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input_cp2k_poisson.F
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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 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! **************************************************************************************************
14MODULE 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!***
96CONTAINS
97
98! **************************************************************************************************
99!> \brief Creates the Poisson section
100!> \param section the section to create
101!> \author teo
102! **************************************************************************************************
103 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 cpassert(.NOT. ASSOCIATED(section))
110 CALL section_create(section, __location__, name="poisson", &
111 description="Sets up the poisson resolutor.", &
112 n_keywords=1, n_subsections=0, repeats=.false.)
113
114 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 (but only PERIODIC XZ) and 3D systems. It does not "// &
131 "require very large unit cells, only that the density goes to zero on the faces of "// &
132 "the cell. The use of PREFERRED_FFT_LIBRARY FFTSG is required.", &
133 "IMPLICIT allows for 0D, 1D, 2D and 3D systems."), &
134 citations=(/blochl1995, martyna1999, genovese2006, genovese2007/), &
135 default_i_val=pw_poisson_periodic)
136 CALL section_add_keyword(section, keyword)
137 CALL keyword_release(keyword)
138
139 CALL keyword_create(keyword, __location__, name="PERIODIC", &
140 description="Specify the directions in which PBC apply. Important notice,"// &
141 " this only applies to the electrostatics."// &
142 " See the CELL section to specify the periodicity used for e.g. the pair lists."// &
143 " Typically the settings should be 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 default_i_val=use_perd_xyz)
150 CALL section_add_keyword(section, keyword)
151 CALL keyword_release(keyword)
152
153 CALL create_mt_section(subsection)
154 CALL section_add_subsection(section, subsection)
155 CALL section_release(subsection)
156
157 CALL create_wavelet_section(subsection)
158 CALL section_add_subsection(section, subsection)
159 CALL section_release(subsection)
160
161 CALL create_multipole_section(subsection)
162 CALL section_add_subsection(section, subsection)
163 CALL section_release(subsection)
164
165 CALL create_ewald_section(subsection)
166 CALL section_add_subsection(section, subsection)
167 CALL section_release(subsection)
168
169 CALL create_implicit_ps_section(subsection)
170 CALL section_add_subsection(section, subsection)
171 CALL section_release(subsection)
172 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 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 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 n_keywords=1, n_subsections=0, repeats=.false.)
191
192 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 unit_str="angstrom")
197 CALL section_add_keyword(section, keyword)
198 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 unit_str="hartree", default_r_val=1.0e-6_dp)
204 CALL section_add_keyword(section, keyword)
205 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 default_l_val=.false., lone_keyword_l_val=.true.)
211 CALL section_add_keyword(section, keyword)
212 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 usage="NGRIDS <integer> <integer> <integer> ", n_var=3, default_i_vals=(/50, 50, 50/))
217 CALL section_add_keyword(section, keyword)
218 CALL keyword_release(keyword)
219
220 CALL create_gspace_interp_section(subsection)
221 CALL section_add_subsection(section, subsection)
222 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 print_level=medium_print_level, filename="GSpace-SplInterp")
227 CALL section_add_subsection(section, subsection)
228 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 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
233 CALL section_add_subsection(section, subsection)
234 CALL section_release(subsection)
235
236 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 SUBROUTINE create_mt_section(section)
244 TYPE(section_type), POINTER :: section
245
246 TYPE(keyword_type), POINTER :: keyword
247
248 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 citations=(/martyna1999/))
256
257 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 n_var=1, default_r_val=7.0_dp)
263 CALL section_add_keyword(section, keyword)
264 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 n_var=1, default_r_val=2.0_dp)
272 CALL section_add_keyword(section, keyword)
273 CALL keyword_release(keyword)
274
275 END SUBROUTINE create_mt_section
276
277! **************************************************************************************************
278!> \brief ...
279!> \param section will contain the ewald section
280!> \author fawzi
281! **************************************************************************************************
282 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 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 citations=(/ewald1921, darden1993, essmann1995, toukmaji1996, laino2008/))
293
294 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 "SPME is the smooth particle mesh using beta-Euler splines (recommended)"))
313 CALL section_add_keyword(section, keyword)
314 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 unit_str="hartree", default_r_val=1.0e-6_dp)
324 CALL section_add_keyword(section, keyword)
325 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 usage="RCUT 5.0", n_var=1, type_of_var=real_t, unit_str="angstrom")
334 CALL section_add_keyword(section, keyword)
335 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 "For Tight-binding application a recommended value is alpha = 1.0. "// &
341 "Tuning alpha, r_cut and gmax is needed to obtain O(N**1.5) scaling for ewald.", &
342 usage="alpha .30", &
343 default_r_val=cp_unit_to_cp2k(value=0.35_dp, unit_str="angstrom^-1"), &
344 unit_str='angstrom^-1')
345 CALL section_add_keyword(section, keyword)
346 CALL keyword_release(keyword)
347
348 CALL keyword_create(keyword, __location__, name="gmax", &
349 description="number of grid points (SPME and EWALD). If a single number is specified, "// &
350 "the same number of points is used for all three directions on the grid. "// &
351 "If three numbers are given, each direction can have a different number of points. "// &
352 "The number of points needs to be FFTable (which depends on the library used) and odd for EWALD. "// &
353 "The optimal number depends e.g. on alpha and the size of the cell. 1 point per Angstrom is common.", &
354 usage="gmax 25 25 25", n_var=-1, type_of_var=integer_t)
355 CALL section_add_keyword(section, keyword)
356 CALL keyword_release(keyword)
357
358 CALL keyword_create(keyword, __location__, name="ns_max", &
359 description="number of grid points on small mesh (PME only), should be odd.", &
360 usage="ns_max 11", default_i_val=11)
361 CALL section_add_keyword(section, keyword)
362 CALL keyword_release(keyword)
363
364 CALL keyword_create(keyword, __location__, name="o_spline", &
365 description="order of the beta-Euler spline (SPME only)", &
366 usage="o_spline 6", default_i_val=6)
367 CALL section_add_keyword(section, keyword)
368 CALL keyword_release(keyword)
369
370 CALL keyword_create(keyword, __location__, name="epsilon", &
371 description="tolerance of gaussians for fft interpolation (PME only)", &
372 usage="epsilon 1e-6", default_r_val=1.e-6_dp)
373 CALL section_add_keyword(section, keyword)
374 CALL keyword_release(keyword)
375
376 NULLIFY (subsection)
377 CALL create_rsgrid_section(subsection)
378 CALL section_add_subsection(section, subsection)
379 CALL section_release(subsection)
380
381 NULLIFY (subsection)
382 CALL section_create(subsection, __location__, name="MULTIPOLES", &
383 description="Enables the use of multipoles in the treatment of the electrostatics.", &
384 n_keywords=0, n_subsections=1, repeats=.false., &
385 citations=(/aguado2003, laino2008/))
386
387 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
388 description="Controls the activation of the Multipoles", &
389 usage="&MULTIPOLES T", default_l_val=.false., lone_keyword_l_val=.true.)
