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input_cp2k_dft.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 dft section of the input
10!> \par History
11!> 10.2005 moved out of input_cp2k [fawzi]
12!> \author fawzi
13! **************************************************************************************************
14MODULE input_cp2k_dft
15 USE basis_set_types, ONLY: basis_sort_default,&
16 basis_sort_zet
17 USE bibliography, ONLY: &
18 andermatt2016, andreussi2012, andreussi2019, avezac2005, bengtsson1999, blochl1995, &
19 brelaz1979, chai2024a, chai2025a, fattebert2002, guidon2010, iannuzzi2006, kunert2003, &
20 marek2025, merlot2014, perdew1981, vandevondele2005b, yin2017
21 USE cp_output_handling, ONLY: add_last_numeric,&
22 cp_print_key_section_create,&
23 high_print_level,&
24 low_print_level,&
25 medium_print_level,&
26 silent_print_level
27 USE cp_spline_utils, ONLY: pw_interp,&
28 spline3_nopbc_interp,&
29 spline3_pbc_interp
30 USE cp_units, ONLY: cp_unit_to_cp2k
31 USE input_constants, ONLY: &
32 admm1_type, admm2_type, admmp_type, admmq_type, admms_type, do_admm_aux_exch_func_bee, &
33 do_admm_aux_exch_func_bee_libxc, do_admm_aux_exch_func_default, &
34 do_admm_aux_exch_func_default_libxc, do_admm_aux_exch_func_none, &
35 do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_pbex, &
36 do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_sx_libxc, &
37 do_admm_basis_projection, do_admm_blocked_projection, do_admm_blocking_purify_full, &
38 do_admm_charge_constrained_projection, do_admm_exch_scaling_merlot, &
39 do_admm_exch_scaling_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
40 do_admm_purify_mcweeny, do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
41 do_admm_purify_none, do_admm_purify_none_dm, do_arnoldi, do_bch, do_cn, do_em, do_etrs, &
42 do_exact, do_pade, do_taylor, ehrenfest, gaussian, kg_color_dsatur, kg_color_greedy, &
43 kg_tnadd_atomic, kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_none, no_admm_type, &
44 numerical, plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges, plus_u_tensorial, &
45 real_time_propagation, rel_dkh, rel_none, rel_pot_erfc, rel_pot_full, rel_sczora_mp, &
46 rel_trans_atom, rel_trans_full, rel_trans_molecule, rel_zora, rel_zora_full, rel_zora_mp, &
47 rtp_bse_ham_g0w0, rtp_bse_ham_ks, rtp_bse_kernel_ri_ao, rtp_bse_kernel_ri_default, &
48 rtp_bse_kernel_ri_rs, rtp_method_bse, rtp_method_tddft, sccs_andreussi, &
49 sccs_derivative_cd3, sccs_derivative_cd5, sccs_derivative_cd7, sccs_derivative_fft, &
50 sccs_fattebert_gygi, sccs_saa_andreussi, sic_ad, sic_eo, sic_list_all, sic_list_unpaired, &
51 sic_mauri_spz, sic_mauri_us, sic_none, slater, use_mom_ref_coac, use_mom_ref_com, &
52 use_mom_ref_user, use_mom_ref_zero, use_restart_wfn, use_rt_restart, use_scf_wfn, &
53 weight_type_mass, weight_type_unit
54 USE input_cp2k_almo, ONLY: create_almo_scf_section
55 USE input_cp2k_as, ONLY: create_active_space_section
56 USE input_cp2k_ec, ONLY: create_ec_section
57 USE input_cp2k_exstate, ONLY: create_exstate_section
58 USE input_cp2k_external, ONLY: create_ext_den_section,&
59 create_ext_pot_section,&
60 create_ext_vxc_section
61 USE input_cp2k_field, ONLY: create_efield_section,&
62 create_per_efield_section
63 USE input_cp2k_harris, ONLY: create_harris_section
64 USE input_cp2k_kpoints, ONLY: create_kpoint_set_section,&
65 create_kpoints_section
66 USE input_cp2k_loc, ONLY: create_localize_section
67 USE input_cp2k_ls, ONLY: create_ls_scf_section
68 USE input_cp2k_poisson, ONLY: create_poisson_section
69 USE input_cp2k_print_dft, ONLY: create_print_dft_section
70 USE input_cp2k_projection_rtp, ONLY: create_projection_rtp_section
71 USE input_cp2k_qs, ONLY: create_lrigpw_section,&
72 create_qs_section
73 USE input_cp2k_rsgrid, ONLY: create_rsgrid_section
74 USE input_cp2k_scf, ONLY: create_scf_section
75 USE input_cp2k_smeagol, ONLY: create_dft_smeagol_section
76 USE input_cp2k_transport, ONLY: create_transport_section
77 USE input_cp2k_xas, ONLY: create_xas_section,&
78 create_xas_tdp_section
79 USE input_cp2k_xc, ONLY: create_xc_section
80 USE input_keyword_types, ONLY: keyword_create,&
81 keyword_release,&
82 keyword_type
83 USE input_section_types, ONLY: section_add_keyword,&
84 section_add_subsection,&
85 section_create,&
86 section_release,&
87 section_type
88 USE input_val_types, ONLY: char_t,&
89 integer_t,&
90 lchar_t,&
91 logical_t,&
92 real_t
93 USE kinds, ONLY: dp
94 USE physcon, ONLY: evolt,&
95 femtoseconds
96 USE pw_spline_utils, ONLY: no_precond,&
97 precond_spl3_1,&
98 precond_spl3_2,&
99 precond_spl3_3,&
100 precond_spl3_aint,&
101 precond_spl3_aint2
102 USE string_utilities, ONLY: s2a
103#include "./base/base_uses.f90"
104
105 IMPLICIT NONE
106 PRIVATE
107
108 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_dft'
109
110 PUBLIC :: create_dft_section
111 PUBLIC :: create_bsse_section
112 PUBLIC :: create_interp_section
113 PUBLIC :: create_mgrid_section
114
115CONTAINS
116
117! **************************************************************************************************
118!> \brief creates the dft section
119!> \param section the section to be created
120!> \author fawzi
121! **************************************************************************************************
122 SUBROUTINE create_dft_section(section)
123 TYPE(section_type), POINTER :: section
124
125 TYPE(keyword_type), POINTER :: keyword
126 TYPE(section_type), POINTER :: subsection
127
128 cpassert(.NOT. ASSOCIATED(section))
129 CALL section_create(section, __location__, name="DFT", &
130 description="Controls electronic-structure settings for Quickstep and related "// &
131 "Gaussian-basis DFT methods.", &
132 n_keywords=3, n_subsections=4, repeats=.false.)
133
134 NULLIFY (keyword)
135 CALL keyword_create(keyword, __location__, name="BASIS_SET_FILE_NAME", &
136 description="Name of a basis-set library file, optionally including a path. "// &
137 "This keyword can be repeated to search several basis-set files.", &
138 usage="BASIS_SET_FILE_NAME <FILENAME>", &
139 type_of_var=lchar_t, repeats=.true., &
140 default_lc_val="BASIS_SET", n_var=1)
141 CALL section_add_keyword(section, keyword)
142 CALL keyword_release(keyword)
143
144 CALL keyword_create(keyword, __location__, name="POTENTIAL_FILE_NAME", &
145 description="Name of the pseudopotential library file, optionally including a path. "// &
146 "The potential selected for each kind is set with KIND%POTENTIAL.", &
147 usage="POTENTIAL_FILE_NAME <FILENAME>", &
148 default_lc_val="POTENTIAL")
149 CALL section_add_keyword(section, keyword)
150 CALL keyword_release(keyword)
151
152 CALL keyword_create(keyword, __location__, name="WFN_RESTART_FILE_NAME", &
153 variants=["RESTART_FILE_NAME"], &
154 description="Name of the wavefunction restart file, may include a path."// &
155 " If no file is specified, the default is to open the file as generated by the wfn restart print key.", &
156 usage="WFN_RESTART_FILE_NAME <FILENAME>", &
157 type_of_var=lchar_t)
158 CALL section_add_keyword(section, keyword)
159 CALL keyword_release(keyword)
160
161 CALL keyword_create(keyword, __location__, &
162 name="UKS", &
163 variants=s2a("UNRESTRICTED_KOHN_SHAM", &
164 "LSD", &
165 "SPIN_POLARIZED"), &
166 description="Requests a spin-polarized calculation using alpha "// &
167 "and beta orbitals, i.e. no spin restriction is applied", &
168 usage="LSD", &
169 default_l_val=.false., &
170 lone_keyword_l_val=.true.)
171 CALL section_add_keyword(section, keyword)
172 CALL keyword_release(keyword)
173 CALL keyword_create(keyword, __location__, &
174 name="ROKS", &
175 variants=["RESTRICTED_OPEN_KOHN_SHAM"], &
176 description="Requests a restricted open Kohn-Sham calculation", &
177 usage="ROKS", &
178 default_l_val=.false., &
179 lone_keyword_l_val=.true.)
180 CALL section_add_keyword(section, keyword)
181 CALL keyword_release(keyword)
182 CALL keyword_create(keyword, __location__, &
183 name="MULTIPLICITY", &
184 variants=["MULTIP"], &
185 description="Two times the total spin plus one. "// &
186 "Specify 3 for a triplet, 4 for a quartet, "// &
187 "and so on. Default is 1 (singlet) for an "// &
188 "even number and 2 (doublet) for an odd number "// &
189 "of electrons.", &
190 usage="MULTIPLICITY 3", &
191 default_i_val=0) ! this default value is just a flag to get the above
192 CALL section_add_keyword(section, keyword)
193 CALL keyword_release(keyword)
194 CALL keyword_create(keyword, __location__, name="CHARGE", &
195 description="The total charge of the system", &
196 usage="CHARGE -1", &
197 default_i_val=0)
198 CALL section_add_keyword(section, keyword)
199 CALL keyword_release(keyword)
200
201 CALL keyword_create(keyword, __location__, &
202 name="PLUS_U_METHOD", &
203 description="Method employed for the calculation of the DFT+U contribution", &
204 repeats=.false., &
205 enum_c_vals=s2a("LOWDIN", "MULLIKEN", "MULLIKEN_CHARGES", "TENSORIAL"), &
206 enum_i_vals=[plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges, &
207 plus_u_tensorial], &
208 enum_desc=s2a("Method based on Lowdin population analysis "// &
209 "(computationally expensive, since the diagonalization of the "// &
210 "overlap matrix is required, but possibly more robust than Mulliken)", &
211 "Method based on Mulliken population analysis using the net AO and "// &
212 "overlap populations (computationally cheap method)", &
213 "Method based on Mulliken gross orbital populations (GOP)", &
214 "Method based on Tensorial population analysis approach"), &
215 n_var=1, &
216 default_i_val=plus_u_mulliken, &
217 usage="PLUS_U_METHOD Lowdin")
218 CALL section_add_keyword(section, keyword)
219 CALL keyword_release(keyword)
220
221 CALL keyword_create(keyword, __location__, &
222 name="EPS_U_J_LOOP", &
223 description="Convergence threshold for the self-consistent update of U and J parameters "// &
224 "in the minimum tracking linear response calculation.", &
225 repeats=.false., &
226 n_var=1, &
227 unit_str="hartree", &
228 default_r_val=1.0e-2_dp, &
229 usage="EPS_U_J_LOOP [eV] 0.01")
230 CALL section_add_keyword(section, keyword)
231 CALL keyword_release(keyword)
232
233 CALL keyword_create(keyword, __location__, &
234 name="MAX_MTLR_LOOP", &
235 description="Max number of iterations for calculated self-consistent linear response U and J.", &
236 repeats=.false., &
237 default_i_val=10, &
238 usage="MAX_MTLR_LOOP 10")
239 CALL section_add_keyword(section, keyword)
240 CALL keyword_release(keyword)
241
242 CALL keyword_create(keyword, __location__, &
243 name="RELAX_MULTIPLICITY", &
244 variants=["RELAX_MULTIP"], &
245 description="Tolerance in Hartrees. Do not enforce the occupation "// &
246 "of alpha and beta MOs due to the initially "// &
247 "defined multiplicity, but rather follow the Aufbau principle. "// &
248 "A value greater than zero activates this option. "// &
249 "If alpha/beta MOs differ in energy less than this tolerance, "// &
250 "then alpha-MO occupation is preferred even if it is higher "// &
251 "in energy (within the tolerance). "// &
252 "Such spin-symmetry broken (spin-polarized) occupation is used "// &
253 "as SCF input, which (is assumed to) bias the SCF "// &
254 "towards a spin-polarized solution. "// &
255 "Thus, larger tolerance increases chances of ending up "// &
256 "with spin-polarization. "// &
257 "This option is only valid for unrestricted (i.e. spin polarised) "// &
258 "Kohn-Sham (UKS) calculations. It also needs non-zero "// &
259 "[ADDED_MOS](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.ADDED_MOS) to actually affect the calculations, "// &
260 "which is why it is not expected to work with [OT](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.OT) "// &
261 "and may raise errors when used with OT. "// &
262 "For more details see [this discussion](https://github.com/cp2k/cp2k/issues/4389).", &
263 usage="RELAX_MULTIPLICITY 0.00001", &
264 repeats=.false., &
265 default_r_val=0.0_dp)
266 CALL section_add_keyword(section, keyword)
267 CALL keyword_release(keyword)
268
269 CALL keyword_create(keyword, __location__, name="SUBCELLS", &
270 description="Read the grid size for subcell generation in the construction of "// &
271 "neighbor lists.", usage="SUBCELLS 1.5", &
272 n_var=1, default_r_val=2.0_dp)
273 CALL section_add_keyword(section, keyword)
274 CALL keyword_release(keyword)
275
276 CALL keyword_create(keyword, __location__, name="AUTO_BASIS", &
277 description="Specify type and size of automatically generated auxiliary "// &
278 "(RI) basis sets. Exactly two arguments are required for this option. "// &
279 "The first argument of basis type should be one of the following: "// &
280 "`RI_AUX`, `AUX_FIT`, `LRI_AUX`, `P_LRI_AUX`, `RI_HXC`, `RI_XAS`, or "// &
281 "`RI_HFX`. The second argument of basis size should be one of the "// &
282 "following: `SMALL`, `MEDIUM`, `LARGE`, or `HUGE`. The default is not "// &
283 "using any of these basis sets, requested by `AUTO_BASIS X X` (exactly "// &
284 "as written here).", &
285 usage="AUTO_BASIS {basis_type} {basis_size}", &
286 type_of_var=char_t, repeats=.true., n_var=-1, default_c_vals=["X", "X"])
287 CALL section_add_keyword(section, keyword)
288 CALL keyword_release(keyword)
289
290 CALL keyword_create(keyword, __location__, &
291 name="SURFACE_DIPOLE_CORRECTION", &
292 variants=s2a("SURFACE_DIPOLE", &
293 "SURF_DIP"), &
294 description="For slab calculations with asymmetric geometries, activate the correction of "// &
295 "the electrostatic potential with "// &
296 "by compensating for the surface dipole. Implemented only for slabs with normal "// &
297 "parallel to one Cartesian axis. The normal direction is given by the keyword SURF_DIP_DIR", &
298 usage="SURF_DIP", &
299 default_l_val=.false., &
300 lone_keyword_l_val=.true., &
301 citations=[bengtsson1999])
302 CALL section_add_keyword(section, keyword)
303 CALL keyword_release(keyword)
304
305 CALL keyword_create(keyword, __location__, &
306 name="SURF_DIP_DIR", &
307 description="Cartesian axis parallel to surface normal.", &
308 enum_c_vals=s2a("X", "Y", "Z"), &
309 enum_i_vals=[1, 2, 3], &
310 enum_desc=s2a("Along x", "Along y", "Along z"), &
311 n_var=1, &
312 default_i_val=3, &
313 usage="SURF_DIP_DIR Z")
314 CALL section_add_keyword(section, keyword)
315 CALL keyword_release(keyword)
316
317 CALL keyword_create(keyword, __location__, &
318 name="SURF_DIP_POS", &
319 description="This keyword assigns an user defined position in Angstroms "// &
320 "in the direction normal to the surface (given by SURF_DIP_DIR). "// &
321 "The default value is -1.0_dp which appplies the correction at a position "// &
322 "that has minimum electron density on the grid.", &
323 usage="SURF_DIP_POS -1.0_dp", &
324 default_r_val=-1.0_dp)
325 CALL section_add_keyword(section, keyword)
326 CALL keyword_release(keyword)
327
328 CALL keyword_create(keyword, __location__, &
329 name="SURF_DIP_SWITCH", &
330 description="WARNING: Experimental feature under development that will help the "// &
331 "user to switch parameters to facilitate SCF convergence. In its current form the "// &
332 "surface dipole correction is switched off if the calculation does not converge in "// &
333 "(0.5*MAX_SCF + 1) outer_scf steps. "// &
334 "The default value is .FALSE.", &
335 usage="SURF_DIP_SWITCH .TRUE.", &
336 default_l_val=.false., &
337 lone_keyword_l_val=.true.)
338 CALL section_add_keyword(section, keyword)
339 CALL keyword_release(keyword)
340
341 CALL keyword_create(keyword, __location__, &
342 name="CORE_CORR_DIP", &
343 description="If the total CORE_CORRECTION is non-zero and surface dipole "// &
344 "correction is switched on, presence of this keyword will adjust electron "// &
345 "density via MO occupation to reflect the total CORE_CORRECTION. "// &
346 "The default value is .FALSE.", &
347 usage="CORE_CORR_DIP .TRUE.", &
348 default_l_val=.false., &
349 lone_keyword_l_val=.true.)
