE decode_periodic_green
135 :
136 : ! **************************************************************************************************
137 : !> \brief Helper routien for pw_poisson_read_parameters
138 : !> \param periodic ...
139 : !> \param params ...
140 : !> \author Ole Schuett
141 : ! **************************************************************************************************
142 856 : SUBROUTINE decode_periodic_wavelet(periodic, params)
143 : INTEGER, INTENT(IN) :: periodic
144 : TYPE(pw_poisson_parameter_type), INTENT(INOUT) :: params
145 :
146 856 : params%wavelet_special_dimension = 0
147 :
148 1390 : SELECT CASE (periodic)
149 : CASE (use_perd_none)
150 534 : params%wavelet_geocode = "F"
151 534 : params%wavelet_method = WAVELET0D
152 : CASE (use_perd_xz)
153 2 : params%wavelet_geocode = "S"
154 2 : params%wavelet_method = WAVELET2D
155 2 : params%wavelet_special_dimension = 2
156 : CASE (use_perd_xyz)
157 320 : params%wavelet_geocode = "P"
158 320 : params%wavelet_method = WAVELET3D
159 : CASE (use_perd_x, use_perd_y, use_perd_z, use_perd_xy, use_perd_yz)
160 0 : CPABORT("Poisson solver for this periodicity not yet implemented")
161 : CASE DEFAULT
162 856 : CPABORT("")
163 : END SELECT
164 :
165 856 : END SUBROUTINE decode_periodic_wavelet
166 :
167 : ! **************************************************************************************************
168 : !> \brief Reads the subsection IMPLICIT and initializes corresponding parameters in
169 : !> pw_poisson_parameter_type
170 : !> \param poisson_section poisson section to be read from input
171 : !> \param params poisson_env parameters
172 : !> \par History
173 : !> 08.2014 created [Hossein Bani-Hashemian]
174 : !> \author Mohammad Hossein Bani-Hashemian
175 : ! **************************************************************************************************
176 41612 : SUBROUTINE ps_implicit_read_parameters(poisson_section, params)
177 : TYPE(section_vals_type), POINTER :: poisson_section
178 : TYPE(pw_poisson_parameter_type), INTENT(INOUT) :: params
179 :
180 : LOGICAL :: has_dielectric
181 : TYPE(section_vals_type), POINTER :: dbc_section, dielectric_section, &
182 : ps_implicit_section
183 :
184 20806 : NULLIFY (ps_implicit_section, dielectric_section, dbc_section)
185 :
186 : ! parsing IMPLICIT subsection
187 20806 : ps_implicit_section => section_vals_get_subs_vals(poisson_section, "IMPLICIT")
188 : CALL section_vals_val_get(ps_implicit_section, "BOUNDARY_CONDITIONS", &
189 20806 : i_val=params%ps_implicit_params%boundary_condition)
190 : CALL section_vals_val_get(ps_implicit_section, "ZERO_INITIAL_GUESS", &
191 20806 : l_val=params%ps_implicit_params%zero_initial_guess)
192 20806 : CALL section_vals_val_get(ps_implicit_section, "max_iter", i_val=params%ps_implicit_params%max_iter)
193 20806 : CALL section_vals_val_get(ps_implicit_section, "tol", r_val=params%ps_implicit_params%tol)
194 20806 : CALL section_vals_val_get(ps_implicit_section, "omega", r_val=params%ps_implicit_params%omega)
195 : CALL section_vals_val_get(ps_implicit_section, "neumann_directions", &
196 20806 : i_val=params%ps_implicit_params%neumann_directions)
197 :
198 : ! parsing DIELECTRIC subsection
