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input_cp2k_properties_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!> 01.2013 moved out of input_cp2k_dft [MI]
12!> \author MI
13! **************************************************************************************************
14MODULE input_cp2k_properties_dft
15 USE bibliography, ONLY: futera2017, &
16 hanasaki2025, &
17 hernandez2025, &
18 iannuzzi2005, &
19 kondov2007, &
20 kuhneheskeprodan2020, &
21 luber2014, &
22 putrino2000, &
23 putrino2002, &
24 sebastiani2001, &
25 weber2009, &
26 vazdacruz2021
27 USE cp_output_handling, ONLY: add_last_numeric, &
28 cp_print_key_section_create, &
29 debug_print_level, &
30 high_print_level, &
31 low_print_level, &
32 medium_print_level, &
33 silent_print_level
34 USE cp_units, ONLY: cp_unit_to_cp2k
35 USE input_constants, ONLY: &
36 current_gauge_atom, current_gauge_r, current_gauge_r_and_step_func, &
37 current_orb_center_atom, current_orb_center_box, current_orb_center_common, &
38 current_orb_center_wannier, do_et_ddapc, do_full_density, do_no_et, do_spin_density, &
39 gto_cartesian, gto_spherical, int_ldos_none, int_ldos_x, int_ldos_y, int_ldos_z, oe_gllb, &
40 oe_lb, oe_none, oe_saop, oe_shift, ot_precond_full_all, ot_precond_full_kinetic, &
41 ot_precond_full_single, ot_precond_full_single_inverse, ot_precond_none, &
42 ot_precond_s_inverse, scan_x, scan_xy, scan_xyz, scan_xz, scan_y, scan_yz, scan_z, &
43 tddfpt_dipole_berry, tddfpt_dipole_length, tddfpt_dipole_scf_moment, &
44 tddfpt_dipole_velocity, tddfpt_dipole_velocity_old, tddfpt_kernel_full, tddfpt_kernel_none, &
45 tddfpt_kernel_stda, no_sf_tddfpt, tddfpt_sf_col, tddfpt_sf_noncol, use_mom_ref_coac, &
46 use_mom_ref_com, use_mom_ref_user, use_mom_ref_zero
47 USE input_cp2k_atprop, ONLY: create_atprop_section
48 USE input_cp2k_dft, ONLY: create_interp_section, &
49 create_mgrid_section
50 USE input_cp2k_qs, ONLY: create_ddapc_restraint_section, &
51 create_lrigpw_section
52 USE input_cp2k_kpoints, ONLY: create_kpoint_set_section
53 USE input_cp2k_loc, ONLY: create_localize_section
54 USE input_cp2k_resp, ONLY: create_resp_section
55 USE input_cp2k_xc, ONLY: create_xc_section
56 USE input_keyword_types, ONLY: keyword_create, &
57 keyword_release, &
58 keyword_type
59 USE input_section_types, ONLY: section_add_keyword, &
60 section_add_subsection, &
61 section_create, &
62 section_release, &
63 section_type
64 USE input_val_types, ONLY: char_t, &
65 integer_t, &
66 lchar_t, &
67 logical_t, &
68 real_t
69 USE input_cp2k_xas, ONLY: create_xas_tdp_section
70 USE kinds, ONLY: dp
71 USE string_utilities, ONLY: s2a
72#include "./base/base_uses.f90"
73
74 IMPLICIT NONE
75 PRIVATE
76
77 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
78 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_properties_dft'
79
80 PUBLIC :: create_properties_section
81
82CONTAINS
83
84! **************************************************************************************************
85!> \brief Create the PROPERTIES section
86!> \param section the section to create
87!> \author teo
88! **************************************************************************************************
89 SUBROUTINE create_properties_section(section)
90 TYPE(section_type), POINTER :: section
91
92 TYPE(keyword_type), POINTER :: keyword
93 TYPE(section_type), POINTER :: subsection
94
95 cpassert(.NOT. ASSOCIATED(section))
96 CALL section_create(section, __location__, name="PROPERTIES", &
97 description="This section is used to set up the PROPERTIES calculation.", &
98 n_keywords=0, n_subsections=6, repeats=.false.)
99
100 NULLIFY (subsection, keyword)
101
102 CALL create_linres_section(subsection, create_subsections=.true.)
103 CALL section_add_subsection(section, subsection)
104 CALL section_release(subsection)
105
106 CALL create_et_coupling_section(subsection)
107 CALL section_add_subsection(section, subsection)
108 CALL section_release(subsection)
109
110 CALL create_resp_section(subsection)
111 CALL section_add_subsection(section, subsection)
112 CALL section_release(subsection)
113
114 CALL create_atprop_section(subsection)
115 CALL section_add_subsection(section, subsection)
116 CALL section_release(subsection)
117
118 CALL cp_print_key_section_create(subsection, __location__, name="FIT_CHARGE", &
119 description="This section is used to print the density derived atomic point charges. "// &
120 "The fit of the charges is controlled through the DENSITY_FITTING section", &
121 print_level=high_print_level, filename="__STD_OUT__")
122 CALL keyword_create(keyword, __location__, name="TYPE_OF_DENSITY", &
123 description="Specifies the type of density used for the fitting", &
124 usage="TYPE_OF_DENSITY (FULL|SPIN)", &
125 enum_c_vals=s2a("FULL", "SPIN"), &
126 enum_i_vals=[do_full_density, do_spin_density], &
127 enum_desc=s2a("Full density", "Spin density"), &
128 default_i_val=do_full_density)
129 CALL section_add_keyword(subsection, keyword)
130 CALL keyword_release(keyword)
131 CALL section_add_subsection(section, subsection)
132 CALL section_release(subsection)
133
134 CALL create_tddfpt2_section(subsection)
135 CALL section_add_subsection(section, subsection)
136 CALL section_release(subsection)
137
138 CALL create_rixs_section(subsection)
139 CALL section_add_subsection(section, subsection)
140 CALL section_release(subsection)
141
142 CALL create_kubo_transport_section(subsection)
143 CALL section_add_subsection(section, subsection)
144 CALL section_release(subsection)
145
146 CALL create_bandstructure_section(subsection)
147 CALL section_add_subsection(section, subsection)
148 CALL section_release(subsection)
149
150 CALL create_tipscan_section(subsection)
151 CALL section_add_subsection(section, subsection)
152 CALL section_release(subsection)
153
154 END SUBROUTINE create_properties_section
155
156! **************************************************************************************************
157!> \brief creates the input structure used to activate finite-volume Kubo transport
158! **************************************************************************************************
159
160 SUBROUTINE create_kubo_transport_section(section)
161 TYPE(section_type), POINTER :: section
162 TYPE(keyword_type), POINTER :: keyword
163
164 cpassert(.NOT. ASSOCIATED(section))
165
166 NULLIFY (keyword)
167
168 CALL section_create(section, __location__, name="KUBO_TRANSPORT", &
169 description="Finite-volume Kubo-Greenwood transport coefficients from the "// &
170 "converged Quickstep Hamiltonian, overlap matrix, and atomic geometry. "// &
171 "For one- and two-dimensional cells, transport is projected onto the "// &
172 "periodic subspace and normalized by the periodic length or area.", &
173 n_keywords=8, n_subsections=0, repeats=.false., &
174 citations=[kuhneheskeprodan2020])
175
176 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
177 description="Controls the activation of the Kubo transport calculation.", &
178 default_l_val=.false., &
179 lone_keyword_l_val=.true.)
180 CALL section_add_keyword(section, keyword)
181 CALL keyword_release(keyword)
182
183 CALL keyword_create(keyword, __location__, name="METHOD", &
184 description="Transport algorithm. DIAGONALIZATION evaluates the finite-volume "// &
185 "Kubo-Greenwood expression from the explicit spectrum. TD and CHEBYSHEV are "// &
186 "reserved for future diagonalization-free implementations.", &
187 usage="METHOD DIAGONALIZATION", &
188 n_var=1, type_of_var=char_t, default_c_val="DIAGONALIZATION")
189 CALL section_add_keyword(section, keyword)
190 CALL keyword_release(keyword)
191
192 CALL keyword_create(keyword, __location__, name="TEMPERATURE", &
193 description="Electronic temperature used in the Fermi operator.", &
194 usage="TEMPERATURE 1.0", &
195 default_r_val=cp_unit_to_cp2k(value=1.0_dp, unit_str="K"), &
196 n_var=1, type_of_var=real_t, unit_str="K")
197 CALL section_add_keyword(section, keyword)
198 CALL keyword_release(keyword)
199
200 CALL keyword_create(keyword, __location__, name="DISSIPATION", &
201 description="Dissipation/broadening parameter in the finite-temperature "// &
202 "Kubo formula.", &
203 usage="DISSIPATION 300.0", &
204 default_r_val=cp_unit_to_cp2k(value=300.0_dp, unit_str="K"), &
205 n_var=1, type_of_var=real_t, unit_str="K")
206 CALL section_add_keyword(section, keyword)
207 CALL keyword_release(keyword)
208
209 CALL keyword_create(keyword, __location__, name="ENERGY_RANGE", &
210 description="Absolute chemical-potential range. The default 0 0 uses the "// &
211 "full eigenvalue range of the finite-volume Hamiltonian.", &
212 usage="ENERGY_RANGE -0.5 0.5", &
213 default_r_vals=[0.0_dp, 0.0_dp], n_var=2, type_of_var=real_t, &
214 unit_str="hartree")
215 CALL section_add_keyword(section, keyword)
216 CALL keyword_release(keyword)
217
218 CALL keyword_create(keyword, __location__, name="NEUTRAL_MU", &
219 description="Optional fixed neutral chemical potential. If omitted, the "// &
220 "neutral point is found from the eigenvalue spectrum and total electron count.", &
221 usage="NEUTRAL_MU 0.245467619658419", &
222 n_var=1, type_of_var=real_t, unit_str="hartree")
223 CALL section_add_keyword(section, keyword)
224 CALL keyword_release(keyword)
225
226 CALL keyword_create(keyword, __location__, name="N_MU", &
227 description="Number of chemical-potential grid points.", &
228 usage="N_MU 200", &
229 default_i_val=200, n_var=1, type_of_var=integer_t)
230 CALL section_add_keyword(section, keyword)
231 CALL keyword_release(keyword)
232
233 CALL keyword_create(keyword, __location__, name="NEUTRAL_GRID", &
234 description="Number of grid points used to locate the neutral chemical potential.", &
235 usage="NEUTRAL_GRID 10000", &
236 default_i_val=10000, n_var=1, type_of_var=integer_t)
237 CALL section_add_keyword(section, keyword)
238 CALL keyword_release(keyword)
239
240 END SUBROUTINE create_kubo_transport_section
241
242! **************************************************************************************************
243!> \brief creates the input structure used to activate
244!> a resonant inelastic xray scattering (RIXS) calculation
245! **************************************************************************************************
246
247 SUBROUTINE create_rixs_section(section)
248 TYPE(section_type), POINTER :: section
249 TYPE(section_type), POINTER :: subsection, print_key
250 TYPE(keyword_type), POINTER :: keyword
251
252 cpassert(.NOT. ASSOCIATED(section))
253
254 NULLIFY (keyword, subsection, print_key)
255
256 CALL section_create(section, __location__, name="RIXS", &
257 description="Resonant Inelastic Xray Scattering using XAS_TDP and TDDFPT.", &
258 n_keywords=1, n_subsections=3, repeats=.false., &
259 citations=[vazdacruz2021])
260
261 CALL keyword_create(keyword, __location__, &
262 name="_SECTION_PARAMETERS_", &
263 description="Controls the activation of the RIXS procedure", &
264 default_l_val=.false., &
265 lone_keyword_l_val=.true.)
266 CALL section_add_keyword(section, keyword)
267 CALL keyword_release(keyword)
268
269 CALL keyword_create(keyword, __location__, name="CORE_STATES", &
270 description="Number of core excited states to be used in the RIXS "// &
271 "calculation. Restricting this number reduces computational cost. "// &
272 "-1 means all available core states will be used.", &
273 n_var=1, type_of_var=integer_t, default_i_val=-1)
274 CALL section_add_keyword(section, keyword)
275 CALL keyword_release(keyword)
276
277 CALL keyword_create(keyword, __location__, name="VALENCE_STATES", &
278 description="Number of valence excited states to be used in the RIXS "// &
279 "calculation. Restricting this number reduces computational cost, but "// &
280 "removes spectral features corresponding to higher excitations. Should be "// &
281 "used with care. -1 means all available valence states will be used.", &
282 n_var=1, type_of_var=integer_t, default_i_val=-1)
283 CALL section_add_keyword(section, keyword)
284 CALL keyword_release(keyword)
285
286 CALL create_tddfpt2_section(subsection)
287 CALL section_add_subsection(section, subsection)
288 CALL section_release(subsection)
289
290 CALL create_xas_tdp_section(subsection)
291 CALL section_add_subsection(section, subsection)
292 CALL section_release(subsection)
293
294 CALL section_create(subsection, __location__, "PRINT", "Controls the printing of information "// &
295 "during RIXS calculations", repeats=.false.)
296
297 CALL cp_print_key_section_create(print_key, __location__, name="SPECTRUM", &
298 description="Controles the printing of the RIXS spectrum "// &
299 "in output files", &
300 print_level=low_print_level, filename="", &
301 common_iter_levels=3)
302 CALL section_add_subsection(subsection, print_key)
303 CALL section_release(print_key)
304
305 CALL section_add_subsection(section, subsection)
306 CALL section_release(subsection)
307
308 END SUBROUTINE create_rixs_section
309
310! **************************************************************************************************
311!> \brief creates the input structure used to activate
312!> a linear response calculation
313!> Available properties : none
314!> \param section the section to create
315!> \param create_subsections indicates whether or not subsections should be created
316!> \param default_set_tdlr default parameters to be used if called from TDDFPT
317!> \author MI
318! **************************************************************************************************
319 SUBROUTINE create_linres_section(section, create_subsections, default_set_tdlr)
320 TYPE(section_type), POINTER :: section
321 LOGICAL, INTENT(in) :: create_subsections
322 LOGICAL, INTENT(IN), OPTIONAL :: default_set_tdlr
323
324 INTEGER :: def_max_iter, def_precond
325 REAL(kind=dp) :: def_egap, def_eps, def_eps_filter
326 TYPE(keyword_type), POINTER :: keyword
327 TYPE(section_type), POINTER :: print_key, subsection
328
329 CHARACTER(len=256) :: desc
330
331 NULLIFY (keyword, print_key)
332
333 IF (PRESENT(default_set_tdlr)) THEN
334 def_egap = 0.02_dp
335 def_eps = 1.0e-10_dp
336 def_eps_filter = 1.0e-15_dp
337 def_max_iter = 100
338 def_precond = ot_precond_full_single_inverse
339 desc = "Controls the parameters of the LINRES force calculations for excited states."
340 ELSE
341 def_egap = 0.2_dp
342 def_eps = 1.e-6_dp
343 def_eps_filter = 0.0_dp
344 def_max_iter = 50
345 def_precond = ot_precond_none
346 desc = "The linear response is used to calculate one of the following properties: nmr, epr, raman, ..."
347 END IF
348
349 cpassert(.NOT. ASSOCIATED(section))
350 CALL section_create(section, __location__, name="linres", &
351 description=desc, n_keywords=5, n_subsections=2, repeats=.false., &
352 citations=[putrino2000])
353
354 CALL keyword_create(keyword, __location__, name="EPS", &
355 description="target accuracy for the convergence of the conjugate gradient.", &
356 usage="EPS 1.e-6", default_r_val=def_eps)
357 CALL section_add_keyword(section, keyword)
358 CALL keyword_release(keyword)
359
360 CALL keyword_create(keyword, __location__, name="EPS_FILTER", &
361 description="Filter threshold for response density matrix.", &
362 usage="EPS_FILTER 1.e-8", default_r_val=def_eps_filter)
363 CALL section_add_keyword(section, keyword)
364 CALL keyword_release(keyword)
365
366 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
367 description="Maximum number of conjugate gradient iteration to be performed for one optimization.", &
368 usage="MAX_ITER 200", default_i_val=def_max_iter)
369 CALL section_add_keyword(section, keyword)
370 CALL keyword_release(keyword)
371
372 CALL keyword_create(keyword, __location__, name="RESTART_EVERY", &
373 description="Restart the conjugate gradient after the specified number of iterations.", &
374 usage="RESTART_EVERY 200", default_i_val=50)
375 CALL section_add_keyword(section, keyword)
376 CALL keyword_release(keyword)
377
378 CALL keyword_create( &
379 keyword, __location__, name="PRECONDITIONER", &
380 description="Type of preconditioner to be used with all minimization schemes. "// &
381 "They differ in effectiveness, cost of construction, cost of application. "// &
382 "Properly preconditioned minimization can be orders of magnitude faster than doing nothing.", &
383 usage="PRECONDITIONER FULL_ALL", &
384 default_i_val=def_precond, &
385 enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "FULL_SINGLE", "FULL_KINETIC", "FULL_S_INVERSE", &
386 "NONE"), &
387 enum_desc=s2a("Most effective state selective preconditioner based on diagonalization, "// &
388 "requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. "// &
389 "This preconditioner is recommended for almost all systems, except very large systems where "// &
390 "make_preconditioner would dominate the total computational cost.", &
391 "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
392 "but cheaper to construct, "// &
393 "might be somewhat less robust. Recommended for large systems.", &
394 "Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply. ", &
395 "Cholesky inversion of S and T, fast construction, robust, and relatively good, "// &
396 "use for very large systems.", &
397 "Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.", &
398 "skip preconditioning"), &
399 enum_i_vals=[ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, &
400 ot_precond_full_kinetic, ot_precond_s_inverse, ot_precond_none])
401 CALL section_add_keyword(section, keyword)
402 CALL keyword_release(keyword)
403
404 CALL keyword_create(keyword, __location__, name="ENERGY_GAP", &
405 description="Energy gap estimate [a.u.] for preconditioning", &
406 usage="ENERGY_GAP 0.1", &
407 default_r_val=def_egap)
408 CALL section_add_keyword(section, keyword)
409 CALL keyword_release(keyword)
410
411 CALL keyword_create(keyword, __location__, name="EVERY_N_STEP", &
412 description="Perform a linear response calculation every N-th step for MD run", &
413 usage="EVERY_N_STEP 50", default_i_val=1)
414 CALL section_add_keyword(section, keyword)
415 CALL keyword_release(keyword)
416
417 CALL keyword_create(keyword, __location__, name="RESTART", &
418 description="Restart the response calculation if the restart file exists", &
419 usage="RESTART", &
420 default_l_val=.false., lone_keyword_l_val=.true.)
