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 function that build the poisson section of the input
10 : !> \par History
11 : !> 03.2006 fusing of poisson_dft and poisson_mm
12 : !> \author fawzi
13 : ! **************************************************************************************************
14 : MODULE input_cp2k_poisson
15 : USE bibliography, ONLY: &
16 : Aguado2003, BaniHashemian2016, Blochl1995, Darden1993, Essmann1995, Ewald1921, &
17 : Genovese2006, Genovese2007, Laino2008, Martyna1999, Toukmaji1996
18 : USE cell_types, ONLY: use_perd_none,&
19 : use_perd_x,&
20 : use_perd_xy,&
21 : use_perd_xyz,&
22 : use_perd_xz,&
23 : use_perd_y,&
24 : use_perd_yz,&
25 : use_perd_z
26 : USE cp_output_handling, ONLY: add_last_numeric,&
27 : cp_print_key_section_create,&
28 : low_print_level,&
29 : medium_print_level
30 : USE cp_units, ONLY: cp_unit_to_cp2k
31 : USE dct, ONLY: neumannX,&
32 : neumannXY,&
33 : neumannXYZ,&
34 : neumannXZ,&
35 : neumannY,&
36 : neumannYZ,&
37 : neumannZ
38 : USE dielectric_types, ONLY: &
39 : derivative_cd3, derivative_cd5, derivative_cd7, derivative_fft, derivative_fft_use_deps, &
40 : derivative_fft_use_drho, rho_dependent, spatially_dependent, spatially_rho_dependent
41 : USE dirichlet_bc_types, ONLY: CIRCUMSCRIBED,&
42 : INSCRIBED,&
43 : x_axis,&
44 : xy_plane,&
45 : xz_plane,&
46 : y_axis,&
47 : yz_plane,&
48 : z_axis
49 : USE input_constants, ONLY: do_fist_pol_cg,&
50 : do_fist_pol_none,&
51 : do_fist_pol_sc
52 : USE input_cp2k_rsgrid, ONLY: create_rsgrid_section
53 : USE input_keyword_types, ONLY: keyword_create,&
54 : keyword_release,&
55 : keyword_type
56 : USE input_section_types, ONLY: section_add_keyword,&
57 : section_add_subsection,&
58 : section_create,&
59 : section_release,&
60 : section_type
61 : USE input_val_types, ONLY: enum_t,&
62 : integer_t,&
63 : real_t
64 : USE kinds, ONLY: dp
65 : USE multipole_types, ONLY: do_multipole_charge,&
66 : do_multipole_dipole,&
67 : do_multipole_none,&
68 : do_multipole_quadrupole
69 : USE ps_implicit_types, ONLY: MIXED_BC,&
70 : MIXED_PERIODIC_BC,&
71 : NEUMANN_BC,&
72 : PERIODIC_BC
73 : USE pw_poisson_types, ONLY: &
74 : do_ewald_ewald, do_ewald_none, do_ewald_pme, do_ewald_spme, pw_poisson_analytic, &
75 : pw_poisson_implicit, pw_poisson_mt, pw_poisson_multipole, pw_poisson_periodic, &
76 : pw_poisson_wavelet
77 : USE pw_spline_utils, ONLY: no_precond,&
78 : precond_spl3_1,&
79 : precond_spl3_2,&
80 : precond_spl3_3,&
81 : precond_spl3_aint,&
82 : precond_spl3_aint2
83 : USE string_utilities, ONLY: s2a
84 : #include "./base/base_uses.f90"
85 :
86 : IMPLICIT NONE
87 : PRIVATE
88 :
89 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
90 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_poisson'
91 :
92 : PUBLIC :: create_poisson_section, &
93 : create_gspace_interp_section, &
94 : create_ewald_section
95 : !***
96 : CONTAINS
97 :
98 : ! **************************************************************************************************
99 : !> \brief Creates the Poisson section
100 : !> \param section the section to create
101 : !> \author teo
102 : ! **************************************************************************************************
103 29485 : SUBROUTINE create_poisson_section(section)
104 : TYPE(section_type), POINTER :: section
105 :
106 : TYPE(keyword_type), POINTER :: keyword
107 : TYPE(section_type), POINTER :: subsection
108 :
109 29485 : CPASSERT(.NOT. ASSOCIATED(section))
110 : CALL section_create(section, __LOCATION__, name="poisson", &
111 : description="Controls the Poisson solver and electrostatic boundary conditions used by DFT.", &
112 29485 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
113 :
114 29485 : NULLIFY (keyword, subsection)
115 : CALL keyword_create(keyword, __LOCATION__, name="POISSON_SOLVER", &
116 : variants=["POISSON", "PSOLVER"], &
117 : description="Specify which kind of solver to use to solve the Poisson equation.", &
118 : usage="POISSON_SOLVER char", &
119 : enum_c_vals=s2a("PERIODIC", "ANALYTIC", "MT", "MULTIPOLE", "WAVELET", "IMPLICIT"), &
120 : enum_i_vals=[pw_poisson_periodic, pw_poisson_analytic, pw_poisson_mt, pw_poisson_multipole, &
121 : pw_poisson_wavelet, pw_poisson_implicit], &
122 : enum_desc=s2a("PERIODIC is only available for fully (3D) periodic systems.", &
123 : "ANALYTIC is available for 0D, 1D and 2D periodic solutions using analytical green "// &
124 : "functions in the g space (slow convergence).", &
125 : "MT (Martyna Tuckermann) decoupling that interacts only with the nearest "// &
126 : "neighbor. Beware results are completely wrong if the cell is smaller than twice the "// &
127 : "cluster size (with electronic density). Available for 0D and 2D systems.", &
128 : "MULTIPOLE uses a scheme that fits the total charge with one gaussian per atom. "// &
129 : "Available only for cluster (0D) systems.", &
130 : "WAVELET allows for 0D, 2D and 3D systems. For 2D systems all PERIODIC XY, XZ "// &
131 : "and YZ combinations are accepted. It does not "// &
132 : "require very large unit cells, only that the density goes to zero on the faces of "// &
133 : "the cell. The use of PREFERRED_FFT_LIBRARY FFTSG is required.", &
134 : "IMPLICIT allows for 0D, 1D, 2D and 3D systems."), &
135 : citations=[Blochl1995, Martyna1999, Genovese2006, Genovese2007], &
136 206395 : default_i_val=pw_poisson_periodic)
137 29485 : CALL section_add_keyword(section, keyword)
138 29485 : CALL keyword_release(keyword)
139 :
140 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
141 : description="Specifies the directions in which periodic boundary conditions apply to electrostatics. "// &
142 : "See the CELL section for the periodicity used by geometry and pair lists; "// &
143 : "the settings are usually the same.", &
144 : usage="PERIODIC (x|y|z|xy|xz|yz|xyz|none)", &
145 : enum_c_vals=s2a("x", "y", "z", "xy", "xz", "yz", "xyz", "none"), &
146 : enum_i_vals=[use_perd_x, use_perd_y, use_perd_z, &
147 : use_perd_xy, use_perd_xz, use_perd_yz, &
148 : use_perd_xyz, use_perd_none], &
149 29485 : default_i_val=use_perd_xyz)
150 29485 : CALL section_add_keyword(section, keyword)
151 29485 : CALL keyword_release(keyword)
152 :
153 29485 : CALL create_mt_section(subsection)
154 29485 : CALL section_add_subsection(section, subsection)
155 29485 : CALL section_release(subsection)
156 :
157 29485 : CALL create_wavelet_section(subsection)
158 29485 : CALL section_add_subsection(section, subsection)
159 29485 : CALL section_release(subsection)
160 :
161 29485 : CALL create_multipole_section(subsection)
162 29485 : CALL section_add_subsection(section, subsection)
163 29485 : CALL section_release(subsection)
164 :
165 29485 : CALL create_ewald_section(subsection)
166 29485 : CALL section_add_subsection(section, subsection)
167 29485 : CALL section_release(subsection)
168 :
169 29485 : CALL create_implicit_ps_section(subsection)
170 29485 : CALL section_add_subsection(section, subsection)
171 29485 : CALL section_release(subsection)
172 29485 : END SUBROUTINE create_poisson_section
173 :
174 : ! **************************************************************************************************
175 : !> \brief Section to set-up parameters for decoupling using the Bloechl scheme
176 : !> \param section the section to create
177 : !> \author teo
178 : ! **************************************************************************************************
179 29485 : SUBROUTINE create_multipole_section(section)
180 : TYPE(section_type), POINTER :: section
181 :
182 : TYPE(keyword_type), POINTER :: keyword
183 : TYPE(section_type), POINTER :: subsection
184 :
185 29485 : CPASSERT(.NOT. ASSOCIATED(section))
186 :
187 : CALL section_create(section, __LOCATION__, name="MULTIPOLE", &
188 : description="This section is used to set up the decoupling of QM periodic images with "// &
189 : "the use of density derived atomic point charges.", &
190 29485 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
191 :
192 29485 : NULLIFY (keyword, subsection)
193 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
194 : description="Real space cutoff for the Ewald sum.", &
195 : usage="RCUT {real}", n_var=1, type_of_var=real_t, &
196 29485 : unit_str="angstrom")
197 29485 : CALL section_add_keyword(section, keyword)
198 29485 : CALL keyword_release(keyword)
199 :
200 : CALL keyword_create(keyword, __LOCATION__, name="EWALD_PRECISION", &
201 : description="Precision achieved in the Ewald sum.", &
202 : usage="EWALD_PRECISION {real}", n_var=1, type_of_var=real_t, &
203 29485 : unit_str="hartree", default_r_val=1.0E-6_dp)
204 29485 : CALL section_add_keyword(section, keyword)
205 29485 : CALL keyword_release(keyword)
206 :
207 : CALL keyword_create(keyword, __LOCATION__, name="ANALYTICAL_GTERM", &
208 : description="Evaluates the Gterm in the Ewald Scheme analytically instead of using Splines.", &
209 : usage="ANALYTICAL_GTERM <LOGICAL>", &
210 29485 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
211 29485 : CALL section_add_keyword(section, keyword)
212 29485 : CALL keyword_release(keyword)
213 :
214 : CALL keyword_create(keyword, __LOCATION__, name="NGRIDS", &
215 : description="Specifies the number of grid points used for the Interpolation of the G-space term", &