390 CALL section_add_keyword(subsection, keyword)
391 CALL keyword_release(keyword)
392
393 CALL keyword_create(keyword, __location__, name="MAX_MULTIPOLE_EXPANSION", &
394 description="Specify the maximum level of multipoles expansion used "// &
395 "for the electrostatics.", &
396 usage="MAX_MULTIPOLE_EXPANSION DIPOLE", &
397 enum_c_vals=s2a("NONE", "CHARGE", "DIPOLE", "QUADRUPOLE"), &
398 enum_desc=s2a("No multipolar terms! Check the codes providing a zero contribution.", &
399 "Use up to the Charge term", &
400 "Use up to the Dipole term", &
401 "Use up to the Quadrupole term"), &
402 enum_i_vals=(/do_multipole_none, do_multipole_charge, do_multipole_dipole, &
403 do_multipole_quadrupole/), type_of_var=enum_t)
404 CALL section_add_keyword(subsection, keyword)
405 CALL keyword_release(keyword)
406
407 CALL keyword_create(keyword, __location__, name="POL_SCF", &
408 description="Specify the method to obtain self consistent induced "// &
409 "multipole moments.", &
410 usage="POL_SCF CONJUGATE_GRADIENT", &
411 enum_c_vals=s2a("NONE", "SELF_CONSISTENT", "CONJUGATE_GRADIENT"), &
412 enum_desc=s2a("No inducible multipoles.", &
413 "Conventional self-consistent iteration.", &
414 "Linear conjugate-gradient optimization of the sum "// &
415 "of the electrostatic and induction energy. This "// &
416 "method does not support non-linear polarization "// &
417 "but is sometimes faster."), &
418 enum_i_vals=(/do_fist_pol_none, do_fist_pol_sc, do_fist_pol_cg/), &
419 type_of_var=enum_t, default_i_val=do_fist_pol_none)
420 CALL section_add_keyword(subsection, keyword)
421 CALL keyword_release(keyword)
422
423 CALL keyword_create(keyword, __location__, name="MAX_IPOL_ITER", &
424 description="Specify the maximum number of iterations for induced "// &
425 "dipoles", &
426 usage="MAX_IPOL_ITER {int}", type_of_var=integer_t, &
427 n_var=1, default_i_val=0)
428 CALL section_add_keyword(subsection, keyword)
429 CALL keyword_release(keyword)
430
431 CALL keyword_create(keyword, __location__, name="EPS_POL", &
432 description="Specify the rmsd threshold for the derivatives "// &
433 "of the energy towards the Cartesian dipoles components", &
434 usage="EPS_POL {real}", type_of_var=real_t, &
435 n_var=1, default_r_val=0.5e-07_dp)
436 CALL section_add_keyword(subsection, keyword)
437 CALL keyword_release(keyword)
438
439 CALL section_add_subsection(section, subsection)
440 CALL section_release(subsection)
441
442 NULLIFY (subsection)
443 CALL section_create(subsection, __location__, name="PRINT", &
444 description="Controls printing of Ewald properties", &
445 n_keywords=0, n_subsections=1, repeats=.false.)
446 NULLIFY (print_key)
447 CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_RUN_INFO", &
448 description="controls the printing of ewald setup", &
449 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
450 CALL section_add_subsection(subsection, print_key)
451 CALL section_release(print_key)
452 CALL section_add_subsection(section, subsection)
453 CALL section_release(subsection)
454
455 END SUBROUTINE create_ewald_section
456
457! **************************************************************************************************
458!> \brief creates the interpolation section for the periodic QM/MM
459!> \param section ...
460!> \author tlaino
461! **************************************************************************************************
462 SUBROUTINE create_gspace_interp_section(section)
463 TYPE(section_type), POINTER :: section
464
465 TYPE(keyword_type), POINTER :: keyword
466 TYPE(section_type), POINTER :: print_key
467
468 cpassert(.NOT. ASSOCIATED(section))
469 CALL section_create(section, __location__, name="interpolator", &
470 description="controls the interpolation for the G-space term", &
471 n_keywords=5, n_subsections=0, repeats=.false.)
472
473 NULLIFY (keyword, print_key)
474
475 CALL keyword_create(keyword, __location__, name="aint_precond", &
476 description="the approximate inverse to use to get the starting point"// &
477 " for the linear solver of the spline3 methods", &
478 usage="kind spline3", &
479 default_i_val=precond_spl3_aint, &
480 enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
481 "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
482 enum_i_vals=(/no_precond, precond_spl3_aint, precond_spl3_1, &
483 precond_spl3_aint2, precond_spl3_2, precond_spl3_3/))
484 CALL section_add_keyword(section, keyword)
485 CALL keyword_release(keyword)
486
487 CALL keyword_create(keyword, __location__, name="precond", &
488 description="The preconditioner used"// &
489 " for the linear solver of the spline3 methods", &
490 usage="kind spline3", &
491 default_i_val=precond_spl3_3, &
492 enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
493 "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
494 enum_i_vals=(/no_precond, precond_spl3_aint, precond_spl3_1, &
495 precond_spl3_aint2, precond_spl3_2, precond_spl3_3/))
496 CALL section_add_keyword(section, keyword)
497 CALL keyword_release(keyword)
498
499 CALL keyword_create(keyword, __location__, name="eps_x", &
500 description="accuracy on the solution for spline3 the interpolators", &
501 usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
502 CALL section_add_keyword(section, keyword)
503 CALL keyword_release(keyword)
504
505 CALL keyword_create(keyword, __location__, name="eps_r", &
506 description="accuracy on the residual for spline3 the interpolators", &
507 usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
508 CALL section_add_keyword(section, keyword)
509 CALL keyword_release(keyword)
510
511 CALL keyword_create(keyword, __location__, name="max_iter", &
512 variants=(/'maxiter'/), &
513 description="the maximum number of iterations", &
514 usage="max_iter 200", default_i_val=100)
515 CALL section_add_keyword(section, keyword)
516 CALL keyword_release(keyword)
517
518 NULLIFY (print_key)
519 CALL cp_print_key_section_create(print_key, __location__, "conv_info", &
520 description="if convergence information about the linear solver"// &
521 " of the spline methods should be printed", &
522 print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), &
523 each_iter_values=(/10/), filename="__STD_OUT__", &
524 add_last=add_last_numeric)
525 CALL section_add_subsection(section, print_key)
526 CALL section_release(print_key)
527
528 END SUBROUTINE create_gspace_interp_section
529
530! **************************************************************************************************
531!> \brief Creates the wavelet section
532!> \param section the section to create
533!> \author fschiff
534!> \note
535!> this approach is based on the development of T. Deutsch and S. Goedecker
536! **************************************************************************************************
537 SUBROUTINE create_wavelet_section(section)
538 TYPE(section_type), POINTER :: section
539
540 TYPE(keyword_type), POINTER :: keyword
541
542 cpassert(.NOT. ASSOCIATED(section))
543 CALL section_create( &
544 section, __location__, name="wavelet", &
545 description="Sets up parameters of wavelet based poisson solver.", &
546 n_keywords=1, n_subsections=0, repeats=.false., &
547 citations=(/genovese2006, genovese2007/))
548
549 NULLIFY (keyword)
550
551 CALL keyword_create( &
552 keyword, __location__, name="SCF_TYPE", &
553 description="Type of scaling function used in the wavelet approach, the total energy depends on this choice, "// &
554 "and the convergence with respect to cutoff depends on the selected scaling functions. "// &
555 "Possible values are 8,14,16,20,24,30,40,50,60,100", &
556 usage="SCF_TYPE integer", &
557 n_var=1, default_i_val=40)
558 CALL section_add_keyword(section, keyword)
559 CALL keyword_release(keyword)
560
561 END SUBROUTINE create_wavelet_section
562
563! **************************************************************************************************
564!> \brief Creates the section for the implicit (generalized) poisson solver
565!> \param section the section to be created
566!> \author Mohammad Hossein Bani-Hashemian
567! **************************************************************************************************
568 SUBROUTINE create_implicit_ps_section(section)
569 TYPE(section_type), POINTER :: section
570
571 TYPE(keyword_type), POINTER :: keyword
572 TYPE(section_type), POINTER :: subsection
573
574 cpassert(.NOT. ASSOCIATED(section))
575 CALL section_create(section, __location__, name="IMPLICIT", &
576 description="Parameters for the implicit (generalized) Poisson solver.", &
577 citations=(/banihashemian2016/), &
578 n_keywords=6, n_subsections=2, repeats=.false.)