350 CALL section_add_keyword(section, keyword)
351 CALL keyword_release(keyword)
352
353 CALL keyword_create(keyword, __location__, &
354 name="SORT_BASIS", &
355 description="Sorts basis functions according to a selected criterion. "// &
356 "Sorting by exponent can improve data locality for selected exact-exchange and RI workflows.", &
357 enum_c_vals=s2a("DEFAULT", "EXP"), &
358 enum_i_vals=[basis_sort_default, basis_sort_zet], &
359 enum_desc=s2a("don't sort", "sort w.r.t. exponent"), &
360 default_i_val=basis_sort_default, &
361 usage="SORT_BASIS EXP")
362 CALL section_add_keyword(section, keyword)
363 CALL keyword_release(keyword)
364
365 NULLIFY (subsection)
366 CALL create_scf_section(subsection)
367 CALL section_add_subsection(section, subsection)
368 CALL section_release(subsection)
369
370 CALL create_ls_scf_section(subsection)
371 CALL section_add_subsection(section, subsection)
372 CALL section_release(subsection)
373
374 CALL create_almo_scf_section(subsection)
375 CALL section_add_subsection(section, subsection)
376 CALL section_release(subsection)
377
378 CALL create_kg_section(subsection)
379 CALL section_add_subsection(section, subsection)
380 CALL section_release(subsection)
381
382 CALL create_harris_section(subsection)
383 CALL section_add_subsection(section, subsection)
384 CALL section_release(subsection)
385
386 CALL create_ec_section(subsection)
387 CALL section_add_subsection(section, subsection)
388 CALL section_release(subsection)
389
390 CALL create_exstate_section(subsection)
391 CALL section_add_subsection(section, subsection)
392 CALL section_release(subsection)
393
394 CALL create_admm_section(subsection)
395 CALL section_add_subsection(section, subsection)
396 CALL section_release(subsection)
397
398 CALL create_qs_section(subsection)
399 CALL section_add_subsection(section, subsection)
400 CALL section_release(subsection)
401
402 CALL create_mgrid_section(subsection, create_subsections=.true.)
403 CALL section_add_subsection(section, subsection)
404 CALL section_release(subsection)
405
406 CALL create_xc_section(subsection)
407 CALL section_add_subsection(section, subsection)
408 CALL section_release(subsection)
409
410 CALL create_relativistic_section(subsection)
411 CALL section_add_subsection(section, subsection)
412 CALL section_release(subsection)
413
414 CALL create_sic_section(subsection)
415 CALL section_add_subsection(section, subsection)
416 CALL section_release(subsection)
417
418 CALL create_low_spin_roks_section(subsection)
419 CALL section_add_subsection(section, subsection)
420 CALL section_release(subsection)
421
422 CALL create_efield_section(subsection)
423 CALL section_add_subsection(section, subsection)
424 CALL section_release(subsection)
425
426 CALL create_per_efield_section(subsection)
427 CALL section_add_subsection(section, subsection)
428 CALL section_release(subsection)
429
430 CALL create_ext_pot_section(subsection)
431 CALL section_add_subsection(section, subsection)
432 CALL section_release(subsection)
433
434 CALL create_transport_section(subsection)
435 CALL section_add_subsection(section, subsection)
436 CALL section_release(subsection)
437
438 ! ZMP sections to include the external density or v_xc potential
439 CALL create_ext_den_section(subsection)
440 CALL section_add_subsection(section, subsection)
441 CALL section_release(subsection)
442
443 CALL create_ext_vxc_section(subsection)
444 CALL section_add_subsection(section, subsection)
445 CALL section_release(subsection)
446
447 CALL create_poisson_section(subsection)
448 CALL section_add_subsection(section, subsection)
449 CALL section_release(subsection)
450
451 CALL create_kpoints_section(subsection)
452 CALL section_add_subsection(section, subsection)
453 CALL section_release(subsection)
454
455 CALL create_kpoint_set_section(subsection)
456 CALL section_add_subsection(section, subsection)
457 CALL section_release(subsection)
458
459 CALL create_implicit_solv_section(subsection)
460 CALL section_add_subsection(section, subsection)
461 CALL section_release(subsection)
462
463 CALL create_density_fitting_section(subsection)
464 CALL section_add_subsection(section, subsection)
465 CALL section_release(subsection)
466
467 CALL create_xas_section(subsection)
468 CALL section_add_subsection(section, subsection)
469 CALL section_release(subsection)
470
471 CALL create_xas_tdp_section(subsection)
472 CALL section_add_subsection(section, subsection)
473 CALL section_release(subsection)
474
475 CALL create_localize_section(subsection)
476 CALL section_add_subsection(section, subsection)
477 CALL section_release(subsection)
478
479 CALL create_rtp_section(subsection)
480 CALL section_add_subsection(section, subsection)
481 CALL section_release(subsection)
482
483 CALL create_print_dft_section(subsection)
484 CALL section_add_subsection(section, subsection)
485 CALL section_release(subsection)
486
487 CALL create_sccs_section(subsection)
488 CALL section_add_subsection(section, subsection)
489 CALL section_release(subsection)
490
491 CALL create_active_space_section(subsection)
492 CALL section_add_subsection(section, subsection)
493 CALL section_release(subsection)
494
495 CALL create_dft_smeagol_section(subsection)
496 CALL section_add_subsection(section, subsection)
497 CALL section_release(subsection)
498
499 CALL create_hairy_probes_section(subsection)
500 CALL section_add_subsection(section, subsection)
501 CALL section_release(subsection)
502
503 CALL create_pcc_section(subsection)
504 CALL section_add_subsection(section, subsection)
505 CALL section_release(subsection)
506
507 CALL create_paep_section(subsection)
508 CALL section_add_subsection(section, subsection)
509 CALL section_release(subsection)
510
511 END SUBROUTINE create_dft_section
512
513! **************************************************************************************************
514!> \brief Hairy Probe DFT Model
515!> \param section ...
516!> \author Margherita Buraschi
517! **************************************************************************************************
518
519 SUBROUTINE create_hairy_probes_section(section)
520 TYPE(section_type), POINTER :: section
521
522 TYPE(keyword_type), POINTER :: keyword
523
524 NULLIFY (keyword)
525 cpassert(.NOT. ASSOCIATED(section))
526 CALL section_create(section, __location__, &
527 name="HAIRY_PROBES", &
528 description="Sets up a Hairy Probe calculation. ", &
529 n_keywords=0, n_subsections=0, repeats=.true.)
530
531 CALL keyword_create(keyword, __location__, &
532 name="_SECTION_PARAMETERS_", &
533 description="Controls the activation of hairy probe", &
534 usage="&HAIRY_PROBES ON", &
535 default_l_val=.false., &
536 lone_keyword_l_val=.true.)
537 CALL section_add_keyword(section, keyword)
538 CALL keyword_release(keyword)
539
540 CALL keyword_create(keyword, __location__, name="ATOM_IDS", &
541 description="Indexes of the atoms to which the probes are attached.", &
542 usage="ATOM_IDS <INTEGER> .. <INTEGER>", &
543 type_of_var=integer_t, n_var=-1)
544 CALL section_add_keyword(section, keyword)
545 CALL keyword_release(keyword)
546
547 CALL keyword_create(keyword, __location__, name="T", &
548 description="Electronic temperature [K]", &
549 usage="T <REAL>", &
550 default_r_val=cp_unit_to_cp2k(value=300.0_dp, unit_str="K"), &
551 unit_str="K")
552 CALL section_add_keyword(section, keyword)
553 CALL keyword_release(keyword)
554
555 CALL keyword_create(keyword, __location__, name="MU", &
556 description="Chemical potential of the electrons in the probes [eV] ", &
557 usage="MU <REAL>", &
558 default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="eV"), &
559 unit_str="eV")
560 CALL section_add_keyword(section, keyword)
561 CALL keyword_release(keyword)
562
563 CALL keyword_create(keyword, __location__, name="ALPHA", &
564 description="Parameter for solution probes ", &
565 usage="ALPHA <REAL>", &
566 default_r_val=1.0_dp)
567 CALL section_add_keyword(section, keyword)
568 CALL keyword_release(keyword)
569
570 CALL keyword_create(keyword, __location__, name="EPS_HP", &
571 description=" Tolerance for accuracy checks on occupation numbers "// &
572 "calculated using hair-probes. ", &
573 usage="EPS_HP <REAL>", &
574 default_r_val=1.0e-5_dp)
575 CALL section_add_keyword(section, keyword)
576 CALL keyword_release(keyword)
577 END SUBROUTINE create_hairy_probes_section
578!####################################################################################
579
580! **************************************************************************************************
581!> \brief Implicit Solvation Model
582!> \param section ...
583!> \author tlaino
584! **************************************************************************************************
585 SUBROUTINE create_implicit_solv_section(section)
586 TYPE(section_type), POINTER :: section
587
588 TYPE(keyword_type), POINTER :: keyword
589 TYPE(section_type), POINTER :: print_key, subsection
590
591 NULLIFY (keyword, subsection, print_key)
592 cpassert(.NOT. ASSOCIATED(section))
593 CALL section_create(section, __location__, name="SCRF", &
594 description="Adds an implicit solvation model to the DFT calculation."// &
595 " Know also as Self Consistent Reaction Field.", &
596 n_keywords=0, n_subsections=0, repeats=.false.)
597
598 CALL keyword_create(keyword, __location__, name="EPS_OUT", &
599 description="Value of the dielectric constant outside the sphere", &
600 usage="EPS_OUT <REAL>", &
601 default_r_val=1.0_dp)
602 CALL section_add_keyword(section, keyword)
603 CALL keyword_release(keyword)
604
605 CALL keyword_create(keyword, __location__, name="LMAX", &
606 description="Maximum value of L used in the multipole expansion", &
607 usage="LMAX <INTEGER>", &
608 default_i_val=3)
609 CALL section_add_keyword(section, keyword)
610 CALL keyword_release(keyword)
611
612 CALL create_sphere_section(subsection)
613 CALL section_add_subsection(section, subsection)
614 CALL section_release(subsection)
615
616 CALL cp_print_key_section_create(print_key, __location__, "program_run_info", &
617 description="Controls the printing basic info about the method", &
618 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
619 CALL section_add_subsection(section, print_key)
620 CALL section_release(print_key)
621
622 END SUBROUTINE create_implicit_solv_section
623
624! **************************************************************************************************
625!> \brief Create Sphere cavity
626!> \param section ...
627!> \author tlaino
628! **************************************************************************************************
629 SUBROUTINE create_sphere_section(section)
630 TYPE(section_type), POINTER :: section
631
632 TYPE(keyword_type), POINTER :: keyword
633 TYPE(section_type), POINTER :: subsection
634
635 NULLIFY (keyword, subsection)
636 cpassert(.NOT. ASSOCIATED(section))
637 CALL section_create(section, __location__, name="SPHERE", &
638 description="Treats the implicit solvent environment like a sphere", &
639 n_keywords=0, n_subsections=0, repeats=.false.)
640
641 CALL keyword_create(keyword, __location__, name="RADIUS", &
642 description="Value of the spherical cavity in the dielectric medium", &
643 usage="RADIUS <REAL>", &
644 unit_str="angstrom", &
645 type_of_var=real_t)
646 CALL section_add_keyword(section, keyword)
647 CALL keyword_release(keyword)
648
649 CALL create_center_section(subsection)
650 CALL section_add_subsection(section, subsection)
651 CALL section_release(subsection)
652
653 END SUBROUTINE create_sphere_section
654
655! **************************************************************************************************
656!> \brief ...
657!> \param section ...
658!> \author tlaino
659! **************************************************************************************************
660 SUBROUTINE create_center_section(section)
661 TYPE(section_type), POINTER :: section
662
663 TYPE(keyword_type), POINTER :: keyword
664
665 NULLIFY (keyword)
666 cpassert(.NOT. ASSOCIATED(section))
667 CALL section_create(section, __location__, name="CENTER", &
668 description="Defines the center of the sphere.", &
669 n_keywords=0, n_subsections=0, repeats=.false.)
670 CALL keyword_create(keyword, __location__, name="XYZ", &
671 description="Coordinates of the center of the sphere", &
672 usage="XYZ <REAL> <REAL> <REAL>", &
673 unit_str="angstrom", &
674 type_of_var=real_t, n_var=3)
675 CALL section_add_keyword(section, keyword)
676 CALL keyword_release(keyword)
677
678 CALL keyword_create(keyword, __location__, name="ATOM_LIST", &
679 description="Defines a list of atoms to define the center of the sphere", &
680 usage="ATOM_LIST <INTEGER> .. <INTEGER>", &
681 type_of_var=integer_t, n_var=-1)
682 CALL section_add_keyword(section, keyword)
683 CALL keyword_release(keyword)
684
685 CALL keyword_create(keyword, __location__, name="WEIGHT_TYPE", &
686 description="Defines the weight used to define the center of the sphere"// &
687 " (if ATOM_LIST is provided)", &
688 usage="WEIGHT_TYPE (UNIT|MASS)", &
689 enum_c_vals=["UNIT", "MASS"], &
690 enum_i_vals=[weight_type_unit, weight_type_mass], &
691 default_i_val=weight_type_unit)
692 CALL section_add_keyword(section, keyword)
693 CALL keyword_release(keyword)
694
695 CALL keyword_create(keyword, __location__, name="FIXED", &
696 description="Specify if the center of the sphere should be fixed or"// &
697 " allowed to move", &
698 usage="FIXED <LOGICAL>", &
699 default_l_val=.true.)
700 CALL section_add_keyword(section, keyword)
701 CALL keyword_release(keyword)
702
703 END SUBROUTINE create_center_section
704
705! **************************************************************************************************
706!> \brief ...
707!> \param section ...
708! **************************************************************************************************
709 SUBROUTINE create_admm_section(section)
710 TYPE(section_type), POINTER :: section
711
712 TYPE(keyword_type), POINTER :: keyword
713
714 NULLIFY (keyword)
715 cpassert(.NOT. ASSOCIATED(section))
716 CALL section_create(section, __location__, name="AUXILIARY_DENSITY_MATRIX_METHOD", &
717 description="Controls the auxiliary density matrix method (ADMM), which evaluates "// &
718 "Hartree-Fock exchange on a smaller auxiliary basis and adds an exchange correction.", &
719 n_keywords=1, n_subsections=1, repeats=.false., &
720 citations=[guidon2010])
721
722 CALL keyword_create( &
723 keyword, __location__, &
724 name="ADMM_TYPE", &
725 description="Named ADMM variant from the literature. This shortcut sets METHOD, "// &
726 "ADMM_PURIFICATION_METHOD, and EXCH_SCALING_MODEL consistently for the selected variant.", &
727 enum_c_vals=s2a("NONE", "ADMM1", "ADMM2", "ADMMS", "ADMMP", "ADMMQ"), &
728 enum_desc=s2a("No short name is used, use specific definitions (default)", &
729 "ADMM1 method from Guidon2010", &
730 "ADMM2 method from Guidon2010", &
731 "ADMMS method from Merlot2014", &
732 "ADMMP method from Merlot2014", &
733 "ADMMQ method from Merlot2014"), &
734 enum_i_vals=[no_admm_type, admm1_type, admm2_type, admms_type, admmp_type, admmq_type], &
735 default_i_val=no_admm_type, &
736 citations=[guidon2010, merlot2014])
737 CALL section_add_keyword(section, keyword)
738 CALL keyword_release(keyword)
739
740 CALL keyword_create( &
741 keyword, __location__, &
742 name="ADMM_PURIFICATION_METHOD", &
743 description="Method that shall be used for wavefunction fitting. Use MO_DIAG for MD.", &
744 enum_c_vals=s2a("NONE", "CAUCHY", "CAUCHY_SUBSPACE", "MO_DIAG", "MO_NO_DIAG", "MCWEENY", "NONE_DM"), &
745 enum_i_vals=[do_admm_purify_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
746 do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
747 do_admm_purify_mcweeny, do_admm_purify_none_dm], &
748 enum_desc=s2a("Do not apply any purification", &
749 "Perform purification via general Cauchy representation", &
750 "Perform purification via Cauchy representation in occupied subspace", &
751 "Calculate MO derivatives via Cauchy representation by diagonalization", &
752 "Calculate MO derivatives via Cauchy representation by inversion", &
753 "Perform original McWeeny purification via matrix multiplications", &
754 "Do not apply any purification, works directly with density matrix"), &
755 default_i_val=do_admm_purify_mo_diag)
756 CALL section_add_keyword(section, keyword)
757 CALL keyword_release(keyword)
758
759 CALL keyword_create( &
760 keyword, __location__, &
761 name="METHOD", &
762 description="Method that shall be used for wavefunction fitting. Use BASIS_PROJECTION for MD.", &
763 enum_c_vals=s2a("BASIS_PROJECTION", "BLOCKED_PROJECTION_PURIFY_FULL", "BLOCKED_PROJECTION", &
764 "CHARGE_CONSTRAINED_PROJECTION"), &
765 enum_i_vals=[do_admm_basis_projection, do_admm_blocking_purify_full, do_admm_blocked_projection, &
766 do_admm_charge_constrained_projection], &
767 enum_desc=s2a("Construct auxiliary density matrix from auxiliary basis.", &
768 "Construct auxiliary density from a blocked Fock matrix,"// &
769 " but use the original matrix for purification.", &
770 "Construct auxiliary density from a blocked Fock matrix.", &
771 "Construct auxiliary density from auxiliary basis enforcing charge constrain."), &
772 default_i_val=do_admm_basis_projection)
773 CALL section_add_keyword(section, keyword)
774 CALL keyword_release(keyword)
775
776 CALL keyword_create( &
777 keyword, __location__, &
778 name="EXCH_SCALING_MODEL", &
779 description="Scaling of the exchange correction calculated by the auxiliary density matrix.", &
780 enum_c_vals=s2a("NONE", "MERLOT"), &
781 enum_i_vals=[do_admm_exch_scaling_none, do_admm_exch_scaling_merlot], &
782 enum_desc=s2a("No scaling is enabled, refers to methods ADMM1, ADMM2 or ADMMQ.", &
783 "Exchange scaling according to Merlot (2014)"), &
784 default_i_val=do_admm_exch_scaling_none)
785 CALL section_add_keyword(section, keyword)
786 CALL keyword_release(keyword)
787
788 CALL keyword_create( &
789 keyword, __location__, &
790 name="EXCH_CORRECTION_FUNC", &
791 description="Exchange functional used for the ADMM correction. It should be chosen consistently "// &
792 "with the exchange functional in the main XC setup. LibXC implementations require linking with LibXC.", &
793 enum_c_vals=s2a("DEFAULT", "PBEX", "NONE", "OPTX", "BECKE88X", &
794 "PBEX_LIBXC", "BECKE88X_LIBXC", "OPTX_LIBXC", "DEFAULT_LIBXC", "LDA_X_LIBXC"), &
795 enum_i_vals=[do_admm_aux_exch_func_default, do_admm_aux_exch_func_pbex, &
796 do_admm_aux_exch_func_none, do_admm_aux_exch_func_opt, do_admm_aux_exch_func_bee, &
797 do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_bee_libxc, &
798 do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_default_libxc, &
799 do_admm_aux_exch_func_sx_libxc], &
800 enum_desc=s2a("Use PBE-based corrections according to the chosen interaction operator.", &
801 "Use PBEX functional for exchange correction.", &
802 "No correction: X(D)-x(d)-> 0.", &
803 "Use OPTX functional for exchange correction.", &
804 "Use Becke88X functional for exchange correction.", &
805 "Use PBEX functional (LibXC implementation) for exchange correction.", &
806 "Use Becke88X functional (LibXC implementation) for exchange correction.", &
807 "Use OPTX functional (LibXC implementation) for exchange correction.", &
808 "Use PBE-based corrections (LibXC where possible) to the chosen interaction operator.", &
809 "Use Slater X functional (LibXC where possible) for exchange correction."), &
810 default_i_val=do_admm_aux_exch_func_default)
811 CALL section_add_keyword(section, keyword)
812 CALL keyword_release(keyword)
813
814 CALL keyword_create(keyword, __location__, name="optx_a1", &
815 description="OPTX a1 coefficient", &
816 default_r_val=1.05151_dp)
817 CALL section_add_keyword(section, keyword)
818 CALL keyword_release(keyword)
819 CALL keyword_create(keyword, __location__, name="optx_a2", &
820 description="OPTX a2 coefficient", &
821 default_r_val=1.43169_dp)
822 CALL section_add_keyword(section, keyword)
823 CALL keyword_release(keyword)
824 CALL keyword_create(keyword, __location__, name="optx_gamma", &
825 description="OPTX gamma coefficient", &
826 default_r_val=0.006_dp)
827 CALL section_add_keyword(section, keyword)
828 CALL keyword_release(keyword)
829
830 CALL keyword_create(keyword, __location__, name="BLOCK_LIST", &
831 description="Specifies a list of atoms.", &
832 usage="BLOCK_LIST {integer} {integer} .. {integer}", &
833 n_var=-1, type_of_var=integer_t, repeats=.true.)
834 CALL section_add_keyword(section, keyword)
835 CALL keyword_release(keyword)
836
837 CALL keyword_create(keyword, __location__, name="EPS_FILTER", &
838 description="Define accuracy of DBCSR operations", &
839 usage="EPS_FILTER", default_r_val=0.0_dp)
840 CALL section_add_keyword(section, keyword)
841 CALL keyword_release(keyword)
842
843 END SUBROUTINE create_admm_section
844
845! **************************************************************************************************
846!> \brief ...