199 20806 : dielectric_section => section_vals_get_subs_vals(ps_implicit_section, "DIELECTRIC")
200 20806 : CALL section_vals_get(dielectric_section, explicit=has_dielectric)
201 20806 : params%has_dielectric = has_dielectric
202 20806 : CALL dielectric_read_parameters(dielectric_section, params)
203 :
204 : ! parsing DIRICHLET_BC subsection
205 20806 : dbc_section => section_vals_get_subs_vals(ps_implicit_section, "DIRICHLET_BC")
206 20806 : CALL dirichlet_bc_read_parameters(dbc_section, params)
207 :
208 20806 : END SUBROUTINE ps_implicit_read_parameters
209 :
210 : ! **************************************************************************************************
211 : !> \brief Reads the subsection DIELECTRIC and initializes corresponding parameters in
212 : !> pw_poisson_parameter_type
213 : !> \param dielectric_section dielectric section to be read from input
214 : !> \param params poisson_env parameters
215 : !> \par History
216 : !> 07.2015 created [Hossein Bani-Hashemian]
217 : !> \author Mohammad Hossein Bani-Hashemian
218 : ! **************************************************************************************************
219 62418 : SUBROUTINE dielectric_read_parameters(dielectric_section, params)
220 : TYPE(section_vals_type), POINTER :: dielectric_section
221 : TYPE(pw_poisson_parameter_type), INTENT(INOUT) :: params
222 :
223 : INTEGER :: i, n_aac_rep, n_xaaa_rep
224 : LOGICAL :: aa_cuboidal_explicit, &
225 : xaa_annular_explicit
226 : REAL(dp) :: eps, zeta
227 20806 : REAL(dp), DIMENSION(:), POINTER :: aa_cuboidal_xxtnt, aa_cuboidal_yxtnt, aa_cuboidal_zxtnt, &
228 20806 : xaa_annular_bctr, xaa_annular_brad, xaa_annular_xxtnt
229 : TYPE(section_vals_type), POINTER :: aa_cuboidal_section, xaa_annular_section
230 :
231 : CALL section_vals_val_get(dielectric_section, "DIELECTRIC_CORE_CORRECTION", &
232 20806 : l_val=params%dielectric_params%dielec_core_correction)
233 : CALL section_vals_val_get(dielectric_section, "DIELECTRIC_FUNCTION_TYPE", &
234 20806 : i_val=params%dielectric_params%dielec_functiontype)
235 20806 : CALL section_vals_val_get(dielectric_section, "epsilon", r_val=params%dielectric_params%eps0)
236 20806 : CALL section_vals_val_get(dielectric_section, "rho_min", r_val=params%dielectric_params%rho_min)
237 20806 : CALL section_vals_val_get(dielectric_section, "rho_max", r_val=params%dielectric_params%rho_max)
238 : CALL section_vals_val_get(dielectric_section, "DERIVATIVE_METHOD", &
239 20806 : i_val=params%dielectric_params%derivative_method)
240 :
241 20806 : aa_cuboidal_section => section_vals_get_subs_vals(dielectric_section, "DIELEC_AA_CUBOIDAL")
242 20806 : xaa_annular_section => section_vals_get_subs_vals(dielectric_section, "DIELEC_XAA_ANNULAR")
243 20806 : CALL section_vals_get(aa_cuboidal_section, explicit=aa_cuboidal_explicit, n_repetition=n_aac_rep)
244 20806 : CALL section_vals_get(xaa_annular_section, explicit=xaa_annular_explicit, n_repetition=n_xaaa_rep)
245 :
246 20806 : IF (params%solver .EQ. pw_poisson_implicit) THEN
247 :
248 54 : IF (aa_cuboidal_explicit) THEN
249 2 : params%dielectric_params%n_aa_cuboidal = n_aac_rep
250 : ALLOCATE (params%dielectric_params%aa_cuboidal_xxtnt(2, n_aac_rep), &
251 : params%dielectric_params%aa_cuboidal_yxtnt(2, n_aac_rep), &