216 29485 : usage="NGRIDS <integer> <integer> <integer> ", n_var=3, default_i_vals=[50, 50, 50])
217 29485 : CALL section_add_keyword(section, keyword)
218 29485 : CALL keyword_release(keyword)
219 :
220 29485 : CALL create_gspace_interp_section(subsection)
221 29485 : CALL section_add_subsection(section, subsection)
222 29485 : CALL section_release(subsection)
223 :
224 : CALL cp_print_key_section_create(subsection, __LOCATION__, "check_spline", &
225 : description="Controls the checking of the G-space term Spline Interpolation.", &
226 29485 : print_level=medium_print_level, filename="GSpace-SplInterp")
227 29485 : CALL section_add_subsection(section, subsection)
228 29485 : CALL section_release(subsection)
229 :
230 : CALL cp_print_key_section_create(subsection, __LOCATION__, "program_run_info", &
231 : description="Controls the printing of basic information during the run", &
232 29485 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
233 29485 : CALL section_add_subsection(section, subsection)
234 29485 : CALL section_release(subsection)
235 :
236 29485 : END SUBROUTINE create_multipole_section
237 :
238 : ! **************************************************************************************************
239 : !> \brief Creates the Martyna-Tuckerman section
240 : !> \param section the section to create
241 : !> \author teo
242 : ! **************************************************************************************************
243 29485 : SUBROUTINE create_mt_section(section)
244 : TYPE(section_type), POINTER :: section
245 :
246 : TYPE(keyword_type), POINTER :: keyword
247 :
248 29485 : CPASSERT(.NOT. ASSOCIATED(section))
249 : CALL section_create(section, __LOCATION__, name="mt", &
250 : description="Sets up parameters of Martyna-Tuckerman poisson solver. "// &
251 : "Note that exact results are only guaranteed if the unit cell is "// &
252 : "twice as large as charge density (and serious artefacts can result "// &
253 : "if the cell is much smaller).", &
254 : n_keywords=1, n_subsections=0, repeats=.FALSE., &
255 58970 : citations=[Martyna1999])
256 :
257 29485 : NULLIFY (keyword)
258 :
259 : CALL keyword_create(keyword, __LOCATION__, name="ALPHA", &
260 : description="Convergence parameter ALPHA*RMIN. Default value 7.0", &
261 : usage="ALPHA real", &
262 29485 : n_var=1, default_r_val=7.0_dp)
263 29485 : CALL section_add_keyword(section, keyword)
264 29485 : CALL keyword_release(keyword)
265 :
266 : CALL keyword_create(keyword, __LOCATION__, name="REL_CUTOFF", &
267 : description="Specify the multiplicative factor for the CUTOFF keyword in MULTI_GRID"// &
268 : " section. The result gives the cutoff at which the 1/r non-periodic FFT3D is evaluated."// &
269 : " Default is 2.0", &
270 : usage="REL_CUTOFF real", &
271 29485 : n_var=1, default_r_val=2.0_dp)
272 29485 : CALL section_add_keyword(section, keyword)
273 29485 : CALL keyword_release(keyword)
274 :
275 29485 : END SUBROUTINE create_mt_section
276 :
277 : ! **************************************************************************************************
278 : !> \brief ...
279 : !> \param section will contain the ewald section
280 : !> \author fawzi
281 : ! **************************************************************************************************
282 31393 : SUBROUTINE create_ewald_section(section)
283 : TYPE(section_type), POINTER :: section
284 :
285 : TYPE(keyword_type), POINTER :: keyword
286 : TYPE(section_type), POINTER :: print_key, subsection
287 :
288 31393 : CPASSERT(.NOT. ASSOCIATED(section))
289 : CALL section_create(section, __LOCATION__, name="ewald", &
290 : description="Ewald parameters controlling electrostatic only for CLASSICAL MM.", &
291 : n_keywords=7, n_subsections=0, repeats=.FALSE., &
292 188358 : citations=[Ewald1921, Darden1993, Essmann1995, Toukmaji1996, Laino2008])
293 :
294 31393 : NULLIFY (keyword, print_key, subsection)
295 : CALL keyword_create( &
296 : keyword, __LOCATION__, name="EWALD_TYPE", &
297 : description="The type of ewald you want to perform.", &
298 : citations=[Ewald1921, Essmann1995, Darden1993], &
299 : usage="EWALD_TYPE (NONE|EWALD|PME|SPME)", &
300 : default_i_val=do_ewald_ewald, &
301 : enum_c_vals=["none ", &
302 : "ewald ", &
303 : "pme ", &
304 : "spme "], &
305 : enum_i_vals=[do_ewald_none, &
306 : do_ewald_ewald, &
307 : do_ewald_pme, &
308 : do_ewald_spme], &
309 : enum_desc=s2a("NONE standard real-space coulomb potential is computed together with the non-bonded contributions", &
310 : "EWALD is the standard non-fft based ewald", &
311 : "PME is the particle mesh using fft interpolation", &
312 251144 : "SPME is the smooth particle mesh using beta-Euler splines (recommended)"))
313 31393 : CALL section_add_keyword(section, keyword)
314 31393 : CALL keyword_release(keyword)
315 :
316 : CALL keyword_create(keyword, __LOCATION__, name="EWALD_ACCURACY", &
317 : description="Expected accuracy in the Ewald sum. This number affects only the calculation of "// &
318 : "the cutoff for the real-space term of the ewald summation (EWALD|PME|SPME) as well as the "// &
319 : "construction of the neighbor lists (if the cutoff for non-bonded terms is smaller than the "// &
320 : "value employed to compute the EWALD real-space term). This keyword has no "// &
321 : "effect on the reciprocal space term (which can be tuned independently).", &
322 : usage="EWALD_ACCURACY {real}", n_var=1, type_of_var=real_t, &
323 31393 : unit_str="hartree", default_r_val=1.0E-6_dp)
324 31393 : CALL section_add_keyword(section, keyword)
325 31393 : CALL keyword_release(keyword)
326 :
327 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
328 : description="Explicitly provide the real-space cutoff of the ewald summation (EWALD|PME|SPME). "// &
329 : "This value is ignored in Tight-binding applications (rcut from basis overlap is used). "// &
330 : "If present, overwrites the estimate of EWALD_ACCURACY and may affect the "// &
331 : "construction of the neighbor lists for non-bonded terms (in FIST), if the value "// &
332 : "specified is larger than the cutoff for non-bonded interactions.", &
333 31393 : usage="RCUT 5.0", n_var=1, type_of_var=real_t, unit_str="angstrom")
334 31393 : CALL section_add_keyword(section, keyword)
335 31393 : CALL keyword_release(keyword)
336 :
337 : CALL keyword_create(keyword, __LOCATION__, name="alpha", &
338 : description="alpha parameter associated with Ewald (EWALD|PME|SPME). "// &
339 : "Recommended for small systems is alpha = 3.5 / r_cut. "// &
340 : "Tuning alpha, r_cut and gmax is needed to obtain O(N**1.5) scaling for ewald.", &
341 : usage="alpha .30", &
342 : default_r_val=cp_unit_to_cp2k(value=0.35_dp, unit_str="angstrom^-1"), &
343 31393 : unit_str='angstrom^-1')
344 31393 : CALL section_add_keyword(section, keyword)
345 31393 : CALL keyword_release(keyword)
346 :
347 : CALL keyword_create(keyword, __LOCATION__, name="gmax", &
348 : description="number of grid points (SPME and EWALD). If a single number is specified, "// &
349 : "the same number of points is used for all three directions on the grid. "// &
350 : "If three numbers are given, each direction can have a different number of points. "// &
351 : "The number of points needs to be FFTable (which depends on the library used) and odd for EWALD. "// &
352 : "The optimal number depends e.g. on alpha and the size of the cell. 1 point per Angstrom is common.", &
353 31393 : usage="gmax 25 25 25", n_var=-1, type_of_var=integer_t)
354 31393 : CALL section_add_keyword(section, keyword)
355 31393 : CALL keyword_release(keyword)
356 :
357 : CALL keyword_create(keyword, __LOCATION__, name="ns_max", &
358 : description="number of grid points on small mesh (PME only), should be odd.", &
359 31393 : usage="ns_max 11", default_i_val=11)
360 31393 : CALL section_add_keyword(section, keyword)
361 31393 : CALL keyword_release(keyword)
362 :
363 : CALL keyword_create(keyword, __LOCATION__, name="o_spline", &
364 : description="order of the beta-Euler spline (SPME only)", &
365 31393 : usage="o_spline 6", default_i_val=6)
366 31393 : CALL section_add_keyword(section, keyword)
367 31393 : CALL keyword_release(keyword)
368 :
369 : CALL keyword_create(keyword, __LOCATION__, name="epsilon", &
370 : description="tolerance of gaussians for fft interpolation (PME only)", &
371 31393 : usage="epsilon 1e-6", default_r_val=1.e-6_dp)
372 31393 : CALL section_add_keyword(section, keyword)
373 31393 : CALL keyword_release(keyword)
374 :
375 31393 : NULLIFY (subsection)
376 31393 : CALL create_rsgrid_section(subsection)
377 31393 : CALL section_add_subsection(section, subsection)
378 31393 : CALL section_release(subsection)
379 :
380 31393 : NULLIFY (subsection)
381 : CALL section_create(subsection, __LOCATION__, name="MULTIPOLES", &
382 : description="Enables the use of multipoles in the treatment of the electrostatics.", &
383 : n_keywords=0, n_subsections=1, repeats=.FALSE., &
384 94179 : citations=[Aguado2003, Laino2008])
385 :
386 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
387 : description="Controls the activation of the Multipoles", &
388 31393 : usage="&MULTIPOLES T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
389 31393 : CALL section_add_keyword(subsection, keyword)
390 31393 : CALL keyword_release(keyword)
