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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 2000-2026 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! **************************************************************************************************
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="Controls the Poisson solver and electrostatic boundary conditions used by DFT.", &
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="Specifies the directions in which periodic boundary conditions apply to electrostatics. "// &
141 "See the CELL section for the periodicity used by geometry and pair lists; "// &
142 "the settings are usually the same.", &
143 usage="PERIODIC (x|y|z|xy|xz|yz|xyz|none)", &
144 enum_c_vals=s2a("x", "y", "z", "xy", "xz", "yz", "xyz", "none"), &
145 enum_i_vals=[use_perd_x, use_perd_y, use_perd_z, &
146 use_perd_xy, use_perd_xz, use_perd_yz, &
147 use_perd_xyz, use_perd_none], &
148 default_i_val=use_perd_xyz)
149 CALL section_add_keyword(section, keyword)
150 CALL keyword_release(keyword)
151
152 CALL create_mt_section(subsection)
153 CALL section_add_subsection(section, subsection)
154 CALL section_release(subsection)
155
156 CALL create_wavelet_section(subsection)
157 CALL section_add_subsection(section, subsection)
158 CALL section_release(subsection)
159
160 CALL create_multipole_section(subsection)
161 CALL section_add_subsection(section, subsection)
162 CALL section_release(subsection)
163
164 CALL create_ewald_section(subsection)
165 CALL section_add_subsection(section, subsection)
166 CALL section_release(subsection)
167
168 CALL create_implicit_ps_section(subsection)
169 CALL section_add_subsection(section, subsection)
170 CALL section_release(subsection)
171 END SUBROUTINE create_poisson_section
172
173! **************************************************************************************************
174!> \brief Section to set-up parameters for decoupling using the Bloechl scheme
175!> \param section the section to create
176!> \author teo
177! **************************************************************************************************
178 SUBROUTINE create_multipole_section(section)
179 TYPE(section_type), POINTER :: section
180
181 TYPE(keyword_type), POINTER :: keyword
182 TYPE(section_type), POINTER :: subsection
183
184 cpassert(.NOT. ASSOCIATED(section))
185
186 CALL section_create(section, __location__, name="MULTIPOLE", &
187 description="This section is used to set up the decoupling of QM periodic images with "// &
188 "the use of density derived atomic point charges.", &
189 n_keywords=1, n_subsections=0, repeats=.false.)
190
191 NULLIFY (keyword, subsection)
192 CALL keyword_create(keyword, __location__, name="RCUT", &
193 description="Real space cutoff for the Ewald sum.", &
194 usage="RCUT {real}", n_var=1, type_of_var=real_t, &
195 unit_str="angstrom")
196 CALL section_add_keyword(section, keyword)
197 CALL keyword_release(keyword)
198
199 CALL keyword_create(keyword, __location__, name="EWALD_PRECISION", &
200 description="Precision achieved in the Ewald sum.", &
201 usage="EWALD_PRECISION {real}", n_var=1, type_of_var=real_t, &
202 unit_str="hartree", default_r_val=1.0e-6_dp)
203 CALL section_add_keyword(section, keyword)
204 CALL keyword_release(keyword)
205
206 CALL keyword_create(keyword, __location__, name="ANALYTICAL_GTERM", &
207 description="Evaluates the Gterm in the Ewald Scheme analytically instead of using Splines.", &
208 usage="ANALYTICAL_GTERM <LOGICAL>", &
209 default_l_val=.false., lone_keyword_l_val=.true.)