847!> \param section ...
848! **************************************************************************************************
849 SUBROUTINE create_density_fitting_section(section)
850 TYPE(section_type), POINTER :: section
851
852 TYPE(keyword_type), POINTER :: keyword
853 TYPE(section_type), POINTER :: print_key
854
855 NULLIFY (keyword, print_key)
856 cpassert(.NOT. ASSOCIATED(section))
857 CALL section_create(section, __location__, name="DENSITY_FITTING", &
858 description="Setup parameters for density fitting (Bloechl charges or density derived "// &
859 "atomic point charges (DDAPC) charges)", &
860 n_keywords=7, n_subsections=0, repeats=.false., &
861 citations=[blochl1995])
862
863 CALL keyword_create(keyword, __location__, name="NUM_GAUSS", &
864 description="Specifies the numbers of gaussian used to fit the QM density for each atomic site.", &
865 usage="NUM_GAUSS {integer}", &
866 n_var=1, type_of_var=integer_t, default_i_val=3)
867 CALL section_add_keyword(section, keyword)
868 CALL keyword_release(keyword)
869
870 CALL keyword_create(keyword, __location__, name="PFACTOR", &
871 description="Specifies the progression factor for the gaussian exponent for each atomic site.", &
872 usage="PFACTOR {real}", &
873 n_var=1, type_of_var=real_t, default_r_val=1.5_dp)
874 CALL section_add_keyword(section, keyword)
875 CALL keyword_release(keyword)
876
877 CALL keyword_create(keyword, __location__, name="MIN_RADIUS", &
878 description="Specifies the smallest radius of the gaussian used in the fit. All other radius are"// &
879 " obtained with the progression factor.", &
880 usage="MIN_RADIUS {real}", &
881 unit_str="angstrom", n_var=1, type_of_var=real_t, default_r_val=0.5_dp)
882 CALL section_add_keyword(section, keyword)
883 CALL keyword_release(keyword)
884
885 CALL keyword_create(keyword, __location__, name="RADII", &
886 description="Specifies all the radius of the gaussian used in the fit for each atomic site. The use"// &
887 " of this keyword disables all other keywords of this section.", &
888 usage="RADII {real} {real} .. {real}", &
889 unit_str="angstrom", n_var=-1, type_of_var=real_t)
890 CALL section_add_keyword(section, keyword)
891 CALL keyword_release(keyword)
892
893 CALL keyword_create(keyword, __location__, name="GCUT", &
894 description="Cutoff for charge fit in G-space.", &
895 usage="GCUT {real}", &
896 n_var=1, type_of_var=real_t, default_r_val=sqrt(6.0_dp))
897 CALL section_add_keyword(section, keyword)
898 CALL keyword_release(keyword)
899
900 CALL cp_print_key_section_create(print_key, __location__, "program_run_info", &
901 description="Controls the printing of basic information during the run", &
902 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
903
904 CALL keyword_create(keyword, __location__, name="CONDITION_NUMBER", &
905 description="Prints information regarding the condition numbers of the A matrix (to be inverted)", &
906 usage="CONDITION_NUMBER <LOGICAL>", &
907 default_l_val=.false., lone_keyword_l_val=.true.)
908 CALL section_add_keyword(print_key, keyword)
909 CALL keyword_release(keyword)
910
911 CALL section_add_subsection(section, print_key)
912 CALL section_release(print_key)
913
914 END SUBROUTINE create_density_fitting_section
915
916! **************************************************************************************************
917!> \brief creates the input section for the relativistic part
918!> \param section the section to create
919!> \author jens
920! **************************************************************************************************
921 SUBROUTINE create_relativistic_section(section)
922 TYPE(section_type), POINTER :: section
923
924 TYPE(keyword_type), POINTER :: keyword
925
926 cpassert(.NOT. ASSOCIATED(section))
927 CALL section_create(section, __location__, name="relativistic", &
928 description="parameters needed and setup for relativistic calculations", &
929 n_keywords=5, n_subsections=0, repeats=.false.)
930
931 NULLIFY (keyword)
932
933 CALL keyword_create(keyword, __location__, name="method", &
934 description="type of relativistic correction used", &
935 usage="method (NONE|DKH|ZORA)", default_i_val=rel_none, &
936 enum_c_vals=s2a("NONE", "DKH", "ZORA"), &
937 enum_i_vals=[rel_none, rel_dkh, rel_zora], &
938 enum_desc=s2a("Use no relativistic correction", &
939 "Use Douglas-Kroll-Hess method", &
940 "Use ZORA method"))
941 CALL section_add_keyword(section, keyword)
942 CALL keyword_release(keyword)
943
944 CALL keyword_create(keyword, __location__, name="DKH_order", &
945 description="The order of the DKH transformation ", &
946 usage="DKH_order 2", default_i_val=2)
947 CALL section_add_keyword(section, keyword)
948 CALL keyword_release(keyword)
949
950 CALL keyword_create(keyword, __location__, name="ZORA_type", &
951 description="Type of ZORA method to be used", &
952 usage="ZORA_type scMP", default_i_val=rel_zora_full, &
953 enum_c_vals=s2a("FULL", "MP", "scMP"), &
954 enum_desc=s2a("Full ZORA method (not implemented)", &
955 "ZORA with atomic model potential", &
956 "Scaled ZORA with atomic model potential"), &
957 enum_i_vals=[rel_zora_full, rel_zora_mp, rel_sczora_mp])
958 CALL section_add_keyword(section, keyword)
959 CALL keyword_release(keyword)
960
961 CALL keyword_create(keyword, __location__, name="transformation", &
962 description="Type of DKH transformation", &
963 usage="transformation (FULL|MOLECULE|ATOM)", default_i_val=rel_trans_atom, &
964 enum_c_vals=s2a("FULL", "MOLECULE", "ATOM"), &
965 enum_i_vals=[rel_trans_full, rel_trans_molecule, rel_trans_atom], &
966 enum_desc=s2a("Use full matrix transformation", &
967 "Use transformation blocked by molecule", &
968 "Use atomic blocks"))
969 CALL section_add_keyword(section, keyword)
970 CALL keyword_release(keyword)
971
972 CALL keyword_create(keyword, __location__, name="z_cutoff", &
973 description="The minimal atomic number considered for atom transformation", &
974 usage="z_cutoff 50", default_i_val=1)
975 CALL section_add_keyword(section, keyword)
976 CALL keyword_release(keyword)
977
978 CALL keyword_create(keyword, __location__, name="potential", &
979 description="External potential used in DKH transformation, full 1/r or erfc(r)/r", &
980 usage="POTENTIAL {FULL,ERFC}", default_i_val=rel_pot_erfc, &
981 enum_c_vals=s2a("FULL", "ERFC"), &
982 enum_i_vals=[rel_pot_full, rel_pot_erfc])
983 CALL section_add_keyword(section, keyword)
984 CALL keyword_release(keyword)
985
986 END SUBROUTINE create_relativistic_section
987
988! **************************************************************************************************
989!> \brief creates the KG section
990!> \param section ...
991!> \author Martin Haeufel [2012.07]
992! **************************************************************************************************
993 SUBROUTINE create_kg_section(section)
994 TYPE(section_type), POINTER :: section
995
996 TYPE(keyword_type), POINTER :: keyword
997 TYPE(section_type), POINTER :: print_key, subsection
998
999 cpassert(.NOT. ASSOCIATED(section))
1000 CALL section_create(section, __location__, name="KG_METHOD", &
1001 description="Specifies the parameters for a Kim-Gordon-like partitioning"// &
1002 " into molecular subunits", &
1003 n_keywords=0, n_subsections=1, repeats=.false., &
1004 citations=[iannuzzi2006, brelaz1979, andermatt2016])
1005
1006 NULLIFY (keyword, subsection, print_key)
1007
1008 ! add a XC section
1009 CALL create_xc_section(subsection)
1010 CALL section_add_subsection(section, subsection)
1011 CALL section_release(subsection)
1012
1013 ! add LRI section
1014 CALL create_lrigpw_section(subsection)
1015 CALL section_add_subsection(section, subsection)
1016 CALL section_release(subsection)
1017
1018 CALL keyword_create(keyword, __location__, name="COLORING_METHOD", &
1019 description="Which algorithm to use for coloring.", &
1020 usage="COLORING_METHOD GREEDY", &
1021 default_i_val=kg_color_dsatur, &
1022 enum_c_vals=s2a("DSATUR", "GREEDY"), &
1023 enum_desc=s2a("Maximum degree of saturation, relatively accurate", &
1024 "Greedy, fast coloring, less accurate"), &
1025 enum_i_vals=[kg_color_dsatur, kg_color_greedy])
1026 CALL section_add_keyword(section, keyword)
1027 CALL keyword_release(keyword)
1028
1029 CALL keyword_create(keyword, __location__, name="TNADD_METHOD", &
1030 description="Algorithm to use for the calculation of the nonadditive kinetic energy.", &
1031 usage="TNADD_METHOD ATOMIC", &
1032 default_i_val=kg_tnadd_embed, &
1033 enum_c_vals=s2a("EMBEDDING", "RI_EMBEDDING", "ATOMIC", "NONE"), &
1034 enum_desc=s2a("Use full embedding potential (see Iannuzzi et al)", &
1035 "Use full embedding potential with RI density fitting", &
1036 "Use sum of atomic model potentials", &
1037 "Do not use kinetic energy embedding"), &
1038 enum_i_vals=[kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_atomic, kg_tnadd_none])
1039 CALL section_add_keyword(section, keyword)
1040 CALL keyword_release(keyword)
1041
1042 CALL keyword_create(keyword, __location__, name="INTEGRATION_GRID", &
1043 description="Grid [small,medium,large,huge]to be used for the TNADD integration.", &
1044 usage="INTEGRATION_GRID MEDIUM", &
1045 default_c_val="MEDIUM")
1046 CALL section_add_keyword(section, keyword)
1047 CALL keyword_release(keyword)
1048
1049 CALL section_create(subsection, __location__, name="PRINT", &
1050 description="Print section", &
1051 n_keywords=0, n_subsections=1, repeats=.false.)
1052
1053 CALL cp_print_key_section_create(print_key, __location__, "NEIGHBOR_LISTS", &
1054 description="Controls the printing of the neighbor lists.", &
1055 print_level=low_print_level, filename="__STD_OUT__", unit_str="angstrom")
1056
1057 CALL keyword_create(keyword, __location__, &
1058 name="SAB_ORB_FULL", &
1059 description="Activates the printing of the full orbital "// &
1060 "orbital neighbor lists.", &
1061 default_l_val=.false., &
1062 lone_keyword_l_val=.true.)
1063 CALL section_add_keyword(print_key, keyword)
1064 CALL keyword_release(keyword)
1065
1066 CALL keyword_create(keyword, __location__, &
1067 name="SAB_ORB_MOLECULAR", &
1068 description="Activates the printing of the orbital "// &
1069 "orbital neighbor lists for molecular subsets.", &
1070 default_l_val=.false., &
1071 lone_keyword_l_val=.true.)
1072 CALL section_add_keyword(print_key, keyword)
1073 CALL keyword_release(keyword)
1074
1075 CALL keyword_create(keyword, __location__, &
1076 name="SAC_KIN", &
1077 description="Activates the printing of the orbital "// &
1078 "atomic potential neighbor list.", &
1079 default_l_val=.false., &
1080 lone_keyword_l_val=.true.)
1081 CALL section_add_keyword(print_key, keyword)
1082 CALL keyword_release(keyword)
1083
1084 CALL section_add_subsection(subsection, print_key)
1085 CALL section_release(print_key)
1086
1087 CALL section_add_subsection(section, subsection)
1088 CALL section_release(subsection)
1089
1090 END SUBROUTINE create_kg_section
1091
1092! **************************************************************************************************
1093!> \brief Create the BSSE section for counterpoise correction
1094!> \param section the section to create
1095!> \author teo
1096! **************************************************************************************************
1097 SUBROUTINE create_bsse_section(section)
1098 TYPE(section_type), POINTER :: section
1099
1100 TYPE(keyword_type), POINTER :: keyword
1101 TYPE(section_type), POINTER :: subsection
1102
1103 cpassert(.NOT. ASSOCIATED(section))
1104 CALL section_create(section, __location__, name="BSSE", &
1105 description="This section is used to set up the BSSE calculation. "// &
1106 "It also requires that for each atomic kind X a kind X_ghost is present, "// &
1107 "with the GHOST keyword specified, in addition to the other required fields.", &
1108 n_keywords=3, n_subsections=1, repeats=.false.)
1109
1110 NULLIFY (keyword, subsection)
1111 ! FRAGMENT SECTION
1112 CALL section_create(subsection, __location__, name="FRAGMENT", &
1113 description="Specify the atom number belonging to this fragment.", &
1114 n_keywords=2, n_subsections=0, repeats=.true.)
1115
1116 CALL keyword_create(keyword, __location__, name="LIST", &
1117 description="Specifies a list of atoms.", &
1118 usage="LIST {integer} {integer} .. {integer}", &
1119 repeats=.true., n_var=-1, type_of_var=integer_t)
1120 CALL section_add_keyword(subsection, keyword)
1121 CALL keyword_release(keyword)
1122
1123 CALL section_add_subsection(section, subsection)
1124 CALL section_release(subsection)
1125
1126 ! CONFIGURATION SECTION
1127 CALL section_create(subsection, __location__, name="CONFIGURATION", &
1128 description="Specify additional parameters for the combinatorial configurations. "// &
1129 "Use this section to manually specify charge and multiplicity of the fragments "// &
1130 "and their combinations.", &
1131 n_keywords=2, n_subsections=0, repeats=.true.)
1132
1133 CALL keyword_create(keyword, __location__, name="GLB_CONF", &
1134 description="Specifies the global configuration using 1 or 0 for each fragment. "// &
1135 "1 specifies the respective fragment as used, 0 as unused.", &
1136 usage="GLB_CONF {integer} {integer} .. {integer}", &
1137 n_var=-1, type_of_var=integer_t)
1138 CALL section_add_keyword(subsection, keyword)
1139 CALL keyword_release(keyword)
1140
1141 CALL keyword_create(keyword, __location__, name="SUB_CONF", &
1142 description="Specifies the subconfiguration using 1 or 0 belonging to the global configuration. "// &
1143 "1 specifies the respective fragment as real, 0 as ghost.", &
1144 usage="SUB_CONF {integer} {integer} .. {integer}", &
1145 n_var=-1, type_of_var=integer_t)
1146 CALL section_add_keyword(subsection, keyword)
1147 CALL keyword_release(keyword)
1148
1149 CALL keyword_create(keyword, __location__, &
1150 name="MULTIPLICITY", &
1151 variants=["MULTIP"], &
1152 description="Specify for each fragment the multiplicity. Two times the total spin plus one. "// &
1153 "Specify 3 for a triplet, 4 for a quartet,and so on. Default is 1 (singlet) for an "// &
1154 "even number and 2 (doublet) for an odd number of electrons.", &
1155 usage="MULTIPLICITY 3", &
1156 default_i_val=0) ! this default value is just a flag to get the above
1157 CALL section_add_keyword(subsection, keyword)
1158 CALL keyword_release(keyword)
1159
1160 CALL keyword_create(keyword, __location__, name="CHARGE", &
1161 description="The total charge for each fragment.", &
1162 usage="CHARGE -1", &
1163 default_i_val=0)
1164 CALL section_add_keyword(subsection, keyword)
1165 CALL keyword_release(keyword)
1166 CALL section_add_subsection(section, subsection)
1167 CALL section_release(subsection)
1168
1169 CALL section_create(subsection, __location__, name="FRAGMENT_ENERGIES", &
1170 description="This section contains the energies of the fragments already"// &
1171 " computed. It is useful as a summary and specifically for restarting BSSE runs.", &
1172 n_keywords=2, n_subsections=0, repeats=.true.)
1173 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
1174 description="The energy computed for each fragment", repeats=.true., &
1175 usage="{REAL}", type_of_var=real_t)
1176 CALL section_add_keyword(subsection, keyword)
1177 CALL keyword_release(keyword)
1178 CALL section_add_subsection(section, subsection)
1179 CALL section_release(subsection)
1180
1181 CALL create_print_bsse_section(subsection)
1182 CALL section_add_subsection(section, subsection)
1183 CALL section_release(subsection)
1184
1185 END SUBROUTINE create_bsse_section
1186
1187! **************************************************************************************************
1188!> \brief Create the print bsse section
1189!> \param section the section to create
1190!> \author teo
1191! **************************************************************************************************
1192 SUBROUTINE create_print_bsse_section(section)
1193 TYPE(section_type), POINTER :: section
1194
1195 TYPE(section_type), POINTER :: print_key
1196
1197 cpassert(.NOT. ASSOCIATED(section))
1198 CALL section_create(section, __location__, name="print", &
1199 description="Section of possible print options in BSSE code.", &
1200 n_keywords=0, n_subsections=1, repeats=.false.)
1201
1202 NULLIFY (print_key)
1203 CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_RUN_INFO", &
1204 description="Controls the printing of information regarding the run.", &
1205 print_level=low_print_level, filename="__STD_OUT__")
1206 CALL section_add_subsection(section, print_key)
1207 CALL section_release(print_key)
1208
1209 CALL cp_print_key_section_create(print_key, __location__, "RESTART", &
1210 description="Controls the dumping of the restart file during BSSE runs. "// &
1211 "By default the restart is updated after each configuration calculation is "// &
1212 "completed.", &
1213 print_level=silent_print_level, common_iter_levels=0, &
1214 add_last=add_last_numeric, filename="")
1215 CALL section_add_subsection(section, print_key)
1216 CALL section_release(print_key)
1217
1218 END SUBROUTINE create_print_bsse_section
1219
1220! **************************************************************************************************
1221!> \brief input section for optional parameters for RIGPW
1222!> \param section the section to create
1223!> \author JGH [06.2017]
1224! **************************************************************************************************
1225 SUBROUTINE create_rigpw_section(section)
1226 TYPE(section_type), POINTER :: section
1227
1228 cpassert(.NOT. ASSOCIATED(section))
1229 CALL section_create(section, __location__, name="RIGPW", &
1230 description="This section specifies optional parameters for RIGPW.", &
1231 n_keywords=1, n_subsections=0, repeats=.false.)