391 :
392 : CALL keyword_create(keyword, __LOCATION__, name="MAX_MULTIPOLE_EXPANSION", &
393 : description="Specify the maximum level of multipoles expansion used "// &
394 : "for the electrostatics.", &
395 : usage="MAX_MULTIPOLE_EXPANSION DIPOLE", &
396 : enum_c_vals=s2a("NONE", "CHARGE", "DIPOLE", "QUADRUPOLE"), &
397 : enum_desc=s2a("No multipolar terms! Check the codes providing a zero contribution.", &
398 : "Use up to the Charge term", &
399 : "Use up to the Dipole term", &
400 : "Use up to the Quadrupole term"), &
401 : enum_i_vals=[do_multipole_none, do_multipole_charge, do_multipole_dipole, &
402 31393 : do_multipole_quadrupole], type_of_var=enum_t)
403 31393 : CALL section_add_keyword(subsection, keyword)
404 31393 : CALL keyword_release(keyword)
405 :
406 : CALL keyword_create(keyword, __LOCATION__, name="POL_SCF", &
407 : description="Specify the method to obtain self consistent induced "// &
408 : "multipole moments.", &
409 : usage="POL_SCF CONJUGATE_GRADIENT", &
410 : enum_c_vals=s2a("NONE", "SELF_CONSISTENT", "CONJUGATE_GRADIENT"), &
411 : enum_desc=s2a("No inducible multipoles.", &
412 : "Conventional self-consistent iteration.", &
413 : "Linear conjugate-gradient optimization of the sum "// &
414 : "of the electrostatic and induction energy. This "// &
415 : "method does not support non-linear polarization "// &
416 : "but is sometimes faster."), &
417 : enum_i_vals=[do_fist_pol_none, do_fist_pol_sc, do_fist_pol_cg], &
418 31393 : type_of_var=enum_t, default_i_val=do_fist_pol_none)
419 31393 : CALL section_add_keyword(subsection, keyword)
420 31393 : CALL keyword_release(keyword)
421 :
422 : CALL keyword_create(keyword, __LOCATION__, name="MAX_IPOL_ITER", &
423 : description="Specify the maximum number of iterations for induced "// &
424 : "dipoles", &
425 : usage="MAX_IPOL_ITER {int}", type_of_var=integer_t, &
426 31393 : n_var=1, default_i_val=0)
427 31393 : CALL section_add_keyword(subsection, keyword)
428 31393 : CALL keyword_release(keyword)
429 :
430 : CALL keyword_create(keyword, __LOCATION__, name="EPS_POL", &
431 : description="Specify the rmsd threshold for the derivatives "// &
432 : "of the energy towards the Cartesian dipoles components", &
433 : usage="EPS_POL {real}", type_of_var=real_t, &
434 31393 : n_var=1, default_r_val=0.5e-07_dp)
435 31393 : CALL section_add_keyword(subsection, keyword)
436 31393 : CALL keyword_release(keyword)
437 :
438 31393 : CALL section_add_subsection(section, subsection)
439 31393 : CALL section_release(subsection)
440 :
441 31393 : NULLIFY (subsection)
442 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
443 : description="Controls printing of Ewald properties", &
444 31393 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
445 31393 : NULLIFY (print_key)
446 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
447 : description="controls the printing of ewald setup", &
448 31393 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
449 31393 : CALL section_add_subsection(subsection, print_key)
450 31393 : CALL section_release(print_key)
451 31393 : CALL section_add_subsection(section, subsection)
452 31393 : CALL section_release(subsection)
453 :
454 31393 : END SUBROUTINE create_ewald_section
455 :
456 : ! **************************************************************************************************
457 : !> \brief creates the interpolation section for the periodic QM/MM
458 : !> \param section ...
459 : !> \author tlaino
460 : ! **************************************************************************************************
461 49131 : SUBROUTINE create_gspace_interp_section(section)
462 : TYPE(section_type), POINTER :: section
463 :
464 : TYPE(keyword_type), POINTER :: keyword
465 : TYPE(section_type), POINTER :: print_key
466 :
467 49131 : CPASSERT(.NOT. ASSOCIATED(section))
468 : CALL section_create(section, __LOCATION__, name="interpolator", &
469 : description="controls the interpolation for the G-space term", &
470 49131 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
471 :
472 49131 : NULLIFY (keyword, print_key)
473 :
474 : CALL keyword_create(keyword, __LOCATION__, name="aint_precond", &
475 : description="the approximate inverse to use to get the starting point"// &
476 : " for the linear solver of the spline3 methods", &
477 : usage="aint_precond copy", &
478 : default_i_val=precond_spl3_aint, &
479 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
480 : "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
481 : enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_1, &
482 49131 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3])
483 49131 : CALL section_add_keyword(section, keyword)
484 49131 : CALL keyword_release(keyword)
485 :
486 : CALL keyword_create(keyword, __LOCATION__, name="precond", &
487 : description="The preconditioner used"// &
488 : " for the linear solver of the spline3 methods", &
489 : usage="precond copy", &
490 : default_i_val=precond_spl3_3, &
491 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
492 : "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
493 : enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_1, &
494 49131 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3])
495 49131 : CALL section_add_keyword(section, keyword)
496 49131 : CALL keyword_release(keyword)
497 :
498 : CALL keyword_create(keyword, __LOCATION__, name="eps_x", &
499 : description="accuracy on the solution for spline3 the interpolators", &
500 49131 : usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
501 49131 : CALL section_add_keyword(section, keyword)
502 49131 : CALL keyword_release(keyword)
503 :
504 : CALL keyword_create(keyword, __LOCATION__, name="eps_r", &
505 : description="accuracy on the residual for spline3 the interpolators", &
506 49131 : usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
507 49131 : CALL section_add_keyword(section, keyword)
508 49131 : CALL keyword_release(keyword)
509 :
510 : CALL keyword_create(keyword, __LOCATION__, name="max_iter", &
511 : variants=['maxiter'], &
512 : description="the maximum number of iterations", &
513 98262 : usage="max_iter 200", default_i_val=100)
514 49131 : CALL section_add_keyword(section, keyword)
515 49131 : CALL keyword_release(keyword)
516 :
517 49131 : NULLIFY (print_key)
518 : CALL cp_print_key_section_create(print_key, __LOCATION__, "conv_info", &
519 : description="if convergence information about the linear solver"// &
520 : " of the spline methods should be printed", &
521 : print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), &
522 : each_iter_values=[10], filename="__STD_OUT__", &
523 49131 : add_last=add_last_numeric)
524 49131 : CALL section_add_subsection(section, print_key)
525 49131 : CALL section_release(print_key)
526 :
527 49131 : END SUBROUTINE create_gspace_interp_section
528 :
529 : ! **************************************************************************************************
530 : !> \brief Creates the wavelet section
531 : !> \param section the section to create
532 : !> \author fschiff
533 : !> \note
534 : !> this approach is based on the development of T. Deutsch and S. Goedecker
535 : ! **************************************************************************************************
536 29485 : SUBROUTINE create_wavelet_section(section)
537 : TYPE(section_type), POINTER :: section
538 :
539 : TYPE(keyword_type), POINTER :: keyword
540 :
541 29485 : CPASSERT(.NOT. ASSOCIATED(section))
542 : CALL section_create( &
543 : section, __LOCATION__, name="wavelet", &
544 : description="Sets up parameters of wavelet based poisson solver.", &
545 : n_keywords=1, n_subsections=0, repeats=.FALSE., &
546 88455 : citations=[Genovese2006, Genovese2007])
547 :
548 29485 : NULLIFY (keyword)
549 :
550 : CALL keyword_create( &
551 : keyword, __LOCATION__, name="SCF_TYPE", &
552 : description="Type of scaling function used in the wavelet approach, the total energy depends on this choice, "// &
553 : "and the convergence with respect to cutoff depends on the selected scaling functions. "// &
554 : "Possible values are 8,14,16,20,24,30,40,50,60,100", &
555 : usage="SCF_TYPE integer", &
556 29485 : n_var=1, default_i_val=40)
557 29485 : CALL section_add_keyword(section, keyword)
558 29485 : CALL keyword_release(keyword)
559 :
560 29485 : END SUBROUTINE create_wavelet_section
561 :
562 : ! **************************************************************************************************
563 : !> \brief Creates the section for the implicit (generalized) poisson solver
564 : !> \param section the section to be created
565 : !> \author Mohammad Hossein Bani-Hashemian
566 : ! **************************************************************************************************
567 29485 : SUBROUTINE create_implicit_ps_section(section)
568 : TYPE(section_type), POINTER :: section
569 :
570 : TYPE(keyword_type), POINTER :: keyword
571 : TYPE(section_type), POINTER :: subsection
572 :
573 29485 : CPASSERT(.NOT. ASSOCIATED(section))
574 : CALL section_create(section, __LOCATION__, name="IMPLICIT", &
575 : description="Parameters for the implicit (generalized) Poisson solver.", &
576 : citations=[BaniHashemian2016], &
577 58970 : n_keywords=6, n_subsections=2, repeats=.FALSE.)