210 CALL section_add_keyword(section, keyword)
211 CALL keyword_release(keyword)
212
213 CALL keyword_create(keyword, __location__, name="NGRIDS", &
214 description="Specifies the number of grid points used for the Interpolation of the G-space term", &
215 usage="NGRIDS <integer> <integer> <integer> ", n_var=3, default_i_vals=[50, 50, 50])
216 CALL section_add_keyword(section, keyword)
217 CALL keyword_release(keyword)
218
219 CALL create_gspace_interp_section(subsection)
220 CALL section_add_subsection(section, subsection)
221 CALL section_release(subsection)
222
223 CALL cp_print_key_section_create(subsection, __location__, "check_spline", &
224 description="Controls the checking of the G-space term Spline Interpolation.", &
225 print_level=medium_print_level, filename="GSpace-SplInterp")
226 CALL section_add_subsection(section, subsection)
227 CALL section_release(subsection)
228
229 CALL cp_print_key_section_create(subsection, __location__, "program_run_info", &
230 description="Controls the printing of basic information during the run", &
231 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
232 CALL section_add_subsection(section, subsection)
233 CALL section_release(subsection)
234
235 END SUBROUTINE create_multipole_section
236
237! **************************************************************************************************
238!> \brief Creates the Martyna-Tuckerman section
239!> \param section the section to create
240!> \author teo
241! **************************************************************************************************
242 SUBROUTINE create_mt_section(section)
243 TYPE(section_type), POINTER :: section
244
245 TYPE(keyword_type), POINTER :: keyword
246
247 cpassert(.NOT. ASSOCIATED(section))
248 CALL section_create(section, __location__, name="mt", &
249 description="Sets up parameters of Martyna-Tuckerman poisson solver. "// &
250 "Note that exact results are only guaranteed if the unit cell is "// &
251 "twice as large as charge density (and serious artefacts can result "// &
252 "if the cell is much smaller).", &
253 n_keywords=1, n_subsections=0, repeats=.false., &
254 citations=[martyna1999])
255
256 NULLIFY (keyword)
257
258 CALL keyword_create(keyword, __location__, name="ALPHA", &
259 description="Convergence parameter ALPHA*RMIN. Default value 7.0", &
260 usage="ALPHA real", &
261 n_var=1, default_r_val=7.0_dp)
262 CALL section_add_keyword(section, keyword)
263 CALL keyword_release(keyword)
264
265 CALL keyword_create(keyword, __location__, name="REL_CUTOFF", &
266 description="Specify the multiplicative factor for the CUTOFF keyword in MULTI_GRID"// &
267 " section. The result gives the cutoff at which the 1/r non-periodic FFT3D is evaluated."// &
268 " Default is 2.0", &
269 usage="REL_CUTOFF real", &
270 n_var=1, default_r_val=2.0_dp)
271 CALL section_add_keyword(section, keyword)
272 CALL keyword_release(keyword)
273
274 END SUBROUTINE create_mt_section
275
276! **************************************************************************************************
277!> \brief ...
278!> \param section will contain the ewald section
279!> \author fawzi
280! **************************************************************************************************
281 SUBROUTINE create_ewald_section(section)
282 TYPE(section_type), POINTER :: section
283
284 TYPE(keyword_type), POINTER :: keyword
285 TYPE(section_type), POINTER :: print_key, subsection
286
287 cpassert(.NOT. ASSOCIATED(section))
288 CALL section_create(section, __location__, name="ewald", &
289 description="Ewald parameters controlling electrostatic only for CLASSICAL MM.", &
290 n_keywords=7, n_subsections=0, repeats=.false., &
291 citations=[ewald1921, darden1993, essmann1995, toukmaji1996, laino2008])
292
293 NULLIFY (keyword, print_key, subsection)
294 CALL keyword_create( &
295 keyword, __location__, name="EWALD_TYPE", &
296 description="The type of ewald you want to perform.", &
297 citations=[ewald1921, essmann1995, darden1993], &
298 usage="EWALD_TYPE (NONE|EWALD|PME|SPME)", &
299 default_i_val=do_ewald_ewald, &
300 enum_c_vals=["none ", &
301 "ewald ", &
302 "pme ", &
303 "spme "], &
304 enum_i_vals=[do_ewald_none, &
305 do_ewald_ewald, &
306 do_ewald_pme, &
307 do_ewald_spme], &
308 enum_desc=s2a("NONE standard real-space coulomb potential is computed together with the non-bonded contributions", &