579
580 NULLIFY (subsection, keyword)
581
582 CALL create_dielectric_section(subsection)
583 CALL section_add_subsection(section, subsection)
584 CALL section_release(subsection)
585
586 CALL create_dbc_section(subsection)
587 CALL section_add_subsection(section, subsection)
588 CALL section_release(subsection)
589
590 CALL keyword_create( &
591 keyword, __location__, name="BOUNDARY_CONDITIONS", &
592 enum_c_vals=s2a('PERIODIC', 'MIXED', 'MIXED_PERIODIC', 'NEUMANN'), &
593 enum_desc=s2a('periodic boundary conditions', 'Dirichlet + homogeneous Neumann boundary conditions', &
594 'Dirichlet + periodic boundary conditions', 'homogeneous Neumann BC (zero-average solution)'), &
595 enum_i_vals=(/periodic_bc, mixed_bc, mixed_periodic_bc, neumann_bc/), &
596 description="Specifies the type of boundary conditions. Dirichlet=fixed value, Neumann=zero normal deriv. "// &
597 "Mixed and Neumann boundaries essentially requires FFTW3 so that all grid sizes are FFT-able.", &
598 usage="BOUNDARY_CONDITIONS <bc_type>", default_i_val=periodic_bc)
599 CALL section_add_keyword(section, keyword)
600 CALL keyword_release(keyword)
601
602 CALL keyword_create(keyword, __location__, name="ZERO_INITIAL_GUESS", &
603 description="Whether or not to use zero potential as initial guess.", &
604 usage="ZERO_INITIAL_GUESS <logical>", default_l_val=.false., lone_keyword_l_val=.true.)
605 CALL section_add_keyword(section, keyword)
606 CALL keyword_release(keyword)
607
608 CALL keyword_create(keyword, __location__, name="max_iter", &
609 description="Maximum number of iterations.", &
610 usage="max_iter <integer>", default_i_val=30)
611 CALL section_add_keyword(section, keyword)
612 CALL keyword_release(keyword)
613
614 CALL keyword_create(keyword, __location__, name="tol", &
615 description="Stopping tolerance.", &
616 usage="tol <real>", default_r_val=1.0e-8_dp)
617 CALL section_add_keyword(section, keyword)
618 CALL keyword_release(keyword)
619
620 CALL keyword_create(keyword, __location__, name="OR_PARAMETER", variants=s2a('omega'), &
621 description="Over-relaxation parameter (large epsilon requires smaller omega ~0.1).", &
622 usage="OR_PARAMETER <real>", default_r_val=1.0_dp)
623 CALL section_add_keyword(section, keyword)
624 CALL keyword_release(keyword)
625
626 CALL keyword_create( &
627 keyword, __location__, name="NEUMANN_DIRECTIONS", &
628 enum_c_vals=s2a('XYZ', 'XY', 'XZ', 'YZ', 'X', 'Y', 'Z'), &
629 enum_i_vals=(/neumannxyz, neumannxy, neumannxz, neumannyz, neumannx, neumanny, neumannz/), &
630 description="Directions in which homogeneous Neumann conditions are imposed. In the remaining directions "// &
631 "periodic conditions will be enforced. Having specified MIXED or NEUMANN as BOUNDARY_CONDITIONS, "// &
632 "the keyword is meant to be used to combine periodic and homogeneous Neumann conditions at the "// &
633 "boundaries of the simulation cell.", &
634 usage="NEUMANN_DIRECTIONS <direction>", default_i_val=neumannxyz)
635 CALL section_add_keyword(section, keyword)
636 CALL keyword_release(keyword)
637
638 END SUBROUTINE create_implicit_ps_section
639
640! **************************************************************************************************
641!> \brief Creates the dielectric constant section.
642!> The dielectric constant is defined as a function of electronic density.
643!> [see O. Andreussi, I. Dabo, and N. Marzari, J. Chem. Phys., 136, 064102(2012)]
644!> \param section the section to be created
645!> \author Mohammad Hossein Bani-Hashemian
646! **************************************************************************************************
647 SUBROUTINE create_dielectric_section(section)
648 TYPE(section_type), POINTER :: section
649
650 TYPE(keyword_type), POINTER :: keyword
651 TYPE(section_type), POINTER :: subsection
652
653 cpassert(.NOT. ASSOCIATED(section))
654 CALL section_create(section, __location__, name="DIELECTRIC", &
655 description="Parameters for the dielectric constant function.", &
656 n_keywords=6, n_subsections=2, repeats=.false.)
657
658 NULLIFY (keyword, subsection)
659
660 CALL keyword_create(keyword, __location__, name="DIELECTRIC_CORE_CORRECTION", &
661 description="Avoid spurious values of the dielectric constant at the ionic core for pseudopotentials "// &
662 "where the electron density goes to zero at the core (e.g. GTH). "// &
663 "The correction is based on rho_core.", &
664 usage="DIELECTRIC_CORE_CORRECTION <logical>", default_l_val=.true., lone_keyword_l_val=.true.)
665 CALL section_add_keyword(section, keyword)
666 CALL keyword_release(keyword)
667
668 CALL keyword_create( &
669 keyword, __location__, name="DIELECTRIC_FUNCTION_TYPE", &
670 enum_c_vals=s2a('density_dependent', 'spatially_dependent', 'spatially_rho_dependent'), &
671 enum_i_vals=(/rho_dependent, spatially_dependent, spatially_rho_dependent/), &
672 enum_desc=s2a("Dielectric constant as a function of the electron density "// &
673 "as e.g. proposed within the SCCS model.", &
674 "Various regions with different dielectric constants.", &
675 "Various regions with different dielectric constants. The dielectric constant decays to 1.0, "// &
676 "wherever the electron density is present."), &
677 description="Preferred type for the dielectric constant function.", &
678 usage="DIELECTRIC_FUNCTION_TYPE <method>", default_i_val=rho_dependent)
679 CALL section_add_keyword(section, keyword)
680 CALL keyword_release(keyword)
681
682 CALL keyword_create(keyword, __location__, name="dielectric_constant", variants=s2a('epsilon'), &
683 description="Dielectric constant in the bulk of the solvent.", &
684 usage="dielectric_constant <real>", default_r_val=80.0_dp)
685 CALL section_add_keyword(section, keyword)
686 CALL keyword_release(keyword)
687
688 CALL keyword_create(keyword, __location__, name="rho_min", &
689 description="Lower density threshold.", &
690 usage="rho_min <real>", default_r_val=1.0e-4_dp)
691 CALL section_add_keyword(section, keyword)
692 CALL keyword_release(keyword)
693
694 CALL keyword_create(keyword, __location__, name="rho_max", &
695 description="Upper density threshold.", &
696 usage="rho_max <real>", default_r_val=1.0e-3_dp)
697 CALL section_add_keyword(section, keyword)
698 CALL keyword_release(keyword)
699
700 CALL keyword_create( &
701 keyword, __location__, name="DERIVATIVE_METHOD", &
702 enum_c_vals=s2a('fft', 'fft_use_deps', 'fft_use_drho', 'cd3', 'cd5', 'cd7'), &
703 enum_i_vals=(/derivative_fft, derivative_fft_use_deps, derivative_fft_use_drho, &
704 derivative_cd3, derivative_cd5, derivative_cd7/), &
705 enum_desc=s2a("FFT based deriv of epsilon, without correction (high cutoff needed).", &
706 "FFT based deriv of epsilon, with correction using gradient of epsilon (high cutoff needed).", &
707 "FFT based deriv of epsilon, with correction using gradient of rho (high cutoff needed).", &
708 "3-point central difference derivative.", &
709 "5-point central difference derivative.", &
710 "7-point central difference derivative (recommended)."), &
711 description="Preferred method for evaluating the gradient of ln(eps).", &
712 usage="DERIVATIVE_METHOD <method>", default_i_val=derivative_cd7)
713 CALL section_add_keyword(section, keyword)
714 CALL keyword_release(keyword)
715
716 CALL create_dielec_aa_cuboidal_section(subsection)
717 CALL section_add_subsection(section, subsection)
718 CALL section_release(subsection)
719
720 CALL create_dielec_xaa_annular_section(subsection)
721 CALL section_add_subsection(section, subsection)
722 CALL section_release(subsection)
723
724 END SUBROUTINE create_dielectric_section
725
726! **************************************************************************************************
727!> \brief Creates the section for creating axis-aligned cuboidal dielectric region.
728!> \param section the section to be created
729!> \author Mohammad Hossein Bani-Hashemian
730! **************************************************************************************************
731 SUBROUTINE create_dielec_aa_cuboidal_section(section)
732 TYPE(section_type), POINTER :: section
733
734 TYPE(keyword_type), POINTER :: keyword
735
736 cpassert(.NOT. ASSOCIATED(section))
737 CALL section_create(section, __location__, name="DIELEC_AA_CUBOIDAL", &
738 description="Parameters for creating axis-aligned cuboidal dielectric region. "// &
739 "Note that once such a region is defined, the 'background' dielectric constant "// &
740 "would be the default (80.0), unless a different value is specified using the "// &
741 "keyword IMPLICIT%DIELECTRIC%DIELECTRIC_CONSTANT.", &
742 n_keywords=5, n_subsections=0, repeats=.true.)