578 :
579 29485 : NULLIFY (subsection, keyword)
580 :
581 29485 : CALL create_dielectric_section(subsection)
582 29485 : CALL section_add_subsection(section, subsection)
583 29485 : CALL section_release(subsection)
584 :
585 29485 : CALL create_dbc_section(subsection)
586 29485 : CALL section_add_subsection(section, subsection)
587 29485 : CALL section_release(subsection)
588 :
589 : CALL keyword_create( &
590 : keyword, __LOCATION__, name="BOUNDARY_CONDITIONS", &
591 : enum_c_vals=s2a('PERIODIC', 'MIXED', 'MIXED_PERIODIC', 'NEUMANN'), &
592 : enum_desc=s2a('periodic boundary conditions', 'Dirichlet + homogeneous Neumann boundary conditions', &
593 : 'Dirichlet + periodic boundary conditions', 'homogeneous Neumann BC (zero-average solution)'), &
594 : enum_i_vals=[PERIODIC_BC, MIXED_BC, MIXED_PERIODIC_BC, NEUMANN_BC], &
595 : description="Specifies the type of boundary conditions. Dirichlet=fixed value, Neumann=zero normal deriv. "// &
596 : "Mixed and Neumann boundaries essentially requires FFTW3 so that all grid sizes are FFT-able.", &
597 29485 : usage="BOUNDARY_CONDITIONS <bc_type>", default_i_val=PERIODIC_BC)
598 29485 : CALL section_add_keyword(section, keyword)
599 29485 : CALL keyword_release(keyword)
600 :
601 : CALL keyword_create(keyword, __LOCATION__, name="ZERO_INITIAL_GUESS", &
602 : description="Whether or not to use zero potential as initial guess.", &
603 29485 : usage="ZERO_INITIAL_GUESS <logical>", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
604 29485 : CALL section_add_keyword(section, keyword)
605 29485 : CALL keyword_release(keyword)
606 :
607 : CALL keyword_create(keyword, __LOCATION__, name="max_iter", &
608 : description="Maximum number of iterations.", &
609 29485 : usage="max_iter <integer>", default_i_val=30)
610 29485 : CALL section_add_keyword(section, keyword)
611 29485 : CALL keyword_release(keyword)
612 :
613 : CALL keyword_create(keyword, __LOCATION__, name="tol", &
614 : description="Stopping tolerance.", &
615 29485 : usage="tol <real>", default_r_val=1.0E-8_dp)
616 29485 : CALL section_add_keyword(section, keyword)
617 29485 : CALL keyword_release(keyword)
618 :
619 : CALL keyword_create(keyword, __LOCATION__, name="OR_PARAMETER", variants=s2a('omega'), &
620 : description="Over-relaxation parameter (large epsilon requires smaller omega ~0.1).", &
621 29485 : usage="OR_PARAMETER <real>", default_r_val=1.0_dp)
622 29485 : CALL section_add_keyword(section, keyword)
623 29485 : CALL keyword_release(keyword)
624 :
625 : CALL keyword_create( &
626 : keyword, __LOCATION__, name="NEUMANN_DIRECTIONS", &
627 : enum_c_vals=s2a('XYZ', 'XY', 'XZ', 'YZ', 'X', 'Y', 'Z'), &
628 : enum_i_vals=[neumannXYZ, neumannXY, neumannXZ, neumannYZ, neumannX, neumannY, neumannZ], &
629 : description="Directions in which homogeneous Neumann conditions are imposed. In the remaining directions "// &
630 : "periodic conditions will be enforced. Having specified MIXED or NEUMANN as BOUNDARY_CONDITIONS, "// &
631 : "the keyword is meant to be used to combine periodic and homogeneous Neumann conditions at the "// &
632 : "boundaries of the simulation cell.", &
633 29485 : usage="NEUMANN_DIRECTIONS <direction>", default_i_val=neumannXYZ)
634 29485 : CALL section_add_keyword(section, keyword)
635 29485 : CALL keyword_release(keyword)
636 :
637 29485 : END SUBROUTINE create_implicit_ps_section
638 :
639 : ! **************************************************************************************************
640 : !> \brief Creates the dielectric constant section.
641 : !> The dielectric constant is defined as a function of electronic density.
642 : !> [see O. Andreussi, I. Dabo, and N. Marzari, J. Chem. Phys., 136, 064102(2012)]
643 : !> \param section the section to be created
644 : !> \author Mohammad Hossein Bani-Hashemian
645 : ! **************************************************************************************************
646 29485 : SUBROUTINE create_dielectric_section(section)
647 : TYPE(section_type), POINTER :: section
648 :
649 : TYPE(keyword_type), POINTER :: keyword
650 : TYPE(section_type), POINTER :: subsection
651 :
652 29485 : CPASSERT(.NOT. ASSOCIATED(section))
653 : CALL section_create(section, __LOCATION__, name="DIELECTRIC", &
654 : description="Parameters for the dielectric constant function.", &
655 29485 : n_keywords=6, n_subsections=2, repeats=.FALSE.)