309 "EWALD is the standard non-fft based ewald", &
310 "PME is the particle mesh using fft interpolation", &
311 "SPME is the smooth particle mesh using beta-Euler splines (recommended)"))
312 CALL section_add_keyword(section, keyword)
313 CALL keyword_release(keyword)
314
315 CALL keyword_create(keyword, __location__, name="EWALD_ACCURACY", &
316 description="Expected accuracy in the Ewald sum. This number affects only the calculation of "// &
317 "the cutoff for the real-space term of the ewald summation (EWALD|PME|SPME) as well as the "// &
318 "construction of the neighbor lists (if the cutoff for non-bonded terms is smaller than the "// &
319 "value employed to compute the EWALD real-space term). This keyword has no "// &
320 "effect on the reciprocal space term (which can be tuned independently).", &
321 usage="EWALD_ACCURACY {real}", n_var=1, type_of_var=real_t, &
322 unit_str="hartree", default_r_val=1.0e-6_dp)
323 CALL section_add_keyword(section, keyword)
324 CALL keyword_release(keyword)
325
326 CALL keyword_create(keyword, __location__, name="RCUT", &
327 description="Explicitly provide the real-space cutoff of the ewald summation (EWALD|PME|SPME). "// &
328 "This value is ignored in Tight-binding applications (rcut from basis overlap is used). "// &
329 "If present, overwrites the estimate of EWALD_ACCURACY and may affect the "// &
330 "construction of the neighbor lists for non-bonded terms (in FIST), if the value "// &
331 "specified is larger than the cutoff for non-bonded interactions.", &
332 usage="RCUT 5.0", n_var=1, type_of_var=real_t, unit_str="angstrom")
333 CALL section_add_keyword(section, keyword)
334 CALL keyword_release(keyword)
335
336 CALL keyword_create(keyword, __location__, name="alpha", &
337 description="alpha parameter associated with Ewald (EWALD|PME|SPME). "// &
338 "Recommended for small systems is alpha = 3.5 / r_cut. "// &
339 "For Tight-binding application a recommended value is alpha = 1.0. "// &
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 unit_str='angstrom^-1')
344 CALL section_add_keyword(section, keyword)
345 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 usage="gmax 25 25 25", n_var=-1, type_of_var=integer_t)
354 CALL section_add_keyword(section, keyword)
355 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 usage="ns_max 11", default_i_val=11)
360 CALL section_add_keyword(section, keyword)
361 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 usage="o_spline 6", default_i_val=6)
366 CALL section_add_keyword(section, keyword)
367 CALL keyword_release(keyword)
368
369 CALL keyword_create(keyword, __location__, name="epsilon", &
370 description="tolerance of gaussians for fft interpolation (PME only)", &
371 usage="epsilon 1e-6", default_r_val=1.e-6_dp)
372 CALL section_add_keyword(section, keyword)
373 CALL keyword_release(keyword)
374
375 NULLIFY (subsection)
376 CALL create_rsgrid_section(subsection)
377 CALL section_add_subsection(section, subsection)
378 CALL section_release(subsection)
379
380 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 citations=[aguado2003, laino2008])
385
386 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
387 description="Controls the activation of the Multipoles", &
388 usage="&MULTIPOLES T", default_l_val=.false., lone_keyword_l_val=.true.)
389 CALL section_add_keyword(subsection, keyword)
390 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 do_multipole_quadrupole], type_of_var=enum_t)
403 CALL section_add_keyword(subsection, keyword)
404 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 type_of_var=enum_t, default_i_val=do_fist_pol_none)
419 CALL section_add_keyword(subsection, keyword)
420 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 n_var=1, default_i_val=0)
427 CALL section_add_keyword(subsection, keyword)
428 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 n_var=1, default_r_val=0.5e-07_dp)
435 CALL section_add_keyword(subsection, keyword)
436 CALL keyword_release(keyword)
437
438 CALL section_add_subsection(section, subsection)
439 CALL section_release(subsection)
440
441 NULLIFY (subsection)
442 CALL section_create(subsection, __location__, name="PRINT", &
443 description="Controls printing of Ewald properties", &
444 n_keywords=0, n_subsections=1, repeats=.false.)