421 CALL section_add_keyword(section, keyword)
422 CALL keyword_release(keyword)
423
424 CALL keyword_create(keyword, __location__, name="WFN_RESTART_FILE_NAME", &
425 variants=["RESTART_FILE_NAME"], &
426 description="Root of the file names where to read the response functions from "// &
427 "which to restart the calculation of the linear response", &
428 usage="WFN_RESTART_FILE_NAME <FILENAME>", &
429 type_of_var=lchar_t)
430 CALL section_add_keyword(section, keyword)
431 CALL keyword_release(keyword)
432
433 IF (create_subsections) THEN
434 NULLIFY (subsection)
435
436 CALL create_localize_section(subsection)
437 CALL section_add_subsection(section, subsection)
438 CALL section_release(subsection)
439
440 CALL create_current_section(subsection)
441 CALL section_add_subsection(section, subsection)
442 CALL section_release(subsection)
443
444 CALL create_nmr_section(subsection)
445 CALL section_add_subsection(section, subsection)
446 CALL section_release(subsection)
447
448 CALL create_spin_spin_section(subsection)
449 CALL section_add_subsection(section, subsection)
450 CALL section_release(subsection)
451
452 CALL create_epr_section(subsection)
453 CALL section_add_subsection(section, subsection)
454 CALL section_release(subsection)
455
456 CALL create_polarizability_section(subsection)
457 CALL section_add_subsection(section, subsection)
458 CALL section_release(subsection)
459
460 CALL create_dcdr_section(subsection)
461 CALL section_add_subsection(section, subsection)
462 CALL section_release(subsection)
463
464 CALL create_vcd_section(subsection)
465 CALL section_add_subsection(section, subsection)
466 CALL section_release(subsection)
467
468 CALL section_create(subsection, __location__, name="PRINT", &
469 description="printing of information during the linear response calculation", &
470 repeats=.false.)
471
472 CALL cp_print_key_section_create( &
473 print_key, __location__, "program_run_info", &
474 description="Controls the printing of basic iteration information during the LINRES calculation", &
475 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
476 CALL section_add_subsection(subsection, print_key)
477 CALL section_release(print_key)
478
479 CALL cp_print_key_section_create(print_key, __location__, "RESTART", &
480 description="Controls the dumping of restart file of the response wavefunction. "// &
481 "For each set of response functions, i.e. for each perturbation, "// &
482 "one different restart file is dumped. These restart files should be "// &
483 "employed only to restart the same type of LINRES calculation, "// &
484 "i.e. with the same perturbation.", &
485 print_level=low_print_level, common_iter_levels=3, each_iter_names=s2a("ITER"), &
486 add_last=add_last_numeric, each_iter_values=[3], filename="")
487 CALL section_add_subsection(subsection, print_key)
488 CALL section_release(print_key)
489
490 CALL section_add_subsection(section, subsection)
491 CALL section_release(subsection)
492
493 END IF
494
495 END SUBROUTINE create_linres_section
496
497! **************************************************************************************************
498!> \brief creates the input structure used to activate
499!> calculation of position perturbation DFPT
500!> \param section ...
501!> \author Sandra Luber, Edward Ditler
502! **************************************************************************************************
503 SUBROUTINE create_dcdr_section(section)
504
505 TYPE(section_type), POINTER :: section
506
507 LOGICAL :: failure
508 TYPE(keyword_type), POINTER :: keyword
509 TYPE(section_type), POINTER :: print_key, subsection
510
511 failure = .false.
512 NULLIFY (keyword, print_key, subsection)
513
514 cpassert(.NOT. ASSOCIATED(section))
515
516 IF (.NOT. failure) THEN
517 CALL section_create(section, __location__, name="DCDR", &
518 description="Compute analytical gradients the dipole moments.", &
519 n_keywords=50, n_subsections=1, repeats=.false.)
520
521 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
522 description="controls the activation of the APT calculation", &
523 usage="&DCDR T", &
524 default_l_val=.false., &
525 lone_keyword_l_val=.true.)
526 CALL section_add_keyword(section, keyword)
527 CALL keyword_release(keyword)
528
529 CALL keyword_create(keyword, __location__, name="LIST_OF_ATOMS", &
530 description="Specifies a list of atoms.", &
531 usage="LIST_OF_ATOMS {integer} {integer} .. {integer}", repeats=.true., &
532 n_var=-1, type_of_var=integer_t)
533 CALL section_add_keyword(section, keyword)
534 CALL keyword_release(keyword)
535
536 CALL keyword_create(keyword, __location__, name="DISTRIBUTED_ORIGIN", &
537 variants=["DO_GAUGE"], &
538 description="Use the distributed origin (DO) gauge?", &
539 usage="DISTRIBUTED_ORIGIN T", &
540 default_l_val=.false., lone_keyword_l_val=.true.)
541 CALL section_add_keyword(section, keyword)
542 CALL keyword_release(keyword)
543
544 CALL keyword_create(keyword, __location__, name="ORBITAL_CENTER", &
545 description="The orbital center.", &
546 usage="ORBITAL_CENTER WANNIER", &
547 default_i_val=current_orb_center_wannier, &
548 enum_c_vals=s2a("WANNIER", "COMMON", "ATOM", "BOX"), &
549 enum_desc=s2a("Use the Wannier centers.", &
550 "Use a common center (works only for an isolate molecule).", &
551 "Use the atoms as center.", &
552 "Boxing."), &
553 enum_i_vals=[current_orb_center_wannier, current_orb_center_common, &
554 current_orb_center_atom, current_orb_center_box])
555 CALL section_add_keyword(section, keyword)
556 CALL keyword_release(keyword)
557
558 CALL keyword_create(keyword, __location__, name="REFERENCE", &
559 description="Gauge origin of the velocity gauge factor.", &
560 enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
561 enum_desc=s2a("Use Center of Mass", &
562 "Use Center of Atomic Charges", &
563 "Use User-defined Point", &
564 "Use Origin of Coordinate System"), &
565 enum_i_vals=[use_mom_ref_com, &
566 use_mom_ref_coac, &
567 use_mom_ref_user, &
568 use_mom_ref_zero], &
569 default_i_val=use_mom_ref_zero)
570 CALL section_add_keyword(section, keyword)
571 CALL keyword_release(keyword)
572
573 CALL keyword_create(keyword, __location__, name="REFERENCE_POINT", &
574 description="User-defined reference point of the velocity gauge factor.", &
575 usage="REFERENCE_POINT x y z", &
576 repeats=.false., n_var=3, type_of_var=real_t, unit_str='bohr')
577 CALL section_add_keyword(section, keyword)
578 CALL keyword_release(keyword)
579
580 CALL keyword_create(keyword, __location__, name="Z_MATRIX_METHOD", &
581 description="Use Z_matrix method to solve the response equation", &
582 usage="Z_MATRIX_METHOD T", &
583 default_l_val=.false., lone_keyword_l_val=.true.)
584 CALL section_add_keyword(section, keyword)
585 CALL keyword_release(keyword)
586
587 CALL keyword_create(keyword, __location__, name="APT_FD", &
588 description="Use numerical differentiation to compute the APT, "// &
589 "switches off the calculation of dcdr analytical derivatives. "// &
590 "Requires RUN_TYPE = ENERGY_FORCE or MD.", &
591 usage="APT_FD T", &
592 default_l_val=.false., lone_keyword_l_val=.true.)
593 CALL section_add_keyword(section, keyword)
594 CALL keyword_release(keyword)
595
596 CALL keyword_create(keyword, __location__, name="APT_FD_DE", &
597 description="Electric field strength (atomic units) to use for finite differences", &
598 repeats=.false., &
599 n_var=1, &
600 type_of_var=real_t, &
601 default_r_val=0.0003_dp, &
602 usage="APT_FD_DE 1.0E-4")
603 CALL section_add_keyword(section, keyword)
604 CALL keyword_release(keyword)
605
606 CALL keyword_create(keyword, __location__, name="APT_FD_METHOD", &
607 description="Numerical differentiation method", &
608 usage="APT_FD_METHOD FD", &
609 default_i_val=1, &
610 !enum_c_vals=s2a("FD", "2PNT"), &
611 enum_c_vals=s2a("2PNT"), &
612 !enum_desc=s2a("Forward differences.", &
613 ! "Symmetric two-point differences."), &
614 enum_desc=s2a("Symmetric two-point differences."), &
615 !enum_i_vals=(/0, 1/))
616 enum_i_vals=[1])
617 CALL section_add_keyword(section, keyword)
618 CALL keyword_release(keyword)
619
620 NULLIFY (subsection)
621 CALL section_create(subsection, __location__, name="PRINT", &
622 description="print results of the magnetic dipole moment calculation", &
623 repeats=.false.)
624
625 CALL cp_print_key_section_create(print_key, __location__, "APT", &
626 description="Controls the printing of the electric dipole gradient", &
627 print_level=low_print_level, add_last=add_last_numeric, filename="")
628 CALL section_add_subsection(subsection, print_key)
629 CALL section_release(print_key)
630
631 CALL section_add_subsection(section, subsection)
632 CALL section_release(subsection)
633
634 NULLIFY (subsection)
635 CALL create_interp_section(subsection)
636 CALL section_add_subsection(section, subsection)
637 CALL section_release(subsection)
638
639 END IF
640
641 END SUBROUTINE create_dcdr_section
642
643! **************************************************************************************************
644!> \brief creates the input structure used to activate
645!> calculation of VCD spectra using DFPT
646!> \param section ...
647!> \author Sandra Luber, Tomas Zimmermann, Edward Ditler
648! **************************************************************************************************
649 SUBROUTINE create_vcd_section(section)
650
651 TYPE(section_type), POINTER :: section
652
653 TYPE(keyword_type), POINTER :: keyword
654 TYPE(section_type), POINTER :: print_key, subsection
655
656 NULLIFY (keyword, print_key, subsection)
657
658 cpassert(.NOT. ASSOCIATED(section))
659
660 CALL section_create(section, __location__, name="VCD", &
661 description="Carry out a VCD calculation.", &
662 n_keywords=50, n_subsections=1, repeats=.false.)
663
664 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
665 description="controls the activation of the APT/AAT calculation", &
666 usage="&VCD T", &
667 default_l_val=.false., &
668 lone_keyword_l_val=.true.)
669 CALL section_add_keyword(section, keyword)
670 CALL keyword_release(keyword)
671
672 CALL keyword_create(keyword, __location__, name="LIST_OF_ATOMS", &
673 description="Specifies a list of atoms.", &
674 usage="LIST_OF_ATOMS {integer} {integer} .. {integer}", repeats=.true., &
675 n_var=-1, type_of_var=integer_t)
676 CALL section_add_keyword(section, keyword)
677 CALL keyword_release(keyword)
678
679 CALL keyword_create(keyword, __location__, name="DISTRIBUTED_ORIGIN", &
680 variants=["DO_GAUGE"], &
681 description="Use the distributed origin (DO) gauge?", &
682 usage="DISTRIBUTED_ORIGIN T", &
683 default_l_val=.false., lone_keyword_l_val=.true.)
684 CALL section_add_keyword(section, keyword)
685 CALL keyword_release(keyword)
686
687 CALL keyword_create(keyword, __location__, name="ORIGIN_DEPENDENT_MFP", &
688 description="Use the origin dependent MFP operator.", &
689 usage="ORIGIN_DEPENDENT_MFP T", &
690 default_l_val=.false., lone_keyword_l_val=.true.)
691 CALL section_add_keyword(section, keyword)
692 CALL keyword_release(keyword)
693
694 CALL keyword_create(keyword, __location__, name="ORBITAL_CENTER", &
695 description="The orbital center.", &
696 usage="ORBITAL_CENTER WANNIER", &
697 default_i_val=current_orb_center_wannier, &
698 enum_c_vals=s2a("WANNIER", "COMMON", "ATOM", "BOX"), &
699 enum_desc=s2a("Use the Wannier centers.", &
700 "Use a common center (works only for an isolate molecule).", &
701 "Use the atoms as center.", &
702 "Boxing."), &
703 enum_i_vals=[current_orb_center_wannier, current_orb_center_common, &
704 current_orb_center_atom, current_orb_center_box])
705 CALL section_add_keyword(section, keyword)
706 CALL keyword_release(keyword)
707
708 ! The origin of the magnetic dipole operator (r - MAGNETIC_ORIGIN) x momentum
709 CALL keyword_create(keyword, __location__, name="MAGNETIC_ORIGIN", &
710 description="Gauge origin of the magnetic dipole operator.", &
711 enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
712 enum_desc=s2a("Use Center of Mass", &
713 "Use Center of Atomic Charges", &
714 "Use User-defined Point", &
715 "Use Origin of Coordinate System"), &
716 enum_i_vals=[use_mom_ref_com, &
717 use_mom_ref_coac, &
718 use_mom_ref_user, &
719 use_mom_ref_zero], &
720 default_i_val=use_mom_ref_zero)
721 CALL section_add_keyword(section, keyword)
722 CALL keyword_release(keyword)
723
724 CALL keyword_create(keyword, __location__, name="MAGNETIC_ORIGIN_REFERENCE", &
725 description="User-defined reference point of the magnetic dipole operator.", &
726 usage="MAGNETIC_ORIGIN_REFERENCE x y z", &
727 repeats=.false., n_var=3, type_of_var=real_t, unit_str='bohr')
728 CALL section_add_keyword(section, keyword)
729 CALL keyword_release(keyword)
730
731 ! The origin of the coordinate system
732 CALL keyword_create(keyword, __location__, name="SPATIAL_ORIGIN", &
733 description="Gauge origin of the velocity gauge factor/spatial origin.", &
734 enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
735 enum_desc=s2a("Use Center of Mass", &
736 "Use Center of Atomic Charges", &
737 "Use User-defined Point", &
738 "Use Origin of Coordinate System"), &
739 enum_i_vals=[use_mom_ref_com, &
740 use_mom_ref_coac, &
741 use_mom_ref_user, &
742 use_mom_ref_zero], &
743 default_i_val=use_mom_ref_zero)
744 CALL section_add_keyword(section, keyword)
745 CALL keyword_release(keyword)
746
747 CALL keyword_create(keyword, __location__, name="SPATIAL_ORIGIN_REFERENCE", &
748 description="User-defined reference point of the velocity gauge factor/spatial origin.", &
749 usage="SPATIAL_ORIGIN_REFERENCE x y z", &
750 repeats=.false., n_var=3, type_of_var=real_t, unit_str='bohr')
751 CALL section_add_keyword(section, keyword)
752 CALL keyword_release(keyword)
753
754 NULLIFY (subsection)
755 CALL section_create(subsection, __location__, name="PRINT", &
756 description="print results of the magnetic dipole moment calculation", &
757 repeats=.false.)
758
759 CALL cp_print_key_section_create(print_key, __location__, "VCD", &
760 description="Controls the printing of the APTs and AATs", &
761 print_level=low_print_level, add_last=add_last_numeric, filename="")
762 CALL section_add_subsection(subsection, print_key)
763 CALL section_release(print_key)
764
765 CALL section_add_subsection(section, subsection)
766 CALL section_release(subsection)
767
768 NULLIFY (subsection)
769 CALL create_interp_section(subsection)
770 CALL section_add_subsection(section, subsection)
771 CALL section_release(subsection)
772
773 END SUBROUTINE create_vcd_section
774
775! **************************************************************************************************
776!> \brief creates the input structure used to activate
777!> calculation of induced current DFPT
778!> Available properties : none
779!> \param section the section to create
780!> \author MI/VW
781! **************************************************************************************************
782 SUBROUTINE create_current_section(section)
783 TYPE(section_type), POINTER :: section
784
785 TYPE(keyword_type), POINTER :: keyword
786 TYPE(section_type), POINTER :: print_key, subsection
787
788 NULLIFY (keyword, print_key, subsection)
789
790 cpassert(.NOT. ASSOCIATED(section))
791 CALL section_create(section, __location__, name="current", &
792 description="The induced current density is calculated by DFPT.", &
793 n_keywords=4, n_subsections=1, repeats=.false., &
794 citations=[sebastiani2001, weber2009])
795
796 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
797 description="controls the activation of the induced current calculation", &
798 usage="&CURRENT T", &
799 default_l_val=.false., &
800 lone_keyword_l_val=.true.)
801 CALL section_add_keyword(section, keyword)
802 CALL keyword_release(keyword)
803
804 CALL keyword_create(keyword, __location__, name="GAUGE", &
805 description="The gauge used to compute the induced current within GAPW.", &
806 usage="GAUGE R", &
807 default_i_val=current_gauge_r_and_step_func, &
808 enum_c_vals=s2a("R", "R_AND_STEP_FUNCTION", "ATOM"), &
809 enum_desc=s2a("Position gauge (doesnt work well).", &
810 "Position and step function for the soft and the local parts, respectively.", &
811 "Atoms."), &
812 enum_i_vals=[current_gauge_r, current_gauge_r_and_step_func, current_gauge_atom])
813 CALL section_add_keyword(section, keyword)
814 CALL keyword_release(keyword)
815
816 CALL keyword_create(keyword, __location__, name="GAUGE_ATOM_RADIUS", &
817 description="Build the gauge=atom using only the atoms within this radius.", &
818 usage="GAUGE_ATOM_RADIUS 10.0", &
819 type_of_var=real_t, &
820 default_r_val=cp_unit_to_cp2k(value=4.0_dp, unit_str="angstrom"), &
821 unit_str="angstrom")
822 CALL section_add_keyword(section, keyword)
823 CALL keyword_release(keyword)
824
825 CALL keyword_create(keyword, __location__, name="USE_OLD_GAUGE_ATOM", &
826 description="Use the old way to compute the gauge.", &
827 usage="USE_OLD_GAUGE_ATOM T", &
828 default_l_val=.true., lone_keyword_l_val=.true.)
829 CALL section_add_keyword(section, keyword)
830 CALL keyword_release(keyword)
831
832 CALL keyword_create(keyword, __location__, name="ORBITAL_CENTER", &
833 description="The orbital center.", &
834 usage="ORBITAL_CENTER WANNIER", &
835 default_i_val=current_orb_center_wannier, &
836 enum_c_vals=s2a("WANNIER", "COMMON", "ATOM", "BOX"), &
837 enum_desc=s2a("Use the Wannier centers.", &
838 "Use a common center (works only for an isolate molecule).", &
839 "Use the atoms as center.", &
840 "Boxing."), &
841 enum_i_vals=[current_orb_center_wannier, current_orb_center_common, &
842 current_orb_center_atom, current_orb_center_box])
843 CALL section_add_keyword(section, keyword)
844 CALL keyword_release(keyword)
845
846 CALL keyword_create(keyword, __location__, name="COMMON_CENTER", &
847 description="The common center ", usage="COMMON_CENTER 0.0 1.0 0.0", &
848 n_var=3, default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp], type_of_var=real_t, &
849 unit_str="angstrom")
850 CALL section_add_keyword(section, keyword)
851 CALL keyword_release(keyword)
852
853 CALL keyword_create(keyword, __location__, name="NBOX", &
854 description="How many boxes along each directions ", usage="NBOX 6 6 5", &
855 n_var=3, default_i_vals=[4, 4, 4], type_of_var=integer_t)
856 CALL section_add_keyword(section, keyword)
857 CALL keyword_release(keyword)
858
859 CALL keyword_create(keyword, __location__, name="CHI_PBC", &
860 description="Calculate the succeptibility correction to the shift with PBC", &
861 usage="CHI_PBC T", &
862 default_l_val=.false., lone_keyword_l_val=.true.)
863 CALL section_add_keyword(section, keyword)
864 CALL keyword_release(keyword)
865
866 CALL keyword_create(keyword, __location__, name="FORCE_NO_FULL", &
867 description="Avoid the calculation of the state dependent perturbation term, "// &
868 "even if the orbital centers are set at Wannier centers or at Atom centers", &
869 usage="FORCE_NO_FULL T", &
870 default_l_val=.false., lone_keyword_l_val=.true.)
871 CALL section_add_keyword(section, keyword)
872 CALL keyword_release(keyword)
873
874 CALL keyword_create(keyword, __location__, name="SELECTED_STATES_ON_ATOM_LIST", &
875 description="Indexes of the atoms for selecting"// &
876 " the states to be used for the response calculations.", &
877 usage="SELECTED_STATES_ON_ATOM_LIST 1 2 10", &
878 n_var=-1, type_of_var=integer_t, repeats=.true.)