252 : params%dielectric_params%aa_cuboidal_zxtnt(2, n_aac_rep), &
253 : params%dielectric_params%aa_cuboidal_eps(n_aac_rep), &
254 22 : params%dielectric_params%aa_cuboidal_zeta(n_aac_rep))
255 2 : NULLIFY (aa_cuboidal_xxtnt, aa_cuboidal_yxtnt, aa_cuboidal_zxtnt)
256 4 : DO i = 1, n_aac_rep
257 2 : CALL section_vals_val_get(aa_cuboidal_section, "epsilon", i_rep_section=i, r_val=eps)
258 2 : CALL section_vals_val_get(aa_cuboidal_section, "zeta", i_rep_section=i, r_val=zeta)
259 2 : CALL section_vals_val_get(aa_cuboidal_section, "X_xtnt", i_rep_section=i, r_vals=aa_cuboidal_xxtnt)
260 2 : CALL section_vals_val_get(aa_cuboidal_section, "Y_xtnt", i_rep_section=i, r_vals=aa_cuboidal_yxtnt)
261 2 : CALL section_vals_val_get(aa_cuboidal_section, "Z_xtnt", i_rep_section=i, r_vals=aa_cuboidal_zxtnt)
262 2 : params%dielectric_params%aa_cuboidal_eps(i) = eps
263 2 : params%dielectric_params%aa_cuboidal_zeta(i) = zeta
264 6 : params%dielectric_params%aa_cuboidal_xxtnt(:, i) = aa_cuboidal_xxtnt
265 6 : params%dielectric_params%aa_cuboidal_yxtnt(:, i) = aa_cuboidal_yxtnt
266 10 : params%dielectric_params%aa_cuboidal_zxtnt(:, i) = aa_cuboidal_zxtnt
267 : END DO
268 : ELSE
269 52 : params%dielectric_params%n_aa_cuboidal = 0
270 : END IF
271 :
272 54 : IF (xaa_annular_explicit) THEN
273 4 : params%dielectric_params%n_xaa_annular = n_xaaa_rep
274 : ALLOCATE (params%dielectric_params%xaa_annular_xxtnt(2, n_xaaa_rep), &
275 : params%dielectric_params%xaa_annular_bctr(2, n_xaaa_rep), &
276 : params%dielectric_params%xaa_annular_brad(2, n_xaaa_rep), &
277 : params%dielectric_params%xaa_annular_eps(n_xaaa_rep), &
278 44 : params%dielectric_params%xaa_annular_zeta(n_xaaa_rep))
279 4 : NULLIFY (xaa_annular_xxtnt, xaa_annular_bctr, xaa_annular_brad)
280 8 : DO i = 1, n_xaaa_rep
281 4 : CALL section_vals_val_get(xaa_annular_section, "epsilon", i_rep_section=i, r_val=eps)
282 4 : CALL section_vals_val_get(xaa_annular_section, "zeta", i_rep_section=i, r_val=zeta)
283 4 : CALL section_vals_val_get(xaa_annular_section, "X_xtnt", i_rep_section=i, r_vals=xaa_annular_xxtnt)
284 4 : CALL section_vals_val_get(xaa_annular_section, "BASE_CENTER", i_rep_section=i, r_vals=xaa_annular_bctr)
285 4 : CALL section_vals_val_get(xaa_annular_section, "BASE_RADII", i_rep_section=i, r_vals=xaa_annular_brad)
286 4 : params%dielectric_params%xaa_annular_eps(i) = eps
287 4 : params%dielectric_params%xaa_annular_zeta(i) = zeta
288 12 : params%dielectric_params%xaa_annular_xxtnt(:, i) = xaa_annular_xxtnt
289 12 : params%dielectric_params%xaa_annular_bctr(:, i) = xaa_annular_bctr
290 20 : params%dielectric_params%xaa_annular_brad(:, i) = xaa_annular_brad
291 : END DO
292 : ELSE
293 50 : params%dielectric_params%n_xaa_annular = 0
294 : END IF
295 :
296 : END IF
297 :
298 20806 : END SUBROUTINE dielectric_read_parameters
299 :
300 : ! **************************************************************************************************
301 : !> \brief Reads the subsection DIRICHLET_BC and initializes corresponding parameters in
302 : !> pw_poisson_parameter_type
303 : !> \param dbc_section dirichlet_bc section to be read from input
304 : !> \param params poisson_env parameters
305 : !> \par History