445 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 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
449 CALL section_add_subsection(subsection, print_key)
450 CALL section_release(print_key)
451 CALL section_add_subsection(section, subsection)
452 CALL section_release(subsection)
453
454 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 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 cpassert(.NOT. ASSOCIATED(section))
468 CALL section_create(section, __location__, name="interpolator", &
469 description="controls the interpolation for the G-space term", &
470 n_keywords=5, n_subsections=0, repeats=.false.)
471
472 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 precond_spl3_aint2, precond_spl3_2, precond_spl3_3])
483 CALL section_add_keyword(section, keyword)
484 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 precond_spl3_aint2, precond_spl3_2, precond_spl3_3])
495 CALL section_add_keyword(section, keyword)
496 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 usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
501 CALL section_add_keyword(section, keyword)
502 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 usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
507 CALL section_add_keyword(section, keyword)
508 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 usage="max_iter 200", default_i_val=100)
514 CALL section_add_keyword(section, keyword)
515 CALL keyword_release(keyword)
516
517 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 add_last=add_last_numeric)
524 CALL section_add_subsection(section, print_key)
525 CALL section_release(print_key)
526
527 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 SUBROUTINE create_wavelet_section(section)
537 TYPE(section_type), POINTER :: section
538
539 TYPE(keyword_type), POINTER :: keyword
540
541 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 citations=[genovese2006, genovese2007])
547
548 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 n_var=1, default_i_val=40)
557 CALL section_add_keyword(section, keyword)
558 CALL keyword_release(keyword)
559
560 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 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 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 n_keywords=6, n_subsections=2, repeats=.false.)
578
579 NULLIFY (subsection, keyword)
580
581 CALL create_dielectric_section(subsection)
582 CALL section_add_subsection(section, subsection)
583 CALL section_release(subsection)
584
585 CALL create_dbc_section(subsection)
586 CALL section_add_subsection(section, subsection)
587 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 usage="BOUNDARY_CONDITIONS <bc_type>", default_i_val=periodic_bc)
598 CALL section_add_keyword(section, keyword)
599 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 usage="ZERO_INITIAL_GUESS <logical>", default_l_val=.false., lone_keyword_l_val=.true.)
604 CALL section_add_keyword(section, keyword)
605 CALL keyword_release(keyword)
606
607 CALL keyword_create(keyword, __location__, name="max_iter", &
608 description="Maximum number of iterations.", &
609 usage="max_iter <integer>", default_i_val=30)
610 CALL section_add_keyword(section, keyword)
611 CALL keyword_release(keyword)
612
613 CALL keyword_create(keyword, __location__, name="tol", &
614 description="Stopping tolerance.", &
615 usage="tol <real>", default_r_val=1.0e-8_dp)
616 CALL section_add_keyword(section, keyword)
617 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 usage="OR_PARAMETER <real>", default_r_val=1.0_dp)
622 CALL section_add_keyword(section, keyword)
623 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 usage="NEUMANN_DIRECTIONS <direction>", default_i_val=neumannxyz)
634 CALL section_add_keyword(section, keyword)
635 CALL keyword_release(keyword)
636
637 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 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 cpassert(.NOT. ASSOCIATED(section))
653 CALL section_create(section, __location__, name="DIELECTRIC", &
654 description="Parameters for the dielectric constant function.", &
655 n_keywords=6, n_subsections=2, repeats=.false.)
656
657 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 usage="DIELECTRIC_CORE_CORRECTION <logical>", default_l_val=.true., lone_keyword_l_val=.true.)