743
744 NULLIFY (keyword)
745
746 CALL keyword_create(keyword, __location__, name="dielectric_constant", variants=s2a('epsilon'), &
747 description="value of the dielectric constant inside the region.", &
748 usage="dielectric_constant <real>", default_r_val=80.0_dp)
749 CALL section_add_keyword(section, keyword)
750 CALL keyword_release(keyword)
751
752 CALL keyword_create(keyword, __location__, name="X_xtnt", &
753 description="The X extents of the cuboid.", &
754 usage="X_xtnt <xmin(real)> <xmax(real)>", unit_str="angstrom", &
755 n_var=2, type_of_var=real_t)
756 CALL section_add_keyword(section, keyword)
757 CALL keyword_release(keyword)
758
759 CALL keyword_create(keyword, __location__, name="Y_xtnt", &
760 description="The Y extents of the cuboid.", &
761 usage="Y_xtnt <ymin(real)> <ymax(real)>", unit_str="angstrom", &
762 n_var=2, type_of_var=real_t)
763 CALL section_add_keyword(section, keyword)
764 CALL keyword_release(keyword)
765
766 CALL keyword_create(keyword, __location__, name="Z_xtnt", &
767 description="The Z extents of the cuboid.", &
768 usage="Z_xtnt <zmin(real)> <zmax(real)>", unit_str="angstrom", &
769 n_var=2, type_of_var=real_t)
770 CALL section_add_keyword(section, keyword)
771 CALL keyword_release(keyword)
772
773 CALL keyword_create(keyword, __location__, name="SMOOTHING_WIDTH", variants=s2a('zeta'), &
774 description="The width of the standard mollifier.", &
775 usage="SMOOTHING_WIDTH <real>", unit_str="angstrom", &
776 default_r_val=cp_unit_to_cp2k(value=0.2_dp, unit_str="angstrom"))
777 CALL section_add_keyword(section, keyword)
778 CALL keyword_release(keyword)
779
780 END SUBROUTINE create_dielec_aa_cuboidal_section
781
782! **************************************************************************************************
783!> \brief Creates the section for creating x-axis-aligned annular dielectric region.
784!> \param section the section to be created
785!> \author Mohammad Hossein Bani-Hashemian
786! **************************************************************************************************
787 SUBROUTINE create_dielec_xaa_annular_section(section)
788 TYPE(section_type), POINTER :: section
789
790 TYPE(keyword_type), POINTER :: keyword
791
792 cpassert(.NOT. ASSOCIATED(section))
793 CALL section_create(section, __location__, name="DIELEC_XAA_ANNULAR", &
794 description="Parameters for creating x-axis-aligned annular dielectric region. "// &
795 "Note that once such a region is defined, the 'background' dielectric constant "// &
796 "would be the default (80.0), unless a different value is specified using the "// &
797 "keyword IMPLICIT%DIELECTRIC%DIELECTRIC_CONSTANT.", &
798 n_keywords=5, n_subsections=0, repeats=.true.)
799
800 NULLIFY (keyword)
801
802 CALL keyword_create(keyword, __location__, name="dielectric_constant", variants=s2a('epsilon'), &
803 description="value of the dielectric constant inside the region.", &
804 usage="dielectric_constant <real>", default_r_val=80.0_dp)
805 CALL section_add_keyword(section, keyword)
806 CALL keyword_release(keyword)
807
808 CALL keyword_create(keyword, __location__, name="X_xtnt", &
809 description="The X extents of the annulus.", &
810 usage="X_xtnt <xmin(real)> <xmax(real)>", unit_str="angstrom", &
811 n_var=2, type_of_var=real_t)
812 CALL section_add_keyword(section, keyword)
813 CALL keyword_release(keyword)
814
815 CALL keyword_create(keyword, __location__, name="base_center", &
816 description="The y and z coordinates of the annulus' base center.", &
817 usage="base_center <y(real)> <z(real)>", unit_str="angstrom", &
818 n_var=2, type_of_var=real_t)
819 CALL section_add_keyword(section, keyword)
820 CALL keyword_release(keyword)
821
822 CALL keyword_create(keyword, __location__, name="base_radii", &
823 description="The base radius of the annulus.", &
824 usage="base_radius <r1(real)> <r2(real)>", unit_str="angstrom", &
825 n_var=2, type_of_var=real_t)
826 CALL section_add_keyword(section, keyword)
827 CALL keyword_release(keyword)
828
829 CALL keyword_create(keyword, __location__, name="smoothing_width", variants=s2a('zeta'), &
830 description="The width of the standard mollifier.", &
831 usage="smoothing_width <real>", unit_str="angstrom", &
832 default_r_val=cp_unit_to_cp2k(value=0.2_dp, unit_str="angstrom"))
833 CALL section_add_keyword(section, keyword)
834 CALL keyword_release(keyword)
835
836 END SUBROUTINE create_dielec_xaa_annular_section
837
838! **************************************************************************************************
839!> \brief Creates the section for Dirichlet boundary conditions
840!> \param section the section to be created
841!> \author Mohammad Hossein Bani-Hashemian
842! **************************************************************************************************
843 SUBROUTINE create_dbc_section(section)
844 TYPE(section_type), POINTER :: section
845
846 TYPE(keyword_type), POINTER :: keyword
847 TYPE(section_type), POINTER :: subsection
848
849 cpassert(.NOT. ASSOCIATED(section))
850 CALL section_create(section, __location__, name="DIRICHLET_BC", &
851 description="Parameters for creating Dirichlet type boundary conditions.", &
852 n_keywords=1, n_subsections=4, repeats=.false.)
853
854 NULLIFY (keyword)
855
856 CALL keyword_create(keyword, __location__, name="VERBOSE_OUTPUT", &
857 description="Print out the coordinates of the vertices defining Dirichlet regions and their "// &
858 "tessellations (in Angstrom), the values of the electrostatic potential at the regions (in a.u.), "// &
859 "and their corresponding evaluated Lagrange multipliers.", &
860 usage="VERBOSE_OUTPUT <logical>", default_l_val=.false., lone_keyword_l_val=.true.)
861 CALL section_add_keyword(section, keyword)
862 CALL keyword_release(keyword)
863
864 NULLIFY (subsection)
865
866 CALL create_aa_planar_section(subsection)
867 CALL section_add_subsection(section, subsection)
868 CALL section_release(subsection)
869
870 CALL create_planar_section(subsection)
871 CALL section_add_subsection(section, subsection)
872 CALL section_release(subsection)
873
874 CALL create_aa_cylindrical_section(subsection)
875 CALL section_add_subsection(section, subsection)
876 CALL section_release(subsection)
877
878 CALL create_aa_cuboidal_section(subsection)
879 CALL section_add_subsection(section, subsection)
880 CALL section_release(subsection)
881
882 END SUBROUTINE create_dbc_section
883
884! **************************************************************************************************
885!> \brief Creates the section for creating axis-aligned planar Dirichlet BC.
886!> \param section the section to be created
887!> \author Mohammad Hossein Bani-Hashemian
888! **************************************************************************************************
889 SUBROUTINE create_aa_planar_section(section)
890 TYPE(section_type), POINTER :: section
891
892 TYPE(keyword_type), POINTER :: keyword
893
894 cpassert(.NOT. ASSOCIATED(section))
895 CALL section_create(section, __location__, name="AA_PLANAR", &
896 description="Parameters for creating axis-aligned planar (rectangular) Dirichlet boundary regions.", &
897 n_keywords=10, n_subsections=0, repeats=.true.)