306 : !> 08.2014 created [Hossein Bani-Hashemian]
307 : !> 07.2015 refactored [Hossein Bani-Hashemian]
308 : !> 10.2015 revised [Hossein Bani-Hashemian]
309 : !> \author Mohammad Hossein Bani-Hashemian
310 : ! **************************************************************************************************
311 104030 : SUBROUTINE dirichlet_bc_read_parameters(dbc_section, params)
312 : TYPE(section_vals_type), POINTER :: dbc_section
313 : TYPE(pw_poisson_parameter_type), INTENT(INOUT) :: params
314 :
315 : INTEGER :: aa_cylindrical_apxtyp, aa_cylindrical_nsides, i, n_aac_rep, n_aacyl_rep, &
316 : n_aap_rep, n_p_rep, parallel_axis, parallel_plane
317 20806 : INTEGER, DIMENSION(:), POINTER :: aa_cuboidal_nprtn, aa_cylindrical_nprtn, &
318 20806 : aa_planar_nprtn, planar_nprtn
319 : LOGICAL :: aa_cuboidal_explicit, &
320 : aa_cylindrical_explicit, &
321 : aa_planar_explicit, is_periodic, &
322 : planar_explicit
323 : REAL(dp) :: aa_cylindrical_brad, delta_alpha, freq, &
324 : intercept, osc_frac, phase, sigma, &
325 : thickness, v_D
326 20806 : REAL(dp), DIMENSION(:), POINTER :: aa_cuboidal_xxtnt, aa_cuboidal_yxtnt, aa_cuboidal_zxtnt, &
327 20806 : aa_cylindrical_bctr, aa_cylindrical_xtnt, aa_planar_xxtnt, aa_planar_yxtnt, &
328 20806 : aa_planar_zxtnt, planar_Avtx, planar_Bvtx, planar_Cvtx
329 : TYPE(section_vals_type), POINTER :: aa_cuboidal_section, &
330 : aa_cylindrical_section, &
331 : aa_planar_section, planar_section
332 :
333 20806 : CALL section_vals_val_get(dbc_section, "VERBOSE_OUTPUT", l_val=params%dbc_params%verbose_output)
334 20806 : aa_planar_section => section_vals_get_subs_vals(dbc_section, "AA_PLANAR")
335 20806 : planar_section => section_vals_get_subs_vals(dbc_section, "PLANAR")
336 20806 : aa_cylindrical_section => section_vals_get_subs_vals(dbc_section, "AA_CYLINDRICAL")
337 20806 : aa_cuboidal_section => section_vals_get_subs_vals(dbc_section, "AA_CUBOIDAL")
338 20806 : CALL section_vals_get(aa_planar_section, explicit=aa_planar_explicit, n_repetition=n_aap_rep)
339 20806 : CALL section_vals_get(planar_section, explicit=planar_explicit, n_repetition=n_p_rep)
340 20806 : CALL section_vals_get(aa_cylindrical_section, explicit=aa_cylindrical_explicit, n_repetition=n_aacyl_rep)
341 20806 : CALL section_vals_get(aa_cuboidal_section, explicit=aa_cuboidal_explicit, n_repetition=n_aac_rep)
342 :
343 20806 : IF (params%solver .EQ. pw_poisson_implicit) THEN
344 :
345 54 : IF (aa_planar_explicit) THEN
346 16 : params%dbc_params%n_aa_planar = n_aap_rep
347 : ALLOCATE (params%dbc_params%aa_planar_nprtn(3, n_aap_rep), &
348 : params%dbc_params%aa_planar_pplane(n_aap_rep), &
349 : params%dbc_params%aa_planar_xxtnt(2, n_aap_rep), &
350 : params%dbc_params%aa_planar_yxtnt(2, n_aap_rep), &
351 : params%dbc_params%aa_planar_zxtnt(2, n_aap_rep), &
352 : params%dbc_params%aa_planar_vD(n_aap_rep), &
353 : params%dbc_params%aa_planar_frequency(n_aap_rep), &
354 : params%dbc_params%aa_planar_phase(n_aap_rep), &
355 : params%dbc_params%aa_planar_osc_frac(n_aap_rep), &
356 : params%dbc_params%aa_planar_sigma(n_aap_rep), &
357 : params%dbc_params%aa_planar_thickness(n_aap_rep), &
358 400 : params%dbc_params%aa_planar_is_periodic(n_aap_rep))
359 16 : NULLIFY (aa_planar_nprtn, aa_planar_xxtnt, aa_planar_yxtnt, aa_planar_zxtnt)