879 CALL section_add_keyword(section, keyword)
880 CALL keyword_release(keyword)
881
882 CALL keyword_create(keyword, __location__, name="SELECTED_STATES_ATOM_RADIUS", &
883 description="Select all the states included in the given radius around each atoms "// &
884 "in SELECTED_STATES_ON_ATOM_LIST.", &
885 usage="SELECTED_STATES_ATOM_RADIUS 2.0", &
886 type_of_var=real_t, &
887 default_r_val=cp_unit_to_cp2k(value=4.0_dp, unit_str="angstrom"), &
888 unit_str="angstrom")
889 CALL section_add_keyword(section, keyword)
890 CALL keyword_release(keyword)
891
892 CALL keyword_create(keyword, __location__, name="RESTART_CURRENT", &
893 description="Restart the induced current density calculation"// &
894 " from a previous run (not working yet).", &
895 usage="RESTART_CURRENT", default_l_val=.false., &
896 lone_keyword_l_val=.true.)
897 CALL section_add_keyword(section, keyword)
898 CALL keyword_release(keyword)
899
900 NULLIFY (subsection)
901 CALL section_create(subsection, __location__, name="PRINT", &
902 description="print results of induced current density calculation", &
903 repeats=.false.)
904
905 CALL cp_print_key_section_create(print_key, __location__, "CURRENT_CUBES", &
906 description="Controls the printing of the induced current density (not working yet).", &
907 print_level=high_print_level, add_last=add_last_numeric, filename="")
908 CALL keyword_create(keyword, __location__, name="stride", &
909 description="The stride (X,Y,Z) used to write the cube file "// &
910 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
911 " 1 number valid for all components (not working yet).", &
912 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
913 CALL section_add_keyword(print_key, keyword)
914 CALL keyword_release(keyword)
915 CALL keyword_create(keyword, __location__, name="APPEND", &
916 description="append the cube files when they already exist", &
917 default_l_val=.false., lone_keyword_l_val=.true.)
918 CALL section_add_keyword(print_key, keyword)
919 CALL keyword_release(keyword)
920
921 CALL section_add_subsection(subsection, print_key)
922 CALL section_release(print_key)
923
924 CALL cp_print_key_section_create(print_key, __location__, "RESPONSE_FUNCTION_CUBES", &
925 description="Controls the printing of the response functions (not working yet).", &
926 print_level=high_print_level, add_last=add_last_numeric, filename="")
927 CALL keyword_create(keyword, __location__, name="stride", &
928 description="The stride (X,Y,Z) used to write the cube file "// &
929 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
930 " 1 number valid for all components (not working yet).", &
931 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
932 CALL section_add_keyword(print_key, keyword)
933 CALL keyword_release(keyword)
934
935 CALL keyword_create(keyword, __location__, name="CUBES_LU_BOUNDS", &
936 variants=["CUBES_LU"], &
937 description="The lower and upper index of the states to be printed as cube (not working yet).", &
938 usage="CUBES_LU_BOUNDS integer integer", &
939 n_var=2, default_i_vals=[0, -2], type_of_var=integer_t)
940 CALL section_add_keyword(print_key, keyword)
941 CALL keyword_release(keyword)
942
943 CALL keyword_create(keyword, __location__, name="CUBES_LIST", &
944 description="Indexes of the states to be printed as cube files "// &
945 "This keyword can be repeated several times "// &
946 "(useful if you have to specify many indexes) (not working yet).", &
947 usage="CUBES_LIST 1 2", &
948 n_var=-1, type_of_var=integer_t, repeats=.true.)
949 CALL section_add_keyword(print_key, keyword)
950 CALL keyword_release(keyword)
951 CALL keyword_create(keyword, __location__, name="APPEND", &
952 description="append the cube files when they already exist", &
953 default_l_val=.false., lone_keyword_l_val=.true.)
954 CALL section_add_keyword(print_key, keyword)
955 CALL keyword_release(keyword)
956
957 CALL section_add_subsection(subsection, print_key)
958 CALL section_release(print_key)
959
960 CALL section_add_subsection(section, subsection)
961 CALL section_release(subsection)
962
963 NULLIFY (subsection)
964 CALL create_interp_section(subsection)
965 CALL section_add_subsection(section, subsection)
966 CALL section_release(subsection)
967
968 END SUBROUTINE create_current_section
969
970! **************************************************************************************************
971!> \brief creates the input structure used to activate
972!> calculation of NMR chemical shift using
973!> the induced current obtained from DFPT
974!> Available properties : none
975!> \param section the section to create
976!> \author MI/VW
977! **************************************************************************************************
978 SUBROUTINE create_nmr_section(section)
979 TYPE(section_type), POINTER :: section
980
981 TYPE(keyword_type), POINTER :: keyword
982 TYPE(section_type), POINTER :: print_key, subsection
983
984 NULLIFY (keyword, print_key, subsection)
985
986 cpassert(.NOT. ASSOCIATED(section))
987 CALL section_create(section, __location__, name="nmr", &
988 description="The chemical shift is calculated by DFPT.", &
989 n_keywords=5, n_subsections=1, repeats=.false., &
990 citations=[weber2009])
991
992 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
993 description="controls the activation of the nmr calculation", &
994 usage="&NMR T", &
995 default_l_val=.false., &
996 lone_keyword_l_val=.true.)
997 CALL section_add_keyword(section, keyword)
998 CALL keyword_release(keyword)
999
1000 CALL keyword_create(keyword, __location__, name="INTERPOLATE_SHIFT", &
1001 description="Calculate the soft part of the chemical shift by interpolation ", &
1002 usage="INTERPOLATE_SHIFT T", &
1003 default_l_val=.false., lone_keyword_l_val=.true.)
1004 CALL section_add_keyword(section, keyword)
1005 CALL keyword_release(keyword)
1006
1007 CALL keyword_create(keyword, __location__, name="NICS", &
1008 description="Calculate the chemical shift in a set of points"// &
1009 " given from an external file", usage="NICS", &
1010 default_l_val=.false., lone_keyword_l_val=.true.)
1011 CALL section_add_keyword(section, keyword)
1012 CALL keyword_release(keyword)
1013
1014 CALL keyword_create(keyword, __location__, name="NICS_FILE_NAME", &
1015 description="Name of the file with the NICS points coordinates", &
1016 usage="NICS_FILE_NAME nics_file", &
1017 default_lc_val="nics_file")
1018 CALL section_add_keyword(section, keyword)
1019 CALL keyword_release(keyword)
1020
1021 CALL keyword_create(keyword, __location__, name="RESTART_NMR", &
1022 description="Restart the NMR calculation from a previous run (NOT WORKING YET)", &
1023 usage="RESTART_NMR", default_l_val=.false., &
1024 lone_keyword_l_val=.true.)
1025 CALL section_add_keyword(section, keyword)
1026 CALL keyword_release(keyword)
1027
1028 CALL keyword_create(keyword, __location__, name="SHIFT_GAPW_RADIUS", &
1029 description="While computing the local part of the shift (GAPW), "// &
1030 "the integration is restricted to nuclei that are within this radius.", &
1031 usage="SHIFT_GAPW_RADIUS 20.0", &
1032 type_of_var=real_t, &
1033 default_r_val=cp_unit_to_cp2k(value=60.0_dp, unit_str="angstrom"), &
1034 unit_str="angstrom")
1035 CALL section_add_keyword(section, keyword)
1036 CALL keyword_release(keyword)
1037
1038 NULLIFY (subsection)
1039 CALL section_create(subsection, __location__, name="PRINT", &
1040 description="print results of nmr calculation", &
1041 repeats=.false.)
1042
1043 CALL cp_print_key_section_create(print_key, __location__, "RESPONSE_FUNCTION_CUBES", &
1044 description="Controls the printing of the response functions ", &
1045 print_level=high_print_level, add_last=add_last_numeric, filename="")
1046 CALL keyword_create(keyword, __location__, name="stride", &
1047 description="The stride (X,Y,Z) used to write the cube file "// &
1048 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1049 " 1 number valid for all components.", &
1050 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1051 CALL section_add_keyword(print_key, keyword)
1052 CALL keyword_release(keyword)
1053
1054 CALL keyword_create(keyword, __location__, name="CUBES_LU_BOUNDS", &
1055 variants=["CUBES_LU"], &
1056 description="The lower and upper index of the states to be printed as cube", &
1057 usage="CUBES_LU_BOUNDS integer integer", &
1058 n_var=2, default_i_vals=[0, -2], type_of_var=integer_t)
1059 CALL section_add_keyword(print_key, keyword)
1060 CALL keyword_release(keyword)
1061
1062 CALL keyword_create(keyword, __location__, name="CUBES_LIST", &
1063 description="Indexes of the states to be printed as cube files "// &
1064 "This keyword can be repeated several times "// &
1065 "(useful if you have to specify many indexes).", &
1066 usage="CUBES_LIST 1 2", &
1067 n_var=-1, type_of_var=integer_t, repeats=.true.)
1068 CALL section_add_keyword(print_key, keyword)
1069 CALL keyword_release(keyword)
1070 CALL keyword_create(keyword, __location__, name="APPEND", &
1071 description="append the cube files when they already exist", &
1072 default_l_val=.false., lone_keyword_l_val=.true.)
1073 CALL section_add_keyword(print_key, keyword)
1074 CALL keyword_release(keyword)
1075
1076 CALL section_add_subsection(subsection, print_key)
1077 CALL section_release(print_key)
1078
1079 CALL cp_print_key_section_create(print_key, __location__, "CHI_TENSOR", &
1080 description="Controls the printing of susceptibility", &
1081 print_level=high_print_level, add_last=add_last_numeric, filename="")
1082 CALL section_add_subsection(subsection, print_key)
1083 CALL section_release(print_key)
1084
1085 CALL cp_print_key_section_create(print_key, __location__, "SHIELDING_TENSOR", &
1086 description="Controls the printing of the chemical shift", &
1087 print_level=low_print_level, add_last=add_last_numeric, filename="")
1088
1089 CALL keyword_create(keyword, __location__, name="ATOMS_LU_BOUNDS", &
1090 variants=["ATOMS_LU"], &
1091 description="The lower and upper atomic index for which the tensor is printed", &
1092 usage="ATOMS_LU_BOUNDS integer integer", &
1093 n_var=2, default_i_vals=[0, -2], type_of_var=integer_t)
1094 CALL section_add_keyword(print_key, keyword)
1095 CALL keyword_release(keyword)
1096
1097 CALL keyword_create(keyword, __location__, name="ATOMS_LIST", &
1098 description="list of atoms for which the shift is printed into a file ", &
1099 usage="ATOMS_LIST 1 2", n_var=-1, &
1100 type_of_var=integer_t, repeats=.true.)
1101 CALL section_add_keyword(print_key, keyword)
1102 CALL keyword_release(keyword)
1103
1104 CALL section_add_subsection(subsection, print_key)
1105 CALL section_release(print_key)
1106
1107 CALL section_add_subsection(section, subsection)
1108 CALL section_release(subsection)
1109
1110 NULLIFY (subsection)
1111 CALL create_interp_section(subsection)
1112 CALL section_add_subsection(section, subsection)
1113 CALL section_release(subsection)
1114
1115 END SUBROUTINE create_nmr_section
1116
1117! **************************************************************************************************
1118!> \brief creates the input structure used to activate
1119!> calculation of NMR spin-spin coupling (implementation not operating)
1120!> Available properties : none
1121!> \param section the section to create
1122!> \author VW
1123! **************************************************************************************************
1124 SUBROUTINE create_spin_spin_section(section)
1125 TYPE(section_type), POINTER :: section
1126
1127 TYPE(keyword_type), POINTER :: keyword
1128 TYPE(section_type), POINTER :: print_key, subsection
1129
1130 NULLIFY (keyword, print_key, subsection)
1131
1132 cpassert(.NOT. ASSOCIATED(section))
1133 CALL section_create(section, __location__, name="spinspin", &
1134 description="Compute indirect spin-spin coupling constants.", &
1135 n_keywords=5, n_subsections=1, repeats=.false.)
1136
1137 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1138 description="controls the activation of the nmr calculation", &
1139 usage="&SPINSPIN T", &
1140 default_l_val=.false., &
1141 lone_keyword_l_val=.true.)
1142 CALL section_add_keyword(section, keyword)
1143 CALL keyword_release(keyword)
1144
1145 CALL keyword_create(keyword, __location__, name="RESTART_SPINSPIN", &
1146 description="Restart the spin-spin calculation from a previous run (NOT WORKING YET)", &
1147 usage="RESTART_SPINSPIN", default_l_val=.false., &
1148 lone_keyword_l_val=.true.)
1149 CALL section_add_keyword(section, keyword)
1150 CALL keyword_release(keyword)
1151
1152 CALL keyword_create(keyword, __location__, name="ISSC_ON_ATOM_LIST", &
1153 description="Atoms for which the issc is computed.", &
1154 usage="ISSC_ON_ATOM_LIST 1 2 10", &
1155 n_var=-1, type_of_var=integer_t, repeats=.true.)
1156 CALL section_add_keyword(section, keyword)
1157 CALL keyword_release(keyword)
1158
1159 CALL keyword_create(keyword, __location__, name="DO_FC", &
1160 description="Compute the Fermi contact contribution", &
1161 usage="DO_FC F", &
1162 default_l_val=.true., lone_keyword_l_val=.true.)
1163 CALL section_add_keyword(section, keyword)
1164 CALL keyword_release(keyword)
1165
1166 CALL keyword_create(keyword, __location__, name="DO_SD", &
1167 description="Compute the spin-dipolar contribution", &
1168 usage="DO_SD F", &
1169 default_l_val=.true., lone_keyword_l_val=.true.)
1170 CALL section_add_keyword(section, keyword)
1171 CALL keyword_release(keyword)
1172
1173 CALL keyword_create(keyword, __location__, name="DO_PSO", &
1174 description="Compute the paramagnetic spin-orbit contribution", &
1175 usage="DO_PSO F", &
1176 default_l_val=.true., lone_keyword_l_val=.true.)
1177 CALL section_add_keyword(section, keyword)
1178 CALL keyword_release(keyword)
1179
1180 CALL keyword_create(keyword, __location__, name="DO_DSO", &
1181 description="Compute the diamagnetic spin-orbit contribution (NOT YET IMPLEMENTED)", &
1182 usage="DO_DSO F", &
1183 default_l_val=.true., lone_keyword_l_val=.true.)
1184 CALL section_add_keyword(section, keyword)
1185 CALL keyword_release(keyword)
1186
1187 NULLIFY (subsection)
1188 CALL section_create(subsection, __location__, name="PRINT", &
1189 description="print results of the indirect spin-spin calculation", &
1190 repeats=.false.)
1191
1192 CALL cp_print_key_section_create(print_key, __location__, "K_MATRIX", &
1193 description="Controls the printing of the indirect spin-spin matrix", &
1194 print_level=low_print_level, add_last=add_last_numeric, filename="")
1195
1196 CALL keyword_create(keyword, __location__, name="ATOMS_LIST", &
1197 description="list of atoms for which the indirect spin-spin is printed into a file ", &
1198 usage="ATOMS_LIST 1 2", n_var=-1, &
1199 type_of_var=integer_t, repeats=.true.)
1200 CALL section_add_keyword(print_key, keyword)
1201 CALL keyword_release(keyword)
1202
1203 CALL section_add_subsection(subsection, print_key)
1204 CALL section_release(print_key)
1205
1206 CALL section_add_subsection(section, subsection)
1207 CALL section_release(subsection)
1208
1209 NULLIFY (subsection)
1210 CALL create_interp_section(subsection)
1211 CALL section_add_subsection(section, subsection)
1212 CALL section_release(subsection)
1213
1214 END SUBROUTINE create_spin_spin_section
1215
1216! **************************************************************************************************
1217!> \brief creates the input structure used to activate
1218!> calculation of EPR using
1219!> the induced current obtained from DFPT
1220!> Available properties : none
1221!> \param section the section to create
1222!> \author VW
1223! **************************************************************************************************
1224 SUBROUTINE create_epr_section(section)
1225 TYPE(section_type), POINTER :: section
1226
1227 TYPE(keyword_type), POINTER :: keyword
1228 TYPE(section_type), POINTER :: print_key, subsection, subsubsection
1229
1230 NULLIFY (keyword, print_key, subsection, subsubsection)
1231
1232 cpassert(.NOT. ASSOCIATED(section))
1233 CALL section_create(section, __location__, name="EPR", &
1234 description="The g tensor is calculated by DFPT ", &
1235 n_keywords=5, n_subsections=1, repeats=.false., &
1236 citations=[weber2009])
1237
1238 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1239 description="controls the activation of the epr calculation", &
1240 usage="&EPR T", &
1241 default_l_val=.false., &
1242 lone_keyword_l_val=.true.)
1243 CALL section_add_keyword(section, keyword)
1244 CALL keyword_release(keyword)
1245
1246 CALL keyword_create(keyword, __location__, name="RESTART_EPR", &
1247 description="Restart the EPR calculation from a previous run (NOT WORKING)", &
1248 usage="RESTART_EPR", default_l_val=.false., &
1249 lone_keyword_l_val=.true.)
1250 CALL section_add_keyword(section, keyword)
1251 CALL keyword_release(keyword)
1252
1253 NULLIFY (subsection)
1254 CALL section_create(subsection, __location__, name="PRINT", &
1255 description="print results of epr calculation", &
1256 repeats=.false.)
1257
1258 CALL cp_print_key_section_create(print_key, __location__, "NABLAVKS_CUBES", &
1259 description="Controls the printing of the components of nabla v_ks ", &
1260 print_level=high_print_level, add_last=add_last_numeric, filename="")
1261 CALL keyword_create(keyword, __location__, name="stride", &
1262 description="The stride (X,Y,Z) used to write the cube file "// &
1263 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1264 " 1 number valid for all components.", &
1265 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1266 CALL section_add_keyword(print_key, keyword)
1267 CALL keyword_release(keyword)
1268 CALL keyword_create(keyword, __location__, name="APPEND", &
1269 description="append the cube files when they already exist", &
1270 default_l_val=.false., lone_keyword_l_val=.true.)
1271 CALL section_add_keyword(print_key, keyword)
1272 CALL keyword_release(keyword)
1273
1274 CALL section_add_subsection(subsection, print_key)
1275 CALL section_release(print_key)
1276
1277 CALL cp_print_key_section_create(print_key, __location__, "G_TENSOR", &
1278 description="Controls the printing of the g tensor", &
1279 print_level=high_print_level, add_last=add_last_numeric, filename="")
1280 CALL create_xc_section(subsubsection)
1281 CALL section_add_subsection(print_key, subsubsection)
1282 CALL section_release(subsubsection)
1283
1284 CALL keyword_create(keyword, __location__, name="GAPW_MAX_ALPHA", &
1285 description="Maximum alpha of GTH potentials allowed on the soft grids ", &
1286 usage="GAPW_MAX_ALPHA real", default_r_val=5.0_dp)
1287 CALL section_add_keyword(print_key, keyword)
1288 CALL keyword_release(keyword)
1289
1290 CALL keyword_create(keyword, __location__, name="SOO_RHO_HARD", &
1291 description="Whether or not to include the atomic parts of the density "// &
1292 "in the SOO part of the g tensor", usage="SOO_RHO_HARD", &
1293 default_l_val=.false., lone_keyword_l_val=.true.)