898
899 NULLIFY (keyword)
900
901 CALL keyword_create(keyword, __location__, name="v_D", &
902 description="The value of the fixed potential to be imposed at the axis-aligned Dirichlet boundary.", &
903 usage="v_D <real>", unit_str="volt", type_of_var=real_t)
904 CALL section_add_keyword(section, keyword)
905 CALL keyword_release(keyword)
906
907 CALL keyword_create(keyword, __location__, name="OSCILLATING_FRACTION", &
908 description="A fraction of the field can be set to oscilate over time.", &
909 usage="OSCILLATING_FRACTION <real>", default_r_val=0.0_dp, type_of_var=real_t)
910 CALL section_add_keyword(section, keyword)
911 CALL keyword_release(keyword)
912
913 CALL keyword_create(keyword, __location__, name="FREQUENCY", &
914 description="The frequency with which the oscillating fraction oscillates.", &
915 usage="FREQUENCY <real>", default_r_val=0.0_dp, unit_str="s^-1", type_of_var=real_t)
916 CALL section_add_keyword(section, keyword)
917 CALL keyword_release(keyword)
918
919 CALL keyword_create(keyword, __location__, name="PHASE", &
920 description="The phase of the oscillattion. A phase of zero corresponds to a cosine function. ", &
921 usage="PHASE <real>", default_r_val=0.0_dp, type_of_var=real_t)
922 CALL section_add_keyword(section, keyword)
923 CALL keyword_release(keyword)
924
925 CALL keyword_create(keyword, __location__, name="PARALLEL_PLANE", &
926 enum_c_vals=s2a('XY', 'YZ', 'XZ'), &
927 enum_i_vals=(/xy_plane, yz_plane, xz_plane/), &
928 description="The coordinate plane that the region is parallel to.", &
929 usage="PARALLEL_PLANE <plane>", &
930 type_of_var=enum_t)
931 CALL section_add_keyword(section, keyword)
932 CALL keyword_release(keyword)
933
934 CALL keyword_create(keyword, __location__, name="INTERCEPT", &
935 description="The intercept of the rectangle's plane.", &
936 usage="INTERCEPT <real>", unit_str="angstrom", &
937 type_of_var=real_t)
938 CALL section_add_keyword(section, keyword)
939 CALL keyword_release(keyword)
940
941 CALL keyword_create(keyword, __location__, name="X_xtnt", &
942 description="The X extents of the rectangle.", &
943 usage="X_xtnt <xmin(real)> <xmax(real)>", unit_str="angstrom", &
944 n_var=2, type_of_var=real_t)
945 CALL section_add_keyword(section, keyword)
946 CALL keyword_release(keyword)
947
948 CALL keyword_create(keyword, __location__, name="Y_xtnt", &
949 description="The Y extents of the rectangle.", &
950 usage="Y_xtnt <ymin(real)> <ymax(real)>", unit_str="angstrom", &
951 n_var=2, type_of_var=real_t)
952 CALL section_add_keyword(section, keyword)
953 CALL keyword_release(keyword)
954
955 CALL keyword_create(keyword, __location__, name="Z_xtnt", &
956 description="The Z extents of the rectangle.", &
957 usage="Z_xtnt <zmin(real)> <zmax(real)>", unit_str="angstrom", &
958 n_var=2, type_of_var=real_t)
959 CALL section_add_keyword(section, keyword)
960 CALL keyword_release(keyword)
961
962 CALL keyword_create(keyword, __location__, name="N_PRTN", &
963 description="The number of partitions in the directions of the unit vectors generating the "// &
964 "corresponding PARALLEL_PLANE (e1, e2 or e3) for tiling the rectangluar region.", &
965 usage="N_PRTN <integer> <integer>", &
966 n_var=2, default_i_vals=(/1, 1/))
967 CALL section_add_keyword(section, keyword)
968 CALL keyword_release(keyword)
969
970 CALL keyword_create(keyword, __location__, name="THICKNESS", &
971 description="The thickness of the planar Dirichlet region.", &
972 usage="THICKNESS <real>", unit_str="angstrom", &
973 default_r_val=cp_unit_to_cp2k(value=0.75_dp, unit_str="angstrom"))
974 CALL section_add_keyword(section, keyword)
975 CALL keyword_release(keyword)
976
977 CALL keyword_create(keyword, __location__, name="SMOOTHING_WIDTH", variants=s2a('SIGMA'), &
978 description="The width of the transition region between the Dirichlet subdomain and its surrounding.", &
979 usage="SMOOTHING_WIDTH <real>", unit_str="angstrom", &
980 default_r_val=cp_unit_to_cp2k(value=0.2_dp, unit_str="angstrom"))
981 CALL section_add_keyword(section, keyword)
982 CALL keyword_release(keyword)
983
984 CALL keyword_create(keyword, __location__, name="PERIODIC_REGION", &
985 description="Whether or not to take into consideration the effects of the periodicity of the "// &
986 "simulation cell (MIXED_PERIODIC bc) for regions defined sufficiently close to the boundaries.", &
987 usage="PERIODIC_REGION <logical>", default_l_val=.false., lone_keyword_l_val=.true.)
988 CALL section_add_keyword(section, keyword)
989 CALL keyword_release(keyword)
990
991 END SUBROUTINE create_aa_planar_section
992
993! **************************************************************************************************
994!> \brief Creates the section for creating axis-aligned planar Dirichlet BC.
995!> \param section the section to be created
996!> \author Mohammad Hossein Bani-Hashemian
997! **************************************************************************************************
998 SUBROUTINE create_planar_section(section)
999 TYPE(section_type), POINTER :: section
1000
1001 TYPE(keyword_type), POINTER :: keyword
1002
1003 cpassert(.NOT. ASSOCIATED(section))
1004 CALL section_create( &
1005 section, __location__, name="PLANAR", &
1006 description="Parameters for creating planar (rectangular) Dirichlet boundary regions with given vertices.", &
1007 n_keywords=7, n_subsections=0, repeats=.true.)
1008
1009 NULLIFY (keyword)
1010
1011 CALL keyword_create(keyword, __location__, name="v_D", &
1012 description="The value of the fixed potential to be imposed at the planar Dirichlet boundary.", &
1013 usage="v_D <real>", unit_str="volt", type_of_var=real_t)
1014 CALL section_add_keyword(section, keyword)
1015 CALL keyword_release(keyword)
1016
1017 CALL keyword_create(keyword, __location__, name="OSCILLATING_FRACTION", &
1018 description="A fraction of the field can be set to oscilate over time.", &
1019 usage="OSCILLATING_FRACTION <real>", default_r_val=0.0_dp, type_of_var=real_t)
1020 CALL section_add_keyword(section, keyword)
1021 CALL keyword_release(keyword)
1022
1023 CALL keyword_create(keyword, __location__, name="FREQUENCY", &
1024 description="The frequency with which the oscillating fraction oscillates.", &
1025 usage="FREQUENCY <real>", default_r_val=0.0_dp, unit_str="s^-1", type_of_var=real_t)
1026 CALL section_add_keyword(section, keyword)
1027 CALL keyword_release(keyword)
1028
1029 CALL keyword_create(keyword, __location__, name="PHASE", &
1030 description="The phase of the oscillattion. A phase of zero corresponds to a cosine function. ", &
1031 usage="PHASE <real>", default_r_val=0.0_dp, type_of_var=real_t)
1032 CALL section_add_keyword(section, keyword)
1033 CALL keyword_release(keyword)
1034
1035 CALL keyword_create(keyword, __location__, name="A", &
1036 description="Coordinates of the vertex A.", &
1037 usage="A <x(real)> <y(real)> <z(real)>", unit_str="angstrom", &
1038 n_var=3, type_of_var=real_t)
1039 CALL section_add_keyword(section, keyword)
1040 CALL keyword_release(keyword)
1041
1042 CALL keyword_create(keyword, __location__, name="B", &
1043 description="Coordinates of the vertex B.", &
1044 usage="B <x(real)> <y(real)> <z(real)>", unit_str="angstrom", &
1045 n_var=3, type_of_var=real_t)
1046 CALL section_add_keyword(section, keyword)
1047 CALL keyword_release(keyword)
1048
1049 CALL keyword_create(keyword, __location__, name="C", &
1050 description="Coordinates of the vertex C.", &
1051 usage="C <x(real)> <y(real)> <z(real)>", unit_str="angstrom", &
1052 n_var=3, type_of_var=real_t)
1053 CALL section_add_keyword(section, keyword)
1054 CALL keyword_release(keyword)
1055
1056 CALL keyword_create( &
1057 keyword, __location__, name="N_PRTN", &
1058 description="The number of partitions along the edges for tiling the rectangular region. If the edges "// &
1059 "have different lengths, from the two given values, the larger one will be assigned to the longer edge.", &
1060 usage="N_PRTN <integer> <integer>", &
1061 n_var=2, default_i_vals=(/1, 1/))
1062 CALL section_add_keyword(section, keyword)
1063 CALL keyword_release(keyword)
1064
1065 CALL keyword_create(keyword, __location__, name="THICKNESS", &
1066 description="The thickness of the planar Dirichlet region.", &
1067 usage="THICKNESS <real>", unit_str="angstrom", &
1068 default_r_val=cp_unit_to_cp2k(value=0.75_dp, unit_str="angstrom"))
1069 CALL section_add_keyword(section, keyword)
1070 CALL keyword_release(keyword)
1071
1072 CALL keyword_create(keyword, __location__, name="SMOOTHING_WIDTH", variants=s2a('SIGMA'), &
1073 description="The width of the transition region between the Dirichlet subdomain and its surrounding.", &
1074 usage="SMOOTHING_WIDTH <real>", unit_str="angstrom", &
1075 default_r_val=cp_unit_to_cp2k(value=0.2_dp, unit_str="angstrom"))
1076 CALL section_add_keyword(section, keyword)
1077 CALL keyword_release(keyword)
1078
1079 END SUBROUTINE create_planar_section
1080
1081! **************************************************************************************************
1082!> \brief Creates the section for creating x-axis-aligned cylindrical Dirichlet BC.