1232
1233! CALL keyword_create(keyword, __LOCATION__, name="RI_OVERLAP_MATRIX", &
1234! description="Specifies whether to calculate the inverse or the "// &
1235! "pseudoinverse of the overlap matrix of the auxiliary "// &
1236! "basis set. Calculating the pseudoinverse is necessary "// &
1237! "for very large auxiliary basis sets, but more expensive. "// &
1238! "Using the pseudoinverse, consistent forces are not "// &
1239! "guaranteed yet.", &
1240! usage="RI_OVERLAP_MATRIX INVERSE", &
1241! enum_c_vals=s2a("INVERSE", "PSEUDO_INVERSE_SVD", "PSEUDO_INVERSE_DIAG", &
1242! "AUTOSELECT"), &
1243! enum_desc=s2a("Calculate inverse of the overlap matrix.", &
1244! "Calculate the pseuodinverse of the overlap matrix "// &
1245! "using singular value decomposition.", &
1246! "Calculate the pseudoinverse of the overlap matrix "// &
1247! "by prior diagonalization.", &
1248! "Choose automatically for each pair whether to "// &
1249! "calculate the inverse or pseudoinverse based on the "// &
1250! "condition number of the overlap matrix for each pair. "// &
1251! "Calculating the pseudoinverse is much more expensive."), &
1252! enum_i_vals=(/do_lri_inv, do_lri_pseudoinv_svd, &
1253! do_lri_pseudoinv_diag, do_lri_inv_auto/), &
1254! default_i_val=do_lri_inv)
1255! CALL section_add_keyword(section, keyword)
1256! CALL keyword_release(keyword)
1257
1258 END SUBROUTINE create_rigpw_section
1259
1260! **************************************************************************************************
1261!> \brief creates the multigrid
1262!> \param section input section to create
1263!> \param create_subsections indicates whether or not subsections INTERPOLATOR and RS_GRID
1264!> should be created
1265!> \author fawzi
1266! **************************************************************************************************
1267 SUBROUTINE create_mgrid_section(section, create_subsections)
1268 TYPE(section_type), POINTER :: section
1269 LOGICAL, INTENT(in) :: create_subsections
1270
1271 TYPE(keyword_type), POINTER :: keyword
1272 TYPE(section_type), POINTER :: subsection
1273
1274 cpassert(.NOT. ASSOCIATED(section))
1275 CALL section_create(section, __location__, name="mgrid", &
1276 description="Controls the multigrid used by GPW/GAPW to represent densities, "// &
1277 "potentials, and Gaussian products on real-space grids.", &
1278 n_keywords=5, n_subsections=1, repeats=.false.)
1279 NULLIFY (keyword)
1280 CALL keyword_create(keyword, __location__, name="NGRIDS", &
1281 description="Number of multigrid levels. Smooth Gaussian products can be mapped to "// &
1282 "coarser levels, while sharper products require finer levels.", &
1283 usage="ngrids 1", default_i_val=4)
1284 CALL section_add_keyword(section, keyword)
1285 CALL keyword_release(keyword)
1286
1287 CALL keyword_create(keyword, __location__, name="cutoff", &
1288 description= &
1289 "Plane-wave cutoff of the finest real-space grid level. "// &
1290 "Increasing this value improves the grid representation, but it is "// &
1291 "not a substitute for converging the Gaussian basis set. "// &
1292 "Default value for SE or DFTB calculation is 1.0 [Ry].", &
1293 usage="cutoff 300", &
1294 default_r_val=cp_unit_to_cp2k(value=280.0_dp, unit_str="Ry"), &
1295 n_var=1, unit_str="Ry")
1296 CALL section_add_keyword(section, keyword)
1297 CALL keyword_release(keyword)
1298
1299 CALL keyword_create(keyword, __location__, name="progression_factor", &
1300 description="Factor used to derive the cutoff of coarser multigrid levels when "// &
1301 "they are not given explicitly.", &
1302 usage="progression_factor <integer>", default_r_val=3._dp)
1303 CALL section_add_keyword(section, keyword)
1304 CALL keyword_release(keyword)
1305
1306 CALL keyword_create(keyword, __location__, name="commensurate", &
1307 description="If the grids should be commensurate. If true overrides "// &
1308 "the progression factor and the cutoffs of the sub grids", &
1309 usage="commensurate", default_l_val=.false., &
1310 lone_keyword_l_val=.true.)
1311 CALL section_add_keyword(section, keyword)
1312 CALL keyword_release(keyword)
1313
1314 CALL keyword_create(keyword, __location__, name="realspace", &
1315 description="If both rho and rho_gspace are needed ", &
1316 usage="realspace", default_l_val=.false., &
1317 lone_keyword_l_val=.true.)
1318 CALL section_add_keyword(section, keyword)
1319 CALL keyword_release(keyword)
1320
1321 CALL keyword_create(keyword, __location__, name="REL_CUTOFF", &
1322 variants=["RELATIVE_CUTOFF"], &
1323 description="Controls to which multigrid level a Gaussian product is mapped. "// &
1324 "It is the reference cutoff for a Gaussian with exponent alpha=1. Larger values "// &
1325 "keep more Gaussian products on finer grids and can be important for accurate "// &
1326 "energies, forces, stress tensors, and variable-cell simulations.", &
1327 usage="RELATIVE_CUTOFF real", default_r_val=20.0_dp, &
1328 unit_str="Ry")
1329 CALL section_add_keyword(section, keyword)
1330 CALL keyword_release(keyword)
1331
1332 CALL keyword_create(keyword, __location__, name="MULTIGRID_SET", &
1333 description="Activate a manual setting of the multigrids", &
1334 usage="MULTIGRID_SET", default_l_val=.false.)
1335 CALL section_add_keyword(section, keyword)
1336 CALL keyword_release(keyword)
1337
1338 CALL keyword_create(keyword, __location__, &
1339 name="SKIP_LOAD_BALANCE_DISTRIBUTED", &
1340 description="Skips load balancing on distributed multigrids. "// &
1341 "Memory usage is O(p) so may be used "// &
1342 "for all but the very largest runs.", &
1343 usage="SKIP_LOAD_BALANCE_DISTRIBUTED", &
1344 default_l_val=.false., &
1345 lone_keyword_l_val=.true.)
1346! CALL keyword_create(keyword, __LOCATION__, name="SKIP_LOAD_BALANCE_DISTRIBUTED",&
1347! description="Skip load balancing on distributed multigrids, which might be memory intensive."//&
1348! "If not explicitly specified, runs using more than 1024 MPI tasks will default to .TRUE.",&
1349! usage="SKIP_LOAD_BALANCE_DISTRIBUTED", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1350
1351 CALL section_add_keyword(section, keyword)
1352 CALL keyword_release(keyword)
1353
1354 CALL keyword_create(keyword, __location__, name="MULTIGRID_CUTOFF", &
1355 variants=["CUTOFF_LIST"], &
1356 description="List of cutoff values to set up multigrids manually", &
1357 usage="MULTIGRID_CUTOFF 200.0 100.0 ", &
1358 n_var=-1, &
1359 type_of_var=real_t, &
1360 unit_str="Ry")
1361 CALL section_add_keyword(section, keyword)
1362 CALL keyword_release(keyword)
1363
1364 IF (create_subsections) THEN
1365 NULLIFY (subsection)
1366 CALL create_rsgrid_section(subsection)
1367 CALL section_add_subsection(section, subsection)
1368 CALL section_release(subsection)
1369
1370 NULLIFY (subsection)
1371 CALL create_interp_section(subsection)
1372 CALL section_add_subsection(section, subsection)
1373 CALL section_release(subsection)
1374 END IF
1375 END SUBROUTINE create_mgrid_section
1376
1377! **************************************************************************************************
1378!> \brief creates the interpolation section
1379!> \param section ...
1380!> \author tlaino
1381! **************************************************************************************************
1382 SUBROUTINE create_interp_section(section)
1383 TYPE(section_type), POINTER :: section
1384
1385 TYPE(keyword_type), POINTER :: keyword
1386 TYPE(section_type), POINTER :: print_key
1387
1388 cpassert(.NOT. ASSOCIATED(section))
1389 CALL section_create(section, __location__, name="interpolator", &
1390 description="kind of interpolation used between the multigrids", &
1391 n_keywords=5, n_subsections=0, repeats=.false.)
1392
1393 NULLIFY (keyword, print_key)
1394
1395 CALL keyword_create(keyword, __location__, name="kind", &
1396 description="the interpolator to use", &
1397 usage="kind spline3", &
1398 default_i_val=pw_interp, &
1399 enum_c_vals=s2a("pw", "spline3_nopbc", "spline3"), &
1400 enum_i_vals=[pw_interp, &
1401 spline3_nopbc_interp, spline3_pbc_interp])
1402 CALL section_add_keyword(section, keyword)
1403 CALL keyword_release(keyword)
1404
1405 CALL keyword_create(keyword, __location__, name="safe_computation", &
1406 description="if a non unrolled calculation is to be performed in parallel", &
1407 usage="safe_computation OFF", &
1408 default_l_val=.false., &
1409 lone_keyword_l_val=.true.)
1410 CALL section_add_keyword(section, keyword)
1411 CALL keyword_release(keyword)
1412
1413 CALL keyword_create(keyword, __location__, name="aint_precond", &
1414 description="the approximate inverse to use to get the starting point"// &
1415 " for the linear solver of the spline3 methods", &
1416 usage="aint_precond copy", &
1417 default_i_val=precond_spl3_aint, &
1418 enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_aint2", &
1419 "spl3_nopbc_precond1", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
1420 enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_aint2, &
1421 precond_spl3_1, precond_spl3_2, precond_spl3_3])
1422 CALL section_add_keyword(section, keyword)
1423 CALL keyword_release(keyword)
1424
1425 CALL keyword_create(keyword, __location__, name="precond", &
1426 description="The preconditioner used"// &
1427 " for the linear solver of the spline3 methods", &
1428 usage="PRECOND copy", &
1429 default_i_val=precond_spl3_3, &
1430 enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_aint2", &
1431 "spl3_nopbc_precond1", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
1432 enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_aint2, &
1433 precond_spl3_1, precond_spl3_2, precond_spl3_3])
1434 CALL section_add_keyword(section, keyword)
1435 CALL keyword_release(keyword)
1436
1437 CALL keyword_create(keyword, __location__, name="eps_x", &
1438 description="accuracy on the solution for spline3 the interpolators", &
1439 usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
1440 CALL section_add_keyword(section, keyword)
1441 CALL keyword_release(keyword)
1442
1443 CALL keyword_create(keyword, __location__, name="eps_r", &
1444 description="accuracy on the residual for spline3 the interpolators", &
1445 usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
1446 CALL section_add_keyword(section, keyword)
1447 CALL keyword_release(keyword)
1448
1449 CALL keyword_create(keyword, __location__, name="max_iter", &
1450 variants=['maxiter'], &
1451 description="the maximum number of iterations", &
1452 usage="max_iter 200", default_i_val=100)
1453 CALL section_add_keyword(section, keyword)
1454 CALL keyword_release(keyword)
1455
1456 NULLIFY (print_key)
1457 CALL cp_print_key_section_create(print_key, __location__, "conv_info", &
1458 description="if convergence information about the linear solver"// &
1459 " of the spline methods should be printed", &
1460 print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), &
1461 each_iter_values=[10], filename="__STD_OUT__", &
1462 add_last=add_last_numeric)
1463 CALL section_add_subsection(section, print_key)
1464 CALL section_release(print_key)
1465
1466 END SUBROUTINE create_interp_section
1467
1468! **************************************************************************************************
1469!> \brief creates the sic (self interaction correction) section
1470!> \param section ...
1471!> \author fawzi
1472! **************************************************************************************************
1473 SUBROUTINE create_sic_section(section)
1474 TYPE(section_type), POINTER :: section
1475
1476 TYPE(keyword_type), POINTER :: keyword
1477
1478 cpassert(.NOT. ASSOCIATED(section))
1479 CALL section_create(section, __location__, name="sic", &
1480 description="parameters for the self interaction correction", &
1481 n_keywords=6, n_subsections=0, repeats=.false., &
1482 citations=[vandevondele2005b, perdew1981, avezac2005])
1483
1484 NULLIFY (keyword)
1485
1486 CALL keyword_create(keyword, __location__, name="SIC_SCALING_A", &
1487 description="Scaling of the coulomb term in sic [experimental]", &
1488 usage="SIC_SCALING_A 0.5", &
1489 citations=[vandevondele2005b], &
1490 default_r_val=1.0_dp)
1491 CALL section_add_keyword(section, keyword)
1492 CALL keyword_release(keyword)
1493
1494 CALL keyword_create(keyword, __location__, name="SIC_SCALING_B", &
1495 description="Scaling of the xc term in sic [experimental]", &
1496 usage="SIC_SCALING_B 0.5", &
1497 citations=[vandevondele2005b], &
1498 default_r_val=1.0_dp)
1499 CALL section_add_keyword(section, keyword)
1500 CALL keyword_release(keyword)
1501
1502 CALL keyword_create(keyword, __location__, name="SIC_METHOD", &
1503 description="Method used to remove the self interaction", &
1504 usage="SIC_METHOD MAURI_US", &
1505 default_i_val=sic_none, &
1506 enum_c_vals=s2a("NONE", "MAURI_US", "MAURI_SPZ", "AD", "EXPLICIT_ORBITALS"), &
1507 enum_i_vals=[sic_none, sic_mauri_us, sic_mauri_spz, sic_ad, sic_eo], &
1508 enum_desc=s2a("Do not apply a sic correction", &
1509 "Employ a (scaled) correction proposed by Mauri and co-workers"// &
1510 " on the spin density / doublet unpaired orbital", &
1511 "Employ a (scaled) Perdew-Zunger expression"// &
1512 " on the spin density / doublet unpaired orbital", &
1513 "The average density correction", &
1514 "(scaled) Perdew-Zunger correction explicitly on a set of orbitals."), &
1515 citations=[vandevondele2005b, perdew1981, avezac2005])
1516 CALL section_add_keyword(section, keyword)
1517 CALL keyword_release(keyword)
1518
1519 CALL keyword_create(keyword, __location__, name="ORBITAL_SET", &
1520 description="Type of orbitals treated with the SIC", &
1521 usage="ORBITAL_SET ALL", &
1522 default_i_val=sic_list_unpaired, &
1523 enum_c_vals=s2a("UNPAIRED", "ALL"), &
1524 enum_desc=s2a("correction for the unpaired orbitals only, requires a restricted open shell calculation", &
1525 "correction for all orbitals, requires a LSD or ROKS calculation"), &
1526 enum_i_vals=[sic_list_unpaired, sic_list_all])
1527 CALL section_add_keyword(section, keyword)
1528 CALL keyword_release(keyword)
1529
1530 END SUBROUTINE create_sic_section
1531
1532! **************************************************************************************************
1533!> \brief creates the low spin roks section
1534!> \param section ...
1535!> \author Joost VandeVondele
1536! **************************************************************************************************
1537 SUBROUTINE create_low_spin_roks_section(section)
1538 TYPE(section_type), POINTER :: section
1539
1540 TYPE(keyword_type), POINTER :: keyword
1541
1542 cpassert(.NOT. ASSOCIATED(section))
1543 CALL section_create(section, __location__, name="LOW_SPIN_ROKS", &
1544 description="Specify the details of the low spin ROKS method. "// &
1545 "In particular, one can specify various terms added to the energy of the high spin roks configuration"// &
1546 " with a energy scaling factor, and a prescription of the spin state.", &
1547 n_keywords=6, n_subsections=0, repeats=.false.)
1548
1549 NULLIFY (keyword)
1550 CALL keyword_create(keyword, __location__, name="ENERGY_SCALING", &
1551 description="The scaling factors for each term added to the total energy. "// &
1552 "This list should contain one number for each term added to the total energy.", &
1553 usage="ENERGY_SCALING 1.0 -1.0 ", &
1554 n_var=-1, type_of_var=real_t, repeats=.false.)
1555 CALL section_add_keyword(section, keyword)
1556 CALL keyword_release(keyword)
1557 CALL keyword_create( &
1558 keyword, __location__, name="SPIN_CONFIGURATION", &
1559 description="For each singly occupied orbital, specify if this should be an alpha (=1) or a beta (=2) orbital. "// &
1560 "This keyword should be repeated, each repetition corresponding to an additional term.", &
1561 usage="SPIN_CONFIGURATION 1 2", &
1562 n_var=-1, type_of_var=integer_t, repeats=.true.)
1563 CALL section_add_keyword(section, keyword)
1564 CALL keyword_release(keyword)
1565
1566 END SUBROUTINE create_low_spin_roks_section
1567
1568! **************************************************************************************************
1569!> \brief ...
1570!> \param section ...
1571! **************************************************************************************************
1572 SUBROUTINE create_rtp_section(section)
1573 TYPE(section_type), POINTER :: section
1574
1575 TYPE(keyword_type), POINTER :: keyword
1576 TYPE(section_type), POINTER :: print_key, print_section, subsection
1577
1578 NULLIFY (keyword)
1579 cpassert(.NOT. ASSOCIATED(section))
1580 CALL section_create(section, __location__, name="REAL_TIME_PROPAGATION", &
1581 description="Parameters needed to set up the real time propagation"// &
1582 " for the electron dynamics. This currently works only in the NVE ensemble.", &
1583 n_keywords=4, n_subsections=4, repeats=.false., &
1584 citations=[kunert2003, andermatt2016])
1585
1586 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
1587 description="Maximal number of iterations for the self consistent propagator loop.", &
1588 usage="MAX_ITER 10", &
1589 default_i_val=10)
1590 CALL section_add_keyword(section, keyword)
1591 CALL keyword_release(keyword)
1592
1593 CALL keyword_create(keyword, __location__, name="EPS_ITER", &
1594 description="Convergence criterion for the self consistent propagator loop.", &
1595 usage="EPS_ITER 1.0E-5", &
1596 default_r_val=1.0e-7_dp)
1597 CALL section_add_keyword(section, keyword)
1598 CALL keyword_release(keyword)
1599
1600 CALL keyword_create(keyword, __location__, name="ASPC_ORDER", &
1601 description="Speciefies how many steps will be used for extrapolation. "// &
1602 "One will be always used which is means X(t+dt)=X(t)", &
1603 usage="ASPC_ORDER 3", &
1604 default_i_val=3)
1605 CALL section_add_keyword(section, keyword)
1606 CALL keyword_release(keyword)
1607
1608 CALL keyword_create(keyword, __location__, name="MAT_EXP", &
1609 description="Which method should be used to calculate the exponential"// &
1610 " in the propagator. It is recommended to use BCH when employing density_propagation "// &
1611 "and ARNOLDI otherwise.", &
1612 usage="MAT_EXP TAYLOR", default_i_val=do_arnoldi, &
1613 enum_c_vals=s2a("TAYLOR", "PADE", "ARNOLDI", "BCH", "EXACT"), &
1614 enum_i_vals=[do_taylor, do_pade, do_arnoldi, do_bch, do_exact], &
1615 enum_desc=s2a("exponential is evaluated using scaling and squaring in combination"// &
1616 " with a taylor expansion of the exponential.", &
1617 "uses scaling and squaring together with the pade approximation", &
1618 "uses arnoldi subspace algorithm to compute exp(H)*MO directly, can't be used in "// &
1619 "combination with Crank Nicholson or density propagation", &
1620 "Uses a Baker-Campbell-Hausdorff expansion to propagate the density matrix,"// &
1621 " only works for density propagation", &
1622 "Uses diagonalisation of the exponent matrices to determine the "// &
1623 "matrix exponential exactly. Only implemented for GWBSE."))
1624 CALL section_add_keyword(section, keyword)
1625 CALL keyword_release(keyword)
1626
1627 CALL keyword_create(keyword, __location__, name="DENSITY_PROPAGATION", &
1628 description="The density matrix is propagated instead of the molecular orbitals. "// &
1629 "This can allow a linear scaling simulation. The density matrix is filtered with "// &
1630 "the threshold based on the EPS_FILTER keyword from the LS_SCF section", &
1631 usage="DENSITY_PROPAGATION .TRUE.", &
1632 default_l_val=.false., lone_keyword_l_val=.true.)