1294 CALL section_add_keyword(print_key, keyword)
1295 CALL keyword_release(keyword)
1296
1297 CALL section_add_subsection(subsection, print_key)
1298 CALL section_release(print_key)
1299
1300 CALL cp_print_key_section_create(print_key, __location__, "RESPONSE_FUNCTION_CUBES", &
1301 description="Controls the printing of the response functions ", &
1302 print_level=high_print_level, add_last=add_last_numeric, filename="")
1303 CALL keyword_create(keyword, __location__, name="stride", &
1304 description="The stride (X,Y,Z) used to write the cube file "// &
1305 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1306 " 1 number valid for all components.", &
1307 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1308 CALL section_add_keyword(print_key, keyword)
1309 CALL keyword_release(keyword)
1310
1311 CALL keyword_create(keyword, __location__, name="CUBES_LU_BOUNDS", &
1312 variants=["CUBES_LU"], &
1313 description="The lower and upper index of the states to be printed as cube", &
1314 usage="CUBES_LU_BOUNDS integer integer", &
1315 n_var=2, default_i_vals=[0, -2], type_of_var=integer_t)
1316 CALL section_add_keyword(print_key, keyword)
1317 CALL keyword_release(keyword)
1318
1319 CALL keyword_create(keyword, __location__, name="CUBES_LIST", &
1320 description="Indexes of the states to be printed as cube files "// &
1321 "This keyword can be repeated several times "// &
1322 "(useful if you have to specify many indexes).", &
1323 usage="CUBES_LIST 1 2", &
1324 n_var=-1, type_of_var=integer_t, repeats=.true.)
1325 CALL section_add_keyword(print_key, keyword)
1326 CALL keyword_release(keyword)
1327 CALL keyword_create(keyword, __location__, name="APPEND", &
1328 description="append the cube files when they already exist", &
1329 default_l_val=.false., lone_keyword_l_val=.true.)
1330 CALL section_add_keyword(print_key, keyword)
1331 CALL keyword_release(keyword)
1332
1333 CALL section_add_subsection(subsection, print_key)
1334 CALL section_release(print_key)
1335
1336 CALL section_add_subsection(section, subsection)
1337 CALL section_release(subsection)
1338
1339 NULLIFY (subsection)
1340 CALL create_interp_section(subsection)
1341 CALL section_add_subsection(section, subsection)
1342 CALL section_release(subsection)
1343
1344 END SUBROUTINE create_epr_section
1345
1346! **************************************************************************************************
1347!> \brief creates the input structure used to activate
1348!> calculation of polarizability tensor DFPT
1349!> Available properties : none
1350!> \param section the section to create
1351!> \author SL
1352! **************************************************************************************************
1353 SUBROUTINE create_polarizability_section(section)
1354
1355 TYPE(section_type), POINTER :: section
1356
1357 TYPE(keyword_type), POINTER :: keyword
1358 TYPE(section_type), POINTER :: print_key, subsection
1359
1360 NULLIFY (keyword, print_key, subsection)
1361
1362 cpassert(.NOT. ASSOCIATED(section))
1363 CALL section_create(section, __location__, name="POLAR", &
1364 description="Compute polarizabilities.", &
1365 n_keywords=5, n_subsections=1, repeats=.false., &
1366 citations=[putrino2002])
1367
1368 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1369 description="controls the activation of the polarizability calculation", &
1370 usage="&POLAR T", &
1371 default_l_val=.false., &
1372 lone_keyword_l_val=.true.)
1373 CALL section_add_keyword(section, keyword)
1374 CALL keyword_release(keyword)
1375
1376 CALL keyword_create(keyword, __location__, name="DO_RAMAN", &
1377 description="Compute the electric-dipole--electric-dipole polarizability", &
1378 usage="DO_RAMAN F", &
1379 citations=[luber2014], &
1380 default_l_val=.true., lone_keyword_l_val=.true.)
1381 CALL section_add_keyword(section, keyword)
1382 CALL keyword_release(keyword)
1383
1384 CALL keyword_create(keyword, __location__, name="PERIODIC_DIPOLE_OPERATOR", &
1385 description="Type of dipole operator: Berry phase(T) or Local(F)", &
1386 usage="PERIODIC_DIPOLE_OPERATOR T", &
1387 default_l_val=.true., lone_keyword_l_val=.true.)
1388 CALL section_add_keyword(section, keyword)
1389 CALL keyword_release(keyword)
1390
1391 NULLIFY (subsection)
1392 CALL section_create(subsection, __location__, name="PRINT", &
1393 description="print results of the polarizability calculation", &
1394 repeats=.false.)
1395
1396 CALL cp_print_key_section_create(print_key, __location__, "POLAR_MATRIX", &
1397 description="Controls the printing of the polarizabilities", &
1398 print_level=low_print_level, add_last=add_last_numeric, filename="")
1399
1400 CALL section_add_subsection(subsection, print_key)
1401 CALL section_release(print_key)
1402 CALL section_add_subsection(section, subsection)
1403 CALL section_release(subsection)
1404
1405 NULLIFY (subsection)
1406 CALL create_interp_section(subsection)
1407 CALL section_add_subsection(section, subsection)
1408 CALL section_release(subsection)
1409
1410 END SUBROUTINE create_polarizability_section
1411
1412! **************************************************************************************************
1413!> \brief creates the section for electron transfer coupling
1414!> \param section ...
1415!> \author fschiff
1416! **************************************************************************************************
1417 SUBROUTINE create_et_coupling_section(section)
1418 TYPE(section_type), POINTER :: section
1419
1420 TYPE(keyword_type), POINTER :: keyword
1421 TYPE(section_type), POINTER :: print_key, subsection
1422
1423 NULLIFY (keyword)
1424 cpassert(.NOT. ASSOCIATED(section))
1425 CALL section_create(section, __location__, name="ET_COUPLING", &
1426 description="specifies the two constraints/restraints for extracting ET coupling elements", &
1427 n_keywords=1, n_subsections=4, repeats=.false., citations=[kondov2007, futera2017])
1428
1429 NULLIFY (subsection)
1430 CALL create_ddapc_restraint_section(subsection, "DDAPC_RESTRAINT_A")
1431 CALL section_add_subsection(section, subsection)
1432 CALL section_release(subsection)
1433
1434 NULLIFY (subsection)
1435 CALL create_ddapc_restraint_section(subsection, "DDAPC_RESTRAINT_B")
1436 CALL section_add_subsection(section, subsection)
1437 CALL section_release(subsection)
1438
1439 NULLIFY (subsection)
1440 CALL create_projection(subsection, "PROJECTION")
1441 CALL section_add_subsection(section, subsection)
1442 CALL section_release(subsection)
1443
1444 CALL keyword_create(keyword, __location__, name="TYPE_OF_CONSTRAINT", &
1445 description="Specifies the type of constraint", &
1446 usage="TYPE_OF_CONSTRAINT DDAPC", &
1447 enum_c_vals=s2a("NONE", "DDAPC"), &
1448 enum_i_vals=[do_no_et, do_et_ddapc], &
1449 enum_desc=s2a("NONE", "DDAPC Constraint"), &
1450 default_i_val=do_no_et)
1451 CALL section_add_keyword(section, keyword)
1452 CALL keyword_release(keyword)
1453
1454 NULLIFY (print_key)
1455 CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_RUN_INFO", &
1456 description="Controls the printing basic info about the method", &
1457 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1458 CALL section_add_subsection(section, print_key)
1459 CALL section_release(print_key)
1460
1461 END SUBROUTINE create_et_coupling_section
1462
1463! **************************************************************************************************
1464!> \brief defines input sections for specification of Hilbert space partitioning
1465!> in projection-operator approach of electronic coupling calulation
1466!> \param section pointer to the section data structure
1467!> \param section_name name of the projection section
1468!> \author Z. Futera (02.2017)
1469! **************************************************************************************************
1470 SUBROUTINE create_projection(section, section_name)
1471
1472 ! Routine arguments
1473 TYPE(section_type), POINTER :: section
1474 CHARACTER(len=*), INTENT(in) :: section_name
1475
1476 TYPE(keyword_type), POINTER :: keyword
1477 TYPE(section_type), POINTER :: print_key, section_block, section_print
1478
1479! Routine name for dubug purposes
1480
1481 ! Sanity check
1482 cpassert(.NOT. ASSOCIATED(section))
1483
1484 ! Initialization
1485 NULLIFY (keyword)
1486 NULLIFY (print_key)
1487 NULLIFY (section_block)
1488 NULLIFY (section_print)
1489
1490 ! Input-file section definition
1491 CALL section_create(section, __location__, name=trim(adjustl(section_name)), &
1492 description="Projection-operator approach fo ET coupling calculation", &
1493 n_keywords=0, n_subsections=2, repeats=.false.)
1494
1495 ! Subsection #0: Log printing
1496 CALL cp_print_key_section_create(print_key, __location__, 'PROGRAM_RUN_INFO', &
1497 description="Controls printing of data and informations to log file", &
1498 print_level=low_print_level, filename="__STD_OUT__")
1499 CALL section_add_subsection(section, print_key)
1500 CALL section_release(print_key)
1501
1502 ! Subsection #1: Atomic blocks
1503 CALL section_create(section_block, __location__, name='BLOCK', &
1504 description="Part of the system (donor, acceptor, bridge,...)", &
1505 n_keywords=2, n_subsections=1, repeats=.true.)
1506 CALL section_add_subsection(section, section_block)
1507
1508 ! S#1 - Keyword #1: Atom IDs defining a Hilbert space block
1509 CALL keyword_create(keyword, __location__, name='ATOMS', &
1510 description="Array of atom IDs in the system part", &
1511 usage="ATOMS {integer} {integer} .. {integer}", &
1512 n_var=-1, type_of_var=integer_t, repeats=.false.)
1513 CALL section_add_keyword(section_block, keyword)
1514 CALL keyword_release(keyword)
1515
1516 ! S#1 - Keyword #1: Atom IDs defining a Hilbert space block
1517 CALL keyword_create(keyword, __location__, name='NELECTRON', &
1518 description="Number of electrons expected in the system part", &
1519 usage="NELECTRON {integer}", default_i_val=0)
1520 CALL section_add_keyword(section_block, keyword)
1521 CALL keyword_release(keyword)
1522
1523 ! S#1 - Subsection #1: Printing setting
1524 CALL section_create(section_print, __location__, name='PRINT', &
1525 description="Possible printing options in ET system part", &
1526 n_keywords=0, n_subsections=0, repeats=.false.)
1527 CALL section_add_subsection(section_block, section_print)
1528
1529 ! S#1 - S#1 - Keyword #1: MO coefficient on specific atom
1530 CALL keyword_create(keyword, __location__, name='MO_COEFF_ATOM', &
1531 description="Print out MO coeffiecients on given atom", &
1532 usage="MO_COEFF_ATOM {integer} {integer} .. {integer}", &
1533 type_of_var=integer_t, n_var=-1, repeats=.true.)
1534 CALL section_add_keyword(section_print, keyword)
1535 CALL keyword_release(keyword)
1536
1537 ! S#1 - S#1 - Keyword #1: MO coefficient of specific state
1538 CALL keyword_create(keyword, __location__, name='MO_COEFF_ATOM_STATE', &
1539 description="Print out MO coeffiecients of specific state", &
1540 usage="MO_COEFF_ATOM_STATE {integer} {integer} .. {integer}", &
1541 type_of_var=integer_t, n_var=-1, repeats=.true.)
1542 CALL section_add_keyword(section_print, keyword)
1543 CALL keyword_release(keyword)
1544
1545 ! S#1 - S#1 - Subsection #1: Saving MOs to CUBE files
1546 CALL cp_print_key_section_create(print_key, __location__, 'MO_CUBES', &
1547 description="Controls saving of MO cube files", &
1548 print_level=high_print_level, filename="")
1549
1550 ! S#1 - S#1 - S#1 - Keyword #1: Stride
1551 CALL keyword_create(keyword, __location__, name='STRIDE', &
1552 description="The stride (X,Y,Z) used to write the cube file", &
1553 usage="STRIDE {integer} {integer} {integer}", n_var=-1, &
1554 default_i_vals=[2, 2, 2], type_of_var=integer_t)
1555 CALL section_add_keyword(print_key, keyword)
1556 CALL keyword_release(keyword)
1557
1558 ! S#1 - S#1 - S#1 - Keyword #2: List of MO IDs
1559 CALL keyword_create(keyword, __location__, name='MO_LIST', &
1560 description="Indices of molecular orbitals to save", &
1561 usage="MO_LIST {integer} {integer} .. {integer}", &
1562 type_of_var=integer_t, n_var=-1, repeats=.true.)
1563 CALL section_add_keyword(print_key, keyword)
1564 CALL keyword_release(keyword)
1565
1566 ! S#1 - S#1 - S#1 - Keyword #2: Number of unoccupied states
1567 CALL keyword_create(keyword, __location__, name='NLUMO', &
1568 description="Number of unoccupied molecular orbitals to save", &
1569 usage="NLUMO {integer}", default_i_val=1)
1570 CALL section_add_keyword(print_key, keyword)
1571 CALL keyword_release(keyword)
1572
1573 ! S#1 - S#1 - S#1 - Keyword #3: Number of occupied states
1574 CALL keyword_create(keyword, __location__, name='NHOMO', &
1575 description="Number of occupied molecular orbitals to save", &
1576 usage="NHOMO {integer}", default_i_val=1)
1577 CALL section_add_keyword(print_key, keyword)
1578 CALL keyword_release(keyword)
1579
1580 CALL section_add_subsection(section_print, print_key)
1581 CALL section_release(print_key)
1582
1583 ! S#1 - S#1 - Clean
1584 CALL section_release(section_print)
1585
1586 ! S#1 - Clean
1587 CALL section_release(section_block)
1588
1589 ! S#1 - Subsection #1: Printing setting
1590 CALL section_create(section_print, __location__, name='PRINT', &
1591 description="Possible printing options in ET", &
1592 n_keywords=0, n_subsections=0, repeats=.false.)
1593 CALL section_add_subsection(section, section_print)
1594
1595 ! Print couplings
1596 CALL cp_print_key_section_create(print_key, __location__, 'COUPLINGS', &
1597 description="Controls printing couplings onto file", &
1598 print_level=low_print_level, filename="")
1599
1600 CALL keyword_create(keyword, __location__, name="APPEND", &
1601 description="append the files when they already exist", &
1602 default_l_val=.false., lone_keyword_l_val=.true.)
1603 CALL section_add_keyword(print_key, keyword)
1604 CALL keyword_release(keyword)
1605
1606 CALL section_add_subsection(section_print, print_key)
1607 CALL section_release(print_key)
1608
1609 CALL section_release(section_print)
1610
1611 END SUBROUTINE create_projection
1612
1613! **************************************************************************************************
1614!> \brief creates an input section for tddfpt calculation
1615!> \param section section to create
1616!> \par History
1617!> * 05.2016 forked from create_tddfpt_section [Sergey Chulkov]
1618!> * 08.2016 moved from module input_cp2k_dft [Sergey Chulkov]
1619! **************************************************************************************************
1620 SUBROUTINE create_tddfpt2_section(section)
1621 TYPE(section_type), POINTER :: section
1622
1623 TYPE(keyword_type), POINTER :: keyword
1624 TYPE(section_type), POINTER :: print_key, subsection
1625
1626 cpassert(.NOT. ASSOCIATED(section))
1627 CALL section_create(section, __location__, name="TDDFPT", &
1628 description="Controls time-dependent density functional perturbation theory "// &
1629 "(TDDFPT) calculations for electronic excitations and related properties.", &
1630 n_keywords=14, n_subsections=4, repeats=.false., &
1631 citations=[iannuzzi2005, hanasaki2025, hernandez2025])
1632
1633 NULLIFY (keyword, print_key, subsection)
1634
1635 CALL keyword_create(keyword, __location__, &
1636 name="_SECTION_PARAMETERS_", &
1637 description="Activates the TDDFPT procedure.", &
1638 default_l_val=.false., &
1639 lone_keyword_l_val=.true.)
1640 CALL section_add_keyword(section, keyword)
1641 CALL keyword_release(keyword)
1642
1643 ! Integer
1644 CALL keyword_create(keyword, __location__, name="NSTATES", &
1645 description="Number of excited states to converge.", &
1646 n_var=1, type_of_var=integer_t, &
1647 default_i_val=1)
1648 CALL section_add_keyword(section, keyword)
1649 CALL keyword_release(keyword)
1650
1651 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
1652 description="Maximal number of iterations to be performed.", &
1653 n_var=1, type_of_var=integer_t, &
1654 default_i_val=50)
1655 CALL section_add_keyword(section, keyword)
1656 CALL keyword_release(keyword)
1657
1658 CALL keyword_create(keyword, __location__, name="MAX_KV", &
1659 description="Maximal number of Krylov space vectors. "// &
1660 "Davidson iterations will be restarted upon reaching this limit.", &
1661 n_var=1, type_of_var=integer_t, &
1662 default_i_val=5000)
1663 CALL section_add_keyword(section, keyword)
1664 CALL keyword_release(keyword)
1665
1666 CALL keyword_create(keyword, __location__, name="NLUMO", &
1667 description="Number of unoccupied orbitals to consider. "// &
1668 "Default is to use all unoccupied orbitals (-1).", &
1669 n_var=1, type_of_var=integer_t, &
1670 default_i_val=-1)
1671 CALL section_add_keyword(section, keyword)
1672 CALL keyword_release(keyword)
1673
1674 CALL keyword_create(keyword, __location__, name="NPROC_STATE", &
1675 description="Number of MPI processes to be used per excited state. "// &
1676 "Default is to use all MPI processes (0).", &
1677 n_var=1, type_of_var=integer_t, &
1678 default_i_val=0)
1679 CALL section_add_keyword(section, keyword)
1680 CALL keyword_release(keyword)
1681
1682 ! kernel type
1683 CALL keyword_create(keyword, __location__, name="KERNEL", &
1684 description="Options to compute the kernel", &
1685 usage="KERNEL FULL", &
1686 enum_c_vals=s2a("FULL", "sTDA", "NONE"), &
1687 enum_i_vals=[tddfpt_kernel_full, tddfpt_kernel_stda, tddfpt_kernel_none], &
1688 default_i_val=tddfpt_kernel_full)
1689 CALL section_add_keyword(section, keyword)
1690 CALL keyword_release(keyword)
1691
1692 ! spin-flip TDDFPT options
1693 CALL keyword_create(keyword, __location__, name="SPINFLIP", &
1694 description="Selects the type of spin-flip TDDFPT kernel", &
1695 usage="SPINFLIP NONCOLLINEAR", &
1696 enum_c_vals=s2a("NONE", "COLLINEAR", "NONCOLLINEAR"), &
1697 enum_i_vals=[no_sf_tddfpt, tddfpt_sf_col, tddfpt_sf_noncol], &
1698 enum_desc=s2a("Only molecular orbital energy differences are considered", &
1699 "MO energy diferences and Fock exchange contributions are "// &
1700 "considered", &
1701 "MO energy differences, Fock exchange and "// &
1702 "Noncollinear local exchange-correlation "// &
1703 "kernel are considered"), &
1704 default_i_val=no_sf_tddfpt, citations=[hernandez2025])
1705 CALL section_add_keyword(section, keyword)
1706 CALL keyword_release(keyword)
1707
1708 CALL keyword_create(keyword, __location__, name="OE_CORR", &
1709 description="Orbital energy correction potential.", &
1710 enum_c_vals=s2a("NONE", "LB94", "GLLB", "SAOP", "SHIFT"), &
1711 enum_i_vals=[oe_none, oe_lb, oe_gllb, oe_saop, oe_shift], &
1712 enum_desc=s2a("No orbital correction scheme is used", &
1713 "van Leeuwen and Baerends. PRA, 49:2421, 1994", &
1714 "Gritsenko, van Leeuwen, van Lenthe, Baerends. PRA, 51:1944, 1995", &
1715 "Gritsenko, Schipper, Baerends. Chem. Phys. Lett., 302:199, 1999", &
1716 "Constant shift of virtual and/or open-shell orbitals"), &
1717 default_i_val=oe_none)
1718 CALL section_add_keyword(section, keyword)
1719 CALL keyword_release(keyword)
1720
1721 ! SHIFTS
1722 CALL keyword_create(keyword, __location__, name="EV_SHIFT", &
1723 variants=s2a("VIRTUAL_SHIFT"), &
1724 description="Constant shift of virtual state eigenvalues.", &
1725 usage="EV_SHIFT 0.500", &
1726 n_var=1, type_of_var=real_t, &
1727 unit_str="eV", &
1728 default_r_val=0.0_dp)
1729 CALL section_add_keyword(section, keyword)
1730 CALL keyword_release(keyword)
1731 !