1083!> \param section the section to be created
1084!> \author Mohammad Hossein Bani-Hashemian
1085! **************************************************************************************************
1086 SUBROUTINE create_aa_cylindrical_section(section)
1087 TYPE(section_type), POINTER :: section
1088
1089 TYPE(keyword_type), POINTER :: keyword
1090
1091 cpassert(.NOT. ASSOCIATED(section))
1092 CALL section_create(section, __location__, name="AA_CYLINDRICAL", &
1093 description="Parameters for creating axis-aligned cylindrical Dirichlet boundary regions.", &
1094 n_keywords=11, n_subsections=0, repeats=.true.)
1095
1096 NULLIFY (keyword)
1097
1098 CALL keyword_create(keyword, __location__, name="v_D", &
1099 description="The value of the fixed potential to be imposed at the cylindrical Dirichlet boundary.", &
1100 usage="v_D <real>", unit_str="volt", type_of_var=real_t)
1101 CALL section_add_keyword(section, keyword)
1102 CALL keyword_release(keyword)
1103
1104 CALL keyword_create(keyword, __location__, name="OSCILLATING_FRACTION", &
1105 description="A fraction of the field can be set to oscilate over time.", &
1106 usage="OSCILLATING_FRACTION <real>", default_r_val=0.0_dp, type_of_var=real_t)
1107 CALL section_add_keyword(section, keyword)
1108 CALL keyword_release(keyword)
1109
1110 CALL keyword_create(keyword, __location__, name="FREQUENCY", &
1111 description="The frequency with which the oscillating fraction oscillates.", &
1112 usage="FREQUENCY <real>", default_r_val=0.0_dp, unit_str="s^-1", type_of_var=real_t)
1113 CALL section_add_keyword(section, keyword)
1114 CALL keyword_release(keyword)
1115
1116 CALL keyword_create(keyword, __location__, name="PHASE", &
1117 description="The phase of the oscillattion. A phase of zero corresponds to a cosine function. ", &
1118 usage="PHASE <real>", default_r_val=0.0_dp, type_of_var=real_t)
1119 CALL section_add_keyword(section, keyword)
1120 CALL keyword_release(keyword)
1121
1122 CALL keyword_create(keyword, __location__, name="PARALLEL_AXIS", &
1123 enum_c_vals=s2a('X', 'Y', 'Z'), &
1124 enum_i_vals=(/x_axis, y_axis, z_axis/), &
1125 description="The coordinate axis that the cylindrical region extends along.", &
1126 usage="PARALLEL_AXIS <axis>", &
1127 type_of_var=enum_t)
1128 CALL section_add_keyword(section, keyword)
1129 CALL keyword_release(keyword)
1130
1131 CALL keyword_create(keyword, __location__, name="xtnt", &
1132 description="The extents of the cylinder along its central axis.", &
1133 usage="xtnt <xmin(real)> <xmax(real)>", unit_str="angstrom", &
1134 n_var=2, type_of_var=real_t)
1135 CALL section_add_keyword(section, keyword)
1136 CALL keyword_release(keyword)
1137
1138 CALL keyword_create(keyword, __location__, name="BASE_CENTER", &
1139 description="The y and z coordinates (x and z or x and y coordinates, "// &
1140 "depending on the choice of the parallel axis) of the cylinder's base center.", &
1141 usage="BASE_CENTER <y(real)> <z(real)>", unit_str="angstrom", &
1142 n_var=2, type_of_var=real_t)
1143 CALL section_add_keyword(section, keyword)
1144 CALL keyword_release(keyword)
1145
1146 CALL keyword_create(keyword, __location__, name="BASE_RADIUS", &
1147 description="The base radius of the cylinder.", &
1148 usage="BASE_RADIUS <real>", unit_str="angstrom", &
1149 default_r_val=cp_unit_to_cp2k(value=1.0_dp, unit_str="angstrom"))
1150 CALL section_add_keyword(section, keyword)
1151 CALL keyword_release(keyword)
1152
1153 CALL keyword_create(keyword, __location__, name="N_SIDES", &
1154 description="The number of sides (faces) of the n-gonal prism approximating the cylinder.", &
1155 usage="N_SIDES <integer>", default_i_val=5)
1156 CALL section_add_keyword(section, keyword)
1157 CALL keyword_release(keyword)
1158
1159 CALL keyword_create(keyword, __location__, name="APX_TYPE", &
1160 enum_c_vals=s2a('CIRCUMSCRIBED', 'INSCRIBED'), &
1161 enum_i_vals=(/circumscribed, inscribed/), &
1162 description="Specifies the type of the n-gonal prism approximating the cylinder.", &
1163 usage="APX_TYPE <apx_type>", default_i_val=circumscribed)
1164 CALL section_add_keyword(section, keyword)
1165 CALL keyword_release(keyword)
1166
1167 CALL keyword_create( &
1168 keyword, __location__, name="N_PRTN", &
1169 description="The number of partitions along the face edges of the prism for tiling. If the edges "// &
1170 "have different lengths, from the two given values, the larger one will be assigned to the longer edge.", &
1171 usage="N_PRTN <integer> <integer>", &
1172 n_var=2, default_i_vals=(/1, 1/))
1173 CALL section_add_keyword(section, keyword)
1174 CALL keyword_release(keyword)
1175
1176 CALL keyword_create(keyword, __location__, name="THICKNESS", &
1177 description="The thickness of the cylinder.", &
1178 usage="THICKNESS <real>", unit_str="angstrom", &
1179 default_r_val=cp_unit_to_cp2k(value=0.75_dp, unit_str="angstrom"))
1180 CALL section_add_keyword(section, keyword)
1181 CALL keyword_release(keyword)
1182
1183 CALL keyword_create(keyword, __location__, name="SMOOTHING_WIDTH", variants=s2a('SIGMA'), &
1184 description="The width of the transition region between the Dirichlet subdomain and its surrounding.", &
1185 usage="SMOOTHING_WIDTH <real>", unit_str="angstrom", &
1186 default_r_val=cp_unit_to_cp2k(value=0.2_dp, unit_str="angstrom"))
1187 CALL section_add_keyword(section, keyword)
1188 CALL keyword_release(keyword)
1189
1190 CALL keyword_create( &
1191 keyword, __location__, name="delta_alpha", &
1192 description="A central angle specifying the gap between the faces of the n-gonal prism. To avoide overlap "// &
1193 "between the cuboids (of the given thickness) built on top of the faces, a larger value is required if the"// &
1194 " number of faces (N_SIDES) is quite few and/or the base radius is fairly small.", &
1195 usage="delta_alpha <real>", default_r_val=0.05_dp, unit_str="rad")
1196 CALL section_add_keyword(section, keyword)
1197 CALL keyword_release(keyword)
1198
1199 END SUBROUTINE create_aa_cylindrical_section
1200
1201! **************************************************************************************************
1202!> \brief Creates the section for creating axis-aligned cuboidal Dirichlet region.