664 CALL section_add_keyword(section, keyword)
665 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 usage="DIELECTRIC_FUNCTION_TYPE <method>", default_i_val=rho_dependent)
678 CALL section_add_keyword(section, keyword)
679 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 usage="dielectric_constant <real>", default_r_val=80.0_dp)
684 CALL section_add_keyword(section, keyword)
685 CALL keyword_release(keyword)
686
687 CALL keyword_create(keyword, __location__, name="rho_min", &
688 description="Lower density threshold.", &
689 usage="rho_min <real>", default_r_val=1.0e-4_dp)
690 CALL section_add_keyword(section, keyword)
691 CALL keyword_release(keyword)
692
693 CALL keyword_create(keyword, __location__, name="rho_max", &
694 description="Upper density threshold.", &
695 usage="rho_max <real>", default_r_val=1.0e-3_dp)
696 CALL section_add_keyword(section, keyword)
697 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 usage="DERIVATIVE_METHOD <method>", default_i_val=derivative_cd7)
712 CALL section_add_keyword(section, keyword)
713 CALL keyword_release(keyword)
714
715 CALL create_dielec_aa_cuboidal_section(subsection)
716 CALL section_add_subsection(section, subsection)
717 CALL section_release(subsection)
718
719 CALL create_dielec_xaa_annular_section(subsection)
720 CALL section_add_subsection(section, subsection)
721 CALL section_release(subsection)
722
723 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 SUBROUTINE create_dielec_aa_cuboidal_section(section)
731 TYPE(section_type), POINTER :: section
732
733 TYPE(keyword_type), POINTER :: keyword
734
735 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 n_keywords=5, n_subsections=0, repeats=.true.)
742
743 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 usage="dielectric_constant <real>", default_r_val=80.0_dp)
748 CALL section_add_keyword(section, keyword)
749 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 n_var=2, type_of_var=real_t)
755 CALL section_add_keyword(section, keyword)
756 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 n_var=2, type_of_var=real_t)
762 CALL section_add_keyword(section, keyword)
763 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 n_var=2, type_of_var=real_t)
769 CALL section_add_keyword(section, keyword)
770 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 default_r_val=cp_unit_to_cp2k(value=0.2_dp, unit_str="angstrom"))
776 CALL section_add_keyword(section, keyword)
777 CALL keyword_release(keyword)
778
779 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 SUBROUTINE create_dielec_xaa_annular_section(section)
787 TYPE(section_type), POINTER :: section
788
789 TYPE(keyword_type), POINTER :: keyword
790
791 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 n_keywords=5, n_subsections=0, repeats=.true.)
798
799 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 usage="dielectric_constant <real>", default_r_val=80.0_dp)
804 CALL section_add_keyword(section, keyword)
805 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 n_var=2, type_of_var=real_t)
811 CALL section_add_keyword(section, keyword)
812 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 n_var=2, type_of_var=real_t)
818 CALL section_add_keyword(section, keyword)
819 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 n_var=2, type_of_var=real_t)
825 CALL section_add_keyword(section, keyword)
826 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 default_r_val=cp_unit_to_cp2k(value=0.2_dp, unit_str="angstrom"))
832 CALL section_add_keyword(section, keyword)
833 CALL keyword_release(keyword)
834
835 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 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 cpassert(.NOT. ASSOCIATED(section))
849 CALL section_create(section, __location__, name="DIRICHLET_BC", &
850 description="Parameters for creating Dirichlet type boundary conditions.", &
851 n_keywords=1, n_subsections=4, repeats=.false.)
852
853 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 usage="VERBOSE_OUTPUT <logical>", default_l_val=.false., lone_keyword_l_val=.true.)
860 CALL section_add_keyword(section, keyword)
861 CALL keyword_release(keyword)
862
863 NULLIFY (subsection)
864
865 CALL create_aa_planar_section(subsection)
866 CALL section_add_subsection(section, subsection)
867 CALL section_release(subsection)
868
869 CALL create_planar_section(subsection)
870 CALL section_add_subsection(section, subsection)
871 CALL section_release(subsection)
872
873 CALL create_aa_cylindrical_section(subsection)
874 CALL section_add_subsection(section, subsection)
875 CALL section_release(subsection)
876
877 CALL create_aa_cuboidal_section(subsection)
878 CALL section_add_subsection(section, subsection)
879 CALL section_release(subsection)
880
881 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 SUBROUTINE create_aa_planar_section(section)
889 TYPE(section_type), POINTER :: section
890
891 TYPE(keyword_type), POINTER :: keyword
892
893 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 n_keywords=10, n_subsections=0, repeats=.true.)