1732 CALL keyword_create(keyword, __location__, name="EOS_SHIFT", &
1733 variants=s2a("OPEN_SHELL_SHIFT"), &
1734 description="Constant shift of open shell eigenvalues.", &
1735 usage="EOS_SHIFT 0.200", &
1736 n_var=1, type_of_var=real_t, &
1737 unit_str="eV", &
1738 default_r_val=0.0_dp)
1739 CALL section_add_keyword(section, keyword)
1740 CALL keyword_release(keyword)
1741
1742 ! Real
1743 CALL keyword_create(keyword, __location__, name="CONVERGENCE", &
1744 description="Target accuracy for excited state energies.", &
1745 n_var=1, type_of_var=real_t, unit_str="hartree", &
1746 default_r_val=1.0e-5_dp)
1747 CALL section_add_keyword(section, keyword)
1748 CALL keyword_release(keyword)
1749
1750 CALL keyword_create(keyword, __location__, name="MIN_AMPLITUDE", &
1751 description="The smallest excitation amplitude to print.", &
1752 n_var=1, type_of_var=real_t, &
1753 default_r_val=5.0e-2_dp)
1754 CALL section_add_keyword(section, keyword)
1755 CALL keyword_release(keyword)
1756
1757 CALL keyword_create(keyword, __location__, name="ORTHOGONAL_EPS", &
1758 description="The largest possible overlap between the ground state and "// &
1759 "orthogonalised excited state wave-functions. Davidson iterations "// &
1760 "will be restarted when the overlap goes beyond this threshold in "// &
1761 "order to prevent numerical instability.", &
1762 n_var=1, type_of_var=real_t, &
1763 default_r_val=1.0e-4_dp)
1764 CALL section_add_keyword(section, keyword)
1765 CALL keyword_release(keyword)
1766
1767 ! Logical
1768 CALL keyword_create(keyword, __location__, name="RESTART", &
1769 description="Restart the TDDFPT calculation if a restart file exists", &
1770 n_var=1, type_of_var=logical_t, &
1771 default_l_val=.false., lone_keyword_l_val=.true.)
1772 CALL section_add_keyword(section, keyword)
1773 CALL keyword_release(keyword)
1774
1775 CALL keyword_create(keyword, __location__, name="RKS_TRIPLETS", &
1776 description="Compute triplet excited states using spin-unpolarised molecular orbitals.", &
1777 n_var=1, type_of_var=logical_t, &
1778 default_l_val=.false.)
1779 CALL section_add_keyword(section, keyword)
1780 CALL keyword_release(keyword)
1781
1782 CALL keyword_create(keyword, __location__, name="ADMM_KERNEL_XC_CORRECTION", &
1783 description="Use/Ignore ADMM correction xc functional for TD kernel. "// &
1784 "XC correction functional is defined in ground state XC section.", &
1785 n_var=1, type_of_var=logical_t, &
1786 default_l_val=.true., lone_keyword_l_val=.true.)
1787 CALL section_add_keyword(section, keyword)
1788 CALL keyword_release(keyword)
1789
1790 CALL keyword_create(keyword, __location__, name="ADMM_KERNEL_CORRECTION_SYMMETRIC", &
1791 description="ADMM correction functional in kernel is applied symmetrically. "// &
1792 "Original implementation is using a non-symmetric formula.", &
1793 n_var=1, type_of_var=logical_t, &
1794 default_l_val=.true., lone_keyword_l_val=.true.)
1795 CALL section_add_keyword(section, keyword)
1796 CALL keyword_release(keyword)
1797
1798 CALL keyword_create(keyword, __location__, name="DO_LRIGPW", &
1799 description="Local resolution of identity for Coulomb contribution.", &
1800 n_var=1, type_of_var=logical_t, &
1801 default_l_val=.false.)
1802 CALL section_add_keyword(section, keyword)
1803 CALL keyword_release(keyword)
1804
1805 CALL keyword_create(keyword, __location__, name="AUTO_BASIS", &
1806 description="Specify size of automatically generated auxiliary basis sets: "// &
1807 "Options={small,medium,large,huge}", &
1808 usage="AUTO_BASIS {basis_type} {basis_size}", &
1809 type_of_var=char_t, repeats=.true., n_var=-1, default_c_vals=["X", "X"])
1810 CALL section_add_keyword(section, keyword)
1811 CALL keyword_release(keyword)
1812
1813 CALL keyword_create(keyword, __location__, name="DO_SMEARING", &
1814 description="Implying smeared occupation. ", &
1815 n_var=1, type_of_var=logical_t, &
1816 default_l_val=.false., lone_keyword_l_val=.true.)
1817 CALL section_add_keyword(section, keyword)
1818 CALL keyword_release(keyword)
1819
1820 CALL keyword_create(keyword, __location__, name="EXCITON_DESCRIPTORS", &
1821 description="Compute exciton descriptors. "// &
1822 "Details given in Manual section about Bethe Salpeter equation.", &
1823 n_var=1, type_of_var=logical_t, &
1824 default_l_val=.false.)
1825 CALL section_add_keyword(section, keyword)
1826 CALL keyword_release(keyword)
1827
1828 CALL keyword_create(keyword, __location__, name="DIRECTIONAL_EXCITON_DESCRIPTORS", &
1829 description="Print cartesian components of exciton descriptors.", &
1830 n_var=1, type_of_var=logical_t, &
1831 default_l_val=.false.)
1832 CALL section_add_keyword(section, keyword)
1833 CALL keyword_release(keyword)
1834
1835 ! Strings
1836 CALL keyword_create(keyword, __location__, name="WFN_RESTART_FILE_NAME", &
1837 variants=["RESTART_FILE_NAME"], &
1838 description="Name of the wave function restart file, may include a path."// &
1839 " If no file is specified, the default is to open the file as generated by"// &
1840 " the wave function restart print key.", &
1841 usage="WFN_RESTART_FILE_NAME <FILENAME>", &
1842 type_of_var=lchar_t)
1843 CALL section_add_keyword(section, keyword)
1844 CALL keyword_release(keyword)
1845
1846 ! DIPOLE subsection
1847 CALL section_create(subsection, __location__, name="DIPOLE_MOMENTS", &
1848 description="Parameters to compute oscillator strengths in the dipole approximation.", &
1849 n_keywords=3, n_subsections=0, repeats=.false.)
1850
1851 CALL keyword_create(keyword, __location__, name="DIPOLE_FORM", &
1852 description="Form of dipole transition integrals.", &
1853 enum_c_vals=s2a("BERRY", "LENGTH", "VELOCITY", "VELOCITY_OLD", &
1854 "SCF_MOMENT"), &
1855 enum_desc=s2a("Based on Berry phase formula (valid for fully periodic molecular systems only)", &
1856 "Length form &lang; i | r | j &rang; (valid for non-periodic molecular systems only)", &
1857 "Velocity form &lang; i | d/dr | j &rang;", &
1858 "Old velocity form &lang; i | d/dr | j &rang;", &
1859 "SCF molecular-orbital moment form for k-point TDDFPT"), &
1860 enum_i_vals=[tddfpt_dipole_berry, tddfpt_dipole_length, &
1861 tddfpt_dipole_velocity, tddfpt_dipole_velocity_old, &
1862 tddfpt_dipole_scf_moment], &
1863 default_i_val=tddfpt_dipole_velocity)
1864 CALL section_add_keyword(subsection, keyword)
1865 CALL keyword_release(keyword)
1866
1867 CALL keyword_create(keyword, __location__, name="REFERENCE", &
1868 description="Reference point to calculate electric "// &
1869 "dipole moments using the dipole integrals in the length form.", &
1870 enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1871 enum_desc=s2a("Use Center of Mass", &
1872 "Use Center of Atomic Charges", &
1873 "Use User-defined Point", &
1874 "Use Origin of Coordinate System"), &
1875 enum_i_vals=[use_mom_ref_com, &
1876 use_mom_ref_coac, &
1877 use_mom_ref_user, &
1878 use_mom_ref_zero], &
1879 default_i_val=use_mom_ref_com)
1880 CALL section_add_keyword(subsection, keyword)
1881 CALL keyword_release(keyword)
1882
1883 CALL keyword_create(keyword, __location__, name="REFERENCE_POINT", &
1884 description="User-defined reference point.", &
1885 usage="REFERENCE_POINT x y z", &
1886 repeats=.false., n_var=3, type_of_var=real_t, unit_str='bohr')
1887 CALL section_add_keyword(subsection, keyword)
1888 CALL keyword_release(keyword)
1889
1890 CALL section_add_subsection(section, subsection)
1891 CALL section_release(subsection)
1892
1893 ! SOC functional
1894
1895 CALL section_create(subsection, __location__, name="SOC", &
1896 description="Is jet to be implemented", &
1897 n_keywords=2, n_subsections=0, repeats=.false.)
1898
1899 CALL keyword_create(keyword, __location__, name="EPS_FILTER", &
1900 variants=s2a("EPS_FILTER_MATRIX"), &
1901 description="The threshold used for sparse matrix operations", &
1902 usage="EPS_FILTER {real}", &
1903 type_of_var=real_t, &
1904 default_r_val=1.0e-10_dp)
1905 CALL section_add_keyword(subsection, keyword)
1906 CALL keyword_release(keyword)
1907
1908 CALL keyword_create(keyword, __location__, name="GRID", &
1909 variants=["ATOMIC_GRID"], &
1910 description="Specification of the atomic angular and radial grids for "// &
1911 "a atomic kind. This keyword must be repeated for all kinds! "// &
1912 "Usage: GRID < LEBEDEV_GRID > < RADIAL_GRID >", &
1913 usage="GRID {string} {integer} {integer}", &
1914 n_var=3, type_of_var=char_t, repeats=.true.)
1915 CALL section_add_keyword(subsection, keyword)
1916 CALL keyword_release(keyword)
1917
1918 CALL section_add_subsection(section, subsection)
1919 CALL section_release(subsection)
1920
1921 ! kernel XC functional
1922 CALL create_xc_section(subsection)
1923 CALL section_add_subsection(section, subsection)
1924 CALL section_release(subsection)
1925
1926 ! MGRID subsection
1927 CALL create_mgrid_section(subsection, create_subsections=.false.)
1928 CALL section_add_subsection(section, subsection)
1929 CALL section_release(subsection)
1930
1931 ! sTDA subsection
1932 CALL create_stda_section(subsection)
1933 CALL section_add_subsection(section, subsection)
1934 CALL section_release(subsection)
1935
1936 ! RSE subsection
1937 CALL create_res_section(subsection)
1938 CALL section_add_subsection(section, subsection)
1939 CALL section_release(subsection)
1940
1941 CALL keyword_create(keyword, __location__, name="DO_BSE", &
1942 description="Choosing BSE kernel.", &
1943 usage="DO_BSE", default_l_val=.false., lone_keyword_l_val=.true.)
1944 CALL section_add_keyword(section, keyword)
1945 CALL keyword_release(keyword)
1946
1947 CALL keyword_create(keyword, __location__, name="DO_BSE_W_ONLY", &
1948 description="Debug option for BSE kernel.", &
1949 usage="DO_BSE_W_ONLY", default_l_val=.false., lone_keyword_l_val=.true.)
1950 CALL section_add_keyword(section, keyword)
1951 CALL keyword_release(keyword)
1952
1953 CALL keyword_create(keyword, __location__, name="DO_BSE_GW_ONLY", &
1954 description="Debug option for BSE kernel.", &
1955 usage="DO_BSE_GW_ONLY", default_l_val=.false., lone_keyword_l_val=.true.)
1956 CALL section_add_keyword(section, keyword)
1957 CALL keyword_release(keyword)
1958
1959 ! LRI subsection
1960 CALL create_lrigpw_section(subsection)
1961 CALL section_add_subsection(section, subsection)
1962 CALL section_release(subsection)
1963
1964 ! LINRES section
1965 CALL create_linres_section(subsection, create_subsections=.false., default_set_tdlr=.true.)
1966 CALL section_add_subsection(section, subsection)
1967 CALL section_release(subsection)
1968
1969 ! PRINT subsection
1970 CALL section_create(subsection, __location__, name="PRINT", &
1971 description="Printing of information during the TDDFT run.", repeats=.false.)
1972
1973 CALL cp_print_key_section_create(print_key, __location__, name="PROGRAM_BANNER", &
1974 description="Controls the printing of the banner for TDDFPT program", &
1975 print_level=silent_print_level, filename="__STD_OUT__")
1976 CALL section_add_subsection(subsection, print_key)
1977 CALL section_release(print_key)
1978
1979 CALL cp_print_key_section_create(print_key, __location__, name="GUESS_VECTORS", &
1980 description="Controls the printing of initial guess vectors.", &
1981 print_level=low_print_level, filename="__STD_OUT__")
1982 CALL section_add_subsection(subsection, print_key)
1983 CALL section_release(print_key)
1984
1985 CALL cp_print_key_section_create(print_key, __location__, name="ITERATION_INFO", &
1986 description="Controls the printing of basic iteration information "// &
1987 "during the TDDFT run.", &
1988 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1989 CALL section_add_subsection(subsection, print_key)
1990 CALL section_release(print_key)
1991
1992 CALL cp_print_key_section_create(print_key, __location__, name="DETAILED_ENERGY", &
1993 description="Controls the printing of detailed energy information "// &
1994 "during the TDDFT run.", &
1995 print_level=medium_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1996 CALL section_add_subsection(subsection, print_key)
1997 CALL section_release(print_key)
1998
1999 CALL cp_print_key_section_create(print_key, __location__, name="BASIS_SET_FILE", &
2000 description="Controls the printing of a file with all basis sets used.", &
2001 print_level=debug_print_level, filename="BASIS_SETS")
2002 CALL section_add_subsection(subsection, print_key)
2003 CALL section_release(print_key)
2004
2005 CALL cp_print_key_section_create(print_key, __location__, name="RESTART", &
2006 description="Controls the dumping of the MO restart file during TDDFPT. "// &
2007 "By default keeps a short history of three restarts.", &
2008 print_level=low_print_level, common_iter_levels=3, &
2009 each_iter_names=s2a("TDDFT_SCF"), each_iter_values=[10], &
2010 add_last=add_last_numeric, filename="RESTART")
2011 CALL keyword_create(keyword, __location__, name="BACKUP_COPIES", &
2012 description="Specifies the maximum number of backup copies.", &
2013 usage="BACKUP_COPIES {int}", &
2014 default_i_val=1)
2015 CALL section_add_keyword(print_key, keyword)
2016 CALL keyword_release(keyword)
2017 CALL section_add_subsection(subsection, print_key)
2018 CALL section_release(print_key)
2019
2020 CALL cp_print_key_section_create(print_key, __location__, name="NTO_ANALYSIS", &
2021 description="Perform a natural transition orbital analysis.", &
2022 print_level=medium_print_level)
2023 CALL keyword_create(keyword, __location__, name="THRESHOLD", &
2024 description="Threshold for sum of NTO eigenvalues considered", &
2025 usage="Threshold 0.95", &
2026 n_var=1, &
2027 type_of_var=real_t, &
2028 default_r_val=0.975_dp)
2029 CALL section_add_keyword(print_key, keyword)
2030 CALL keyword_release(keyword)
2031 CALL keyword_create(keyword, __location__, name="INTENSITY_THRESHOLD", &
2032 description="Threshold for oscillator strength to screen states.", &
2033 usage="Intensity_threshold 0.01", &
2034 n_var=1, &
2035 type_of_var=real_t, &
2036 default_r_val=0.0_dp)
2037 CALL section_add_keyword(print_key, keyword)
2038 CALL keyword_release(keyword)
2039 CALL keyword_create(keyword, __location__, name="STATE_LIST", &
2040 description="Specifies a list of states for the NTO calculations.", &
2041 usage="STATE_LIST {integer} {integer} .. {integer}", &
2042 n_var=-1, type_of_var=integer_t)
2043 CALL section_add_keyword(print_key, keyword)
2044 CALL keyword_release(keyword)
2045 CALL keyword_create(keyword, __location__, name="CUBE_FILES", &
2046 description="Print NTOs on Cube Files", &
2047 usage="CUBE_FILES {logical}", repeats=.false., n_var=1, &
2048 default_l_val=.false., lone_keyword_l_val=.true., type_of_var=logical_t)
2049 CALL section_add_keyword(print_key, keyword)
2050 CALL keyword_release(keyword)
2051 CALL keyword_create(keyword, __location__, name="STRIDE", &
2052 description="The stride (X,Y,Z) used to write the cube file "// &
2053 "(larger values result in smaller cube files). Provide 3 numbers (for X,Y,Z) or"// &
2054 " 1 number valid for all components.", &
2055 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
2056 CALL section_add_keyword(print_key, keyword)
2057 CALL keyword_release(keyword)
2058 CALL keyword_create(keyword, __location__, name="APPEND", &
2059 description="append the cube files when they already exist", &
2060 default_l_val=.false., lone_keyword_l_val=.true.)
2061 CALL section_add_keyword(print_key, keyword)
2062 CALL keyword_release(keyword)
2063 CALL section_add_subsection(subsection, print_key)
2064 CALL section_release(print_key)
2065
2066 CALL cp_print_key_section_create(print_key, __location__, "MOS_MOLDEN", &
2067 description="Write the NTO in Molden file format, for visualisation.", &
2068 print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MOS")
2069 CALL keyword_create(keyword, __location__, name="UNIT", &
2070 description="Unit for coordinates and cell in the MOLDEN file.", &
2071 usage="UNIT ANGSTROM", &
2072 enum_c_vals=s2a("BOHR", "ANGSTROM"), &
2073 enum_desc=s2a("Write in Bohr (AU)", "Write in Angstrom"), &
2074 enum_i_vals=[1, 2], &
2075 default_i_val=1)
2076 CALL section_add_keyword(print_key, keyword)
2077 CALL keyword_release(keyword)
2078 CALL keyword_create(keyword, __location__, name="WRITE_CELL", &
2079 description="Controls whether the [Cell] block is written to the MOLDEN file.", &
2080 usage="WRITE_CELL TRUE", &
2081 default_l_val=.false., lone_keyword_l_val=.true.)
2082 CALL section_add_keyword(print_key, keyword)
2083 CALL keyword_release(keyword)
2084 CALL keyword_create(keyword, __location__, name="WRITE_PSEUDO", &
2085 description="Controls whether the [Pseudo] block is written to the MOLDEN file.", &
2086 usage="WRITE_PSEUDO TRUE", &
2087 default_l_val=.false., lone_keyword_l_val=.true.)