1203!> \param section the section to be created
1204!> \author Mohammad Hossein Bani-Hashemian
1205! **************************************************************************************************
1206 SUBROUTINE create_aa_cuboidal_section(section)
1207 TYPE(section_type), POINTER :: section
1208
1209 TYPE(keyword_type), POINTER :: keyword
1210
1211 cpassert(.NOT. ASSOCIATED(section))
1212 CALL section_create(section, __location__, name="AA_CUBOIDAL", &
1213 description="Parameters for creating axis-aligned cuboidal Dirichlet regions.", &
1214 n_keywords=7, n_subsections=0, repeats=.true.)
1215
1216 NULLIFY (keyword)
1217
1218 CALL keyword_create(keyword, __location__, name="v_D", &
1219 description="The value of the fixed potential to be imposed at the region.", &
1220 usage="v_D <real>", unit_str="volt", type_of_var=real_t)
1221 CALL section_add_keyword(section, keyword)
1222 CALL keyword_release(keyword)
1223
1224 CALL keyword_create(keyword, __location__, name="OSCILLATING_FRACTION", &
1225 description="A fraction of the field can be set to oscilate over time.", &
1226 usage="OSCILLATING_FRACTION <real>", default_r_val=0.0_dp, type_of_var=real_t)
1227 CALL section_add_keyword(section, keyword)
1228 CALL keyword_release(keyword)
1229
1230 CALL keyword_create(keyword, __location__, name="FREQUENCY", &
1231 description="The frequency with which the oscillating fraction oscillates.", &
1232 usage="FREQUENCY <real>", default_r_val=0.0_dp, unit_str="s^-1", type_of_var=real_t)
1233 CALL section_add_keyword(section, keyword)
1234 CALL keyword_release(keyword)
1235
1236 CALL keyword_create(keyword, __location__, name="PHASE", &
1237 description="The phase of the oscillattion. A phase of zero corresponds to a cosine function. ", &
1238 usage="PHASE <real>", default_r_val=0.0_dp, type_of_var=real_t)
1239 CALL section_add_keyword(section, keyword)
1240 CALL keyword_release(keyword)
1241
1242 CALL keyword_create(keyword, __location__, name="X_xtnt", &
1243 description="The X extents of the cuboid.", &
1244 usage="X_xtnt <xmin(real)> <xmax(real)>", unit_str="angstrom", &
1245 n_var=2, type_of_var=real_t)
1246 CALL section_add_keyword(section, keyword)
1247 CALL keyword_release(keyword)
1248
1249 CALL keyword_create(keyword, __location__, name="Y_xtnt", &
1250 description="The Y extents of the cuboid.", &
1251 usage="Y_xtnt <ymin(real)> <ymax(real)>", unit_str="angstrom", &
1252 n_var=2, type_of_var=real_t)
1253 CALL section_add_keyword(section, keyword)
1254 CALL keyword_release(keyword)
1255
1256 CALL keyword_create(keyword, __location__, name="Z_xtnt", &
1257 description="The Z extents of the cuboid.", &
1258 usage="Z_xtnt <zmin(real)> <zmax(real)>", unit_str="angstrom", &
1259 n_var=2, type_of_var=real_t)
1260 CALL section_add_keyword(section, keyword)
1261 CALL keyword_release(keyword)
1262
1263 CALL keyword_create(keyword, __location__, name="N_PRTN", &
1264 description="The number of partitions in the x, y and z directions for partitioning the cuboid.", &
1265 usage="N_PRTN <integer> <integer> <integer>", &
1266 n_var=3, default_i_vals=(/1, 1, 1/))
1267 CALL section_add_keyword(section, keyword)
1268 CALL keyword_release(keyword)
1269
1270 CALL keyword_create(keyword, __location__, name="SMOOTHING_WIDTH", variants=s2a('SIGMA'), &
1271 description="The width of the transition region between the Dirichlet subdomain and its surrounding.", &
1272 usage="SMOOTHING_WIDTH <real>", unit_str="angstrom", &
1273 default_r_val=cp_unit_to_cp2k(value=0.2_dp, unit_str="angstrom"))
1274 CALL section_add_keyword(section, keyword)
1275 CALL keyword_release(keyword)
1276
1277 CALL keyword_create(keyword, __location__, name="PERIODIC_REGION", &
1278 description="Whether or not to take into consideration the effects of the periodicity of the "// &
1279 "simulation cell (MIXED_PERIODIC bc) for regions defined sufficiently close to the boundaries.", &
1280 usage="PERIODIC_REGION <logical>", default_l_val=.false., lone_keyword_l_val=.true.)
1281 CALL section_add_keyword(section, keyword)
1282 CALL keyword_release(keyword)
1283
1284 END SUBROUTINE create_aa_cuboidal_section
1285
1286END MODULE input_cp2k_poisson
string_utilities::s2a
Definition string_utilities.F:48
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:28
bibliography::blochl1995
integer, save, public blochl1995
Definition bibliography.F:43
bibliography::toukmaji1996
integer, save, public toukmaji1996
Definition bibliography.F:43
bibliography::aguado2003
integer, save, public aguado2003
Definition bibliography.F:43
bibliography::genovese2006
integer, save, public genovese2006
Definition bibliography.F:43
bibliography::laino2008
integer, save, public laino2008
Definition bibliography.F:43
bibliography::genovese2007
integer, save, public genovese2007
Definition bibliography.F:43
bibliography::essmann1995
integer, save, public essmann1995
Definition bibliography.F:43
bibliography::darden1993
integer, save, public darden1993
Definition bibliography.F:43
bibliography::ewald1921
integer, save, public ewald1921
Definition bibliography.F:43
bibliography::martyna1999
integer, save, public martyna1999
Definition bibliography.F:43
bibliography::banihashemian2016
integer, save, public banihashemian2016
Definition bibliography.F:43
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cell_types::use_perd_xyz
integer, parameter, public use_perd_xyz
Definition cell_types.F:42
cell_types::use_perd_y
integer, parameter, public use_perd_y
Definition cell_types.F:42
cell_types::use_perd_xz
integer, parameter, public use_perd_xz
Definition cell_types.F:42
cell_types::use_perd_x
integer, parameter, public use_perd_x
Definition cell_types.F:42
cell_types::use_perd_z
integer, parameter, public use_perd_z
Definition cell_types.F:42
cell_types::use_perd_yz
integer, parameter, public use_perd_yz
Definition cell_types.F:42
cell_types::use_perd_none
integer, parameter, public use_perd_none
Definition cell_types.F:42
cell_types::use_perd_xy
integer, parameter, public use_perd_xy
Definition cell_types.F:42
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::low_print_level
integer, parameter, public low_print_level
Definition cp_output_handling.F:73
cp_output_handling::medium_print_level
integer, parameter, public medium_print_level
Definition cp_output_handling.F:73
cp_output_handling::add_last_numeric
integer, parameter, public add_last_numeric
Definition cp_output_handling.F:70
cp_output_handling::cp_print_key_section_create
subroutine, public cp_print_key_section_create(print_key_section, location, name, description, print_level, each_iter_names, each_iter_values, add_last, filename, common_iter_levels, citations, unit_str)
creates a print_key section
Definition cp_output_handling.F:174
cp_units
unit conversion facility
Definition cp_units.F:30
cp_units::cp_unit_to_cp2k
real(kind=dp) function, public cp_unit_to_cp2k(value, unit_str, defaults, power)
converts to the internal cp2k units to the given unit
Definition cp_units.F:1150
dct
the type I Discrete Cosine Transform (DCT-I)
Definition dct.F:16
dct::neumannx
integer, parameter, public neumannx
Definition dct.F:64
dct::neumannxy
integer, parameter, public neumannxy
Definition dct.F:64
dct::neumannxz
integer, parameter, public neumannxz
Definition dct.F:64
dct::neumannxyz
integer, parameter, public neumannxyz
Definition dct.F:64
dct::neumannz
integer, parameter, public neumannz
Definition dct.F:64
dct::neumannyz
integer, parameter, public neumannyz
Definition dct.F:64
dct::neumanny
integer, parameter, public neumanny
Definition dct.F:64
dielectric_types
dielectric constant data type
Definition dielectric_types.F:14
dielectric_types::derivative_fft_use_drho
integer, parameter, public derivative_fft_use_drho
Definition dielectric_types.F:27
dielectric_types::derivative_fft_use_deps
integer, parameter, public derivative_fft_use_deps
Definition dielectric_types.F:27
dielectric_types::derivative_fft
integer, parameter, public derivative_fft
Definition dielectric_types.F:27
dielectric_types::derivative_cd5
integer, parameter, public derivative_cd5
Definition dielectric_types.F:27
dielectric_types::spatially_rho_dependent
integer, parameter, public spatially_rho_dependent
Definition dielectric_types.F:34
dielectric_types::derivative_cd3
integer, parameter, public derivative_cd3
Definition dielectric_types.F:27
dielectric_types::spatially_dependent
integer, parameter, public spatially_dependent
Definition dielectric_types.F:34
dielectric_types::rho_dependent
integer, parameter, public rho_dependent
Definition dielectric_types.F:34
dielectric_types::derivative_cd7
integer, parameter, public derivative_cd7
Definition dielectric_types.F:27
dirichlet_bc_types
Dirichlet boundary condition data types.