360 40 : DO i = 1, n_aap_rep
361 24 : CALL section_vals_val_get(aa_planar_section, "v_D", i_rep_section=i, r_val=v_D)
362 24 : CALL section_vals_val_get(aa_planar_section, "OSCILLATING_FRACTION", i_rep_section=i, r_val=osc_frac)
363 24 : CALL section_vals_val_get(aa_planar_section, "FREQUENCY", i_rep_section=i, r_val=freq)
364 24 : CALL section_vals_val_get(aa_planar_section, "PHASE", i_rep_section=i, r_val=phase)
365 24 : CALL section_vals_val_get(aa_planar_section, "SIGMA", i_rep_section=i, r_val=sigma)
366 24 : CALL section_vals_val_get(aa_planar_section, "THICKNESS", i_rep_section=i, r_val=thickness)
367 24 : CALL section_vals_val_get(aa_planar_section, "PERIODIC_REGION", i_rep_section=i, l_val=is_periodic)
368 24 : params%dbc_params%aa_planar_vD(i) = v_D
369 24 : params%dbc_params%aa_planar_frequency(i) = freq
370 24 : params%dbc_params%aa_planar_phase(i) = phase
371 24 : params%dbc_params%aa_planar_osc_frac(i) = osc_frac
372 24 : params%dbc_params%aa_planar_sigma(i) = sigma
373 24 : params%dbc_params%aa_planar_thickness(i) = thickness
374 24 : params%dbc_params%aa_planar_is_periodic(i) = is_periodic
375 :
376 24 : CALL section_vals_val_get(aa_planar_section, "PARALLEL_PLANE", i_rep_section=i, i_val=parallel_plane)
377 24 : CALL section_vals_val_get(aa_planar_section, "INTERCEPT", i_rep_section=i, r_val=intercept)
378 40 : SELECT CASE (parallel_plane)
379 : CASE (xy_plane)
380 2 : params%dbc_params%aa_planar_pplane(i) = xy_plane
381 2 : CALL section_vals_val_get(aa_planar_section, "X_xtnt", i_rep_section=i, r_vals=aa_planar_xxtnt)
382 2 : CALL section_vals_val_get(aa_planar_section, "Y_xtnt", i_rep_section=i, r_vals=aa_planar_yxtnt)
383 6 : params%dbc_params%aa_planar_xxtnt(:, i) = aa_planar_xxtnt
384 6 : params%dbc_params%aa_planar_yxtnt(:, i) = aa_planar_yxtnt
385 6 : params%dbc_params%aa_planar_zxtnt(:, i) = intercept
386 :
387 2 : CALL section_vals_val_get(aa_planar_section, "N_PRTN", i_rep_section=i, i_vals=aa_planar_nprtn)
388 2 : params%dbc_params%aa_planar_nprtn(1, i) = aa_planar_nprtn(1)
389 2 : params%dbc_params%aa_planar_nprtn(2, i) = aa_planar_nprtn(2)
390 2 : params%dbc_params%aa_planar_nprtn(3, i) = 1
391 : CASE (yz_plane)
392 20 : params%dbc_params%aa_planar_pplane(i) = yz_plane
393 20 : CALL section_vals_val_get(aa_planar_section, "Y_xtnt", i_rep_section=i, r_vals=aa_planar_yxtnt)
394 20 : CALL section_vals_val_get(aa_planar_section, "Z_xtnt", i_rep_section=i, r_vals=aa_planar_zxtnt)
395 60 : params%dbc_params%aa_planar_xxtnt(:, i) = intercept
396 60 : params%dbc_params%aa_planar_yxtnt(:, i) = aa_planar_yxtnt
397 60 : params%dbc_params%aa_planar_zxtnt(:, i) = aa_planar_zxtnt
398 :
399 20 : CALL section_vals_val_get(aa_planar_section, "N_PRTN", i_rep_section=i, i_vals=aa_planar_nprtn)
400 20 : params%dbc_params%aa_planar_nprtn(1, i) = 1
401 20 : params%dbc_params%aa_planar_nprtn(2, i) = aa_planar_nprtn(1)
402 20 : params%dbc_params%aa_planar_nprtn(3, i) = aa_planar_nprtn(2)
403 : CASE (xz_plane)
404 2 : params%dbc_params%aa_planar_pplane(i) = xz_plane
405 2 : CALL section_vals_val_get(aa_planar_section, "X_xtnt", i_rep_section=i, r_vals=aa_planar_xxtnt)
406 2 : CALL section_vals_val_get(aa_planar_section, "Z_xtnt", i_rep_section=i, r_vals=aa_planar_zxtnt)