2088 CALL section_add_keyword(print_key, keyword)
2089 CALL keyword_release(keyword)
2090 CALL keyword_create(keyword, __location__, name="MARK_GHOST", &
2091 description="Controls whether ghost atoms are marked in the [Atoms] block by "// &
2092 "setting their atomic number to zero.", &
2093 usage="MARK_GHOST T", &
2094 default_l_val=.false., lone_keyword_l_val=.true.)
2095 CALL section_add_keyword(print_key, keyword)
2096 CALL keyword_release(keyword)
2097 CALL keyword_create(keyword, __location__, name="NDIGITS", &
2098 description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
2099 usage="NDIGITS {int}", &
2100 default_i_val=3)
2101 CALL section_add_keyword(print_key, keyword)
2102 CALL keyword_release(keyword)
2103 CALL keyword_create(keyword, __location__, name="GTO_KIND", &
2104 description="Representation of Gaussian-type orbitals", &
2105 default_i_val=gto_spherical, &
2106 enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
2107 enum_desc=s2a( &
2108 "Cartesian Gaussian orbitals. Use with caution", &
2109 "Spherical Gaussian orbitals. Incompatible with VMD"), &
2110 enum_i_vals=[gto_cartesian, gto_spherical])
2111 CALL section_add_keyword(print_key, keyword)
2112 CALL keyword_release(keyword)
2113 CALL section_add_subsection(subsection, print_key)
2114 CALL section_release(print_key)
2115
2116 CALL cp_print_key_section_create(print_key, __location__, name="NAMD_PRINT", &
2117 description="Controls the printout required for NAMD with NEWTONX.", &
2118 print_level=debug_print_level + 1, filename="CP2K_NEWTONX")
2119 CALL keyword_create(keyword, __location__, name="PRINT_VIRTUALS", &
2120 description="Print occupied AND virtual molecular orbital coefficients", &
2121 default_l_val=.false., lone_keyword_l_val=.true.)
2122 CALL section_add_keyword(print_key, keyword)
2123 CALL keyword_release(keyword)
2124 CALL keyword_create(keyword, __location__, name="PRINT_PHASES", &
2125 description="Print phases of occupied and virtuals MOs.", &
2126 default_l_val=.false., lone_keyword_l_val=.true.)
2127 CALL section_add_keyword(print_key, keyword)
2128 CALL keyword_release(keyword)
2129 CALL keyword_create(keyword, __location__, name="SCALE_WITH_PHASES", &
2130 description="Scale ES eigenvectors with phases of occupied and virtuals MOs.", &
2131 default_l_val=.false., lone_keyword_l_val=.true.)
2132 CALL section_add_keyword(print_key, keyword)
2133 CALL keyword_release(keyword)
2134 CALL section_add_subsection(subsection, print_key)
2135 CALL section_release(print_key)
2136
2137 !! SOC PRINT SECTION
2138 CALL cp_print_key_section_create(print_key, __location__, name="SOC_PRINT", &
2139 description="Controls the printout of the tddfpt2_soc modul", &
2140 print_level=debug_print_level + 1, filename="SOC")
2141 CALL keyword_create(keyword, __location__, name="UNIT_eV", &
2142 description="Will detrement if output in eVolt will be printef.", &
2143 default_l_val=.true., lone_keyword_l_val=.true.)
2144 CALL section_add_keyword(print_key, keyword)
2145 CALL keyword_release(keyword)
2146 CALL keyword_create(keyword, __location__, name="UNIT_wn", &
2147 description="Will detrement if output in wavenumbers will be printed.", &
2148 default_l_val=.false., lone_keyword_l_val=.true.)
2149 CALL section_add_keyword(print_key, keyword)
2150 CALL keyword_release(keyword)
2151 CALL keyword_create(keyword, __location__, name="SPLITTING", &
2152 description="Will add the SOC-Splitting as additional output", &
2153 default_l_val=.false., lone_keyword_l_val=.true.)
2154 CALL section_add_keyword(print_key, keyword)
2155 CALL keyword_release(keyword)
2156 CALL keyword_create(keyword, __location__, name="SOME", &
2157 description="Will add the SOC-Matrix as additional output in a different file", &
2158 default_l_val=.false., lone_keyword_l_val=.true.)
2159 CALL section_add_keyword(print_key, keyword)
2160 CALL keyword_release(keyword)
2161 CALL section_add_subsection(subsection, print_key)
2162 CALL section_release(print_key)
2163
2164 CALL cp_print_key_section_create(print_key, __location__, name="FORCES", &
2165 description="Controls the calculation and printing of excited state forces. "// &
2166 "This needs a RUN_TYPE that includes force evaluation, e.g. ENERGY_FORCE", &
2167 print_level=debug_print_level, filename="TDFORCE")
2168 CALL keyword_create(keyword, __location__, name="LIST", &
2169 description="Specifies a list of states for the force calculations.", &
2170 usage="LIST {integer} {integer} .. {integer}", repeats=.true., &
2171 n_var=-1, type_of_var=integer_t)
2172 CALL section_add_keyword(print_key, keyword)
2173 CALL keyword_release(keyword)
2174 CALL keyword_create(keyword, __location__, name="THRESHOLD", &
2175 description="Threshold for oszillator strength to screen states.", &
2176 usage="Threshold 0.01", &
2177 n_var=1, &
2178 type_of_var=real_t, &
2179 default_r_val=0.0_dp)
2180 CALL section_add_keyword(print_key, keyword)
2181 CALL keyword_release(keyword)
2182 CALL section_add_subsection(subsection, print_key)
2183 CALL section_release(print_key)
2184
2185 CALL section_add_subsection(section, subsection)
2186 CALL section_release(subsection)
2187
2188 END SUBROUTINE create_tddfpt2_section
2189
2190! **************************************************************************************************
2191!> \brief creates the stda input section (simplified Tamm Dancoff Approximation)
2192!> \param section the section to create
2193! **************************************************************************************************
2194 SUBROUTINE create_stda_section(section)
2195 TYPE(section_type), POINTER :: section
2196
2197 TYPE(keyword_type), POINTER :: keyword
2198
2199 cpassert(.NOT. ASSOCIATED(section))
2200 CALL section_create(section, __location__, name="sTDA", &
2201 description="parameters needed and setup for sTDA calculations", &
2202 n_keywords=3, n_subsections=0, repeats=.false.)
2203 NULLIFY (keyword)
2204
2205 CALL keyword_create(keyword, __location__, name="FRACTION", &
2206 variants=["HFX_FRACTION"], &
2207 description="The fraction of TB Hartree-Fock exchange to use in the Kernel. "// &
2208 "0.0 implies no HFX part is used in the kernel. ", &
2209 usage="FRACTION 0.0", default_r_val=0.0_dp)
2210 CALL section_add_keyword(section, keyword)
2211 CALL keyword_release(keyword)
2212
2213 ! even if scaling parameter for exchange FRACTION (see above) is zero, the semi-empirical electron repulsion
2214 ! operator for exchange is not, so that a keyword is required to switch off sTDA exchange (if wanted)
2215 CALL keyword_create(keyword, __location__, name="DO_EXCHANGE", &
2216 description="Explicitly including or switching off sTDA exchange", &
2217 usage="DO_EXCHANGE", default_l_val=.true., lone_keyword_l_val=.true.)
2218 CALL section_add_keyword(section, keyword)
2219 CALL keyword_release(keyword)
2220
2221 CALL keyword_create(keyword, __location__, name="DO_EWALD", &
2222 description="Use Ewald type method for Coulomb interaction", &
2223 usage="DO_EWALD", default_l_val=.false., lone_keyword_l_val=.true.)
2224 CALL section_add_keyword(section, keyword)
2225 CALL keyword_release(keyword)
2226
2227 CALL keyword_create(keyword, __location__, name="EPS_TD_FILTER", &
2228 description="Threshold for filtering the transition density matrix", &
2229 usage="EPS_TD_FILTER epsf", default_r_val=1.e-10_dp)
2230 CALL section_add_keyword(section, keyword)
2231 CALL keyword_release(keyword)
2232
2233 CALL keyword_create(keyword, __location__, name="MATAGA_NISHIMOTO_CEXP", &
2234 description="Exponent used in Mataga-Nishimoto formula for Coulomb (alpha). "// &
2235 "Default value is method dependent!", &
2236 usage="MATAGA_NISHIMOTO_CEXP cexp", default_r_val=-99.0_dp)
2237 CALL section_add_keyword(section, keyword)
2238 CALL keyword_release(keyword)
2239
2240 CALL keyword_create(keyword, __location__, name="MATAGA_NISHIMOTO_XEXP", &
2241 description="Exponent used in Mataga-Nishimoto formula for Exchange (beta). "// &
2242 "Default value is method dependent!", &
2243 usage="MATAGA_NISHIMOTO_XEXP xexp", default_r_val=-99.0_dp)
2244 CALL section_add_keyword(section, keyword)
2245 CALL keyword_release(keyword)
2246
2247 CALL keyword_create(keyword, __location__, name="COULOMB_SR_CUT", &
2248 description="Maximum range of short range part of Coulomb interaction.", &
2249 usage="COULOMB_SR_CUT rcut", default_r_val=20.0_dp)
2250 CALL section_add_keyword(section, keyword)
2251 CALL keyword_release(keyword)
2252
2253 CALL keyword_create(keyword, __location__, name="COULOMB_SR_EPS", &
2254 description="Threshold for short range part of Coulomb interaction.", &
2255 usage="COULOMB_SR_EPS sreps", default_r_val=1.e-03_dp)
2256 CALL section_add_keyword(section, keyword)
2257 CALL keyword_release(keyword)
2258
2259 END SUBROUTINE create_stda_section
2260
2261! **************************************************************************************************
2262!> \brief creates the RES input section (Reduced Excitation Space)
2263!> \param section the section to create
2264! **************************************************************************************************
2265 SUBROUTINE create_res_section(section)
2266 TYPE(section_type), POINTER :: section
2267
2268 TYPE(keyword_type), POINTER :: keyword
2269
2270 cpassert(.NOT. ASSOCIATED(section))
2271 CALL section_create(section, __location__, name="REDUCED_EXCITATION_SPACE", &
2272 description="Sets up a restricted (reduced) excitation space for TDDFT", &
2273 n_keywords=3, n_subsections=0, repeats=.false.)
2274
2275 NULLIFY (keyword)
2276 CALL keyword_create(keyword, __location__, &
2277 name="_SECTION_PARAMETERS_", &
2278 description="Controls the activation of RES calculation.", &
2279 default_l_val=.false., &
2280 lone_keyword_l_val=.true.)
2281 CALL section_add_keyword(section, keyword)
2282 CALL keyword_release(keyword)
2283
2284 CALL keyword_create(keyword, __location__, name="ENERGY_WINDOW", &
2285 description="Upper and lower cutoffs [eV] for orbitals to be included for excitations. ", &
2286 usage="ENERGY_WINDOW -5.0 0.0", default_r_vals=[-1.0e10_dp, 1.0e10_dp], &
2287 type_of_var=real_t, unit_str="eV")
2288 CALL section_add_keyword(section, keyword)
2289 CALL keyword_release(keyword)
2290
2291 CALL keyword_create(keyword, __location__, name="UPPER_ENERGY_CUTOFF", &
2292 description="Upper energy cutoff [eV] for orbitals to be included in excitations.", &
2293 usage="UPPER_ENERGY_CUTOFF -5.0", default_r_val=1.0e10_dp, &
2294 type_of_var=real_t, unit_str="eV")
2295 CALL section_add_keyword(section, keyword)
2296 CALL keyword_release(keyword)
2297
2298 CALL keyword_create(keyword, __location__, name="LOWER_ENERGY_CUTOFF", &
2299 description="Lower energy cutoff [eV] for orbitals to be included in excitations.", &
2300 usage="LOWER_ENERGY_CUTOFF -5.0", default_r_val=-1.0e10_dp, &
2301 type_of_var=real_t, unit_str="eV")
2302 CALL section_add_keyword(section, keyword)
2303 CALL keyword_release(keyword)
2304
2305 CALL keyword_create(keyword, __location__, name="MOLECULE_LIST", &
2306 description="Indices of molecules to be excited. "// &
2307 "This implies the calculation of molecular states through orbital location "// &
2308 "and subspace diagonalization.", &
2309 usage="MOLECULE_LIST {integer} {integer} .. {integer} ", &
2310 n_var=-1, type_of_var=integer_t, repeats=.false.)
2311 CALL section_add_keyword(section, keyword)
2312 CALL keyword_release(keyword)
2313
2314 END SUBROUTINE create_res_section
2315
2316! **************************************************************************************************
2317!> \brief creates an input section for electronic band structure calculations
2318!> \param section section to create
2319!> \par History
2320!> * 07.2023 created [Jan Wilhelm]
2321! **************************************************************************************************
2322 SUBROUTINE create_bandstructure_section(section)
2323 TYPE(section_type), POINTER :: section
2324
2325 TYPE(keyword_type), POINTER :: keyword
2326 TYPE(section_type), POINTER :: subsection
2327
2328 cpassert(.NOT. ASSOCIATED(section))
2329 CALL section_create(section, __location__, name="BANDSTRUCTURE", &
2330 description="Parameters needed to set up a calculation for "// &
2331 "electronic level energies of molecules and the electronic band "// &
2332 "structure of materials from post-SCF schemes (GW, perturbative "// &
2333 "spin-orbit coupling). Also, the density of states (DOS), "// &
2334 "projected density of states (PDOS), local density of states (LDOS), "// &
2335 "local valence band maximum (LVBM), local conduction band minimum "// &
2336 "(LCBM) and local band gap can be calculated. Please note that "// &
2337 "all methods in this section start from a Gamma-only DFT SCF. "// &
2338 "You need to make sure that the cell chosen in the DFT SCF is "// &
2339 "converged in the cell size. Band structures are computed "// &
2340 "for the primitive cell (i.e. the smallest possible unit cell of "// &
2341 "the input structure which is detected automatically). Moreover, "// &
2342 "spin-orbit coupling (SOC) on eigenvalues and band structures is "// &
2343 "available using Hartwigsen-Goedecker-Hutter "// &
2344 "pseudopotentials.", &
2345 n_keywords=1, n_subsections=1, repeats=.false.)
2346
2347 NULLIFY (keyword, subsection)
2348 CALL keyword_create(keyword, __location__, &
2349 name="_SECTION_PARAMETERS_", &
2350 description="Controls the activation of the band structure calculation.", &
2351 default_l_val=.false., &
2352 lone_keyword_l_val=.true.)
2353 CALL section_add_keyword(section, keyword)
2354 CALL keyword_release(keyword)
2355
2356 ! here we generate a subsection for getting a k-point path for the bandstructure
2357 CALL create_kpoint_set_section(subsection, "BANDSTRUCTURE_PATH")
2358 CALL section_add_subsection(section, subsection)
2359 CALL section_release(subsection)
2360
2361 CALL create_gw_section(subsection)
2362 CALL section_add_subsection(section, subsection)
2363 CALL section_release(subsection)
2364
2365 CALL create_soc_section(subsection)
2366 CALL section_add_subsection(section, subsection)
2367 CALL section_release(subsection)
2368
2369 CALL create_dos_section(subsection)
2370 CALL section_add_subsection(section, subsection)
2371 CALL section_release(subsection)
2372
2373 CALL create_floquet_section(subsection)
2374 CALL section_add_subsection(section, subsection)
2375 CALL section_release(subsection)
2376
2377 END SUBROUTINE create_bandstructure_section
2378
2379! **************************************************************************************************
2380!> \brief creates an input section for a GW calculation for the electronic band structure
2381!> \param section section to create
2382!> \par History
2383!> * 07.2023 created [Jan Wilhelm]
2384! **************************************************************************************************
2385 SUBROUTINE create_gw_section(section)
2386 TYPE(section_type), POINTER :: section
2387
2388 TYPE(keyword_type), POINTER :: keyword
2389 TYPE(section_type), POINTER :: print_key, subsection
2390
2391 cpassert(.NOT. ASSOCIATED(section))
2392 CALL section_create(section, __location__, name="GW", &
2393 description="Parameters needed to set up a GW calculation for "// &
2394 "electronic level energies $\varepsilon_{n\mathbf{k}}^{G_0W_0}$ "// &
2395 "of molecules and the band structure of materials: "// &
2396 "$\varepsilon_{n\mathbf{k}}^{G_0W_0}= "// &
2397 "\varepsilon_{n\mathbf{k}}^\text{DFT}+\Sigma_{n\mathbf{k}} "// &
2398 "-v^\text{xc}_{n\mathbf{k}}$. "// &
2399 "For the GW algorithm for molecules, see "// &
2400 "<https://doi.org/10.1021/acs.jctc.0c01282>. "// &
2401 "For 2D materials, see <https://doi.org/10.1021/acs.jctc.3c01230>.", &
2402 n_keywords=1, n_subsections=1, repeats=.false.)
2403
2404 NULLIFY (keyword)
2405 CALL keyword_create(keyword, __location__, &
2406 name="_SECTION_PARAMETERS_", &
2407 description="Controls the activation of the GW calculation.", &
2408 default_l_val=.false., &
2409 lone_keyword_l_val=.true.)