656 :
657 29485 : NULLIFY (keyword, subsection)
658 :
659 : CALL keyword_create(keyword, __LOCATION__, name="DIELECTRIC_CORE_CORRECTION", &
660 : description="Avoid spurious values of the dielectric constant at the ionic core for pseudopotentials "// &
661 : "where the electron density goes to zero at the core (e.g. GTH). "// &
662 : "The correction is based on rho_core.", &
663 29485 : usage="DIELECTRIC_CORE_CORRECTION <logical>", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
664 29485 : CALL section_add_keyword(section, keyword)
665 29485 : CALL keyword_release(keyword)
666 :
667 : CALL keyword_create( &
668 : keyword, __LOCATION__, name="DIELECTRIC_FUNCTION_TYPE", &
669 : enum_c_vals=s2a('density_dependent', 'spatially_dependent', 'spatially_rho_dependent'), &
670 : enum_i_vals=[rho_dependent, spatially_dependent, spatially_rho_dependent], &
671 : enum_desc=s2a("Dielectric constant as a function of the electron density "// &
672 : "as e.g. proposed within the SCCS model.", &
673 : "Various regions with different dielectric constants.", &
674 : "Various regions with different dielectric constants. The dielectric constant decays to 1.0, "// &
675 : "wherever the electron density is present."), &
676 : description="Preferred type for the dielectric constant function.", &
677 29485 : usage="DIELECTRIC_FUNCTION_TYPE <method>", default_i_val=rho_dependent)
678 29485 : CALL section_add_keyword(section, keyword)
679 29485 : CALL keyword_release(keyword)
680 :
681 : CALL keyword_create(keyword, __LOCATION__, name="dielectric_constant", variants=s2a('epsilon'), &
682 : description="Dielectric constant in the bulk of the solvent.", &
683 29485 : usage="dielectric_constant <real>", default_r_val=80.0_dp)
684 29485 : CALL section_add_keyword(section, keyword)
685 29485 : CALL keyword_release(keyword)
686 :
687 : CALL keyword_create(keyword, __LOCATION__, name="rho_min", &
688 : description="Lower density threshold.", &
689 29485 : usage="rho_min <real>", default_r_val=1.0E-4_dp)
690 29485 : CALL section_add_keyword(section, keyword)
691 29485 : CALL keyword_release(keyword)
692 :
693 : CALL keyword_create(keyword, __LOCATION__, name="rho_max", &
694 : description="Upper density threshold.", &
695 29485 : usage="rho_max <real>", default_r_val=1.0E-3_dp)
696 29485 : CALL section_add_keyword(section, keyword)
697 29485 : CALL keyword_release(keyword)
698 :
699 : CALL keyword_create( &
700 : keyword, __LOCATION__, name="DERIVATIVE_METHOD", &
701 : enum_c_vals=s2a('fft', 'fft_use_deps', 'fft_use_drho', 'cd3', 'cd5', 'cd7'), &
702 : enum_i_vals=[derivative_fft, derivative_fft_use_deps, derivative_fft_use_drho, &
703 : derivative_cd3, derivative_cd5, derivative_cd7], &
704 : enum_desc=s2a("FFT based deriv of epsilon, without correction (high cutoff needed).", &
705 : "FFT based deriv of epsilon, with correction using gradient of epsilon (high cutoff needed).", &
706 : "FFT based deriv of epsilon, with correction using gradient of rho (high cutoff needed).", &
707 : "3-point central difference derivative.", &
708 : "5-point central difference derivative.", &
709 : "7-point central difference derivative (recommended)."), &
710 : description="Preferred method for evaluating the gradient of ln(eps).", &
711 29485 : usage="DERIVATIVE_METHOD <method>", default_i_val=derivative_cd7)
712 29485 : CALL section_add_keyword(section, keyword)
713 29485 : CALL keyword_release(keyword)
714 :
715 29485 : CALL create_dielec_aa_cuboidal_section(subsection)
716 29485 : CALL section_add_subsection(section, subsection)
717 29485 : CALL section_release(subsection)
718 :
719 29485 : CALL create_dielec_xaa_annular_section(subsection)
720 29485 : CALL section_add_subsection(section, subsection)
721 29485 : CALL section_release(subsection)
722 :
723 29485 : END SUBROUTINE create_dielectric_section
724 :
725 : ! **************************************************************************************************
726 : !> \brief Creates the section for creating axis-aligned cuboidal dielectric region.
727 : !> \param section the section to be created
728 : !> \author Mohammad Hossein Bani-Hashemian
729 : ! **************************************************************************************************
730 29485 : SUBROUTINE create_dielec_aa_cuboidal_section(section)
731 : TYPE(section_type), POINTER :: section
732 :
733 : TYPE(keyword_type), POINTER :: keyword
734 :
735 29485 : CPASSERT(.NOT. ASSOCIATED(section))
736 : CALL section_create(section, __LOCATION__, name="DIELEC_AA_CUBOIDAL", &
737 : description="Parameters for creating axis-aligned cuboidal dielectric region. "// &
738 : "Note that once such a region is defined, the 'background' dielectric constant "// &
739 : "would be the default (80.0), unless a different value is specified using the "// &
740 : "keyword IMPLICIT%DIELECTRIC%DIELECTRIC_CONSTANT.", &
741 29485 : n_keywords=5, n_subsections=0, repeats=.TRUE.)
742 :
743 29485 : NULLIFY (keyword)
744 :
745 : CALL keyword_create(keyword, __LOCATION__, name="dielectric_constant", variants=s2a('epsilon'), &
746 : description="value of the dielectric constant inside the region.", &
747 29485 : usage="dielectric_constant <real>", default_r_val=80.0_dp)
748 29485 : CALL section_add_keyword(section, keyword)
749 29485 : CALL keyword_release(keyword)
750 :
751 : CALL keyword_create(keyword, __LOCATION__, name="X_xtnt", &
752 : description="The X extents of the cuboid.", &
753 : usage="X_xtnt <xmin(real)> <xmax(real)>", unit_str="angstrom", &
754 29485 : n_var=2, type_of_var=real_t)
755 29485 : CALL section_add_keyword(section, keyword)
756 29485 : CALL keyword_release(keyword)
757 :
758 : CALL keyword_create(keyword, __LOCATION__, name="Y_xtnt", &
759 : description="The Y extents of the cuboid.", &
760 : usage="Y_xtnt <ymin(real)> <ymax(real)>", unit_str="angstrom", &
761 29485 : n_var=2, type_of_var=real_t)
762 29485 : CALL section_add_keyword(section, keyword)
763 29485 : CALL keyword_release(keyword)
764 :
765 : CALL keyword_create(keyword, __LOCATION__, name="Z_xtnt", &
766 : description="The Z extents of the cuboid.", &
767 : usage="Z_xtnt <zmin(real)> <zmax(real)>", unit_str="angstrom", &
768 29485 : n_var=2, type_of_var=real_t)
769 29485 : CALL section_add_keyword(section, keyword)
770 29485 : CALL keyword_release(keyword)
771 :
772 : CALL keyword_create(keyword, __LOCATION__, name="SMOOTHING_WIDTH", variants=s2a('zeta'), &
773 : description="The width of the standard mollifier.", &
774 : usage="SMOOTHING_WIDTH <real>", unit_str="angstrom", &
775 29485 : default_r_val=cp_unit_to_cp2k(value=0.2_dp, unit_str="angstrom"))
776 29485 : CALL section_add_keyword(section, keyword)
777 29485 : CALL keyword_release(keyword)
778 :
779 29485 : END SUBROUTINE create_dielec_aa_cuboidal_section
780 :
781 : ! **************************************************************************************************
782 : !> \brief Creates the section for creating x-axis-aligned annular dielectric region.
783 : !> \param section the section to be created
784 : !> \author Mohammad Hossein Bani-Hashemian
785 : ! **************************************************************************************************
786 29485 : SUBROUTINE create_dielec_xaa_annular_section(section)
787 : TYPE(section_type), POINTER :: section
788 :
789 : TYPE(keyword_type), POINTER :: keyword
790 :
791 29485 : CPASSERT(.NOT. ASSOCIATED(section))
792 : CALL section_create(section, __LOCATION__, name="DIELEC_XAA_ANNULAR", &
793 : description="Parameters for creating x-axis-aligned annular dielectric region. "// &
794 : "Note that once such a region is defined, the 'background' dielectric constant "// &
795 : "would be the default (80.0), unless a different value is specified using the "// &
796 : "keyword IMPLICIT%DIELECTRIC%DIELECTRIC_CONSTANT.", &
797 29485 : n_keywords=5, n_subsections=0, repeats=.TRUE.)
798 :
799 29485 : NULLIFY (keyword)
800 :
801 : CALL keyword_create(keyword, __LOCATION__, name="dielectric_constant", variants=s2a('epsilon'), &
802 : description="value of the dielectric constant inside the region.", &
803 29485 : usage="dielectric_constant <real>", default_r_val=80.0_dp)
804 29485 : CALL section_add_keyword(section, keyword)
805 29485 : CALL keyword_release(keyword)
806 :
807 : CALL keyword_create(keyword, __LOCATION__, name="X_xtnt", &
808 : description="The X extents of the annulus.", &
809 : usage="X_xtnt <xmin(real)> <xmax(real)>", unit_str="angstrom", &
810 29485 : n_var=2, type_of_var=real_t)
811 29485 : CALL section_add_keyword(section, keyword)
812 29485 : CALL keyword_release(keyword)
813 :
814 : CALL keyword_create(keyword, __LOCATION__, name="base_center", &
815 : description="The y and z coordinates of the annulus' base center.", &
816 : usage="base_center <y(real)> <z(real)>", unit_str="angstrom", &
817 29485 : n_var=2, type_of_var=real_t)
818 29485 : CALL section_add_keyword(section, keyword)
819 29485 : CALL keyword_release(keyword)
820 :
821 : CALL keyword_create(keyword, __LOCATION__, name="base_radii", &
822 : description="The base radius of the annulus.", &
823 : usage="base_radii <r1(real)> <r2(real)>", unit_str="angstrom", &
824 29485 : n_var=2, type_of_var=real_t)
825 29485 : CALL section_add_keyword(section, keyword)
826 29485 : CALL keyword_release(keyword)
827 :
828 : CALL keyword_create(keyword, __LOCATION__, name="smoothing_width", variants=s2a('zeta'), &
829 : description="The width of the standard mollifier.", &
830 : usage="smoothing_width <real>", unit_str="angstrom", &
831 29485 : default_r_val=cp_unit_to_cp2k(value=0.2_dp, unit_str="angstrom"))
832 29485 : CALL section_add_keyword(section, keyword)
833 29485 : CALL keyword_release(keyword)
834 :
835 29485 : END SUBROUTINE create_dielec_xaa_annular_section
836 :
837 : ! **************************************************************************************************
838 : !> \brief Creates the section for Dirichlet boundary conditions
839 : !> \param section the section to be created
840 : !> \author Mohammad Hossein Bani-Hashemian
841 : ! **************************************************************************************************
842 29485 : SUBROUTINE create_dbc_section(section)
843 : TYPE(section_type), POINTER :: section
844 :
845 : TYPE(keyword_type), POINTER :: keyword
846 : TYPE(section_type), POINTER :: subsection
847 :
848 29485 : CPASSERT(.NOT. ASSOCIATED(section))
849 : CALL section_create(section, __LOCATION__, name="DIRICHLET_BC", &
850 : description="Parameters for creating Dirichlet type boundary conditions.", &
851 29485 : n_keywords=1, n_subsections=4, repeats=.FALSE.)