Definition dirichlet_bc_types.F:15
dirichlet_bc_types::z_axis
integer, parameter, public z_axis
Definition dirichlet_bc_types.F:140
dirichlet_bc_types::inscribed
integer, parameter, public inscribed
Definition dirichlet_bc_types.F:133
dirichlet_bc_types::y_axis
integer, parameter, public y_axis
Definition dirichlet_bc_types.F:140
dirichlet_bc_types::circumscribed
integer, parameter, public circumscribed
Definition dirichlet_bc_types.F:133
dirichlet_bc_types::x_axis
integer, parameter, public x_axis
Definition dirichlet_bc_types.F:140
dirichlet_bc_types::xz_plane
integer, parameter, public xz_plane
Definition dirichlet_bc_types.F:136
dirichlet_bc_types::yz_plane
integer, parameter, public yz_plane
Definition dirichlet_bc_types.F:136
dirichlet_bc_types::xy_plane
integer, parameter, public xy_plane
Definition dirichlet_bc_types.F:136
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::do_fist_pol_cg
integer, parameter, public do_fist_pol_cg
Definition input_constants.F:941
input_constants::do_fist_pol_none
integer, parameter, public do_fist_pol_none
Definition input_constants.F:941
input_constants::do_fist_pol_sc
integer, parameter, public do_fist_pol_sc
Definition input_constants.F:941
input_cp2k_poisson
function that build the poisson section of the input
Definition input_cp2k_poisson.F:14
input_cp2k_poisson::create_poisson_section
subroutine, public create_poisson_section(section)
Creates the Poisson section.
Definition input_cp2k_poisson.F:104
input_cp2k_poisson::create_gspace_interp_section
subroutine, public create_gspace_interp_section(section)
creates the interpolation section for the periodic QM/MM
Definition input_cp2k_poisson.F:463
input_cp2k_poisson::create_ewald_section
subroutine, public create_ewald_section(section)
...
Definition input_cp2k_poisson.F:283
input_cp2k_rsgrid
Definition input_cp2k_rsgrid.F:13
input_cp2k_rsgrid::create_rsgrid_section
subroutine, public create_rsgrid_section(section)
...
Definition input_cp2k_rsgrid.F:44
input_keyword_types
represents keywords in an input
Definition input_keyword_types.F:14
input_keyword_types::keyword_release
subroutine, public keyword_release(keyword)
releases the given keyword (see doc/ReferenceCounting.html)
Definition input_keyword_types.F:426
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition input_keyword_types.F:155
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations)
creates a list of keywords
Definition input_section_types.F:156
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition input_section_types.F:504
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition input_section_types.F:560
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:231
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::real_t
integer, parameter, public real_t
Definition input_val_types.F:41
input_val_types::integer_t
integer, parameter, public integer_t
Definition input_val_types.F:41
input_val_types::enum_t
integer, parameter, public enum_t
Definition input_val_types.F:41
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
multipole_types
Multipole structure: for multipole (fixed and induced) in FF based MD.
Definition multipole_types.F:12
multipole_types::do_multipole_quadrupole
integer, parameter, public do_multipole_quadrupole
Definition multipole_types.F:31
multipole_types::do_multipole_dipole
integer, parameter, public do_multipole_dipole
Definition multipole_types.F:31
multipole_types::do_multipole_charge
integer, parameter, public do_multipole_charge
Definition multipole_types.F:31
multipole_types::do_multipole_none
integer, parameter, public do_multipole_none
Definition multipole_types.F:31
ps_implicit_types
Types containing essential information for running implicit (iterative) Poisson solver.
Definition ps_implicit_types.F:15
ps_implicit_types::neumann_bc
integer, parameter, public neumann_bc
Definition ps_implicit_types.F:32
ps_implicit_types::mixed_bc
integer, parameter, public mixed_bc
Definition ps_implicit_types.F:32
ps_implicit_types::mixed_periodic_bc
integer, parameter, public mixed_periodic_bc
Definition ps_implicit_types.F:32
ps_implicit_types::periodic_bc
integer, parameter, public periodic_bc
Definition ps_implicit_types.F:32
pw_poisson_types
functions related to the poisson solver on regular grids
Definition pw_poisson_types.F:22
pw_poisson_types::pw_poisson_wavelet
integer, parameter, public pw_poisson_wavelet
Definition pw_poisson_types.F:66
pw_poisson_types::pw_poisson_periodic
integer, parameter, public pw_poisson_periodic
Definition pw_poisson_types.F:66
pw_poisson_types::pw_poisson_mt
integer, parameter, public pw_poisson_mt
Definition pw_poisson_types.F:66
pw_poisson_types::do_ewald_pme
integer, parameter, public do_ewald_pme
Definition pw_poisson_types.F:75
pw_poisson_types::do_ewald_ewald
integer, parameter, public do_ewald_ewald
Definition pw_poisson_types.F:75
pw_poisson_types::pw_poisson_implicit
integer, parameter, public pw_poisson_implicit
Definition pw_poisson_types.F:66
pw_poisson_types::do_ewald_none
integer, parameter, public do_ewald_none
Definition pw_poisson_types.F:75
pw_poisson_types::pw_poisson_analytic
integer, parameter, public pw_poisson_analytic
Definition pw_poisson_types.F:66
pw_poisson_types::do_ewald_spme
integer, parameter, public do_ewald_spme
Definition pw_poisson_types.F:75
pw_poisson_types::pw_poisson_multipole
integer, parameter, public pw_poisson_multipole
Definition pw_poisson_types.F:66
pw_spline_utils
different utils that are useful to manipulate splines on the regular grid of a pw
Definition pw_spline_utils.F:18
pw_spline_utils::precond_spl3_3
integer, parameter, public precond_spl3_3
Definition pw_spline_utils.F:44
pw_spline_utils::precond_spl3_aint
integer, parameter, public precond_spl3_aint
Definition pw_spline_utils.F:44
pw_spline_utils::no_precond
integer, parameter, public no_precond
Definition pw_spline_utils.F:44
pw_spline_utils::precond_spl3_2
integer, parameter, public precond_spl3_2
Definition pw_spline_utils.F:44
pw_spline_utils::precond_spl3_aint2
integer, parameter, public precond_spl3_aint2
Definition pw_spline_utils.F:44
pw_spline_utils::precond_spl3_1
integer, parameter, public precond_spl3_1
Definition pw_spline_utils.F:44
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:88
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102