1633 CALL section_add_keyword(section, keyword)
1634 CALL keyword_release(keyword)
1635
1636 CALL keyword_create(keyword, __location__, name="SC_CHECK_START", &
1637 description="Speciefies how many iteration steps will be done without "// &
1638 "a check for self consistency. Can save some time in big calculations.", &
1639 usage="SC_CHECK_START 3", &
1640 default_i_val=0)
1641 CALL section_add_keyword(section, keyword)
1642 CALL keyword_release(keyword)
1643
1644 CALL keyword_create(keyword, __location__, name="EXP_ACCURACY", &
1645 description="Accuracy for the taylor and pade approximation. "// &
1646 "This is only an upper bound bound since the norm used for the guess "// &
1647 "is an upper bound for the needed one.", &
1648 usage="EXP_ACCURACY 1.0E-6", &
1649 default_r_val=1.0e-9_dp)
1650 CALL section_add_keyword(section, keyword)
1651 CALL keyword_release(keyword)
1652
1653 CALL keyword_create(keyword, __location__, name="PROPAGATOR", &
1654 description="Which propagator should be used for the orbitals", &
1655 usage="PROPAGATOR ETRS", default_i_val=do_etrs, &
1656 enum_c_vals=s2a("ETRS", "CN", "EM"), &
1657 enum_i_vals=[do_etrs, do_cn, do_em], &
1658 enum_desc=s2a("enforced time reversible symmetry", &
1659 "Crank Nicholson propagator", &
1660 "Exponential midpoint propagator"))
1661 CALL section_add_keyword(section, keyword)
1662 CALL keyword_release(keyword)
1663
1664 CALL keyword_create(keyword, __location__, name="INITIAL_WFN", &
1665 description="Controls the initial WFN used for propagation. "// &
1666 "Note that some energy contributions may not be "// &
1667 "initialized in the restart cases, for instance "// &
1668 "electronic entropy energy in the case of smearing.", &
1669 usage="INITIAL_WFN SCF_WFN", default_i_val=use_scf_wfn, &
1670 enum_c_vals=s2a("SCF_WFN", "RESTART_WFN", "RT_RESTART"), &
1671 enum_i_vals=[use_scf_wfn, use_restart_wfn, use_rt_restart], &
1672 enum_desc=s2a("An SCF run is performed to get the initial state.", &
1673 "A wavefunction from a previous SCF is propagated. Especially useful,"// &
1674 " if electronic constraints or restraints are used in the previous calculation, "// &
1675 "since these do not work in the rtp scheme.", &
1676 "use the wavefunction of a real time propagation/ehrenfest run"))
1677 CALL section_add_keyword(section, keyword)
1678 CALL keyword_release(keyword)
1679
1680 CALL keyword_create(keyword, __location__, name="APPLY_WFN_MIX_INIT_RESTART", &
1681 description="If set to True and in the case of INITIAL_WFN=RESTART_WFN, call the "// &
1682 "DFT%PRINT%WFN_MIX section to mix the read initial wfn. The starting wave-function of the "// &
1683 "RTP will be the mixed one. Setting this to True without a defined WFN_MIX section will "// &
1684 "not do anything as defining a WFN_MIX section without this keyword for RTP run with "// &
1685 "INITIAL_WFN=RESTART_WFN. Note that if INITIAL_WFN=SCF_WFN, this keyword is not needed to "// &
1686 "apply the mixing defined in the WFN_MIX section. Default is False.", &
1687 usage="APPLY_WFN_MIX_INIT_RESTART", &
1688 default_l_val=.false., lone_keyword_l_val=.true.)
1689 CALL section_add_keyword(section, keyword)
1690 CALL keyword_release(keyword)
1691
1692 CALL keyword_create(keyword, __location__, name="APPLY_DELTA_PULSE", &
1693 description="Applies a delta kick to the initial wfn (only RTP for now - the EMD"// &
1694 " case is not yet implemented). Only work for INITIAL_WFN=SCF_WFN", &
1695 usage="APPLY_DELTA_PULSE", &
1696 default_l_val=.false., lone_keyword_l_val=.true.)
1697 CALL section_add_keyword(section, keyword)
1698 CALL keyword_release(keyword)
1699
1700 CALL keyword_create(keyword, __location__, name="APPLY_DELTA_PULSE_MAG", &
1701 description="Applies a magnetic delta kick to the initial wfn (only RTP for now - the EMD"// &
1702 " case is not yet implemented). Only work for INITIAL_WFN=SCF_WFN", &
1703 usage="APPLY_DELTA_PULSE_MAG", &
1704 default_l_val=.false., lone_keyword_l_val=.true.)
1705 CALL section_add_keyword(section, keyword)
1706 CALL keyword_release(keyword)
1707
1708 CALL keyword_create(keyword, __location__, name="VELOCITY_GAUGE", &
1709 description="Perform propagation in the velocity gauge using the explicit vector potential"// &
1710 " only a constant vector potential as of now (corresonding to a delta-pulse)."// &
1711 " uses DELTA_PULSE_SCALE and DELTA_PULSE_DIRECTION to define the vector potential", &
1712 usage="VELOCITY_GAUGE T", &
1713 default_l_val=.false., lone_keyword_l_val=.true.)
1714 CALL section_add_keyword(section, keyword)
1715 CALL keyword_release(keyword)
1716
1717 CALL keyword_create(keyword, __location__, name="GAUGE_ORIG", &
1718 description="Define gauge origin for magnetic perturbation", &
1719 usage="GAUGE_ORIG COM", &
1720 enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1721 enum_desc=s2a("Use Center of Mass", &
1722 "Use Center of Atomic Charges", &
1723 "Use User Defined Point (Keyword:REF_POINT)", &
1724 "Use Origin of Coordinate System"), &
1725 enum_i_vals=[use_mom_ref_com, &
1726 use_mom_ref_coac, &
1727 use_mom_ref_user, &
1728 use_mom_ref_zero], &
1729 default_i_val=use_mom_ref_com)
1730 CALL section_add_keyword(section, keyword)
1731 CALL keyword_release(keyword)
1732
1733 CALL keyword_create(keyword, __location__, name="GAUGE_ORIG_MANUAL", &
1734 description="Manually defined gauge origin for magnetic perturbation [in Bohr!]", &
1735 usage="GAUGE_ORIG_MANUAL x y z", &
1736 repeats=.false., &
1737 n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], &
1738 type_of_var=real_t, &
1739 unit_str='bohr')
1740 CALL section_add_keyword(section, keyword)
1741 CALL keyword_release(keyword)
1742
1743 CALL keyword_create(keyword, __location__, name="VG_COM_NL", &
1744 description="apply gauge transformed non-local potential term"// &
1745 " only affects VELOCITY_GAUGE=.TRUE.", &
1746 usage="VG_COM_NL T", &
1747 default_l_val=.true., lone_keyword_l_val=.true.)
1748 CALL section_add_keyword(section, keyword)
1749 CALL keyword_release(keyword)
1750
1751 CALL keyword_create(keyword, __location__, name="COM_NL", &
1752 description="Include non-local commutator for periodic delta pulse."// &
1753 " only affects PERIODIC=.TRUE.", &
1754 usage="COM_NL", &
1755 default_l_val=.true., lone_keyword_l_val=.true.)
1756 CALL section_add_keyword(section, keyword)
1757 CALL keyword_release(keyword)
1758
1759 CALL keyword_create(keyword, __location__, name="LEN_REP", &
1760 description="Use length representation delta pulse (in conjunction with PERIODIC T)."// &
1761 " This corresponds to a 1st order perturbation in the length gauge."// &
1762 " Note that this is NOT compatible with a periodic calculation!"// &
1763 " Uses the reference point defined in DFT%PRINT%MOMENTS ", &
1764 usage="LEN_REP T", &
1765 default_l_val=.false., lone_keyword_l_val=.true.)
1766 CALL section_add_keyword(section, keyword)
1767 CALL keyword_release(keyword)
1768
1769 CALL keyword_create(keyword, __location__, name="PERIODIC", &
1770 description="Apply a delta-kick that is compatible with periodic boundary conditions"// &
1771 " for any value of DELTA_PULSE_SCALE. Uses perturbation theory for the preparation of"// &
1772 " the initial wfn with the velocity operator as perturbation."// &
1773 " If LEN_REP is .FALSE. this corresponds to a first order velocity gauge."// &
1774 " Note that the pulse is only applied when INITIAL_WFN is set to SCF_WFN,"// &
1775 " and not for restarts (RT_RESTART).", &
1776 usage="PERIODIC", &
1777 default_l_val=.true., lone_keyword_l_val=.true.)
1778 CALL section_add_keyword(section, keyword)
1779 CALL keyword_release(keyword)
1780
1781 CALL keyword_create(keyword, __location__, name="LOCALIZE", &
1782 description="Localise the Molecular orbitals each n steps "// &
1783 "real-time propagated TDDFT, 0 means never localise", &
1784 usage="LOCALIZE", default_i_val=0)
1785 CALL section_add_keyword(section, keyword)
1786 CALL keyword_release(keyword)
1787
1788 CALL keyword_create(keyword, __location__, name="DELTA_PULSE_DIRECTION", &
1789 description="Direction of the applied electric field. The k vector is given as"// &
1790 " 2*Pi*[i,j,k]*inv(h_mat), which for PERIODIC .FALSE. yields exp(ikr) periodic with"// &
1791 " the unit cell, only if DELTA_PULSE_SCALE is set to unity. For an orthorhombic cell"// &
1792 " [1,0,0] yields [2*Pi/L_x,0,0]. For small cells, this results in a very large kick.", &
1793 usage="DELTA_PULSE_DIRECTION 1 1 1", n_var=3, default_i_vals=[1, 0, 0], &
1794 type_of_var=integer_t)
1795 CALL section_add_keyword(section, keyword)
1796 CALL keyword_release(keyword)
1797
1798 CALL keyword_create(keyword, __location__, name="DELTA_PULSE_SCALE", &
1799 description="Scale the k vector, which for PERIODIC .FALSE. results in exp(ikr) no"// &
1800 " longer being periodic with the unit cell. The norm of k is the strength of the"// &
1801 " applied electric field in atomic units.", &
1802 usage="DELTA_PULSE_SCALE 0.01 ", n_var=1, default_r_val=0.001_dp)
1803 CALL section_add_keyword(section, keyword)
1804 CALL keyword_release(keyword)
1805
1806 CALL keyword_create(keyword, __location__, name="HFX_BALANCE_IN_CORE", &
1807 description="If HFX is used, this keyword forces a redistribution/recalculation"// &
1808 " of the integrals, balanced with respect to the in core steps.", &
1809 usage="HFX_BALANCE_IN_CORE", &
1810 default_l_val=.false., lone_keyword_l_val=.true.)
1811 CALL section_add_keyword(section, keyword)
1812 CALL keyword_release(keyword)
1813
1814 CALL keyword_create(keyword, __location__, name="MCWEENY_MAX_ITER", &
1815 description="Determines the maximum amount of McWeeny steps used after each converged"// &
1816 " step in density propagation", &
1817 usage="MCWEENY_MAX_ITER 2", default_i_val=1)
1818 CALL section_add_keyword(section, keyword)
1819 CALL keyword_release(keyword)
1820
1821 CALL keyword_create( &
1822 keyword, __location__, name="ACCURACY_REFINEMENT", &
1823 description="If using density propagation some parts should be calculated with a higher accuracy than the rest"// &
1824 " to reduce numerical noise. This factor determines by how much the filtering threshold is"// &
1825 " reduced for these calculations.", &
1826 usage="ACCURACY_REFINEMENT", default_i_val=100)
1827 CALL section_add_keyword(section, keyword)
1828 CALL keyword_release(keyword)
1829
1830 CALL keyword_create(keyword, __location__, name="MCWEENY_EPS", &
1831 description="Threshold after which McWeeny is terminated", &
1832 usage="MCWEENY_EPS 0.00001", &
1833 default_r_val=0.0_dp)
1834 CALL section_add_keyword(section, keyword)
1835 CALL keyword_release(keyword)
1836
1837 NULLIFY (print_section)
1838 CALL section_create(print_section, __location__, name="PRINT", &
1839 description="Section of possible print options for an RTP runs", &
1840 repeats=.false.)
1841
1842 NULLIFY (print_key)
1843 CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_RUN_INFO", &
1844 description="Controls the printing within real time propagation and Eherenfest dynamics", &
1845 print_level=low_print_level, filename="__STD_OUT__")
1846 CALL section_add_subsection(print_section, print_key)
1847 CALL section_release(print_key)
1848
1849 CALL cp_print_key_section_create(print_key, __location__, "RESTART", &
1850 description="Controls the dumping of the MO restart file during rtp. "// &
1851 "By default keeps a short history of three restarts. "// &
1852 "See also RESTART_HISTORY. In density propagation this controls the printing of "// &
1853 "density matrix.", &
1854 print_level=low_print_level, common_iter_levels=3, &
1855 each_iter_names=s2a("MD"), each_iter_values=[20], &
1856 add_last=add_last_numeric, filename="RESTART")
1857 CALL keyword_create(keyword, __location__, name="BACKUP_COPIES", &
1858 description="Specifies the maximum number of backup copies.", &
1859 usage="BACKUP_COPIES {int}", &
1860 default_i_val=1)
1861 CALL section_add_keyword(print_key, keyword)
1862 CALL keyword_release(keyword)
1863 CALL section_add_subsection(print_section, print_key)
1864 CALL section_release(print_key)
1865
1866 CALL cp_print_key_section_create(print_key, __location__, "RESTART_HISTORY", &
1867 description="Dumps unique MO restart files during the run keeping all of them. "// &
1868 "In density propagation it dumps the density matrix instead", &
1869 print_level=low_print_level, common_iter_levels=0, &
1870 each_iter_names=s2a("MD"), &
1871 each_iter_values=[500], &
1872 filename="RESTART")
1873 CALL keyword_create(keyword, __location__, name="BACKUP_COPIES", &
1874 description="Specifies the maximum number of backup copies.", &
1875 usage="BACKUP_COPIES {int}", &
1876 default_i_val=1)
1877 CALL section_add_keyword(print_key, keyword)
1878 CALL keyword_release(keyword)
1879 CALL section_add_subsection(print_section, print_key)
1880 CALL section_release(print_key)
1881
1882 CALL cp_print_key_section_create(print_key, __location__, "FIELD", &
1883 description="Print the time-dependent field applied during an EMD simulation in "// &
1884 "atomic unit.", &
1885 print_level=high_print_level, common_iter_levels=1, &
1886 each_iter_names=s2a("MD"), &
1887 each_iter_values=[1], &
1888 filename="FIELD")
1889 CALL section_add_subsection(print_section, print_key)
1890 CALL section_release(print_key)
1891
1892 CALL create_projection_rtp_section(print_key)
1893 CALL section_add_subsection(print_section, print_key)
1894 CALL section_release(print_key)
1895
1896 CALL cp_print_key_section_create(print_key, __location__, "CURRENT_INT", &
1897 description="Print the integral of the current density (only if the"// &
1898 " imaginary part of the density is NOT zero.", &
1899 print_level=high_print_level, common_iter_levels=1, &
1900 each_iter_names=s2a("MD"), &
1901 each_iter_values=[1], &
1902 filename="rtp_j_int")
1903 CALL section_add_subsection(print_section, print_key)
1904 CALL section_release(print_key)
1905
1906 CALL cp_print_key_section_create(print_key, __location__, "CURRENT", &
1907 description="Print the current during an EMD simulation to cube files.", &
1908 print_level=high_print_level, common_iter_levels=0, &
1909 each_iter_names=s2a("MD"), &
1910 each_iter_values=[20], &
1911 filename="current")
1912 CALL keyword_create(keyword, __location__, name="BACKUP_COPIES", &
1913 description="Specifies the maximum number of backup copies.", &
1914 usage="BACKUP_COPIES {int}", &
1915 default_i_val=1)
1916 CALL section_add_keyword(print_key, keyword)
1917 CALL keyword_release(keyword)
1918 CALL keyword_create(keyword, __location__, name="STRIDE", &
1919 description="The stride (X,Y,Z) used to write the cube file "// &
1920 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1921 " 1 number valid for all components.", &
1922 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1923 CALL section_add_keyword(print_key, keyword)
1924 CALL keyword_release(keyword)
1925
1926 CALL section_add_subsection(print_section, print_key)
1927 CALL section_release(print_key)
1928
1929 ! Marek : Add print option for ASCII density files - DEVELPMENT ONLY?
1930 CALL cp_print_key_section_create(print_key, __location__, "DENSITY_MATRIX", &
1931 description="Prints the density matrix at iterations in clear text to a file", &
1932 print_level=high_print_level, common_iter_levels=0, &
1933 each_iter_names=s2a("MD"), &
1934 each_iter_values=[1], &
1935 filename="rho")
1936 CALL section_add_subsection(print_section, print_key)
1937 CALL section_release(print_key)
1938 ! Marek : Moments ASCII print
1939 CALL cp_print_key_section_create(print_key, __location__, "MOMENTS", &
1940 description="Prints the time-dependent electronic moments at "// &
1941 "iterations in clear text to a file.", &
1942 print_level=high_print_level, common_iter_levels=1, &
1943 each_iter_names=s2a("MD"), &
1944 each_iter_values=[1], &
1945 filename="__STD_OUT__")
1946 CALL keyword_create(keyword, __location__, name="REFERENCE", &
1947 variants=s2a("REF"), &
1948 description="Define the reference point for the calculation of the electrostatic moment.", &
1949 usage="REFERENCE COM", &
1950 enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1951 enum_desc=s2a("Use Center of Mass", &
1952 "Use Center of Atomic Charges", &
1953 "Use User Defined Point (Keyword:REFERENCE_POINT)", &
1954 "Use Origin of Coordinate System"), &
1955 enum_i_vals=[use_mom_ref_com, &
1956 use_mom_ref_coac, &
1957 use_mom_ref_user, &
1958 use_mom_ref_zero], &
1959 default_i_val=use_mom_ref_coac)
1960 CALL section_add_keyword(print_key, keyword)
1961 CALL keyword_release(keyword)
1962
1963 CALL keyword_create(keyword, __location__, name="REFERENCE_POINT", &
1964 variants=s2a("REF_POINT"), &
1965 description="Fixed reference point for the calculations of the electrostatic moment.", &
1966 usage="REFERENCE_POINT x y z", &
1967 repeats=.false., &
1968 n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], &
1969 type_of_var=real_t, &
1970 unit_str='angstrom')
1971 CALL section_add_keyword(print_key, keyword)
1972 CALL keyword_release(keyword)
1973 CALL section_add_subsection(print_section, print_key)
1974 CALL section_release(print_key)
1975 ! Marek : Fourier transform of MOMENTS ASCII print
1976 CALL cp_print_key_section_create(print_key, __location__, "MOMENTS_FT", &
1977 description="Prints the calculated Fourier transform of "// &
1978 "time-dependent moments. For calculations with real time pulse (not delta kick) "// &
1979 "can be supplied with starting time.", &
1980 print_level=medium_print_level, common_iter_levels=0, &
1981 each_iter_names=s2a("MD"), &
1982 each_iter_values=[1], &
1983 filename="MOMENTS_FT")
1984 CALL section_add_subsection(print_section, print_key)
1985 CALL section_release(print_key)
1986 ! Marek : Chosen element of (Fourier transformed) polarizability tensor (energy dependent) - text format
1987 CALL cp_print_key_section_create(print_key, __location__, "POLARIZABILITY", &
1988 description="Prints the chosen element of the energy dependent polarizability tensor "// &
1989 "to a specified file. The tensor is calculated as ratio of "// &
1990 "Fourier transform of the dipole "// &
1991 "moment trace and Fourier transform of the applied field "// &
1992 "(for delta kick, constant real field is applied.", &
1993 print_level=medium_print_level, common_iter_levels=0, &
1994 each_iter_names=s2a("MD"), &
1995 each_iter_values=[1], &
1996 filename="POLARIZABILITY")
1997 CALL keyword_create(keyword, __location__, "ELEMENT", &
1998 description="Specifies the element of polarizability which is to be printed out "// &
1999 "(indexing starts at 1). If not explicitly provided, RTBSE code tries to guess "// &
2000 "the optimal values - for applied electric field (both delta pulse and RT field) "// &
2001 "with only a single non-zero cartesian component, prints the 3 trivially available elements.", &
2002 type_of_var=integer_t, default_i_vals=[1, 1], n_var=2, usage="ELEMENT 1 1", repeats=.true.)