852 :
853 29485 : NULLIFY (keyword)
854 :
855 : CALL keyword_create(keyword, __LOCATION__, name="VERBOSE_OUTPUT", &
856 : description="Print out the coordinates of the vertices defining Dirichlet regions and their "// &
857 : "tessellations (in Angstrom), the values of the electrostatic potential at the regions (in a.u.), "// &
858 : "and their corresponding evaluated Lagrange multipliers.", &
859 29485 : usage="VERBOSE_OUTPUT <logical>", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
860 29485 : CALL section_add_keyword(section, keyword)
861 29485 : CALL keyword_release(keyword)
862 :
863 29485 : NULLIFY (subsection)
864 :
865 29485 : CALL create_aa_planar_section(subsection)
866 29485 : CALL section_add_subsection(section, subsection)
867 29485 : CALL section_release(subsection)
868 :
869 29485 : CALL create_planar_section(subsection)
870 29485 : CALL section_add_subsection(section, subsection)
871 29485 : CALL section_release(subsection)
872 :
873 29485 : CALL create_aa_cylindrical_section(subsection)
874 29485 : CALL section_add_subsection(section, subsection)
875 29485 : CALL section_release(subsection)
876 :
877 29485 : CALL create_aa_cuboidal_section(subsection)
878 29485 : CALL section_add_subsection(section, subsection)
879 29485 : CALL section_release(subsection)
880 :
881 29485 : END SUBROUTINE create_dbc_section
882 :
883 : ! **************************************************************************************************
884 : !> \brief Creates the section for creating axis-aligned planar Dirichlet BC.
885 : !> \param section the section to be created
886 : !> \author Mohammad Hossein Bani-Hashemian
887 : ! **************************************************************************************************
888 29485 : SUBROUTINE create_aa_planar_section(section)
889 : TYPE(section_type), POINTER :: section
890 :
891 : TYPE(keyword_type), POINTER :: keyword
892 :
893 29485 : CPASSERT(.NOT. ASSOCIATED(section))
894 : CALL section_create(section, __LOCATION__, name="AA_PLANAR", &
895 : description="Parameters for creating axis-aligned planar (rectangular) Dirichlet boundary regions.", &
896 29485 : n_keywords=10, n_subsections=0, repeats=.TRUE.)
897 :
898 29485 : NULLIFY (keyword)
899 :
900 : CALL keyword_create(keyword, __LOCATION__, name="v_D", &
901 : description="The value of the fixed potential to be imposed at the axis-aligned Dirichlet boundary.", &
902 29485 : usage="v_D <real>", unit_str="volt", type_of_var=real_t)
903 29485 : CALL section_add_keyword(section, keyword)
904 29485 : CALL keyword_release(keyword)
905 :
906 : CALL keyword_create(keyword, __LOCATION__, name="OSCILLATING_FRACTION", &
907 : description="A fraction of the field can be set to oscilate over time.", &
908 29485 : usage="OSCILLATING_FRACTION <real>", default_r_val=0.0_dp, type_of_var=real_t)
909 29485 : CALL section_add_keyword(section, keyword)
910 29485 : CALL keyword_release(keyword)
911 :
912 : CALL keyword_create(keyword, __LOCATION__, name="FREQUENCY", &
913 : description="The frequency with which the oscillating fraction oscillates.", &
914 29485 : usage="FREQUENCY <real>", default_r_val=0.0_dp, unit_str="s^-1", type_of_var=real_t)
915 29485 : CALL section_add_keyword(section, keyword)
916 29485 : CALL keyword_release(keyword)
917 :
918 : CALL keyword_create(keyword, __LOCATION__, name="PHASE", &
919 : description="The phase of the oscillattion. A phase of zero corresponds to a cosine function. ", &
920 29485 : usage="PHASE <real>", default_r_val=0.0_dp, type_of_var=real_t)
921 29485 : CALL section_add_keyword(section, keyword)
922 29485 : CALL keyword_release(keyword)
923 :
924 : CALL keyword_create(keyword, __LOCATION__, name="PARALLEL_PLANE", &
925 : enum_c_vals=s2a('XY', 'YZ', 'XZ'), &
926 : enum_i_vals=[xy_plane, yz_plane, xz_plane], &
927 : description="The coordinate plane that the region is parallel to.", &
928 : usage="PARALLEL_PLANE <plane>", &
929 29485 : type_of_var=enum_t)
930 29485 : CALL section_add_keyword(section, keyword)
931 29485 : CALL keyword_release(keyword)
932 :
933 : CALL keyword_create(keyword, __LOCATION__, name="INTERCEPT", &
934 : description="The intercept of the rectangle's plane.", &
935 : usage="INTERCEPT <real>", unit_str="angstrom", &
936 29485 : type_of_var=real_t)
937 29485 : CALL section_add_keyword(section, keyword)
938 29485 : CALL keyword_release(keyword)
939 :
940 : CALL keyword_create(keyword, __LOCATION__, name="X_xtnt", &
941 : description="The X extents of the rectangle.", &
942 : usage="X_xtnt <xmin(real)> <xmax(real)>", unit_str="angstrom", &
943 29485 : n_var=2, type_of_var=real_t)
944 29485 : CALL section_add_keyword(section, keyword)
945 29485 : CALL keyword_release(keyword)
946 :
947 : CALL keyword_create(keyword, __LOCATION__, name="Y_xtnt", &
948 : description="The Y extents of the rectangle.", &
949 : usage="Y_xtnt <ymin(real)> <ymax(real)>", unit_str="angstrom", &
950 29485 : n_var=2, type_of_var=real_t)
951 29485 : CALL section_add_keyword(section, keyword)
952 29485 : CALL keyword_release(keyword)
953 :
954 : CALL keyword_create(keyword, __LOCATION__, name="Z_xtnt", &
955 : description="The Z extents of the rectangle.", &
956 : usage="Z_xtnt <zmin(real)> <zmax(real)>", unit_str="angstrom", &
957 29485 : n_var=2, type_of_var=real_t)
958 29485 : CALL section_add_keyword(section, keyword)
959 29485 : CALL keyword_release(keyword)
960 :
961 : CALL keyword_create(keyword, __LOCATION__, name="N_PRTN", &
962 : description="The number of partitions in the directions of the unit vectors generating the "// &
963 : "corresponding PARALLEL_PLANE (e1, e2 or e3) for tiling the rectangluar region.", &
964 : usage="N_PRTN <integer> <integer>", &
965 29485 : n_var=2, default_i_vals=[1, 1])
966 29485 : CALL section_add_keyword(section, keyword)
967 29485 : CALL keyword_release(keyword)
968 :
969 : CALL keyword_create(keyword, __LOCATION__, name="THICKNESS", &
970 : description="The thickness of the planar Dirichlet region.", &
971 : usage="THICKNESS <real>", unit_str="angstrom", &
972 29485 : default_r_val=cp_unit_to_cp2k(value=0.75_dp, unit_str="angstrom"))
973 29485 : CALL section_add_keyword(section, keyword)
974 29485 : CALL keyword_release(keyword)
975 :
976 : CALL keyword_create(keyword, __LOCATION__, name="SMOOTHING_WIDTH", variants=s2a('SIGMA'), &
977 : description="The width of the transition region between the Dirichlet subdomain and its surrounding.", &
978 : usage="SMOOTHING_WIDTH <real>", unit_str="angstrom", &
979 29485 : default_r_val=cp_unit_to_cp2k(value=0.2_dp, unit_str="angstrom"))
980 29485 : CALL section_add_keyword(section, keyword)
981 29485 : CALL keyword_release(keyword)
982 :
983 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC_REGION", &
984 : description="Whether or not to take into consideration the effects of the periodicity of the "// &
985 : "simulation cell (MIXED_PERIODIC bc) for regions defined sufficiently close to the boundaries.", &
986 29485 : usage="PERIODIC_REGION <logical>", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
987 29485 : CALL section_add_keyword(section, keyword)
988 29485 : CALL keyword_release(keyword)
989 :
990 29485 : END SUBROUTINE create_aa_planar_section
991 :
992 : ! **************************************************************************************************
993 : !> \brief Creates the section for creating axis-aligned planar Dirichlet BC.
994 : !> \param section the section to be created
995 : !> \author Mohammad Hossein Bani-Hashemian
996 : ! **************************************************************************************************
997 29485 : SUBROUTINE create_planar_section(section)
998 : TYPE(section_type), POINTER :: section
999 :
1000 : TYPE(keyword_type), POINTER :: keyword
1001 :
1002 29485 : CPASSERT(.NOT. ASSOCIATED(section))
1003 : CALL section_create( &
1004 : section, __LOCATION__, name="PLANAR", &
1005 : description="Parameters for creating planar (rectangular) Dirichlet boundary regions with given vertices.", &
1006 29485 : n_keywords=7, n_subsections=0, repeats=.TRUE.)