897
898 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 usage="v_D <real>", unit_str="volt", type_of_var=real_t)
903 CALL section_add_keyword(section, keyword)
904 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 usage="OSCILLATING_FRACTION <real>", default_r_val=0.0_dp, type_of_var=real_t)
909 CALL section_add_keyword(section, keyword)
910 CALL keyword_release(keyword)
911
912 CALL keyword_create(keyword, __location__, name="FREQUENCY", &
913 description="The frequency with which the oscillating fraction oscillates.", &
914 usage="FREQUENCY <real>", default_r_val=0.0_dp, unit_str="s^-1", type_of_var=real_t)
915 CALL section_add_keyword(section, keyword)
916 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 usage="PHASE <real>", default_r_val=0.0_dp, type_of_var=real_t)
921 CALL section_add_keyword(section, keyword)
922 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 type_of_var=enum_t)
930 CALL section_add_keyword(section, keyword)
931 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 type_of_var=real_t)
937 CALL section_add_keyword(section, keyword)
938 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 n_var=2, type_of_var=real_t)
944 CALL section_add_keyword(section, keyword)
945 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 n_var=2, type_of_var=real_t)
951 CALL section_add_keyword(section, keyword)
952 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 n_var=2, type_of_var=real_t)
958 CALL section_add_keyword(section, keyword)
959 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 n_var=2, default_i_vals=[1, 1])
966 CALL section_add_keyword(section, keyword)
967 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 default_r_val=cp_unit_to_cp2k(value=0.75_dp, unit_str="angstrom"))
973 CALL section_add_keyword(section, keyword)
974 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 default_r_val=cp_unit_to_cp2k(value=0.2_dp, unit_str="angstrom"))
980 CALL section_add_keyword(section, keyword)
981 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 usage="PERIODIC_REGION <logical>", default_l_val=.false., lone_keyword_l_val=.true.)
987 CALL section_add_keyword(section, keyword)
988 CALL keyword_release(keyword)
989
990 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 SUBROUTINE create_planar_section(section)
998 TYPE(section_type), POINTER :: section
999
1000 TYPE(keyword_type), POINTER :: keyword
1001
1002 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 n_keywords=7, n_subsections=0, repeats=.true.)
1007
1008 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 usage="v_D <real>", unit_str="volt", type_of_var=real_t)
1013 CALL section_add_keyword(section, keyword)
1014 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 usage="OSCILLATING_FRACTION <real>", default_r_val=0.0_dp, type_of_var=real_t)
1019 CALL section_add_keyword(section, keyword)
1020 CALL keyword_release(keyword)
1021
1022 CALL keyword_create(keyword, __location__, name="FREQUENCY", &
1023 description="The frequency with which the oscillating fraction oscillates.", &
1024 usage="FREQUENCY <real>", default_r_val=0.0_dp, unit_str="s^-1", type_of_var=real_t)
1025 CALL section_add_keyword(section, keyword)
1026 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 usage="PHASE <real>", default_r_val=0.0_dp, type_of_var=real_t)
1031 CALL section_add_keyword(section, keyword)
1032 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 n_var=3, type_of_var=real_t)
1038 CALL section_add_keyword(section, keyword)
1039 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 n_var=3, type_of_var=real_t)
1045 CALL section_add_keyword(section, keyword)
1046 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 n_var=3, type_of_var=real_t)
1052 CALL section_add_keyword(section, keyword)
1053 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 n_var=2, default_i_vals=[1, 1])
1061 CALL section_add_keyword(section, keyword)
1062 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 default_r_val=cp_unit_to_cp2k(value=0.75_dp, unit_str="angstrom"))
1068 CALL section_add_keyword(section, keyword)
1069 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 default_r_val=cp_unit_to_cp2k(value=0.2_dp, unit_str="angstrom"))
1075 CALL section_add_keyword(section, keyword)
1076 CALL keyword_release(keyword)
1077
1078 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 SUBROUTINE create_aa_cylindrical_section(section)
1086 TYPE(section_type), POINTER :: section
1087
1088 TYPE(keyword_type), POINTER :: keyword
1089
1090 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 n_keywords=11, n_subsections=0, repeats=.true.)