2003 CALL section_add_keyword(print_key, keyword)
2004 CALL keyword_release(keyword)
2005 CALL section_add_subsection(print_section, print_key)
2006 CALL section_release(print_key)
2007 ! Liouvillian eigenvalue diagnostic (linearized RT-BSE, TDA only)
2008 CALL cp_print_key_section_create(print_key, __location__, "LIOUVILLIAN_EIG", &
2009 description="Prints the eigenvalues of the linearized RT-BSE "// &
2010 "Liouvillian on the OV subspace, computed once at job init from a "// &
2011 "matrix-free probe of the kernel (no time propagation). In TDA this "// &
2012 "equals the Casida-A eigenvalue problem and gives a broadening-free, "// &
2013 "finite-time-free correctness check against bse_full.F. "// &
2014 "Activated by RTBSE%DIAGNOSE_LIOUVILLIAN_EIG. Output lists "// &
2015 "eigenvalues in atomic units and eV.", &
2016 print_level=medium_print_level, common_iter_levels=0, &
2017 each_iter_names=s2a("MD"), &
2018 each_iter_values=[1], &
2019 filename="LIOUVILLIAN_EIG")
2020 CALL section_add_subsection(print_section, print_key)
2021 CALL section_release(print_key)
2022
2023 CALL cp_print_key_section_create(print_key, __location__, "E_CONSTITUENTS", &
2024 description="Print the energy constituents (relevant to RTP) which make up "// &
2025 "the Total Energy", &
2026 print_level=high_print_level, common_iter_levels=1, &
2027 each_iter_names=s2a("MD"), &
2028 each_iter_values=[1], &
2029 filename="rtp")
2030 CALL section_add_subsection(print_section, print_key)
2031 CALL section_release(print_key)
2032
2033 CALL section_add_subsection(section, print_section)
2034 CALL section_release(print_section)
2035
2036 ! RTBSE subsection
2037 NULLIFY (subsection)
2038 CALL create_rtbse_section(subsection)
2039 CALL section_add_subsection(section, subsection)
2040 CALL section_release(subsection)
2041 ! FT subsection
2042 CALL create_ft_section(subsection)
2043 CALL section_add_subsection(section, subsection)
2044 CALL section_release(subsection)
2045
2046 END SUBROUTINE create_rtp_section
2047! **************************************************************************************************
2048!> \brief Creates the subsection for specialized options of RTBSE code
2049!> \param section The created RTBSE section
2050!> \author Stepan Marek
2051! **************************************************************************************************
2052 SUBROUTINE create_rtbse_section(section)
2053 TYPE(section_type), POINTER :: section
2054
2055 TYPE(keyword_type), POINTER :: keyword
2056
2057 NULLIFY (keyword)
2058 cpassert(.NOT. ASSOCIATED(section))
2059
2060 CALL section_create(section, __location__, name="RTBSE", &
2061 description="Controls options for the real-time Bethe-Salpeter (RTBSE) propagation. "// &
2062 "Note that running RTBSE requires previous low-scaling "// &
2063 "[GW](#CP2K_INPUT.FORCE_EVAL.PROPERTIES.BANDSTRUCTURE.GW) calculation. Also note that "// &
2064 "designating this section as RTBSE run but choosing run type ENERGY leads to potential "// &
2065 "deallocation errors. More details (including description of output files) is available in "// &
2066 "the [methods](../../../../methods/properties/optical/rtbse) section of the documentation.", &
2067 repeats=.false., citations=[marek2025])
2068
2069 ! Marek : Controlling flow to RTBSE
2070 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
2071 description="Which method is used for the time propagation of electronic structure. "// &
2072 "By default, use the TDDFT method. Can also choose RT-BSE method, which propagates the lesser "// &
2073 "Green's function instead of density matrix/molecular orbitals.", &
2074 usage="&RTBSE TDDFT", &
2075 default_i_val=rtp_method_tddft, &
2076 lone_keyword_i_val=rtp_method_bse, &
2077 enum_c_vals=s2a("TDDFT", "RTBSE"), &
2078 enum_i_vals=[rtp_method_tddft, rtp_method_bse], &
2079 enum_desc=s2a("Use TDDFT for density matrix/MO propagation.", &
2080 "Use RT-BSE for Green's function propagation"))
2081 CALL section_add_keyword(section, keyword)
2082 CALL keyword_release(keyword)
2083
2084 ! Marek : Development option - run GWBSE starting from the KS Hamiltonian
2085 CALL keyword_create(keyword, __location__, name="RTBSE_HAMILTONIAN", &
2086 description="Which Hamiltonian to use as the single-particle Hamiltonian"// &
2087 " in the Green's propagator.", &
2088 usage="RTBSE_HAMILTONIAN G0W0", &
2089 default_i_val=rtp_bse_ham_g0w0, &
2090 enum_c_vals=s2a("KS", "G0W0"), &
2091 enum_i_vals=[rtp_bse_ham_ks, rtp_bse_ham_g0w0], &
2092 enum_desc=s2a("Use Kohn-Sham Hamiltonian for Green's propagation.", &
2093 "Use G0W0 Hamiltonian for Green's function propagation"))
2094 CALL section_add_keyword(section, keyword)
2095 CALL keyword_release(keyword)
2096
2097 ! Switch for linearized rtbse propagation
2098 CALL keyword_create(keyword, __location__, name="LINEARIZED_BSE_PROPAGATION", &
2099 variants=s2a("LRRTBSE"), &
2100 description="Linearizes the BSE propagation", &
2101 usage="LINEARIZED_BSE_PROPAGATION .T.", &
2102 default_l_val=.false., &
2103 lone_keyword_l_val=.true.)
2104 CALL section_add_keyword(section, keyword)
2105 CALL keyword_release(keyword)
2106
2107 ! Energy cutoff (occupied) for active MO window in linearized RT-BSE
2108 CALL keyword_create(keyword, __location__, name="ENERGY_CUTOFF_OCC", &
2109 description="Energy cutoff (relative to HOMO) defining the lowest "// &
2110 "occupied molecular orbital included in the active MO window of the "// &
2111 "linearized RT-BSE propagation. Only used when "// &
2112 "LINEARIZED_BSE_PROPAGATION=.TRUE.. A non-positive value disables the "// &
2113 "occupied truncation.", &
2114 usage="ENERGY_CUTOFF_OCC 5.0", &
2115 unit_str="eV", &
2116 default_r_val=-1.0_dp/evolt)
2117 CALL section_add_keyword(section, keyword)
2118 CALL keyword_release(keyword)
2119
2120 ! Energy cutoff (empty) for active MO window in linearized RT-BSE
2121 CALL keyword_create(keyword, __location__, name="ENERGY_CUTOFF_EMPTY", &
2122 description="Energy cutoff (relative to LUMO) defining the highest "// &
2123 "virtual molecular orbital included in the active MO window of the "// &
2124 "linearized RT-BSE propagation. Only used when "// &
2125 "LINEARIZED_BSE_PROPAGATION=.TRUE.. A non-positive value disables the "// &
2126 "virtual truncation.", &
2127 usage="ENERGY_CUTOFF_EMPTY 5.0", &
2128 unit_str="eV", &
2129 default_r_val=-1.0_dp/evolt)
2130 CALL section_add_keyword(section, keyword)
2131 CALL keyword_release(keyword)
2132
2133 CALL keyword_create(keyword, __location__, name="ENFORCE_MAX_DT", &
2134 description="For linearized RT-BSE, recompute TIMESTEP and STEPS so the same total "// &
2135 "propagation time is covered with the largest timestep that does not exceed the "// &
2136 "estimated RK4 stability limit.", &
2137 usage="ENFORCE_MAX_DT", &
2138 default_l_val=.false., &
2139 lone_keyword_l_val=.true.)
2140 CALL section_add_keyword(section, keyword)
2141 CALL keyword_release(keyword)
2142
2143 ! Tamm-Dancoff approximation for the linearized RT-BSE kernel
2144 CALL keyword_create(keyword, __location__, name="TDA", &
2145 description="Apply the Tamm-Dancoff approximation to the linearized RT-BSE kernel: "// &
2146 "the Hartree and screened-exchange contributions are restricted so that the OV and VO "// &
2147 "blocks of the density response remain decoupled (i.e. only A-block coupling is kept, "// &
2148 "B-block coupling is dropped). Only effective when "// &
2149 "LINEARIZED_BSE_PROPAGATION=.TRUE..", &
2150 usage="TDA", &
2151 default_l_val=.false., &
2152 lone_keyword_l_val=.true.)
2153 CALL section_add_keyword(section, keyword)
2154 CALL keyword_release(keyword)
2155
2156 ! First-peak shift for the TDA path
2157 CALL keyword_create(keyword, __location__, name="TDA_SHIFT_TO_FIRST_PEAK", &
2158 description="For the linearized RT-BSE TDA path, shift the active-MO single-particle "// &
2159 "diagonals by +Omega_0/2 (occupied) and -Omega_0/2 (virtual) with "// &
2160 "Omega_0 = eps_min_ai, so the lowest active OV mode oscillates at zero frequency "// &
2161 "in the rotating frame (RK4-exact for peak 1). omega_max becomes the full active "// &
2162 "OV width Delta = eps_max_ai - eps_min_ai. The rotation is undone at I/O so "// &
2163 "observables remain in the lab frame. Only effective when TDA=.TRUE.. "// &
2164 "Use with caution, additional convergence checks w.r.t. dt needed.", &
2165 usage="TDA_SHIFT_TO_FIRST_PEAK", &
2166 default_l_val=.false., &
2167 lone_keyword_l_val=.true.)
2168 CALL section_add_keyword(section, keyword)
2169 CALL keyword_release(keyword)
2170
2171 CALL keyword_create(keyword, __location__, name="DEBUG_DISABLE_HARTREE", &
2172 description="Debug option for linearized RT-BSE: disables the Hartree kernel in both "// &
2173 "the static reference initialization and the propagation. The Coulomb RI setup is "// &
2174 "still built so the run stays internally consistent.", &
2175 usage="DEBUG_DISABLE_HARTREE", &
2176 default_l_val=.false., &
2177 lone_keyword_l_val=.true.)
2178 CALL section_add_keyword(section, keyword)
2179 CALL keyword_release(keyword)
2180
2181 CALL keyword_create(keyword, __location__, name="KERNEL_RI", &
2182 description="Select the RI framework used to evaluate the linearized RT-BSE "// &
2183 "Hartree and screened-exchange kernels (propagation and reference). "// &
2184 "DEFAULT infers from the GW flavor: RI-RS if the GW_RI_RS section was active, "// &
2185 "AO-RI otherwise. RS/AO force that framework regardless of how GW was run. The "// &
2186 "RI-RS grid (mat_phi_mu_l, mat_Z_lP) and the V_grid/W0_grid kernels are built on "// &
2187 "demand. RI-RS is implemented for linearized RT-BSE only; for full RT-BSE an "// &
2188 "explicit RS is overridden to AO with a warning.", &
2189 usage="KERNEL_RI RS", &
2190 enum_c_vals=s2a("DEFAULT", "RS", "AO"), &
2191 enum_i_vals=[rtp_bse_kernel_ri_default, rtp_bse_kernel_ri_rs, rtp_bse_kernel_ri_ao], &
2192 enum_desc=s2a("Infer from the GW flavor (GW_RI_RS active -> RS, else AO).", &
2193 "Real-space RI grid kernels (linearized RT-BSE only).", &
2194 "AO-RI kernels."), &
2195 default_i_val=rtp_bse_kernel_ri_default, n_var=1)
2196 CALL section_add_keyword(section, keyword)
2197 CALL keyword_release(keyword)
2198
2199 CALL keyword_create(keyword, __location__, name="DEBUG_DISABLE_SEX", &
2200 description="Debug option for linearized RT-BSE: disables the screened-exchange kernel "// &
2201 "in both the static reference initialization and the propagation.", &
2202 usage="DEBUG_DISABLE_SEX", &
2203 default_l_val=.false., &
2204 lone_keyword_l_val=.true.)
2205 CALL section_add_keyword(section, keyword)
2206 CALL keyword_release(keyword)
2207
2208 ! Liouvillian eigenvalue diagnostic (matrix-free probe at init; TDA + ABBA)
2209 CALL keyword_create(keyword, __location__, name="DIAGNOSE_LIOUVILLIAN_EIG", &
2210 description="Diagnostic for linearized RT-BSE: at job initialization, build the "// &
2211 "Liouvillian on the OV subspace by probing the kernel routine with canonical OV basis "// &
2212 "vectors, then diagonalize. In TDA this equals the Casida-A eigenvalue problem, giving a "// &
2213 "broadening-free, finite-time-free correctness check against bse_full.F. "// &
2214 "In ABBA it builds and diagonalizes the full coupled (A, B) Liouvillian via the "// &
2215 "Furche reduction. "// &
2216 "Output is controlled by the LIOUVILLIAN_EIG print key in the parent "// &
2217 "&REAL_TIME_PROPAGATION%&PRINT section.", &
2218 usage="DIAGNOSE_LIOUVILLIAN_EIG", &
2219 default_l_val=.false., &
2220 lone_keyword_l_val=.true.)
2221 CALL section_add_keyword(section, keyword)
2222 CALL keyword_release(keyword)
2223
2224 END SUBROUTINE create_rtbse_section
2225! **************************************************************************************************
2226!> \brief Creates the subsection for Fourier transform options applicable to RTP output
2227!> \param ft_section The created FT section
2228!> \date 11.2025
2229!> \author Stepan Marek
2230! **************************************************************************************************
2231 SUBROUTINE create_ft_section(ft_section)
2232 TYPE(section_type), POINTER :: ft_section
2233
2234 TYPE(keyword_type), POINTER :: keyword
2235 TYPE(section_type), POINTER :: subsection
2236
2237 cpassert(.NOT. ASSOCIATED(ft_section))
2238
2239 ! Create the section itself
2240 CALL section_create(ft_section, __location__, &
2241 name="FT", &
2242 description="Define parameters for Fourier transforms used in RTP outputs.", &
2243 repeats=.false.)
2244
2245 ! Start time keyword
2246 NULLIFY (keyword)
2247 CALL keyword_create(keyword, __location__, "START_TIME", &
2248 description="The starting time from which damping is applied and from which on the trace is "// &
2249 "considered for the Fourier transform (Fourier transform is used for the calculation of "// &
2250 "MOMENTS_FT and POLARIZABILITY). Useful for real-time pulse - "// &
2251 "one can specify the center of the pulse as the starting point.", &
2252 type_of_var=real_t, &
2253 unit_str="fs", &
2254 default_r_val=0.0_dp)
2255 CALL section_add_keyword(ft_section, keyword)
2256 CALL keyword_release(keyword)
2257
2258 ! Damping keyword
2259 CALL keyword_create(keyword, __location__, "DAMPING", &
2260 description="Numerical Fourier transform (required for calculation of "// &
2261 "MOMENTS_FT and POLARIZABILITY) can oscillate "// &
2262 "when the final time trace values are far away from zero. "// &
2263 "This keyword controls the exponential damping added to the Fourier transform "// &
2264 "(Fourier transform is used for calculation of MOMENTS_FT and POLARIZABILITY). "// &
2265 "For negative values (the default), calculates the damping at the run time so that the last point "// &
2266 "in the time trace is reduced by factor e^(-4). When set manually, determines the time in which "// &
2267 "the moments trace is reduced by factor of e^(-1), except when set to zero, in which case "// &
2268 "the damping is not applied.", &
2269 type_of_var=real_t, &
2270 unit_str="fs", &
2271 default_r_val=-1.0_dp/femtoseconds)
2272 CALL section_add_keyword(ft_section, keyword)
2273 CALL keyword_release(keyword)
2274
2275 ! Create the Padé subsection
2276 NULLIFY (subsection)
2277 CALL section_create(subsection, __location__, name="PADE", &
2278 description=é"Defines the parameters for the Pad interpolation of the "// &
2279 "Fourier transforms used in the output of RTP. Only available with the GreenX library linked to CP2K.", &
2280 repeats=.false.)
2281
2282 ! Explicit presence of the section turns on the Padé interpolation
2283 CALL keyword_create(keyword, __location__, "_SECTION_PARAMETERS_", &
2284 description=é"Turns on the Pad interpolation", &
2285 type_of_var=logical_t, &
2286 default_l_val=.false., &
2287 lone_keyword_l_val=.true.)
2288 CALL section_add_keyword(subsection, keyword)
2289 CALL keyword_release(keyword)
2290
2291 ! Minimum interpolated energy
2292 CALL keyword_create(keyword, __location__, "E_MIN", &
2293 description=é"The minimum energy of the Pad interpolation output.", &
2294 type_of_var=real_t, &
2295 unit_str="eV", &
2296 default_r_val=0.0_dp)
2297 CALL section_add_keyword(subsection, keyword)
2298 CALL keyword_release(keyword)
2299
2300 ! Maximum interpolated energy
2301 CALL keyword_create(keyword, __location__, "E_MAX", &
2302 description=é"The maximum energy of the Pad interpolation output.", &
2303 type_of_var=real_t, &
2304 unit_str="eV", &
2305 default_r_val=100.0_dp)
2306 CALL section_add_keyword(subsection, keyword)
2307 CALL keyword_release(keyword)
2308
2309 ! Energy resolution
2310 CALL keyword_create(keyword, __location__, "E_STEP", &
2311 description=é"The energy resolution of the Pad interpolation output.", &
2312 type_of_var=real_t, &
2313 unit_str="eV", &
2314 default_r_val=0.02_dp/evolt)
2315 CALL section_add_keyword(subsection, keyword)
2316 CALL keyword_release(keyword)
2317
2318 ! Minimum fitting energy
2319 CALL keyword_create(keyword, __location__, "FIT_E_MIN", &
2320 description="The lower boundary in energy for the points "// &
2321 é"used in the fitting of Pad parameters. If negative, uses "// &
2322 "value of E_MIN (default).", &
2323 type_of_var=real_t, &
2324 unit_str="eV", &
2325 default_r_val=-1.0_dp)
2326 CALL section_add_keyword(subsection, keyword)
2327 CALL keyword_release(keyword)
2328
2329 ! Maximum fitting energy
2330 CALL keyword_create(keyword, __location__, "FIT_E_MAX", &
2331 description="The upper boundary in energy for the points "// &
2332 é"used in the fitting of Pad parameters. If negative, uses "// &
2333 "the value of E_MAX (default).", &
2334 type_of_var=real_t, &
2335 unit_str="eV", &
2336 default_r_val=-1.0_dp)
2337 CALL section_add_keyword(subsection, keyword)
2338 CALL keyword_release(keyword)
2339
2340 ! Add the Padé subsection
2341 CALL section_add_subsection(ft_section, subsection)
2342 CALL section_release(subsection)
2343 END SUBROUTINE create_ft_section
2344
2345! **************************************************************************************************
2346!> \brief Create CP2K input section for the SCCS model
2347!> \param section ...