1007 :
1008 29485 : NULLIFY (keyword)
1009 :
1010 : CALL keyword_create(keyword, __LOCATION__, name="v_D", &
1011 : description="The value of the fixed potential to be imposed at the planar Dirichlet boundary.", &
1012 29485 : usage="v_D <real>", unit_str="volt", type_of_var=real_t)
1013 29485 : CALL section_add_keyword(section, keyword)
1014 29485 : CALL keyword_release(keyword)
1015 :
1016 : CALL keyword_create(keyword, __LOCATION__, name="OSCILLATING_FRACTION", &
1017 : description="A fraction of the field can be set to oscilate over time.", &
1018 29485 : usage="OSCILLATING_FRACTION <real>", default_r_val=0.0_dp, type_of_var=real_t)
1019 29485 : CALL section_add_keyword(section, keyword)
1020 29485 : CALL keyword_release(keyword)
1021 :
1022 : CALL keyword_create(keyword, __LOCATION__, name="FREQUENCY", &
1023 : description="The frequency with which the oscillating fraction oscillates.", &
1024 29485 : usage="FREQUENCY <real>", default_r_val=0.0_dp, unit_str="s^-1", type_of_var=real_t)
1025 29485 : CALL section_add_keyword(section, keyword)
1026 29485 : CALL keyword_release(keyword)
1027 :
1028 : CALL keyword_create(keyword, __LOCATION__, name="PHASE", &
1029 : description="The phase of the oscillattion. A phase of zero corresponds to a cosine function. ", &
1030 29485 : usage="PHASE <real>", default_r_val=0.0_dp, type_of_var=real_t)
1031 29485 : CALL section_add_keyword(section, keyword)
1032 29485 : CALL keyword_release(keyword)
1033 :
1034 : CALL keyword_create(keyword, __LOCATION__, name="A", &
1035 : description="Coordinates of the vertex A.", &
1036 : usage="A <x(real)> <y(real)> <z(real)>", unit_str="angstrom", &
1037 29485 : n_var=3, type_of_var=real_t)
1038 29485 : CALL section_add_keyword(section, keyword)
1039 29485 : CALL keyword_release(keyword)
1040 :
1041 : CALL keyword_create(keyword, __LOCATION__, name="B", &
1042 : description="Coordinates of the vertex B.", &
1043 : usage="B <x(real)> <y(real)> <z(real)>", unit_str="angstrom", &
1044 29485 : n_var=3, type_of_var=real_t)
1045 29485 : CALL section_add_keyword(section, keyword)
1046 29485 : CALL keyword_release(keyword)
1047 :
1048 : CALL keyword_create(keyword, __LOCATION__, name="C", &
1049 : description="Coordinates of the vertex C.", &
1050 : usage="C <x(real)> <y(real)> <z(real)>", unit_str="angstrom", &
1051 29485 : n_var=3, type_of_var=real_t)
1052 29485 : CALL section_add_keyword(section, keyword)
1053 29485 : CALL keyword_release(keyword)
1054 :
1055 : CALL keyword_create( &
1056 : keyword, __LOCATION__, name="N_PRTN", &
1057 : description="The number of partitions along the edges for tiling the rectangular region. If the edges "// &
1058 : "have different lengths, from the two given values, the larger one will be assigned to the longer edge.", &
1059 : usage="N_PRTN <integer> <integer>", &
1060 29485 : n_var=2, default_i_vals=[1, 1])
1061 29485 : CALL section_add_keyword(section, keyword)
1062 29485 : CALL keyword_release(keyword)
1063 :
1064 : CALL keyword_create(keyword, __LOCATION__, name="THICKNESS", &
1065 : description="The thickness of the planar Dirichlet region.", &
1066 : usage="THICKNESS <real>", unit_str="angstrom", &
1067 29485 : default_r_val=cp_unit_to_cp2k(value=0.75_dp, unit_str="angstrom"))
1068 29485 : CALL section_add_keyword(section, keyword)
1069 29485 : CALL keyword_release(keyword)
1070 :
1071 : CALL keyword_create(keyword, __LOCATION__, name="SMOOTHING_WIDTH", variants=s2a('SIGMA'), &
1072 : description="The width of the transition region between the Dirichlet subdomain and its surrounding.", &
1073 : usage="SMOOTHING_WIDTH <real>", unit_str="angstrom", &
1074 29485 : default_r_val=cp_unit_to_cp2k(value=0.2_dp, unit_str="angstrom"))
1075 29485 : CALL section_add_keyword(section, keyword)
1076 29485 : CALL keyword_release(keyword)
1077 :
1078 29485 : END SUBROUTINE create_planar_section
1079 :
1080 : ! **************************************************************************************************
1081 : !> \brief Creates the section for creating x-axis-aligned cylindrical Dirichlet BC.
1082 : !> \param section the section to be created
1083 : !> \author Mohammad Hossein Bani-Hashemian
1084 : ! **************************************************************************************************
1085 29485 : SUBROUTINE create_aa_cylindrical_section(section)
1086 : TYPE(section_type), POINTER :: section
1087 :
1088 : TYPE(keyword_type), POINTER :: keyword
1089 :
1090 29485 : CPASSERT(.NOT. ASSOCIATED(section))
1091 : CALL section_create(section, __LOCATION__, name="AA_CYLINDRICAL", &
1092 : description="Parameters for creating axis-aligned cylindrical Dirichlet boundary regions.", &
1093 29485 : n_keywords=11, n_subsections=0, repeats=.TRUE.)
1094 :
1095 29485 : NULLIFY (keyword)
1096 :
1097 : CALL keyword_create(keyword, __LOCATION__, name="v_D", &
1098 : description="The value of the fixed potential to be imposed at the cylindrical Dirichlet boundary.", &
1099 29485 : usage="v_D <real>", unit_str="volt", type_of_var=real_t)
1100 29485 : CALL section_add_keyword(section, keyword)
1101 29485 : CALL keyword_release(keyword)
1102 :
1103 : CALL keyword_create(keyword, __LOCATION__, name="OSCILLATING_FRACTION", &
1104 : description="A fraction of the field can be set to oscilate over time.", &
1105 29485 : usage="OSCILLATING_FRACTION <real>", default_r_val=0.0_dp, type_of_var=real_t)
1106 29485 : CALL section_add_keyword(section, keyword)
1107 29485 : CALL keyword_release(keyword)
1108 :
1109 : CALL keyword_create(keyword, __LOCATION__, name="FREQUENCY", &
1110 : description="The frequency with which the oscillating fraction oscillates.", &
1111 29485 : usage="FREQUENCY <real>", default_r_val=0.0_dp, unit_str="s^-1", type_of_var=real_t)
1112 29485 : CALL section_add_keyword(section, keyword)
1113 29485 : CALL keyword_release(keyword)
1114 :
1115 : CALL keyword_create(keyword, __LOCATION__, name="PHASE", &
1116 : description="The phase of the oscillattion. A phase of zero corresponds to a cosine function. ", &
1117 29485 : usage="PHASE <real>", default_r_val=0.0_dp, type_of_var=real_t)
1118 29485 : CALL section_add_keyword(section, keyword)
1119 29485 : CALL keyword_release(keyword)
1120 :
1121 : CALL keyword_create(keyword, __LOCATION__, name="PARALLEL_AXIS", &
1122 : enum_c_vals=s2a('X', 'Y', 'Z'), &
1123 : enum_i_vals=[x_axis, y_axis, z_axis], &
1124 : description="The coordinate axis that the cylindrical region extends along.", &
1125 : usage="PARALLEL_AXIS <axis>", &
1126 29485 : type_of_var=enum_t)
1127 29485 : CALL section_add_keyword(section, keyword)
1128 29485 : CALL keyword_release(keyword)
1129 :
1130 : CALL keyword_create(keyword, __LOCATION__, name="xtnt", &
1131 : description="The extents of the cylinder along its central axis.", &
1132 : usage="xtnt <xmin(real)> <xmax(real)>", unit_str="angstrom", &
1133 29485 : n_var=2, type_of_var=real_t)
1134 29485 : CALL section_add_keyword(section, keyword)
1135 29485 : CALL keyword_release(keyword)
1136 :
1137 : CALL keyword_create(keyword, __LOCATION__, name="BASE_CENTER", &
1138 : description="The y and z coordinates (x and z or x and y coordinates, "// &
1139 : "depending on the choice of the parallel axis) of the cylinder's base center.", &
1140 : usage="BASE_CENTER <y(real)> <z(real)>", unit_str="angstrom", &
1141 29485 : n_var=2, type_of_var=real_t)
1142 29485 : CALL section_add_keyword(section, keyword)
1143 29485 : CALL keyword_release(keyword)
1144 :
1145 : CALL keyword_create(keyword, __LOCATION__, name="BASE_RADIUS", &
1146 : description="The base radius of the cylinder.", &
1147 : usage="BASE_RADIUS <real>", unit_str="angstrom", &
1148 29485 : default_r_val=cp_unit_to_cp2k(value=1.0_dp, unit_str="angstrom"))