1094
1095 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 usage="v_D <real>", unit_str="volt", type_of_var=real_t)
1100 CALL section_add_keyword(section, keyword)
1101 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 usage="OSCILLATING_FRACTION <real>", default_r_val=0.0_dp, type_of_var=real_t)
1106 CALL section_add_keyword(section, keyword)
1107 CALL keyword_release(keyword)
1108
1109 CALL keyword_create(keyword, __location__, name="FREQUENCY", &
1110 description="The frequency with which the oscillating fraction oscillates.", &
1111 usage="FREQUENCY <real>", default_r_val=0.0_dp, unit_str="s^-1", type_of_var=real_t)
1112 CALL section_add_keyword(section, keyword)
1113 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 usage="PHASE <real>", default_r_val=0.0_dp, type_of_var=real_t)
1118 CALL section_add_keyword(section, keyword)
1119 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 type_of_var=enum_t)
1127 CALL section_add_keyword(section, keyword)
1128 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 n_var=2, type_of_var=real_t)
1134 CALL section_add_keyword(section, keyword)
1135 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 n_var=2, type_of_var=real_t)
1142 CALL section_add_keyword(section, keyword)
1143 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 default_r_val=cp_unit_to_cp2k(value=1.0_dp, unit_str="angstrom"))
1149 CALL section_add_keyword(section, keyword)
1150 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 usage="N_SIDES <integer>", default_i_val=5)
1155 CALL section_add_keyword(section, keyword)
1156 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 usage="APX_TYPE <apx_type>", default_i_val=circumscribed)
1163 CALL section_add_keyword(section, keyword)
1164 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 n_var=2, default_i_vals=[1, 1])
1172 CALL section_add_keyword(section, keyword)
1173 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 default_r_val=cp_unit_to_cp2k(value=0.75_dp, unit_str="angstrom"))
1179 CALL section_add_keyword(section, keyword)
1180 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 default_r_val=cp_unit_to_cp2k(value=0.2_dp, unit_str="angstrom"))
1186 CALL section_add_keyword(section, keyword)
1187 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 usage="delta_alpha <real>", default_r_val=0.05_dp, unit_str="rad")
1195 CALL section_add_keyword(section, keyword)
1196 CALL keyword_release(keyword)
1197
1198 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 SUBROUTINE create_aa_cuboidal_section(section)
1206 TYPE(section_type), POINTER :: section
1207
1208 TYPE(keyword_type), POINTER :: keyword
1209
1210 cpassert(.NOT. ASSOCIATED(section))
1211 CALL section_create(section, __location__, name="AA_CUBOIDAL", &
1212 description="Parameters for creating axis-aligned cuboidal Dirichlet regions.", &
1213 n_keywords=7, n_subsections=0, repeats=.true.)
1214
1215 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 usage="v_D <real>", unit_str="volt", type_of_var=real_t)
1220 CALL section_add_keyword(section, keyword)
1221 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 usage="OSCILLATING_FRACTION <real>", default_r_val=0.0_dp, type_of_var=real_t)
1226 CALL section_add_keyword(section, keyword)
1227 CALL keyword_release(keyword)
1228
1229 CALL keyword_create(keyword, __location__, name="FREQUENCY", &
1230 description="The frequency with which the oscillating fraction oscillates.", &
1231 usage="FREQUENCY <real>", default_r_val=0.0_dp, unit_str="s^-1", type_of_var=real_t)
1232 CALL section_add_keyword(section, keyword)
1233 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 usage="PHASE <real>", default_r_val=0.0_dp, type_of_var=real_t)
1238 CALL section_add_keyword(section, keyword)
1239 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 n_var=2, type_of_var=real_t)
1245 CALL section_add_keyword(section, keyword)
1246 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 n_var=2, type_of_var=real_t)
1252 CALL section_add_keyword(section, keyword)
1253 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 n_var=2, type_of_var=real_t)
1259 CALL section_add_keyword(section, keyword)
1260 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 n_var=3, default_i_vals=[1, 1, 1])
1266 CALL section_add_keyword(section, keyword)
1267 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 default_r_val=cp_unit_to_cp2k(value=0.2_dp, unit_str="angstrom"))
1273 CALL section_add_keyword(section, keyword)
1274 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 usage="PERIODIC_REGION <logical>", default_l_val=.false., lone_keyword_l_val=.true.)