2348!> \par History:
2349!> - Creation (10.10.2013,MK)
2350!> \author Matthias Krack (MK)
2351!> \version 1.0
2352! **************************************************************************************************
2353 SUBROUTINE create_sccs_section(section)
2354
2355 TYPE(section_type), POINTER :: section
2356
2357 TYPE(keyword_type), POINTER :: keyword
2358 TYPE(section_type), POINTER :: subsection
2359
2360 cpassert(.NOT. ASSOCIATED(section))
2361
2362 CALL section_create(section, __location__, &
2363 name="SCCS", &
2364 description="Define the parameters for self-consistent continuum solvation (SCCS) model", &
2365 citations=[fattebert2002, andreussi2012, yin2017], &
2366 n_keywords=8, &
2367 n_subsections=3, &
2368 repeats=.false.)
2369
2370 NULLIFY (keyword)
2371
2372 CALL keyword_create(keyword, __location__, &
2373 name="_SECTION_PARAMETERS_", &
2374 description="Controls the activation of the SCCS section", &
2375 usage="&SCCS ON", &
2376 default_l_val=.false., &
2377 lone_keyword_l_val=.true.)
2378 CALL section_add_keyword(section, keyword)
2379 CALL keyword_release(keyword)
2380
2381 CALL keyword_create(keyword, __location__, &
2382 name="ALPHA", &
2383 description="Solvent specific tunable parameter for the calculation of "// &
2384 "the repulsion term $G^\text{rep} = \alpha S$ "// &
2385 "where $S$ is the (quantum) surface of the cavity", &
2386 repeats=.false., &
2387 n_var=1, &
2388 type_of_var=real_t, &
2389 default_r_val=0.0_dp, &
2390 unit_str="mN/m")
2391 CALL section_add_keyword(section, keyword)
2392 CALL keyword_release(keyword)
2393
2394 CALL keyword_create(keyword, __location__, &
2395 name="BETA", &
2396 description="Solvent specific tunable parameter for the calculation of "// &
2397 "the dispersion term $G^\text{dis} = \beta V$ "// &
2398 "where $V$ is the (quantum) volume of the cavity", &
2399 repeats=.false., &
2400 n_var=1, &
2401 type_of_var=real_t, &
2402 default_r_val=0.0_dp, &
2403 unit_str="GPa")
2404 CALL section_add_keyword(section, keyword)
2405 CALL keyword_release(keyword)
2406
2407 CALL keyword_create(keyword, __location__, &
2408 name="DELTA_RHO", &
2409 description="Numerical increment for the calculation of the (quantum) "// &
2410 "surface of the solute cavity", &
2411 repeats=.false., &
2412 n_var=1, &
2413 type_of_var=real_t, &
2414 default_r_val=2.0e-5_dp)
2415 CALL section_add_keyword(section, keyword)
2416 CALL keyword_release(keyword)
2417
2418 CALL keyword_create(keyword, __location__, &
2419 name="DERIVATIVE_METHOD", &
2420 description="Method for the calculation of the numerical derivatives on the real-space grids", &
2421 usage="DERIVATIVE_METHOD cd5", &
2422 repeats=.false., &
2423 n_var=1, &
2424 default_i_val=sccs_derivative_fft, &
2425 enum_c_vals=s2a("FFT", "CD3", "CD5", "CD7"), &
2426 enum_i_vals=[sccs_derivative_fft, &
2427 sccs_derivative_cd3, &
2428 sccs_derivative_cd5, &
2429 sccs_derivative_cd7], &
2430 enum_desc=s2a("Fast Fourier transformation", &
2431 "3-point stencil central differences", &
2432 "5-point stencil central differences", &
2433 "7-point stencil central differences"))
2434 CALL section_add_keyword(section, keyword)
2435 CALL keyword_release(keyword)
2436
2437 CALL keyword_create(keyword, __location__, &
2438 name="RELATIVE_PERMITTIVITY", &
2439 variants=s2a("DIELECTRIC_CONSTANT", "EPSILON_RELATIVE", "EPSILON_SOLVENT"), &
2440 description="Relative permittivity (dielectric constant) of the solvent (medium)", &
2441 repeats=.false., &
2442 n_var=1, &
2443 type_of_var=real_t, &
2444 default_r_val=80.0_dp, &
2445 usage="RELATIVE_PERMITTIVITY 78.36")
2446 CALL section_add_keyword(section, keyword)
2447 CALL keyword_release(keyword)
2448
2449 CALL keyword_create(keyword, __location__, &
2450 name="EPS_SCCS", &
2451 variants=s2a("EPS_ITER", "TAU_POL"), &
2452 description="Tolerance for the convergence of the polarisation density, "// &
2453 "i.e. requested accuracy for the SCCS iteration cycle", &
2454 repeats=.false., &
2455 n_var=1, &
2456 type_of_var=real_t, &
2457 default_r_val=1.0e-6_dp, &
2458 usage="EPS_ITER 1.0E-7")
2459 CALL section_add_keyword(section, keyword)
2460 CALL keyword_release(keyword)
2461
2462 CALL keyword_create(keyword, __location__, &
2463 name="EPS_SCF", &
2464 description="The SCCS iteration cycle is activated only if the SCF iteration cycle "// &
2465 "is converged to this threshold value", &
2466 repeats=.false., &
2467 n_var=1, &
2468 type_of_var=real_t, &
2469 default_r_val=0.5_dp, &
2470 usage="EPS_SCF 1.0E-2")
2471 CALL section_add_keyword(section, keyword)
2472 CALL keyword_release(keyword)
2473
2474 CALL keyword_create(keyword, __location__, &
2475 name="GAMMA", &
2476 variants=s2a("SURFACE_TENSION"), &
2477 description="Surface tension of the solvent used for the calculation of "// &
2478 "the cavitation term $G^\text{cav} = \gamma S$ "// &
2479 "where $S$ is the (quantum) surface of the cavity", &
2480 repeats=.false., &
2481 n_var=1, &
2482 type_of_var=real_t, &
2483 default_r_val=0.0_dp, &
2484 unit_str="mN/m")
2485 CALL section_add_keyword(section, keyword)
2486 CALL keyword_release(keyword)
2487
2488 CALL keyword_create(keyword, __location__, &
2489 name="MAX_ITER", &
2490 description="Maximum number of SCCS iteration steps performed to converge "// &
2491 "within the given tolerance", &
2492 repeats=.false., &
2493 n_var=1, &
2494 type_of_var=integer_t, &
2495 default_i_val=100, &
2496 usage="MAX_ITER 50")
2497 CALL section_add_keyword(section, keyword)
2498 CALL keyword_release(keyword)
2499
2500 CALL keyword_create(keyword, __location__, &
2501 name="METHOD", &
2502 description="Method used for the smoothing of the dielectric function", &
2503 usage="METHOD Fattebert-Gygi", &
2504 default_i_val=sccs_andreussi, &
2505 enum_c_vals=s2a("ANDREUSSI", "FATTEBERT-GYGI", "SAA_ANDREUSSI"), &
2506 enum_i_vals=[sccs_andreussi, sccs_fattebert_gygi, sccs_saa_andreussi], &
2507 enum_desc=s2a("Smoothing function proposed by Andreussi et al.", &
2508 "Smoothing function proposed by Fattebert and Gygi", &
2509 "Smoothing function of the solvent aware algorithm"))
2510 CALL section_add_keyword(section, keyword)
2511 CALL keyword_release(keyword)
2512
2513 CALL keyword_create(keyword, __location__, &
2514 name="MIXING", &
2515 variants=["ETA"], &
2516 description="Mixing parameter (Hartree damping) employed during the iteration procedure", &
2517 repeats=.false., &
2518 n_var=1, &
2519 type_of_var=real_t, &
2520 default_r_val=0.6_dp, &
2521 usage="MIXING 0.2")
2522 CALL section_add_keyword(section, keyword)
2523 CALL keyword_release(keyword)
2524
2525 NULLIFY (subsection)
2526
2527 CALL section_create(subsection, __location__, &
2528 name="ANDREUSSI", &
2529 description="Define the parameters of the dielectric smoothing function proposed by "// &
2530 "Andreussi et al.", &
2531 citations=[andreussi2012], &
2532 n_keywords=2, &
2533 n_subsections=0, &
2534 repeats=.false.)
2535
2536 CALL keyword_create(keyword, __location__, &
2537 name="RHO_MAX", &
2538 description="Maximum density value used for the smoothing of the dielectric function", &
2539 repeats=.false., &
2540 n_var=1, &
2541 type_of_var=real_t, &
2542 default_r_val=0.0035_dp, &
2543 usage="RHO_MAX 0.01")
2544 CALL section_add_keyword(subsection, keyword)
2545 CALL keyword_release(keyword)
2546
2547 CALL keyword_create(keyword, __location__, &
2548 name="RHO_MIN", &
2549 description="Minimum density value used for the smoothing of the dielectric function", &
2550 repeats=.false., &
2551 n_var=1, &
2552 type_of_var=real_t, &
2553 default_r_val=0.0001_dp, &
2554 usage="RHO_MIN 0.0003")
2555 CALL section_add_keyword(subsection, keyword)
2556 CALL keyword_release(keyword)
2557
2558 CALL section_add_subsection(section, subsection)
2559 CALL section_release(subsection)
2560
2561 CALL section_create(subsection, __location__, &
2562 name="FATTEBERT-GYGI", &
2563 description="Define the parameters of the dielectric smoothing function proposed by "// &
2564 "Fattebert and Gygi", &
2565 citations=[fattebert2002], &
2566 n_keywords=2, &
2567 n_subsections=0, &
2568 repeats=.false.)
2569
2570 CALL keyword_create(keyword, __location__, &
2571 name="BETA", &
2572 description="Parameter &beta; changes the width of the interface solute-solvent", &
2573 repeats=.false., &
2574 n_var=1, &
2575 type_of_var=real_t, &
2576 default_r_val=1.7_dp, &
2577 usage="BETA 1.3")
2578 CALL section_add_keyword(subsection, keyword)
2579 CALL keyword_release(keyword)
2580
2581 CALL keyword_create(keyword, __location__, &
2582 name="RHO_ZERO", &
2583 variants=["RHO0"], &
2584 description="Parameter $\rho_0$ defines the critical density in the middle "// &
2585 "of the interface solute-solvent", &
2586 repeats=.false., &
2587 n_var=1, &
2588 type_of_var=real_t, &
2589 default_r_val=0.0006_dp, &
2590 usage="RHO_ZERO 0.0004")
2591 CALL section_add_keyword(subsection, keyword)
2592 CALL keyword_release(keyword)
2593
2594 CALL section_add_subsection(section, subsection)
2595 CALL section_release(subsection)
2596
2597 CALL section_create(subsection, __location__, &
2598 name="SAA_ANDREUSSI", &
2599 description="Define the parameters of the dielectric smoothing function of "// &
2600 "the solvent aware algorithm proposed by Andreussi et al.", &
2601 citations=[andreussi2019, chai2025a], &
2602 n_keywords=7, &
2603 n_subsections=0, &
2604 repeats=.false.)
2605
2606 CALL keyword_create(keyword, __location__, &
2607 name="RHO_MAX", &
2608 description="Maximum density value used for the smoothing of the dielectric function", &
2609 repeats=.false., &
2610 n_var=1, &
2611 type_of_var=real_t, &
2612 default_r_val=0.0035_dp, &
2613 usage="RHO_MAX 0.01")
2614 CALL section_add_keyword(subsection, keyword)
2615 CALL keyword_release(keyword)
2616
2617 CALL keyword_create(keyword, __location__, &
2618 name="RHO_MIN", &
2619 description="Minimum density value used for the smoothing of the dielectric function", &
2620 repeats=.false., &
2621 n_var=1, &
2622 type_of_var=real_t, &
2623 default_r_val=0.0001_dp, &
2624 usage="RHO_MIN 0.0003")
2625 CALL section_add_keyword(subsection, keyword)
2626 CALL keyword_release(keyword)
2627
2628 CALL keyword_create(keyword, __location__, &
2629 name="F0", &
2630 description="The threshold of the filled fraction that controls whether a point in space "// &
2631 "needs to be removed from the continuum", &
2632 repeats=.false., &
2633 n_var=1, &
2634 type_of_var=real_t, &
2635 default_r_val=0.65_dp, &
2636 usage="F0 0.65")
2637 CALL section_add_keyword(subsection, keyword)
2638 CALL keyword_release(keyword)
2639
2640 CALL keyword_create(keyword, __location__, &
2641 name="DELTA_ETA", &
2642 description="Controls the softness of function t(r)", &
2643 repeats=.false., &
2644 n_var=1, &
2645 type_of_var=real_t, &
2646 default_r_val=0.02_dp, &
2647 usage="DELTA_ETA 0.02")
2648 CALL section_add_keyword(subsection, keyword)
2649 CALL keyword_release(keyword)
2650
2651 CALL keyword_create(keyword, __location__, &
2652 name="DELTA_ZETA", &
2653 description="Controls the softness of function u(r)", &
2654 repeats=.false., &
2655 n_var=1, &
2656 type_of_var=real_t, &
2657 unit_str='bohr', &
2658 default_r_val=0.5_dp, &
2659 usage="DELTA_ZETA 0.5")
2660 CALL section_add_keyword(subsection, keyword)
2661 CALL keyword_release(keyword)
2662
2663 CALL keyword_create(keyword, __location__, &
2664 name="ALPHA_ZETA", &
2665 description="The scaling factor for R_SOLV", &
2666 repeats=.false., &
2667 n_var=1, &
2668 type_of_var=real_t, &
2669 default_r_val=2.0_dp, &
2670 usage="ALPHA_ZETA 2.0")
2671 CALL section_add_keyword(subsection, keyword)
2672 CALL keyword_release(keyword)
2673
2674 CALL keyword_create(keyword, __location__, &
2675 name="R_SOLV", &
2676 description="The solvent radius", &
2677 repeats=.false., &
2678 n_var=1, &
2679 type_of_var=real_t, &
2680 unit_str='bohr', &
2681 default_r_val=2.6_dp, &
2682 usage="R_SOLV 2.6")
2683 CALL section_add_keyword(subsection, keyword)
2684 CALL keyword_release(keyword)
2685
2686 CALL section_add_subsection(section, subsection)
2687 CALL section_release(subsection)
2688
2689 END SUBROUTINE create_sccs_section
2690
2691! **************************************************************************************************
2692!> \brief Create CP2K input section for the planar counter charge density
2693!> \param section ...
2694!> \author Ziwei Chai
2695!> \version 1.0
2696! **************************************************************************************************
2697 SUBROUTINE create_pcc_section(section)
2698
2699 TYPE(section_type), POINTER :: section
2700
2701 TYPE(keyword_type), POINTER :: keyword
2702
2703 cpassert(.NOT. ASSOCIATED(section))
2704
2705 CALL section_create(section, __location__, &
2706 name="PLANAR_COUNTER_CHARGE", &
2707 description="Define the parameters for the planar counter charge density", &
2708 citations=[chai2024a], &
2709 n_keywords=4, &
2710 n_subsections=0, &
2711 repeats=.false.)
2712
2713 NULLIFY (keyword)
2714
2715 CALL keyword_create(keyword, __location__, &
2716 name="_SECTION_PARAMETERS_", &
2717 description="Controls the activation of the planar counter charge section", &
2718 usage="&PLANAR_COUNTER_CHARGE ON", &
2719 default_l_val=.false., &
2720 lone_keyword_l_val=.true.)
2721 CALL section_add_keyword(section, keyword)
2722 CALL keyword_release(keyword)
2723
2724 CALL keyword_create(keyword, __location__, name="PARALLEL_PLANE", &
2725 enum_c_vals=s2a('XY', 'YZ', 'XZ'), &
2726 enum_i_vals=[3, 1, 2], &
2727 description="The coordinate plane that the surface is parallel to.", &
2728 enum_desc=s2a("Parallel to XY", "Parallel to YZ", "Parallel to XZ"), &
2729 n_var=1, &
2730 default_i_val=3, &
2731 usage="PARALLEL_PLANE XY")
2732 CALL section_add_keyword(section, keyword)
2733 CALL keyword_release(keyword)
2734
2735 CALL keyword_create(keyword, __location__, &
2736 name="DIST_EDGE", &
2737 description="Controls the distance between the center of the Gaussian "// &
2738 "and the cell boundary", &
2739 usage="DIST_EDGE 1.0", &
2740 unit_str="angstrom", &
2741 type_of_var=real_t)
2742 CALL section_add_keyword(section, keyword)
2743 CALL keyword_release(keyword)
2744
2745 CALL keyword_create(keyword, __location__, &
2746 name="GAU_C", &
2747 description="Controls the spread of the Gaussian distribution", &
2748 usage="GAU_C 0.1", &
2749 unit_str="angstrom", &
2750 type_of_var=real_t)
2751 CALL section_add_keyword(section, keyword)
2752 CALL keyword_release(keyword)
2753
2754 END SUBROUTINE create_pcc_section
2755
2756! **************************************************************************************************
2757!> \brief Create CP2K input section for calculating and printing the planar averaged
2758!> electrostatic potential (Hartree potential) for symmetric slab systems
2759!> \param section ...
2760!> \author Ziwei Chai
2761!> \version 1.0
2762! **************************************************************************************************
2763 SUBROUTINE create_paep_section(section)
2764
2765 TYPE(section_type), POINTER :: section
2766
2767 TYPE(keyword_type), POINTER :: keyword
2768
2769 cpassert(.NOT. ASSOCIATED(section))
2770
2771 CALL section_create(section, __location__, &
2772 name="PLANAR_AVERAGED_V_HARTREE", &
2773 description="Define the parameters for calculating and printing the planar "// &
2774 "averaged electrostatic potential (Hartree potential) "// &
2775 "for symmetric slab systems", &
2776 n_keywords=2, &
2777 n_subsections=0, &
2778 repeats=.false.)
2779
2780 NULLIFY (keyword)
2781
2782 CALL keyword_create(keyword, __location__, &
2783 name="_SECTION_PARAMETERS_", &
2784 description="Controls the activation of the planar averaged electrostatic "// &
2785 "potential (Hartree potential) section", &
2786 usage="&PLANAR_AVERAGED_V_HARTREE ON", &
2787 default_l_val=.false., &
2788 lone_keyword_l_val=.true.)