2410 CALL section_add_keyword(section, keyword)
2411 CALL keyword_release(keyword)
2412
2413 CALL keyword_create(keyword, __location__, name="NUM_TIME_FREQ_POINTS", &
2414 description="Number of discrete points for the imaginary-time "// &
2415 "grid and the imaginary-frequency grid. The more points, the more "// &
2416 "precise is the calculation. Typically, 10 points are good "// &
2417 "for 0.1 eV precision of band structures and molecular energy "// &
2418 "levels, 20 points for 0.03 eV precision, "// &
2419 "and 30 points for 0.01 eV precision, see Table I in "// &
2420 "<https://doi.org/10.1021/acs.jctc.0c01282>. GW computation time "// &
2421 "increases linearly with `NUM_TIME_FREQ_POINTS`.", &
2422 usage="NUM_TIME_FREQ_POINTS 30", &
2423 default_i_val=30)
2424 CALL section_add_keyword(section, keyword)
2425 CALL keyword_release(keyword)
2426
2427 CALL keyword_create(keyword, __location__, name="EPS_FILTER", &
2428 description="Determines a threshold for the DBCSR based sparse "// &
2429 "multiplications. Normally, `EPS_FILTER` determines accuracy "// &
2430 "and timing of low-scaling GW calculations. (Lower filter means "// &
2431 "higher numerical precision, but higher computational cost.)", &
2432 usage="EPS_FILTER 1.0E-6", &
2433 default_r_val=1.0e-8_dp)
2434 CALL section_add_keyword(section, keyword)
2435 CALL keyword_release(keyword)
2436
2437 CALL keyword_create(keyword, __location__, name="REGULARIZATION_MINIMAX", &
2438 description="Parameter to regularize the Fourier transformation with minimax grids. "// &
2439 "In case the parameter 0.0 is chosen, no regularization is performed.", &
2440 usage="REGULARIZATION_MINIMAX 1.0E-4", &
2441 default_r_val=-1.0_dp)
2442 CALL section_add_keyword(section, keyword)
2443 CALL keyword_release(keyword)
2444
2445 CALL keyword_create(keyword, __location__, name="REGULARIZATION_RI", &
2446 description="Parameter for RI regularization, setting a negative "// &
2447 "value triggers the default value. Affects RI basis set convergence "// &
2448 "but in any case large RI basis will give RI basis set convergence.", &
2449 usage="REGULARIZATION_RI 1.0E-4", &
2450 default_r_val=-1.0_dp)
2451 CALL section_add_keyword(section, keyword)
2452 CALL keyword_release(keyword)
2453
2454 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS_RI", &
2455 description="The cutoff radius (in Angstrom) for the truncated "// &
2456 "Coulomb operator. The larger the cutoff radius, the faster "// &
2457 "converges the resolution of the identity (RI) with respect to the "// &
2458 "RI basis set size. Larger cutoff radius means higher computational "// &
2459 "cost.", &
2460 usage="CUTOFF_RADIUS_RI 3.0", &
2461 default_r_val=cp_unit_to_cp2k(value=3.0_dp, unit_str="angstrom"), &
2462 type_of_var=real_t, unit_str="angstrom")
2463 CALL section_add_keyword(section, keyword)
2464 CALL keyword_release(keyword)
2465
2466 CALL keyword_create(keyword, __location__, name="MEMORY_PER_PROC", &
2467 description="Specify the available memory per MPI process. Set "// &
2468 "`MEMORY_PER_PROC` as accurately as possible for good performance. If "// &
2469 "`MEMORY_PER_PROC` is set lower as the actually available "// &
2470 "memory per MPI process, the performance will be "// &
2471 "bad; if `MEMORY_PER_PROC` is set higher as the actually "// &
2472 "available memory per MPI process, the program might run out of "// &
2473 "memory. You can calculate `MEMORY_PER_PROC` as follows: "// &
2474 "Get the memory per node on your machine, mem_per_node "// &
2475 "(for example, from a supercomputer website, typically between "// &
2476 "100 GB and 2 TB), get the number of "// &
2477 "MPI processes per node, n_MPI_proc_per_node"// &
2478 " (for example from your run-script; if you "// &
2479 "use slurm, the number behind '--ntasks-per-node' is the number "// &
2480 "of MPI processes per node). Then calculate "// &
2481 "`MEMORY_PER_PROC` = mem_per_node / n_MPI_proc_per_node "// &
2482 "(typically between 2 GB and 50 GB). Unit of keyword: Gigabyte (GB).", &
2483 usage="MEMORY_PER_PROC 16", &
2484 default_r_val=2.0_dp)
2485 CALL section_add_keyword(section, keyword)
2486 CALL keyword_release(keyword)
2487
2488 CALL keyword_create(keyword, __location__, name="APPROX_KP_EXTRAPOL", &
2489 description="If true, use only a 4x4 kpoint mesh for frequency "// &
2490 "points $\omega_j, j \ge 2$ (instead of a 4x4 and 6x6 k-point mesh). "// &
2491 "The k-point extrapolation of $W_{PQ}(i\omega_j,\mathbf{q})$ "// &
2492 "is done approximately from $W_{PQ}(i\omega_1,\mathbf{q})$.", &
2493 usage="APPROX_KP_EXTRAPOL", &
2494 default_l_val=.false., lone_keyword_l_val=.true.)
2495 CALL section_add_keyword(section, keyword)
2496 CALL keyword_release(keyword)
2497
2498 CALL keyword_create(keyword, __location__, name="SIZE_LATTICE_SUM", &
2499 description="Parameter determines how many neighbor cells $\mathbf{R}$ "// &
2500 "are used for computing "// &
2501 "$V_{PQ}(\mathbf{k}) = "// &
2502 "\sum_{\mathbf{R}} e^{i\mathbf{k}\cdot\mathbf{R}}\,\langle P, "// &
2503 "\text{cell}{=}\mathbf{0}|1/r|Q,\text{cell}{=}\mathbf{R}\rangle$. "// &
2504 "Normally, parameter does not need to be touched.", &
2505 usage="SIZE_LATTICE_SUM 4", &
2506 default_i_val=3)
2507 CALL section_add_keyword(section, keyword)
2508 CALL keyword_release(keyword)
2509
2510 CALL keyword_create( &
2511 keyword, __location__, name="KPOINTS_W", &
2512 description="Monkhorst-Pack k-point mesh of size N_x, N_y, N_z for calculating "// &
2513 "$W_{PQ}^\mathbf{R}=\int_\text{BZ}\frac{d\mathbf{k}}{\Omega_\text{BZ}}\, "// &
2514 "e^{-i\mathbf{k}\cdot\mathbf{R}}\,W_{PQ}(\mathbf{k})$. "// &
2515 αα"For non-periodic directions , choose N_ = 1. "// &
2516 "Automatic choice of the k-point mesh for negative "// &
2517 "values, i.e. KPOINTS_W -1 -1 -1. "// &
2518 "K-point extrapolation of W is automatically switched on.", &
2519 usage="KPOINTS_W N_x N_y N_z", &
2520 n_var=3, type_of_var=integer_t, default_i_vals=[-1, -1, -1])
2521 CALL section_add_keyword(section, keyword)
2522 CALL keyword_release(keyword)
2523
2524 CALL keyword_create(keyword, __location__, name="HEDIN_SHIFT", &
2525 description="If true, use Hedin's shift in G0W0, evGW and evGW0. "// &
2526 "Details see in Li et al. JCTC 18, 7570 "// &
2527 "(2022), Figure 1. G0W0 with Hedin's shift should give "// &
2528 "similar GW eigenvalues as evGW0; at a lower "// &
2529 "computational cost.", &
2530 usage="HEDIN_SHIFT", &
2531 default_l_val=.false., &
2532 lone_keyword_l_val=.true.)
2533 CALL section_add_keyword(section, keyword)
2534 CALL keyword_release(keyword)
2535
2536 CALL keyword_create(keyword, __location__, name="FREQ_MAX_FIT", &
2537 description=Σω"For analytic continuation, a fit on (i) is performed. "// &
2538 Σω"This fit is then evaluated at a real frequency, (), which is used "// &
2539 "in the quasiparticle equation "// &
2540 "$\varepsilon_{n\mathbf{k}}^{G_0W_0}= "// &
2541 "\varepsilon_{n\mathbf{k}}^\text{DFT}+\Sigma_{n\mathbf{k}} "// &
2542 "-v^\text{xc}_{n\mathbf{k}}$. The keyword FREQ_MAX_FIT "// &
2543 Σω"determines fitting range for the self-energy (i) on "// &
2544 ωω"imaginary axis: i*[0, _max] for empty orbitals/bands, i*[-_max,0] "// &
2545 ω"for occ orbitals. A smaller _max might lead to better numerical "// &
2546 "stability (i.e., if you observe clearly wrong GW eigenvalues/bands "// &
2547 ω"around HOMO/LUMO, decreasing _max might fix this issue). "// &
2548 ω"A small benchmark of _max is contained in Fig. 5 of "// &
2549 "J. Wilhelm et al., JCTC 12, 3623-3635 (2016). "// &
2550 ω"Note that we used _max = 1 Ha = 27.211 eV in the benchmark "// &
2551 "M. Azizi et al., PRB 109, 245101 (2024).", &
2552 unit_str="eV", &
2553 usage="FREQ_MAX_FIT 20.0", &
2554 default_r_val=cp_unit_to_cp2k(value=10.0_dp, unit_str="eV"))
2555 CALL section_add_keyword(section, keyword)
2556 CALL keyword_release(keyword)
2557
2558 NULLIFY (subsection, print_key)
2559 CALL section_create(subsection, __location__, name="PRINT", &
2560 description="Printing of GW restarts.", &
2561 n_keywords=2, n_subsections=1, repeats=.false.)
2562 CALL cp_print_key_section_create(print_key, __location__, "RESTART", &
2563 description="Controls the printing of restart files "// &
2564 χΣ"for , W, .", &
2565 filename="", print_level=low_print_level, &
2566 common_iter_levels=3)
2567 CALL section_add_subsection(subsection, print_key)
2568 CALL section_release(print_key)
2569
2570 CALL keyword_create(keyword, __location__, name="PRINT_DBT_CONTRACT", &
2571 description="Prints information of contraction routines.", &
2572 usage="PRINT_DBT_CONTRACT", &
2573 default_l_val=.false., &
2574 lone_keyword_l_val=.true.)
2575 CALL section_add_keyword(subsection, keyword)
2576 CALL keyword_release(keyword)
2577
2578 CALL keyword_create(keyword, __location__, name="PRINT_DBT_CONTRACT_VERBOSE", &
2579 description="Prints verbose information of contraction routines.", &
2580 usage="PRINT_DBT_CONTRACT_VERBOSE", &
2581 default_l_val=.false., &
2582 lone_keyword_l_val=.true.)
2583 CALL section_add_keyword(subsection, keyword)
2584 CALL keyword_release(keyword)
2585
2586 CALL keyword_create(keyword, __location__, name="RI_RS", &
2587 description="Real-Space Resolution of Identity (RI-RS) method. This "// &
2588 μν"approximation replaces the conventional 3-center RI integrals (|P) "// &
2589 "by a factorized representation on an atom-centered real-space grid "// &
2590 ℓμν≈∑ℓφμℓφνℓℓ"{r_}: (|P) _ _(r_) _(r_) Z_P. "// &
2591 â„“"The coefficients Z_P combine the numerical integration weights and "// &
2592 "the Coulomb potential of the auxiliary basis function P evaluated "// &
2593 â„“"at grid point r_. To reduce the computational cost, only grid points "// &
2594 "within the sphere B^P are included, where "// &
2595 "B^P = {r : |r - R_P| < Rc + r_P}. "// &
2596 "Here, r_P is the effective Gaussian basis radius for atom P at which "// &
2597 δ"the basis function magnitude falls below a threshold "// &
2598 "(currently controlled through EPS_FILTER). "// &
2599 "This locality approximation yields a sparse representation of the "// &
2600 "3-center integrals enables reduced computational cost. "// &
2601 "See details in https://doi.org/10.1063/1.5090605.", &
2602 usage="RI_RS", &
2603 default_l_val=.false., &
2604 lone_keyword_l_val=.true.)
2605 CALL section_add_keyword(section, keyword)
2606 CALL keyword_release(keyword)
2607
2608 CALL keyword_create(keyword, __location__, name="TIKHONOV", &
2609 description=α"Regularization parameter () used to stabilize "// &
2610 "the inversion of the grid-overlap matrix "// &
2611 "D in the Real-Space RI (RI-RS) method. See Equation (9) in https://doi.org/10.1063/1.5090605.", &
2612 usage="TIKHONOV 1.0E-8", &
2613 default_r_val=1.0e-08_dp)
2614 CALL section_add_keyword(section, keyword)
2615 CALL keyword_release(keyword)
2616
2617 CALL keyword_create(keyword, __location__, name="GRID_SELECT", &
2618 description="Selection of the atom-centeredgrid type used "// &
2619 "in RI-RS optimized by Duchemin and Blase. "// &
2620 "(1) def2-TZVPP: Grid optimized by Duchemin and Blase, "// &
2621 "available for elements up to the fourth row "// &
2622 "of the periodic table (see https://doi.org/10.1021/acs.jctc.1c00101). "// &
2623 "(2) cc-pVTZ: Optimized grids available for H, C, N, and O atoms "// &
2624 "(see https://doi.org/10.1063/1.5090605).", &
2625 usage="GRID_SELECT 1", &
2626 default_i_val=1)
2627 CALL section_add_keyword(section, keyword)
2628 CALL keyword_release(keyword)
2629
2630 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS_RI_RS", &
2631 description="Override (in Angstrom) of the truncated-Coulomb cutoff radius Rc used "// &
2632 "to size the per-atom RI-RS integration domain "// &
2633 "B^P = {r : |r - R_P| < Rc + r_AO(P)}, where r_AO(P) is the spatial extent of the "// &
2634 "most diffuse AO Gaussian on atom P. By default (-1.0) Rc falls back to "// &
2635 "CUTOFF_RADIUS_RI from the GW section (the same Rc used to build the RI metric "// &
2636 "integrals). Useful for convergence sweeps.", &
2637 usage="CUTOFF_RADIUS_RI_RS 15.0", &
2638 default_r_val=cp_unit_to_cp2k(value=-1.0_dp, unit_str="angstrom"), &
2639 type_of_var=real_t, unit_str="angstrom")
2640 CALL section_add_keyword(section, keyword)
2641 CALL keyword_release(keyword)
2642
2643 CALL keyword_create(keyword, __location__, name="N_PROCS_PER_ATOM_Z_LP", &
2644 description="Number of MPI ranks that cooperate on one atom's "// &
2645 "Cholesky factorisation in compute_coeff_Z_lP. Default 1 keeps "// &
2646 "the single-rank LAPACK dpotrf path (BLAS, fastest when "// &
2647 "D_local fits per rank). Setting > 1 enables a ScaLAPACK "// &
2648 "pdpotrf path: ranks are split into atom-groups of this size, "// &
2649 "D_local is block-cyclic distributed across each group (per-rank "// &
2650 "memory ~1/G), the compute_d_lp build is also distributed across "// &
2651 "the subgroup, and multiple groups process different atoms in "// &
2652 "parallel. Use for systems where n_local_grid is large enough "// &
2653 "that the dense (n_local_grid)^2 D_local does not fit in a "// &
2654 "single rank's memory.", &
2655 usage="N_PROCS_PER_ATOM_Z_LP 16", &
2656 default_i_val=1)
2657 CALL section_add_keyword(section, keyword)
2658 CALL keyword_release(keyword)
2659
2660 CALL section_add_subsection(section, subsection)
2661 CALL section_release(subsection)
2662
2663 END SUBROUTINE create_gw_section
2664
2665! **************************************************************************************************
2666!> \brief creates an input section for calculation SOC for the electronic band structure
2667!> \param section section to create
2668!> \par History
2669!> * 09.2023 created [Jan Wilhelm]
2670! **************************************************************************************************
2671 SUBROUTINE create_soc_section(section)
2672 TYPE(section_type), POINTER :: section
2673
2674 TYPE(keyword_type), POINTER :: keyword
2675
2676 cpassert(.NOT. ASSOCIATED(section))
2677 CALL section_create(section, __location__, name="SOC", &
2678 description="Switch on or off spin-orbit coupling. Use SOC "// &
2679 "parameters from non-local pseudopotentials as given in "// &
2680 "Hartwigsen, Goedecker, Hutter, Eq.(18), (19), "// &
2681 "<https://doi.org/10.1103/PhysRevB.58.3641>, "// &
2682 "$V_{\mu\nu}^{\mathrm{SOC}, (\alpha)} = "// &
2683 "(\hbar/2) \langle \phi_\mu | \sum_l \Delta "// &
2684 "V_l^\mathrm{SO}(\mathbf{r},\mathbf{r}') "// &
2685 "L^{(\alpha)} | \phi_\nu \rangle, "// &
2686 "\alpha = x, y, z$.", &
2687 n_keywords=1, n_subsections=1, repeats=.false.)
2688
2689 NULLIFY (keyword)
2690 CALL keyword_create(keyword, __location__, &
2691 name="_SECTION_PARAMETERS_", &
2692 description="Controls the activation of the SOC calculation.", &
2693 default_l_val=.false., &
2694 lone_keyword_l_val=.true.)
2695 CALL section_add_keyword(section, keyword)
2696 CALL keyword_release(keyword)
2697
2698 CALL keyword_create(keyword, __location__, name="ENERGY_WINDOW", &
2699 description="Apply SOC only for states with eigenvalues in the "// &
2700 "interval $[\varepsilon_\mathrm{VBM}-E_\mathrm{window}/2, "// &
2701 "\varepsilon_\mathrm{CBM}+E_\mathrm{window}/2]$. Might be necessary "// &
2702 "to use for large systems to prevent numerical instabilities.", &
2703 usage="ENERGY_WINDOW 5.0", &
2704 default_r_val=cp_unit_to_cp2k(value=40.0_dp, unit_str="eV"), &
2705 unit_str="eV")
2706 CALL section_add_keyword(section, keyword)
2707 CALL keyword_release(keyword)
2708
2709 END SUBROUTINE create_soc_section
2710
2711! **************************************************************************************************
2712!> \brief input section for computing the density of states and the projected density of states
2713!> \param section section to create
2714!> \par History
2715!> * 09.2023 created [Jan Wilhelm]
2716! **************************************************************************************************
2717 SUBROUTINE create_dos_section(section)
2718 TYPE(section_type), POINTER :: section
2719
2720 TYPE(keyword_type), POINTER :: keyword
2721 TYPE(section_type), POINTER :: subsection
2722
2723 cpassert(.NOT. ASSOCIATED(section))
2724 CALL section_create(section, __location__, name="DOS", &
2725 description="Parameters needed to calculate the density of states "// &
2726 "(DOS) and the projected density of states (PDOS).", &
2727 n_keywords=1, n_subsections=1, repeats=.false.)
2728
2729 NULLIFY (keyword)
2730 CALL keyword_create(keyword, __location__, &
2731 name="_SECTION_PARAMETERS_", &
2732 description="Controls the activation of the DOS calculation.", &
2733 default_l_val=.false., &
2734 lone_keyword_l_val=.true.)
2735 CALL section_add_keyword(section, keyword)
2736 CALL keyword_release(keyword)
2737
2738 CALL keyword_create(keyword, __location__, name="ENERGY_WINDOW", &
2739 description="Print DOS and PDOS in the energy window "// &
2740 "$[\varepsilon_\mathrm{VBM}-E_\mathrm{window}/2, "// &
2741 "\varepsilon_\mathrm{CBM}+E_\mathrm{window}/2]$,"// &
2742 " where VBM is the valence "// &
2743 "band maximum (or highest occupied molecular orbital, HOMO, for "// &
2744 "molecules) and CBM the conduction band minimum (or lowest "// &
2745 "unoccupied molecular orbital, LUMO, for molecules).", &
2746 usage="ENERGY_WINDOW 5.0", &
2747 default_r_val=cp_unit_to_cp2k(value=10.0_dp, unit_str="eV"), &
2748 unit_str="eV")
2749 CALL section_add_keyword(section, keyword)
2750 CALL keyword_release(keyword)
2751
2752 CALL keyword_create(keyword, __location__, name="ENERGY_STEP", &
2753 description="Resolution of the energy E when computing the $\rho(E)$.", &
2754 usage="ENERGY_STEP 0.01", &
2755 default_r_val=cp_unit_to_cp2k(value=0.01_dp, unit_str="eV"), &
2756 unit_str="eV")
2757 CALL section_add_keyword(section, keyword)
2758 CALL keyword_release(keyword)
2759
2760 CALL keyword_create(keyword, __location__, name="BROADENING", &
2761 description=α"Broadening in Gaussians used in the DOS; "// &
2762 "$\rho(E) = \sum_n \exp(((E-\varepsilon_n)/\alpha)^2)/("// &
2763 " \sqrt{2\pi} \alpha)$.", &
2764 usage="BROADENING 0.01", &
2765 default_r_val=cp_unit_to_cp2k(value=0.01_dp, unit_str="eV"), &
2766 unit_str="eV")
2767 CALL section_add_keyword(section, keyword)
2768 CALL keyword_release(keyword)
2769
2770 CALL keyword_create( &
2771 keyword, __location__, name="KPOINTS", &
2772 description="Monkhorst-Pack k-point mesh of size N_x, N_y, N_z for calculating "// &
2773 "the density of states (DOS). In GW, the KPOINT_DOS mesh is thus used as k-point "// &
2774 αα"mesh for the self-energy. For non-periodic directions , choose N_ = 1. "// &
2775 "Automatic choice of the k-point mesh for negative "// &
2776 α"values, i.e. KPOINTS_DOS -1 -1 -1 (automatic choice: N_ = 1 in non-periodic "// &
2777 "direction, 8 k-points in periodic direction). If you like to compute a "// &
2778 "band structure along a k-path, you can specify the k-path in "// &
2779 "&KPOINT_SET.", &
2780 usage="KPOINTS N_x N_y N_z", &
2781 n_var=3, type_of_var=integer_t, default_i_vals=[-1, -1, -1])
2782 CALL section_add_keyword(section, keyword)
2783 CALL keyword_release(keyword)
2784
2785 NULLIFY (subsection)
2786 CALL create_ldos_section(subsection)
2787 CALL section_add_subsection(section, subsection)
2788 CALL section_release(subsection)
2789
2790 END SUBROUTINE create_dos_section
2791
2792! **************************************************************************************************
2793!> \brief ...