407 6 : params%dbc_params%aa_planar_xxtnt(:, i) = aa_planar_xxtnt
408 6 : params%dbc_params%aa_planar_yxtnt(:, i) = intercept
409 6 : params%dbc_params%aa_planar_zxtnt(:, i) = aa_planar_zxtnt
410 :
411 2 : CALL section_vals_val_get(aa_planar_section, "N_PRTN", i_rep_section=i, i_vals=aa_planar_nprtn)
412 2 : params%dbc_params%aa_planar_nprtn(1, i) = aa_planar_nprtn(1)
413 2 : params%dbc_params%aa_planar_nprtn(2, i) = 1
414 26 : params%dbc_params%aa_planar_nprtn(3, i) = aa_planar_nprtn(2)
415 : END SELECT
416 :
417 : END DO
418 : ELSE
419 38 : params%dbc_params%n_aa_planar = 0
420 : END IF
421 :
422 54 : IF (planar_explicit) THEN
423 6 : params%dbc_params%n_planar = n_p_rep
424 : ALLOCATE (params%dbc_params%planar_nprtn(2, n_p_rep), &
425 : params%dbc_params%planar_Avtx(3, n_p_rep), &
426 : params%dbc_params%planar_Bvtx(3, n_p_rep), &
427 : params%dbc_params%planar_Cvtx(3, n_p_rep), &
428 : params%dbc_params%planar_vD(n_p_rep), &
429 : params%dbc_params%planar_frequency(n_p_rep), &
430 : params%dbc_params%planar_phase(n_p_rep), &
431 : params%dbc_params%planar_osc_frac(n_p_rep), &
432 : params%dbc_params%planar_sigma(n_p_rep), &
433 : params%dbc_params%planar_thickness(n_p_rep), &
434 138 : params%dbc_params%planar_is_periodic(n_p_rep))
435 6 : NULLIFY (planar_nprtn, planar_Avtx, planar_Bvtx, planar_Cvtx)
436 12 : DO i = 1, n_p_rep
437 6 : CALL section_vals_val_get(planar_section, "N_PRTN", i_rep_section=i, i_vals=planar_nprtn)
438 6 : CALL section_vals_val_get(planar_section, "A", i_rep_section=i, r_vals=planar_Avtx)
439 6 : CALL section_vals_val_get(planar_section, "B", i_rep_section=i, r_vals=planar_Bvtx)
440 6 : CALL section_vals_val_get(planar_section, "C", i_rep_section=i, r_vals=planar_Cvtx)
441 6 : CALL section_vals_val_get(planar_section, "v_D", i_rep_section=i, r_val=v_D)
442 6 : CALL section_vals_val_get(planar_section, "OSCILLATING_FRACTION", i_rep_section=i, r_val=osc_frac)
443 6 : CALL section_vals_val_get(planar_section, "FREQUENCY", i_rep_section=i, r_val=freq)
444 6 : CALL section_vals_val_get(planar_section, "PHASE", i_rep_section=i, r_val=phase)
445 6 : CALL section_vals_val_get(planar_section, "SIGMA", i_rep_section=i, r_val=sigma)
446 6 : CALL section_vals_val_get(planar_section, "THICKNESS", i_rep_section=i, r_val=thickness)
447 18 : params%dbc_params%planar_nprtn(:, i) = planar_nprtn
448 24 : params%dbc_params%planar_Avtx(:, i) = planar_Avtx
449 24 : params%dbc_params%planar_Bvtx(:, i) = planar_Bvtx
450 24 : params%dbc_params%planar_Cvtx(:, i) = planar_Cvtx
451 6 : params%dbc_params%planar_vD(i) = v_D
452 6 : params%dbc_params%planar_frequency(i) = freq
453 6 : params%dbc_params%planar_phase(i) = phase
454 6 : params%dbc_params%planar_osc_frac(i) = osc_frac
455 6 : params%dbc_params%planar_sigma(i) = sigma
456 6 : params%dbc_params%planar_thickness(i) = thickness
457 18 : params%dbc_params%planar_is_periodic(i) = .FALSE. ! periodic not yet implemented
458 : END DO
459 : ELSE
460 48 : params%dbc_params%n_planar = 0
461 : END IF
462 :
463 54 : IF (aa_cylindrical_explicit) THEN
464 10 : params%dbc_params%n_aa_cylindrical = n_aacyl_rep
465 : ALLOCATE (params%dbc_params%aa_cylindrical_paxis(n_aacyl_rep), &