2789 CALL section_add_keyword(section, keyword)
2790 CALL keyword_release(keyword)
2791
2792 CALL keyword_create(keyword, __location__, name="PARALLEL_PLANE", &
2793 enum_c_vals=s2a('XY', 'YZ', 'XZ'), &
2794 enum_i_vals=[3, 1, 2], &
2795 description="The coordinate plane that the surface is parallel to.", &
2796 enum_desc=s2a("Parallel to XY", "Parallel to YZ", "Parallel to XZ"), &
2797 n_var=1, &
2798 default_i_val=3, &
2799 usage="PARALLEL_PLANE XY")
2800 CALL section_add_keyword(section, keyword)
2801 CALL keyword_release(keyword)
2802
2803 END SUBROUTINE create_paep_section
2804
2805END MODULE input_cp2k_dft
string_utilities::s2a
Definition string_utilities.F:49
basis_set_types
Definition basis_set_types.F:15
basis_set_types::basis_sort_zet
integer, parameter, public basis_sort_zet
Definition basis_set_types.F:66
basis_set_types::basis_sort_default
integer, parameter, public basis_sort_default
Definition basis_set_types.F:66
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::vandevondele2005b
integer, save, public vandevondele2005b
Definition bibliography.F:36
bibliography::blochl1995
integer, save, public blochl1995
Definition bibliography.F:36
bibliography::guidon2010
integer, save, public guidon2010
Definition bibliography.F:36
bibliography::bengtsson1999
integer, save, public bengtsson1999
Definition bibliography.F:36
bibliography::kunert2003
integer, save, public kunert2003
Definition bibliography.F:36
bibliography::yin2017
integer, save, public yin2017
Definition bibliography.F:36
bibliography::andreussi2019
integer, save, public andreussi2019
Definition bibliography.F:36
bibliography::avezac2005
integer, save, public avezac2005
Definition bibliography.F:36
bibliography::andreussi2012
integer, save, public andreussi2012
Definition bibliography.F:36
bibliography::iannuzzi2006
integer, save, public iannuzzi2006
Definition bibliography.F:36
bibliography::chai2025a
integer, save, public chai2025a
Definition bibliography.F:36
bibliography::fattebert2002
integer, save, public fattebert2002
Definition bibliography.F:36
bibliography::andermatt2016
integer, save, public andermatt2016
Definition bibliography.F:36
bibliography::merlot2014
integer, save, public merlot2014
Definition bibliography.F:36
bibliography::perdew1981
integer, save, public perdew1981
Definition bibliography.F:36
bibliography::marek2025
integer, save, public marek2025
Definition bibliography.F:36
bibliography::brelaz1979
integer, save, public brelaz1979
Definition bibliography.F:36
bibliography::chai2024a
integer, save, public chai2024a
Definition bibliography.F:36
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::high_print_level
integer, parameter, public high_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::silent_print_level
integer, parameter, public silent_print_level
Definition cp_output_handling.F:73
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_spline_utils
utils to manipulate splines on the regular grid of a pw
Definition cp_spline_utils.F:14
cp_spline_utils::pw_interp
integer, parameter, public pw_interp
Definition cp_spline_utils.F:38
cp_spline_utils::spline3_nopbc_interp
integer, parameter, public spline3_nopbc_interp
Definition cp_spline_utils.F:38
cp_spline_utils::spline3_pbc_interp
integer, parameter, public spline3_pbc_interp
Definition cp_spline_utils.F:38
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:1222
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::use_mom_ref_coac
integer, parameter, public use_mom_ref_coac
Definition input_constants.F:511
input_constants::sic_list_unpaired
integer, parameter, public sic_list_unpaired
Definition input_constants.F:595
input_constants::sic_mauri_spz
integer, parameter, public sic_mauri_spz
Definition input_constants.F:590
input_constants::do_bch
integer, parameter, public do_bch
Definition input_constants.F:961
input_constants::do_admm_purify_mo_no_diag
integer, parameter, public do_admm_purify_mo_no_diag
Definition input_constants.F:886
input_constants::do_etrs
integer, parameter, public do_etrs
Definition input_constants.F:967
input_constants::do_admm_aux_exch_func_opt_libxc
integer, parameter, public do_admm_aux_exch_func_opt_libxc
Definition input_constants.F:901
input_constants::rel_zora_full
integer, parameter, public rel_zora_full
Definition input_constants.F:632
input_constants::do_pade
integer, parameter, public do_pade
Definition input_constants.F:961
input_constants::do_admm_purify_none
integer, parameter, public do_admm_purify_none
Definition input_constants.F:886
input_constants::use_mom_ref_user
integer, parameter, public use_mom_ref_user
Definition input_constants.F:511
input_constants::rel_pot_full
integer, parameter, public rel_pot_full
Definition input_constants.F:638
input_constants::do_admm_purify_none_dm
integer, parameter, public do_admm_purify_none_dm
Definition input_constants.F:886
input_constants::use_mom_ref_com
integer, parameter, public use_mom_ref_com
Definition input_constants.F:511
input_constants::ehrenfest
integer, parameter, public ehrenfest
Definition input_constants.F:128
input_constants::use_restart_wfn
integer, parameter, public use_restart_wfn
Definition input_constants.F:971
input_constants::do_admm_purify_mcweeny
integer, parameter, public do_admm_purify_mcweeny
Definition input_constants.F:886
input_constants::do_admm_blocking_purify_full
integer, parameter, public do_admm_blocking_purify_full
Definition input_constants.F:895
input_constants::plus_u_lowdin
integer, parameter, public plus_u_lowdin
Definition input_constants.F:924
input_constants::kg_tnadd_none
integer, parameter, public kg_tnadd_none
Definition input_constants.F:1192
input_constants::do_admm_aux_exch_func_sx_libxc
integer, parameter, public do_admm_aux_exch_func_sx_libxc
Definition input_constants.F:901
input_constants::admm2_type
integer, parameter, public admm2_type
Definition input_constants.F:916
input_constants::rtp_bse_kernel_ri_rs
integer, parameter, public rtp_bse_kernel_ri_rs
Definition input_constants.F:991
input_constants::sic_list_all
integer, parameter, public sic_list_all
Definition input_constants.F:595
input_constants::do_cn
integer, parameter, public do_cn
Definition input_constants.F:967
input_constants::kg_tnadd_embed_ri
integer, parameter, public kg_tnadd_embed_ri
Definition input_constants.F:1192
input_constants::rtp_bse_kernel_ri_default
integer, parameter, public rtp_bse_kernel_ri_default
Definition input_constants.F:991
input_constants::kg_tnadd_embed
integer, parameter, public kg_tnadd_embed
Definition input_constants.F:1192
input_constants::sic_eo
integer, parameter, public sic_eo
Definition input_constants.F:590
input_constants::sccs_derivative_cd5
integer, parameter, public sccs_derivative_cd5
Definition input_constants.F:1238
input_constants::do_admm_aux_exch_func_bee
integer, parameter, public do_admm_aux_exch_func_bee
Definition input_constants.F:901
input_constants::rel_zora_mp
integer, parameter, public rel_zora_mp
Definition input_constants.F:632
input_constants::sccs_saa_andreussi
integer, parameter, public sccs_saa_andreussi
Definition input_constants.F:1233
input_constants::plus_u_mulliken_charges
integer, parameter, public plus_u_mulliken_charges
Definition input_constants.F:924
input_constants::use_scf_wfn
integer, parameter, public use_scf_wfn
Definition input_constants.F:971
input_constants::no_admm_type
integer, parameter, public no_admm_type
Definition input_constants.F:916
input_constants::rel_zora
integer, parameter, public rel_zora
Definition input_constants.F:629
input_constants::do_admm_blocked_projection
integer, parameter, public do_admm_blocked_projection
Definition input_constants.F:895
input_constants::kg_tnadd_atomic
integer, parameter, public kg_tnadd_atomic
Definition input_constants.F:1192
input_constants::do_admm_basis_projection
integer, parameter, public do_admm_basis_projection
Definition input_constants.F:895
input_constants::do_admm_aux_exch_func_default_libxc
integer, parameter, public do_admm_aux_exch_func_default_libxc
Definition input_constants.F:901
input_constants::do_admm_aux_exch_func_opt
integer, parameter, public do_admm_aux_exch_func_opt
Definition input_constants.F:901
input_constants::do_admm_aux_exch_func_none
integer, parameter, public do_admm_aux_exch_func_none
Definition input_constants.F:901
input_constants::do_admm_purify_cauchy_subspace
integer, parameter, public do_admm_purify_cauchy_subspace
Definition input_constants.F:886
input_constants::plus_u_mulliken
integer, parameter, public plus_u_mulliken
Definition input_constants.F:924
input_constants::kg_color_greedy
integer, parameter, public kg_color_greedy
Definition input_constants.F:1189
input_constants::do_admm_aux_exch_func_bee_libxc
integer, parameter, public do_admm_aux_exch_func_bee_libxc
Definition input_constants.F:901
input_constants::rtp_bse_kernel_ri_ao
integer, parameter, public rtp_bse_kernel_ri_ao
Definition input_constants.F:991
input_constants::admm1_type
integer, parameter, public admm1_type
Definition input_constants.F:916
input_constants::do_admm_aux_exch_func_pbex_libxc
integer, parameter, public do_admm_aux_exch_func_pbex_libxc
Definition input_constants.F:901
input_constants::kg_color_dsatur
integer, parameter, public kg_color_dsatur
Definition input_constants.F:1189
input_constants::do_admm_aux_exch_func_default
integer, parameter, public do_admm_aux_exch_func_default
Definition input_constants.F:901
input_constants::weight_type_unit
integer, parameter, public weight_type_unit
Definition input_constants.F:71
input_constants::rtp_method_bse
integer, parameter, public rtp_method_bse
Definition input_constants.F:984
input_constants::admms_type
integer, parameter, public admms_type
Definition input_constants.F:916
input_constants::do_admm_charge_constrained_projection
integer, parameter, public do_admm_charge_constrained_projection
Definition input_constants.F:895
input_constants::rel_dkh
integer, parameter, public rel_dkh
Definition input_constants.F:629
input_constants::do_admm_purify_cauchy
integer, parameter, public do_admm_purify_cauchy
Definition input_constants.F:886
input_constants::plus_u_tensorial
integer, parameter, public plus_u_tensorial
Definition input_constants.F:924
input_constants::sccs_fattebert_gygi
integer, parameter, public sccs_fattebert_gygi
Definition input_constants.F:1233
input_constants::rel_trans_full
integer, parameter, public rel_trans_full
Definition input_constants.F:635
input_constants::sccs_derivative_cd7
integer, parameter, public sccs_derivative_cd7
Definition input_constants.F:1238
input_constants::rel_trans_molecule
integer, parameter, public rel_trans_molecule
Definition input_constants.F:635
input_constants::rel_trans_atom
integer, parameter, public rel_trans_atom
Definition input_constants.F:635
input_constants::weight_type_mass
integer, parameter, public weight_type_mass
Definition input_constants.F:71
input_constants::use_rt_restart
integer, parameter, public use_rt_restart
Definition input_constants.F:971
input_constants::do_exact
integer, parameter, public do_exact
Definition input_constants.F:961
input_constants::sccs_derivative_fft
integer, parameter, public sccs_derivative_fft
Definition input_constants.F:1238
input_constants::use_mom_ref_zero
integer, parameter, public use_mom_ref_zero
Definition input_constants.F:511
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:161
input_constants::rel_pot_erfc
integer, parameter, public rel_pot_erfc
Definition input_constants.F:638
input_constants::rtp_method_tddft
integer, parameter, public rtp_method_tddft
Definition input_constants.F:984
input_constants::rel_none
integer, parameter, public rel_none
Definition input_constants.F:629
input_constants::rtp_bse_ham_g0w0
integer, parameter, public rtp_bse_ham_g0w0
Definition input_constants.F:988
input_constants::do_taylor
integer, parameter, public do_taylor
Definition input_constants.F:961
input_constants::do_admm_purify_mo_diag
integer, parameter, public do_admm_purify_mo_diag
Definition input_constants.F:886
input_constants::do_em
integer, parameter, public do_em
Definition input_constants.F:967
input_constants::sic_mauri_us
integer, parameter, public sic_mauri_us
Definition input_constants.F:590
input_constants::sic_none
integer, parameter, public sic_none
Definition input_constants.F:590
input_constants::rtp_bse_ham_ks
integer, parameter, public rtp_bse_ham_ks
Definition input_constants.F:988
input_constants::sccs_derivative_cd3
integer, parameter, public sccs_derivative_cd3
Definition input_constants.F:1238
input_constants::rel_sczora_mp
integer, parameter, public rel_sczora_mp
Definition input_constants.F:632
input_constants::admmq_type
integer, parameter, public admmq_type
Definition input_constants.F:916
input_constants::sccs_andreussi
integer, parameter, public sccs_andreussi
Definition input_constants.F:1233
input_constants::sic_ad
integer, parameter, public sic_ad
Definition input_constants.F:590
input_constants::do_admm_exch_scaling_none
integer, parameter, public do_admm_exch_scaling_none
Definition input_constants.F:913
input_constants::do_arnoldi
integer, parameter, public do_arnoldi
Definition input_constants.F:961
input_constants::admmp_type
integer, parameter, public admmp_type
Definition input_constants.F:916
input_constants::do_admm_exch_scaling_merlot
integer, parameter, public do_admm_exch_scaling_merlot
Definition input_constants.F:913
input_constants::real_time_propagation
integer, parameter, public real_time_propagation
Definition input_constants.F:128
input_constants::numerical
integer, parameter, public numerical
Definition input_constants.F:161
input_constants::do_admm_aux_exch_func_pbex
integer, parameter, public do_admm_aux_exch_func_pbex
Definition input_constants.F:901
input_constants::slater
integer, parameter, public slater
Definition input_constants.F:161
input_cp2k_almo
input for the ALMO SCF section
Definition input_cp2k_almo.F:12
input_cp2k_almo::create_almo_scf_section
subroutine, public create_almo_scf_section(section)
create the almo scf section
Definition input_cp2k_almo.F:66
input_cp2k_as
function that build the active space section of the input
Definition input_cp2k_as.F:15
input_cp2k_as::create_active_space_section
subroutine, public create_active_space_section(section)
Create CP2K input section for the calculation of an active space Hamiltonian.
Definition input_cp2k_as.F:64
input_cp2k_dft
function that build the dft section of the input
Definition input_cp2k_dft.F:14
input_cp2k_dft::create_bsse_section
subroutine, public create_bsse_section(section)
Create the BSSE section for counterpoise correction.
Definition input_cp2k_dft.F:1098
input_cp2k_dft::create_mgrid_section
subroutine, public create_mgrid_section(section, create_subsections)
creates the multigrid
Definition input_cp2k_dft.F:1268
input_cp2k_dft::create_dft_section
subroutine, public create_dft_section(section)
creates the dft section
Definition input_cp2k_dft.F:123
input_cp2k_dft::create_interp_section
subroutine, public create_interp_section(section)
creates the interpolation section
Definition input_cp2k_dft.F:1383
input_cp2k_ec
function that build the dft section of the input
Definition input_cp2k_ec.F:14
input_cp2k_ec::create_ec_section
subroutine, public create_ec_section(section)
creates the ENERGY CORRECTION section
Definition input_cp2k_ec.F:66
input_cp2k_exstate
Excited state input section.
Definition input_cp2k_exstate.F:14
input_cp2k_exstate::create_exstate_section
subroutine, public create_exstate_section(section)
creates the EXCITED ENERGY section
Definition input_cp2k_exstate.F:43
input_cp2k_external
function that build the input sections for external [potential, density VXC]
Definition input_cp2k_external.F:15
input_cp2k_external::create_ext_pot_section
subroutine, public create_ext_pot_section(section)
Creates the section for applying an electrostatic external potential.
Definition input_cp2k_external.F:52
input_cp2k_external::create_ext_vxc_section
subroutine, public create_ext_vxc_section(section)
ZMP Creates the section for creating the external v_xc.
Definition input_cp2k_external.F:250
input_cp2k_external::create_ext_den_section
subroutine, public create_ext_den_section(section)
ZMP Creates the section for reading user supplied external density.
Definition input_cp2k_external.F:186
input_cp2k_field
function that build the field section of the input
Definition input_cp2k_field.F:14
input_cp2k_field::create_efield_section
subroutine, public create_efield_section(section)
creates the section for time dependent nonperiodic fields
Definition input_cp2k_field.F:148
input_cp2k_field::create_per_efield_section
subroutine, public create_per_efield_section(section)
creates the section for static periodic fields
Definition input_cp2k_field.F:52
input_cp2k_harris
Harris input section.
Definition input_cp2k_harris.F:11
input_cp2k_harris::create_harris_section
subroutine, public create_harris_section(section)
creates the HARRIS_METHOD section
Definition input_cp2k_harris.F:39
input_cp2k_kpoints
function that build the kpoints section of the input
Definition input_cp2k_kpoints.F:14
input_cp2k_kpoints::create_kpoints_section
subroutine, public create_kpoints_section(section)
Creates the Kpoints section SECTION: &kpoint... &end SCHEME [None, Gamma, Monkhorst-Pack,...
Definition input_cp2k_kpoints.F:74
input_cp2k_kpoints::create_kpoint_set_section
subroutine, public create_kpoint_set_section(section, section_name)
...
Definition input_cp2k_kpoints.F:246
input_cp2k_loc
Definition input_cp2k_loc.F:7
input_cp2k_loc::create_localize_section
subroutine, public create_localize_section(section)
parameters fo the localization of wavefunctions
Definition input_cp2k_loc.F:53
input_cp2k_ls
input for the linear scaling (LS) section
Definition input_cp2k_ls.F:12
input_cp2k_ls::create_ls_scf_section
subroutine, public create_ls_scf_section(section)
creates the linear scaling scf section
Definition input_cp2k_ls.F:59
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_print_dft
function that build the print section of the dft input
Definition input_cp2k_print_dft.F:15
input_cp2k_print_dft::create_print_dft_section
subroutine, public create_print_dft_section(section)
Create the print dft section.
Definition input_cp2k_print_dft.F:188
input_cp2k_projection_rtp
function that builds the projection of MO in RTP section of the input
Definition input_cp2k_projection_rtp.F:12
input_cp2k_projection_rtp::create_projection_rtp_section
subroutine, public create_projection_rtp_section(section)
creates the section for time dependent projection of the MOs
Definition input_cp2k_projection_rtp.F:41
input_cp2k_qs
function that build the QS section of the input
Definition input_cp2k_qs.F:15
input_cp2k_qs::create_qs_section
subroutine, public create_qs_section(section)
creates the input section for the qs part
Definition input_cp2k_qs.F:78
input_cp2k_qs::create_lrigpw_section
subroutine, public create_lrigpw_section(section)
input section for optional parameters for LRIGPW LRI: local resolution of identity
Definition input_cp2k_qs.F:739
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_cp2k_scf
function that build the scf section of the input
Definition input_cp2k_scf.F:15
input_cp2k_scf::create_scf_section
subroutine, public create_scf_section(section)
creates the structure of the section with the DFT SCF parameters
Definition input_cp2k_scf.F:81
input_cp2k_smeagol
Functions that build SMEAGOL input section.
Definition input_cp2k_smeagol.F:14
input_cp2k_smeagol::create_dft_smeagol_section
subroutine, public create_dft_smeagol_section(section)
Create SMEAGOL input section.
Definition input_cp2k_smeagol.F:63
input_cp2k_transport
input section for NEGF based quantum transport calculations (integration with the quantum transport c...
Definition input_cp2k_transport.F:16
input_cp2k_transport::create_transport_section
subroutine, public create_transport_section(section)
creates the TRANSPORT section
Definition input_cp2k_transport.F:55
input_cp2k_xas
function that build the XAS section of the input
Definition input_cp2k_xas.F:15
input_cp2k_xas::create_xas_section
subroutine, public create_xas_section(section)
makes the input section for core-level spectroscopy simulations
Definition input_cp2k_xas.F:82
input_cp2k_xas::create_xas_tdp_section
subroutine, public create_xas_tdp_section(section)
makes the input section for core-level spectroscopy simulations using linear response TDDFT
Definition input_cp2k_xas.F:387
input_cp2k_xc
function that build the xc section of the input
Definition input_cp2k_xc.F:14
input_cp2k_xc::create_xc_section
subroutine, public create_xc_section(section)
creates the input section for the xc part
Definition input_cp2k_xc.F:1646
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:448
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:514
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:570
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::lchar_t
integer, parameter, public lchar_t
Definition input_val_types.F:41
input_val_types::logical_t
integer, parameter, public logical_t
Definition input_val_types.F:41
input_val_types::char_t
integer, parameter, public char_t
Definition input_val_types.F:41
input_val_types::integer_t
integer, parameter, public integer_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
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::femtoseconds
real(kind=dp), parameter, public femtoseconds
Definition physcon.F:153
physcon::evolt
real(kind=dp), parameter, public evolt
Definition physcon.F:183
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