1149 29485 : CALL section_add_keyword(section, keyword)
1150 29485 : CALL keyword_release(keyword)
1151 :
1152 : CALL keyword_create(keyword, __LOCATION__, name="N_SIDES", &
1153 : description="The number of sides (faces) of the n-gonal prism approximating the cylinder.", &
1154 29485 : usage="N_SIDES <integer>", default_i_val=5)
1155 29485 : CALL section_add_keyword(section, keyword)
1156 29485 : CALL keyword_release(keyword)
1157 :
1158 : CALL keyword_create(keyword, __LOCATION__, name="APX_TYPE", &
1159 : enum_c_vals=s2a('CIRCUMSCRIBED', 'INSCRIBED'), &
1160 : enum_i_vals=[CIRCUMSCRIBED, INSCRIBED], &
1161 : description="Specifies the type of the n-gonal prism approximating the cylinder.", &
1162 29485 : usage="APX_TYPE <apx_type>", default_i_val=CIRCUMSCRIBED)
1163 29485 : CALL section_add_keyword(section, keyword)
1164 29485 : CALL keyword_release(keyword)
1165 :
1166 : CALL keyword_create( &
1167 : keyword, __LOCATION__, name="N_PRTN", &
1168 : description="The number of partitions along the face edges of the prism for tiling. If the edges "// &
1169 : "have different lengths, from the two given values, the larger one will be assigned to the longer edge.", &
1170 : usage="N_PRTN <integer> <integer>", &
1171 29485 : n_var=2, default_i_vals=[1, 1])
1172 29485 : CALL section_add_keyword(section, keyword)
1173 29485 : CALL keyword_release(keyword)
1174 :
1175 : CALL keyword_create(keyword, __LOCATION__, name="THICKNESS", &
1176 : description="The thickness of the cylinder.", &
1177 : usage="THICKNESS <real>", unit_str="angstrom", &
1178 29485 : default_r_val=cp_unit_to_cp2k(value=0.75_dp, unit_str="angstrom"))
1179 29485 : CALL section_add_keyword(section, keyword)
1180 29485 : CALL keyword_release(keyword)
1181 :
1182 : CALL keyword_create(keyword, __LOCATION__, name="SMOOTHING_WIDTH", variants=s2a('SIGMA'), &
1183 : description="The width of the transition region between the Dirichlet subdomain and its surrounding.", &
1184 : usage="SMOOTHING_WIDTH <real>", unit_str="angstrom", &
1185 29485 : default_r_val=cp_unit_to_cp2k(value=0.2_dp, unit_str="angstrom"))
1186 29485 : CALL section_add_keyword(section, keyword)
1187 29485 : CALL keyword_release(keyword)
1188 :
1189 : CALL keyword_create( &
1190 : keyword, __LOCATION__, name="delta_alpha", &
1191 : description="A central angle specifying the gap between the faces of the n-gonal prism. To avoide overlap "// &
1192 : "between the cuboids (of the given thickness) built on top of the faces, a larger value is required if the"// &
1193 : " number of faces (N_SIDES) is quite few and/or the base radius is fairly small.", &
1194 29485 : usage="delta_alpha <real>", default_r_val=0.05_dp, unit_str="rad")
1195 29485 : CALL section_add_keyword(section, keyword)
1196 29485 : CALL keyword_release(keyword)
1197 :
1198 29485 : END SUBROUTINE create_aa_cylindrical_section
1199 :
1200 : ! **************************************************************************************************
1201 : !> \brief Creates the section for creating axis-aligned cuboidal Dirichlet region.
1202 : !> \param section the section to be created
1203 : !> \author Mohammad Hossein Bani-Hashemian
1204 : ! **************************************************************************************************
1205 29485 : SUBROUTINE create_aa_cuboidal_section(section)
1206 : TYPE(section_type), POINTER :: section
1207 :
1208 : TYPE(keyword_type), POINTER :: keyword
1209 :
1210 29485 : CPASSERT(.NOT. ASSOCIATED(section))
1211 : CALL section_create(section, __LOCATION__, name="AA_CUBOIDAL", &
1212 : description="Parameters for creating axis-aligned cuboidal Dirichlet regions.", &
1213 29485 : n_keywords=7, n_subsections=0, repeats=.TRUE.)
1214 :
1215 29485 : NULLIFY (keyword)
1216 :
1217 : CALL keyword_create(keyword, __LOCATION__, name="v_D", &
1218 : description="The value of the fixed potential to be imposed at the region.", &
1219 29485 : usage="v_D <real>", unit_str="volt", type_of_var=real_t)
1220 29485 : CALL section_add_keyword(section, keyword)
1221 29485 : CALL keyword_release(keyword)
1222 :
1223 : CALL keyword_create(keyword, __LOCATION__, name="OSCILLATING_FRACTION", &
1224 : description="A fraction of the field can be set to oscilate over time.", &
1225 29485 : usage="OSCILLATING_FRACTION <real>", default_r_val=0.0_dp, type_of_var=real_t)
1226 29485 : CALL section_add_keyword(section, keyword)
1227 29485 : CALL keyword_release(keyword)
1228 :
1229 : CALL keyword_create(keyword, __LOCATION__, name="FREQUENCY", &
1230 : description="The frequency with which the oscillating fraction oscillates.", &
1231 29485 : usage="FREQUENCY <real>", default_r_val=0.0_dp, unit_str="s^-1", type_of_var=real_t)
1232 29485 : CALL section_add_keyword(section, keyword)
1233 29485 : CALL keyword_release(keyword)
1234 :
1235 : CALL keyword_create(keyword, __LOCATION__, name="PHASE", &
1236 : description="The phase of the oscillattion. A phase of zero corresponds to a cosine function. ", &
1237 29485 : usage="PHASE <real>", default_r_val=0.0_dp, type_of_var=real_t)
1238 29485 : CALL section_add_keyword(section, keyword)
1239 29485 : CALL keyword_release(keyword)
1240 :
1241 : CALL keyword_create(keyword, __LOCATION__, name="X_xtnt", &
1242 : description="The X extents of the cuboid.", &
1243 : usage="X_xtnt <xmin(real)> <xmax(real)>", unit_str="angstrom", &
1244 29485 : n_var=2, type_of_var=real_t)
1245 29485 : CALL section_add_keyword(section, keyword)
1246 29485 : CALL keyword_release(keyword)
1247 :
1248 : CALL keyword_create(keyword, __LOCATION__, name="Y_xtnt", &
1249 : description="The Y extents of the cuboid.", &
1250 : usage="Y_xtnt <ymin(real)> <ymax(real)>", unit_str="angstrom", &
1251 29485 : n_var=2, type_of_var=real_t)
1252 29485 : CALL section_add_keyword(section, keyword)
1253 29485 : CALL keyword_release(keyword)
1254 :
1255 : CALL keyword_create(keyword, __LOCATION__, name="Z_xtnt", &
1256 : description="The Z extents of the cuboid.", &
1257 : usage="Z_xtnt <zmin(real)> <zmax(real)>", unit_str="angstrom", &
1258 29485 : n_var=2, type_of_var=real_t)
1259 29485 : CALL section_add_keyword(section, keyword)
1260 29485 : CALL keyword_release(keyword)
1261 :
1262 : CALL keyword_create(keyword, __LOCATION__, name="N_PRTN", &
1263 : description="The number of partitions in the x, y and z directions for partitioning the cuboid.", &
1264 : usage="N_PRTN <integer> <integer> <integer>", &
1265 29485 : n_var=3, default_i_vals=[1, 1, 1])
1266 29485 : CALL section_add_keyword(section, keyword)
1267 29485 : CALL keyword_release(keyword)
1268 :
1269 : CALL keyword_create(keyword, __LOCATION__, name="SMOOTHING_WIDTH", variants=s2a('SIGMA'), &
1270 : description="The width of the transition region between the Dirichlet subdomain and its surrounding.", &
1271 : usage="SMOOTHING_WIDTH <real>", unit_str="angstrom", &
1272 29485 : default_r_val=cp_unit_to_cp2k(value=0.2_dp, unit_str="angstrom"))
1273 29485 : CALL section_add_keyword(section, keyword)
1274 29485 : CALL keyword_release(keyword)
1275 :
1276 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC_REGION", &
1277 : description="Whether or not to take into consideration the effects of the periodicity of the "// &
1278 : "simulation cell (MIXED_PERIODIC bc) for regions defined sufficiently close to the boundaries.", &
1279 29485 : usage="PERIODIC_REGION <logical>", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1280 29485 : CALL section_add_keyword(section, keyword)
1281 29485 : CALL keyword_release(keyword)
1282 :
1283 29485 : END SUBROUTINE create_aa_cuboidal_section
1284 :
1285 : END MODULE input_cp2k_poisson
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