466 : params%dbc_params%aa_cylindrical_nprtn(2, n_aacyl_rep), &
467 : params%dbc_params%aa_cylindrical_nsides(n_aacyl_rep), &
468 : params%dbc_params%aa_cylindrical_apxtyp(n_aacyl_rep), &
469 : params%dbc_params%aa_cylindrical_xtnt(2, n_aacyl_rep), &
470 : params%dbc_params%aa_cylindrical_bctr(2, n_aacyl_rep), &
471 : params%dbc_params%aa_cylindrical_brad(n_aacyl_rep), &
472 : params%dbc_params%aa_cylindrical_vD(n_aacyl_rep), &
473 : params%dbc_params%aa_cylindrical_frequency(n_aacyl_rep), &
474 : params%dbc_params%aa_cylindrical_phase(n_aacyl_rep), &
475 : params%dbc_params%aa_cylindrical_osc_frac(n_aacyl_rep), &
476 : params%dbc_params%aa_cylindrical_sigma(n_aacyl_rep), &
477 : params%dbc_params%aa_cylindrical_thickness(n_aacyl_rep), &
478 : params%dbc_params%aa_cylindrical_sgap(n_aacyl_rep), &
479 310 : params%dbc_params%aa_cylindrical_is_periodic(n_aacyl_rep))
480 10 : NULLIFY (aa_cylindrical_nprtn, aa_cylindrical_xtnt, aa_cylindrical_bctr)
481 22 : DO i = 1, n_aacyl_rep
482 12 : CALL section_vals_val_get(aa_cylindrical_section, "PARALLEL_AXIS", i_rep_section=i, i_val=parallel_axis)
483 12 : CALL section_vals_val_get(aa_cylindrical_section, "N_PRTN", i_rep_section=i, i_vals=aa_cylindrical_nprtn)
484 12 : CALL section_vals_val_get(aa_cylindrical_section, "N_SIDES", i_rep_section=i, i_val=aa_cylindrical_nsides)
485 12 : CALL section_vals_val_get(aa_cylindrical_section, "APX_TYPE", i_rep_section=i, i_val=aa_cylindrical_apxtyp)
486 12 : CALL section_vals_val_get(aa_cylindrical_section, "xtnt", i_rep_section=i, r_vals=aa_cylindrical_xtnt)
487 12 : CALL section_vals_val_get(aa_cylindrical_section, "BASE_CENTER", i_rep_section=i, r_vals=aa_cylindrical_bctr)
488 12 : CALL section_vals_val_get(aa_cylindrical_section, "BASE_RADIUS", i_rep_section=i, r_val=aa_cylindrical_brad)
489 12 : CALL section_vals_val_get(aa_cylindrical_section, "v_D", i_rep_section=i, r_val=v_D)
490 12 : CALL section_vals_val_get(aa_cylindrical_section, "OSCILLATING_FRACTION", i_rep_section=i, r_val=osc_frac)
491 12 : CALL section_vals_val_get(aa_cylindrical_section, "FREQUENCY", i_rep_section=i, r_val=freq)
492 12 : CALL section_vals_val_get(aa_cylindrical_section, "PHASE", i_rep_section=i, r_val=phase)
493 12 : CALL section_vals_val_get(aa_cylindrical_section, "SIGMA", i_rep_section=i, r_val=sigma)
494 12 : CALL section_vals_val_get(aa_cylindrical_section, "THICKNESS", i_rep_section=i, r_val=thickness)
495 12 : CALL section_vals_val_get(aa_cylindrical_section, "delta_alpha", i_rep_section=i, r_val=delta_alpha)
496 12 : params%dbc_params%aa_cylindrical_paxis(i) = parallel_axis
497 36 : params%dbc_params%aa_cylindrical_nprtn(:, i) = aa_cylindrical_nprtn
498 12 : params%dbc_params%aa_cylindrical_nsides(i) = aa_cylindrical_nsides
499 12 : params%dbc_params%aa_cylindrical_apxtyp(i) = aa_cylindrical_apxtyp
500 36 : params%dbc_params%aa_cylindrical_xtnt(:, i) = aa_cylindrical_xtnt
501 36 : params%dbc_params%aa_cylindrical_bctr(:, i) = aa_cylindrical_bctr
502 12 : params%dbc_params%aa_cylindrical_brad(i) = aa_cylindrical_brad
503 12 : params%dbc_params%aa_cylindrical_vD(i) = v_D
504 12 : params%dbc_params%aa_cylindrical_frequency(i) = freq
505 12 : params%dbc_params%aa_cylindrical_phase(i) = phase
