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