1280 CALL section_add_keyword(section, keyword)
1281 CALL keyword_release(keyword)
1282
1283 END SUBROUTINE create_aa_cuboidal_section
1284
1285END MODULE input_cp2k_poisson
string_utilities::s2a
Definition string_utilities.F:49
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::blochl1995
integer, save, public blochl1995
Definition bibliography.F:36
bibliography::toukmaji1996
integer, save, public toukmaji1996
Definition bibliography.F:36
bibliography::aguado2003
integer, save, public aguado2003
Definition bibliography.F:36
bibliography::genovese2006
integer, save, public genovese2006
Definition bibliography.F:36
bibliography::laino2008
integer, save, public laino2008
Definition bibliography.F:36
bibliography::genovese2007
integer, save, public genovese2007
Definition bibliography.F:36
bibliography::essmann1995
integer, save, public essmann1995
Definition bibliography.F:36
bibliography::darden1993
integer, save, public darden1993
Definition bibliography.F:36
bibliography::ewald1921
integer, save, public ewald1921
Definition bibliography.F:36
bibliography::martyna1999
integer, save, public martyna1999
Definition bibliography.F:36
bibliography::banihashemian2016
integer, save, public banihashemian2016
Definition bibliography.F:36
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:1149
dct
the type I Discrete Cosine Transform (DCT-I)
Definition dct.F:16
dct::neumannx
integer, parameter, public neumannx
Definition dct.F:63
dct::neumannxy
integer, parameter, public neumannxy
Definition dct.F:63
dct::neumannxz
integer, parameter, public neumannxz
Definition dct.F:63
dct::neumannxyz
integer, parameter, public neumannxyz
Definition dct.F:63
dct::neumannz
integer, parameter, public neumannz
Definition dct.F:63
dct::neumannyz
integer, parameter, public neumannyz
Definition dct.F:63
dct::neumanny
integer, parameter, public neumanny
Definition dct.F:63
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:966
input_constants::do_fist_pol_none
integer, parameter, public do_fist_pol_none
Definition input_constants.F:966
input_constants::do_fist_pol_sc
integer, parameter, public do_fist_pol_sc
Definition input_constants.F:966
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:462
input_cp2k_poisson::create_ewald_section
subroutine, public create_ewald_section(section)
...
Definition input_cp2k_poisson.F:282
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:440
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:156
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, deprecation_notice)
creates a list of keywords
Definition input_section_types.F:158
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:511
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:567
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:238
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:67
pw_poisson_types::pw_poisson_periodic
integer, parameter, public pw_poisson_periodic
Definition pw_poisson_types.F:67
pw_poisson_types::pw_poisson_mt
integer, parameter, public pw_poisson_mt
Definition pw_poisson_types.F:67
pw_poisson_types::do_ewald_pme
integer, parameter, public do_ewald_pme
Definition pw_poisson_types.F:76
pw_poisson_types::do_ewald_ewald
integer, parameter, public do_ewald_ewald
Definition pw_poisson_types.F:76
pw_poisson_types::pw_poisson_implicit
integer, parameter, public pw_poisson_implicit
Definition pw_poisson_types.F:67
pw_poisson_types::do_ewald_none
integer, parameter, public do_ewald_none
Definition pw_poisson_types.F:76
pw_poisson_types::pw_poisson_analytic
integer, parameter, public pw_poisson_analytic
Definition pw_poisson_types.F:67
pw_poisson_types::do_ewald_spme
integer, parameter, public do_ewald_spme
Definition pw_poisson_types.F:76
pw_poisson_types::pw_poisson_multipole
integer, parameter, public pw_poisson_multipole
Definition pw_poisson_types.F:67
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:89
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102