506 12 : params%dbc_params%aa_cylindrical_osc_frac(i) = osc_frac
507 12 : params%dbc_params%aa_cylindrical_sigma(i) = sigma
508 12 : params%dbc_params%aa_cylindrical_thickness(i) = thickness
509 12 : params%dbc_params%aa_cylindrical_sgap(i) = delta_alpha
510 58 : params%dbc_params%aa_cylindrical_is_periodic(i) = .FALSE. ! periodic not yet implemented
511 : END DO
512 : ELSE
513 44 : params%dbc_params%n_aa_cylindrical = 0
514 88 : ALLOCATE (params%dbc_params%aa_cylindrical_nsides(n_aacyl_rep))
515 : END IF
516 :
517 54 : IF (aa_cuboidal_explicit) THEN
518 6 : params%dbc_params%n_aa_cuboidal = n_aac_rep
519 : ALLOCATE (params%dbc_params%aa_cuboidal_nprtn(3, n_aac_rep), &
520 : params%dbc_params%aa_cuboidal_xxtnt(2, n_aac_rep), &
521 : params%dbc_params%aa_cuboidal_yxtnt(2, n_aac_rep), &
522 : params%dbc_params%aa_cuboidal_zxtnt(2, n_aac_rep), &
523 : params%dbc_params%aa_cuboidal_vD(n_aac_rep), &
524 : params%dbc_params%aa_cuboidal_frequency(n_aac_rep), &
525 : params%dbc_params%aa_cuboidal_phase(n_aac_rep), &
526 : params%dbc_params%aa_cuboidal_osc_frac(n_aac_rep), &
527 : params%dbc_params%aa_cuboidal_sigma(n_aac_rep), &
528 126 : params%dbc_params%aa_cuboidal_is_periodic(n_aac_rep))
529 6 : NULLIFY (aa_cuboidal_nprtn, aa_cuboidal_xxtnt, aa_cuboidal_yxtnt, aa_cuboidal_zxtnt)
530 12 : DO i = 1, n_aac_rep
531 6 : CALL section_vals_val_get(aa_cuboidal_section, "N_PRTN", i_rep_section=i, i_vals=aa_cuboidal_nprtn)
532 6 : CALL section_vals_val_get(aa_cuboidal_section, "X_xtnt", i_rep_section=i, r_vals=aa_cuboidal_xxtnt)
533 6 : CALL section_vals_val_get(aa_cuboidal_section, "Y_xtnt", i_rep_section=i, r_vals=aa_cuboidal_yxtnt)
534 6 : CALL section_vals_val_get(aa_cuboidal_section, "Z_xtnt", i_rep_section=i, r_vals=aa_cuboidal_zxtnt)
535 6 : CALL section_vals_val_get(aa_cuboidal_section, "v_D", i_rep_section=i, r_val=v_D)
536 6 : CALL section_vals_val_get(aa_cuboidal_section, "OSCILLATING_FRACTION", i_rep_section=i, r_val=osc_frac)
537 6 : CALL section_vals_val_get(aa_cuboidal_section, "FREQUENCY", i_rep_section=i, r_val=freq)
538 6 : CALL section_vals_val_get(aa_cuboidal_section, "PHASE", i_rep_section=i, r_val=phase)
539 6 : CALL section_vals_val_get(aa_cuboidal_section, "SIGMA", i_rep_section=i, r_val=sigma)
540 6 : CALL section_vals_val_get(aa_cuboidal_section, "PERIODIC_REGION", i_rep_section=i, l_val=is_periodic)
541 24 : params%dbc_params%aa_cuboidal_nprtn(:, i) = aa_cuboidal_nprtn
542 18 : params%dbc_params%aa_cuboidal_xxtnt(:, i) = aa_cuboidal_xxtnt
543 18 : params%dbc_params%aa_cuboidal_yxtnt(:, i) = aa_cuboidal_yxtnt
544 18 : params%dbc_params%aa_cuboidal_zxtnt(:, i) = aa_cuboidal_zxtnt
545 6 : params%dbc_params%aa_cuboidal_vD(i) = v_D
546 6 : params%dbc_params%aa_cuboidal_frequency(i) = freq
547 6 : params%dbc_params%aa_cuboidal_phase(i) = phase
548 6 : params%dbc_params%aa_cuboidal_osc_frac(i) = osc_frac
549 6 : params%dbc_params%aa_cuboidal_sigma(i) = sigma
550 18 : params%dbc_params%aa_cuboidal_is_periodic(i) = is_periodic
551 : END DO
552 : ELSE
553 48 : params%dbc_params%n_aa_cuboidal = 0
554 : END IF
555 :
556 : END IF
557 :
558 20806 : END SUBROUTINE dirichlet_bc_read_parameters
559 :
560 : END MODULE pw_poisson_read_input
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