2794!> \param section ...
2795! **************************************************************************************************
2796 SUBROUTINE create_ldos_section(section)
2797 TYPE(section_type), POINTER :: section
2798
2799 TYPE(keyword_type), POINTER :: keyword
2800
2801 cpassert(.NOT. ASSOCIATED(section))
2802 CALL section_create(section, __location__, name="LDOS", &
2803 description="Parameters needed to calculate the local density "// &
2804 "of states (LDOS). "// &
2805 "The LDOS is computed as $\rho(\mathbf{r},E) = "// &
2806 "\sum\limits_{n,\mathbf{k}}"// &
2807 " |\psi_{n\mathbf{k}}(r)|^2\, w_\mathbf{k}\, g(E-\varepsilon_{n\mathbf{k}})$ "// &
2808 "using the Gaussian weight function "// &
2809 "$g(x) = \exp(x^2/\alpha^2)/(\sqrt{2\pi}\alpha)$, $\alpha$ is the broadening "// &
2810 "from the &DOS section, and the k-point weight "// &
2811 "$w_\mathbf{k}$. The k-mesh is taken from the &DOS section.", &
2812 n_keywords=2, repeats=.false.)
2813
2814 NULLIFY (keyword)
2815 CALL keyword_create(keyword, __location__, &
2816 name="_SECTION_PARAMETERS_", &
2817 description="Activates the local VBM CBM gap calculation.", &
2818 default_l_val=.false., &
2819 lone_keyword_l_val=.true.)
2820 CALL section_add_keyword(section, keyword)
2821 CALL keyword_release(keyword)
2822
2823 CALL keyword_create(keyword, __location__, name="INTEGRATION", &
2824 description="Defines whether the LDOS is integrated along a "// &
2825 "coordinate. As an example, for INTEGRATION Z, the LDOS "// &
2826 "$\rho(x,y,E) = \int dz\, \rho(x,y,z,E)$ is computed.", &
2827 usage="INTEGRATION Z", &
2828 enum_c_vals=s2a("X", "Y", "Z", "NONE"), &
2829 enum_i_vals=[int_ldos_x, int_ldos_y, int_ldos_z, int_ldos_none], &
2830 enum_desc=s2a("Integrate over x coordinate (not yet implemented).", &
2831 "Integrate over y coordinate (not yet implemented).", &
2832 "Integrate over z coordinate.", &
2833 "No integration, print cube file as function "// &
2834 "of x,y,z (not yet implemented)."), &
2835 default_i_val=int_ldos_z)
2836 CALL section_add_keyword(section, keyword)
2837 CALL keyword_release(keyword)
2838
2839 CALL keyword_create( &
2840 keyword, __location__, name="BIN_MESH", &
2841 description="Mesh of size n x m for binning the space coordinates x and y of "// &
2842 "the LDOS $\rho(x,y,E)$. If -1, no binning is performed and the "// &
2843 "fine x, y resolution of the electron density from SCF is used.", &
2844 usage="BIN_MESH n m", &
2845 n_var=2, type_of_var=integer_t, default_i_vals=[10, 10])
2846 CALL section_add_keyword(section, keyword)
2847 CALL keyword_release(keyword)
2848
2849 END SUBROUTINE create_ldos_section
2850
2851! **************************************************************************************************
2852!> \brief creates an input section for a tip scan calculation
2853!> \param section section to create
2854!> \par History
2855!> * 04.2021 created [JGH]
2856! **************************************************************************************************
2857 SUBROUTINE create_tipscan_section(section)
2858 TYPE(section_type), POINTER :: section
2859
2860 TYPE(keyword_type), POINTER :: keyword
2861
2862 cpassert(.NOT. ASSOCIATED(section))
2863 CALL section_create(section, __location__, name="TIP_SCAN", &
2864 description="Parameters needed to set up a Tip Scan. "// &
2865 "Needs external definition of tip induced field.", &
2866 n_keywords=1, n_subsections=1, repeats=.false.)
2867
2868 NULLIFY (keyword)
2869
2870 CALL keyword_create(keyword, __location__, &
2871 name="_SECTION_PARAMETERS_", &
2872 description="Controls the activation of the Tip Scan procedure", &
2873 default_l_val=.false., &
2874 lone_keyword_l_val=.true.)
2875 CALL section_add_keyword(section, keyword)
2876 CALL keyword_release(keyword)
2877
2878 CALL keyword_create(keyword, __location__, name="SCAN_DIRECTION", &
2879 description="Defines scan direction and scan type(line, plane).", &
2880 usage="SCAN_DIRECTION XY", &
2881 enum_c_vals=s2a("X", "Y", "Z", "XY", "XZ", "YZ", "XYZ"), &
2882 enum_i_vals=[scan_x, scan_y, scan_z, scan_xy, scan_xz, scan_yz, scan_xyz], &
2883 default_i_val=scan_xy)
2884 CALL section_add_keyword(section, keyword)
2885 CALL keyword_release(keyword)
2886
2887 CALL keyword_create(keyword, __location__, name="REFERENCE_POINT", &
2888 description="The reference point to define the absolute position of the scan. ", &
2889 usage="REFERENCE_POINT 0.0 0.0 1.0", &
2890 n_var=3, default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp], type_of_var=real_t, &
2891 unit_str="angstrom")
2892 CALL section_add_keyword(section, keyword)
2893 CALL keyword_release(keyword)
2894
2895 CALL keyword_create(keyword, __location__, name="SCAN_POINTS", &
2896 description="Number of points calculated for each scan direction.", &
2897 usage="SCAN_POINTS 20 20", &
2898 n_var=-1, type_of_var=integer_t)
2899 CALL section_add_keyword(section, keyword)
2900 CALL keyword_release(keyword)
2901
2902 CALL keyword_create(keyword, __location__, name="SCAN_STEP", &
2903 description="Step size for each scan direction.", &
2904 usage="SCAN_STEP 0.01 0.01", &
2905 n_var=-1, type_of_var=real_t, unit_str="angstrom")
2906 CALL section_add_keyword(section, keyword)
2907 CALL keyword_release(keyword)
2908
2909 CALL keyword_create(keyword, __location__, name="TIP_FILENAME", &
2910 description="Filename of tip potential defined in cube file format.", &
2911 usage="TIP_FILENAME <filename>", &
2912 type_of_var=lchar_t)
2913 CALL section_add_keyword(section, keyword)
2914 CALL keyword_release(keyword)
2915
2916 END SUBROUTINE create_tipscan_section
2917
2918! **************************************************************************************************
2919!> \brief ...
2920!> \param section ...
2921!> \param section_name ...
2922!> \author Shridhar Shanbhag
2923! **************************************************************************************************
2924 SUBROUTINE create_floquet_section(section)
2925 TYPE(section_type), POINTER :: section
2926
2927 TYPE(keyword_type), POINTER :: keyword
2928
2929 CALL section_create(section, __location__, name="FLOQUET", &
2930 description="Parameters controlling the calculation of the "// &
2931 "Floquet band structure and Quasi-energies of a system driven "// &
2932 "by a periodic monochromatic electric field with any arbitrary "// &
2933 "polarisation state.", &
2934 n_keywords=1, n_subsections=0, repeats=.false.)
2935 NULLIFY (keyword)
2936
2937 CALL keyword_create(keyword, __location__, name="AMPLITUDE", &
2938 description="Electric field amplitude of the monochromatic light.", &
2939 usage="AMPLITUDE [Vm-1] 1.0E9", n_var=1, type_of_var=real_t, &
2940 unit_str="Vm-1", default_r_val=0.0_dp)
2941 CALL section_add_keyword(section, keyword)
2942 CALL keyword_release(keyword)
2943
2944 CALL keyword_create(keyword, __location__, name="FREQUENCY", &
2945 description="Frequency of the electric field for Floquet calculations "// &
2946 "expressed in terms of the energy of a photon in eV.", &
2947 usage="FREQUENCY 1.5", unit_str="eV", n_var=1, type_of_var=real_t, &
2948 default_r_val=cp_unit_to_cp2k(value=1.0_dp, unit_str="eV"))
2949 CALL section_add_keyword(section, keyword)
2950 CALL keyword_release(keyword)
2951
2952 CALL keyword_create(keyword, __location__, name="POLARISATION", &
2953 description="Polarisation vector of the input light. The "// &
2954 "amplitude in each direction is the product of the AMPLITUDE "// &
2955 "and the POLARISATION vector component. Eg. for light polarized "// &
2956 "in the x direction, use 1 0 0. For left-circularly polarized "// &
2957 "light travelling in the +z direction use 1 1 0 and set "// &
2958 π"PHASE_OFFSET 0 0.5 0 for a +/2 offset", &
2959 usage="POLARISATION 0.0 0.0 1.0", &
2960 default_r_vals=[0.0_dp, 0.0_dp, 1.0_dp])
2961 CALL section_add_keyword(section, keyword)
2962 CALL keyword_release(keyword)
2963
2964 CALL keyword_create(keyword, __location__, name="PHASE_OFFSETS", &
2965 description="Phase offset of the electric field in the "// &
2966 π"x, y, and z directions given in multiples of . For "// &
2967 "linearly polarized light, use 0 0 0 and for left-circularly "// &
2968 "polarized light travelling in the +z direction use "// &
2969 "PHASE_OFFSET 0.0 0.5 0 ", &
2970 usage="PHASE_OFFSETS 0.5 0 0", &
2971 default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp])
2972 CALL section_add_keyword(section, keyword)
2973 CALL keyword_release(keyword)
2974
2975 CALL keyword_create(keyword, __location__, name="MAX_FLOQUET_INDEX", &
2976 description="Largest absolute Floquet index up to which "// &
2977 "Floquet Hamiltonian is truncated. Use a larger value to "// &
2978 "ensure convergence at higher computational cost and a "// &
2979 "smaller value for faster computation. EPS_FLOQUET checks "// &
2980 "to ensure that the error due to truncation is small.", &
2981 usage="MAX_FLOQUET_INDEX 50", &
2982 default_i_val=50)
2983 CALL section_add_keyword(section, keyword)
2984 CALL keyword_release(keyword)
2985
2986 CALL keyword_create(keyword, __location__, name="EPS_FLOQUET", &
2987 description="Threshold on the error due to truncation of "// &
2988 "the Floquet Hamiltonian. Used to verify that MAX_FLOQUET_INDEX "// &
2989 "is large enough that truncation errors are small. "// &
2990 "If negative, the check is removed (not recommended).", &
2991 usage="EPS_FLOQUET 1.e-10", default_r_val=1.0e-10_dp)
2992 CALL section_add_keyword(section, keyword)
2993 CALL keyword_release(keyword)
2994
2995 CALL keyword_create(keyword, __location__, name="ENERGY_WINDOW", &
2996 description="Half-width of the energy range, in eV, centred "// &
2997 "on the Fermi level, over which the Floquet spectral "// &
2998 "function is evaluated.", &
2999 usage="ENERGY_WINDOW 5.0", &
3000 default_r_val=cp_unit_to_cp2k(value=10.0_dp, unit_str="eV"), &
3001 unit_str="eV")
3002 CALL section_add_keyword(section, keyword)
3003 CALL keyword_release(keyword)
3004
3005 CALL keyword_create(keyword, __location__, name="ENERGY_STEP", &
3006 description="Resolution of the energy E used to compute the "// &
3007 "spectral function within the energy window.", &
3008 usage="ENERGY_STEP 0.01", &
3009 default_r_val=cp_unit_to_cp2k(value=0.01_dp, unit_str="eV"), &
3010 unit_str="eV")
3011 CALL section_add_keyword(section, keyword)
3012 CALL keyword_release(keyword)
3013
3014 CALL keyword_create(keyword, __location__, name="BROADENING", &
3015 description="Lorentzian broadening applied to the peaks of the "// &
3016 "Floquet spectral function.", &
3017 usage="BROADENING 0.02", &
3018 default_r_val=cp_unit_to_cp2k(value=0.02_dp, unit_str="eV"), &
3019 unit_str="eV")
3020 CALL section_add_keyword(section, keyword)
3021 CALL keyword_release(keyword)
3022
3023 CALL keyword_create(keyword, __location__, name="FLOQUET_DOS_FILE_NAME", &
3024 description="File name used for the Floquet spectral function.", &
3025 usage="FLOQUET_DOS_FILE_NAME FLOQUET_DOS", &
3026 default_lc_val="FLOQUET_DOS")
3027 CALL section_add_keyword(section, keyword)
3028 CALL keyword_release(keyword)
3029
3030 CALL keyword_create(keyword, __location__, name="QUASI_ENERGIES_FILE_NAME", &
3031 description="File name used for the Floquet quasi-energies.", &
3032 usage="QUASI_ENERGIES_FILE_NAME QUASI_ENERGIES", &
3033 default_lc_val="QUASI_ENERGIES")
3034 CALL section_add_keyword(section, keyword)
3035 CALL keyword_release(keyword)
3036
3037 END SUBROUTINE create_floquet_section
3038
3039END MODULE input_cp2k_properties_dft
string_utilities::s2a
Definition string_utilities.F:49
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::putrino2000
integer, save, public putrino2000
Definition bibliography.F:36
bibliography::weber2009
integer, save, public weber2009
Definition bibliography.F:36
bibliography::kuhneheskeprodan2020
integer, save, public kuhneheskeprodan2020
Definition bibliography.F:36
bibliography::kondov2007
integer, save, public kondov2007
Definition bibliography.F:36
bibliography::luber2014
integer, save, public luber2014
Definition bibliography.F:36
bibliography::iannuzzi2005
integer, save, public iannuzzi2005
Definition bibliography.F:36
bibliography::sebastiani2001
integer, save, public sebastiani2001
Definition bibliography.F:36
bibliography::hernandez2025
integer, save, public hernandez2025
Definition bibliography.F:36
bibliography::putrino2002
integer, save, public putrino2002
Definition bibliography.F:36
bibliography::vazdacruz2021
integer, save, public vazdacruz2021
Definition bibliography.F:36
bibliography::hanasaki2025
integer, save, public hanasaki2025
Definition bibliography.F:36
bibliography::futera2017
integer, save, public futera2017
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::debug_print_level
integer, parameter, public debug_print_level
Definition cp_output_handling.F:73
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_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::int_ldos_y
integer, parameter, public int_ldos_y
Definition input_constants.F:1110
input_constants::use_mom_ref_coac
integer, parameter, public use_mom_ref_coac
Definition input_constants.F:509
input_constants::tddfpt_dipole_berry
integer, parameter, public tddfpt_dipole_berry
Definition input_constants.F:722
input_constants::oe_saop
integer, parameter, public oe_saop
Definition input_constants.F:607
input_constants::do_no_et
integer, parameter, public do_no_et
Definition input_constants.F:45
input_constants::current_orb_center_wannier
integer, parameter, public current_orb_center_wannier
Definition input_constants.F:514
input_constants::scan_x
integer, parameter, public scan_x
Definition input_constants.F:1326
input_constants::scan_xyz
integer, parameter, public scan_xyz
Definition input_constants.F:1326
input_constants::use_mom_ref_user
integer, parameter, public use_mom_ref_user
Definition input_constants.F:509
input_constants::tddfpt_sf_col
integer, parameter, public tddfpt_sf_col
Definition input_constants.F:604
input_constants::tddfpt_kernel_none
integer, parameter, public tddfpt_kernel_none
Definition input_constants.F:601
input_constants::use_mom_ref_com
integer, parameter, public use_mom_ref_com
Definition input_constants.F:509
input_constants::gto_cartesian
integer, parameter, public gto_cartesian
Definition input_constants.F:1322
input_constants::tddfpt_dipole_scf_moment
integer, parameter, public tddfpt_dipole_scf_moment
Definition input_constants.F:722
input_constants::gto_spherical
integer, parameter, public gto_spherical
Definition input_constants.F:1322
input_constants::current_gauge_atom
integer, parameter, public current_gauge_atom
Definition input_constants.F:514
input_constants::current_gauge_r
integer, parameter, public current_gauge_r
Definition input_constants.F:514
input_constants::oe_none
integer, parameter, public oe_none
Definition input_constants.F:607
input_constants::ot_precond_full_kinetic
integer, parameter, public ot_precond_full_kinetic
Definition input_constants.F:527
input_constants::current_gauge_r_and_step_func
integer, parameter, public current_gauge_r_and_step_func
Definition input_constants.F:514
input_constants::oe_shift
integer, parameter, public oe_shift
Definition input_constants.F:607
input_constants::int_ldos_x
integer, parameter, public int_ldos_x
Definition input_constants.F:1110
input_constants::current_orb_center_box
integer, parameter, public current_orb_center_box
Definition input_constants.F:514
input_constants::tddfpt_dipole_velocity
integer, parameter, public tddfpt_dipole_velocity
Definition input_constants.F:722
input_constants::current_orb_center_common
integer, parameter, public current_orb_center_common
Definition input_constants.F:514
input_constants::ot_precond_full_single
integer, parameter, public ot_precond_full_single
Definition input_constants.F:527
input_constants::scan_xy
integer, parameter, public scan_xy
Definition input_constants.F:1326
input_constants::scan_xz
integer, parameter, public scan_xz
Definition input_constants.F:1326
input_constants::tddfpt_kernel_full
integer, parameter, public tddfpt_kernel_full
Definition input_constants.F:601
input_constants::ot_precond_none
integer, parameter, public ot_precond_none
Definition input_constants.F:527
input_constants::scan_y
integer, parameter, public scan_y
Definition input_constants.F:1326
input_constants::int_ldos_z
integer, parameter, public int_ldos_z
Definition input_constants.F:1110
input_constants::ot_precond_full_single_inverse
integer, parameter, public ot_precond_full_single_inverse
Definition input_constants.F:527
input_constants::current_orb_center_atom
integer, parameter, public current_orb_center_atom
Definition input_constants.F:514
input_constants::scan_z
integer, parameter, public scan_z
Definition input_constants.F:1326
input_constants::tddfpt_sf_noncol
integer, parameter, public tddfpt_sf_noncol
Definition input_constants.F:604
input_constants::do_spin_density
integer, parameter, public do_spin_density
Definition input_constants.F:42
input_constants::tddfpt_dipole_length
integer, parameter, public tddfpt_dipole_length
Definition input_constants.F:722
input_constants::use_mom_ref_zero
integer, parameter, public use_mom_ref_zero
Definition input_constants.F:509
input_constants::oe_lb
integer, parameter, public oe_lb
Definition input_constants.F:607
input_constants::tddfpt_kernel_stda
integer, parameter, public tddfpt_kernel_stda
Definition input_constants.F:601
input_constants::int_ldos_none
integer, parameter, public int_ldos_none
Definition input_constants.F:1110
input_constants::tddfpt_dipole_velocity_old
integer, parameter, public tddfpt_dipole_velocity_old
Definition input_constants.F:722
input_constants::no_sf_tddfpt
integer, parameter, public no_sf_tddfpt
Definition input_constants.F:604
input_constants::do_et_ddapc
integer, parameter, public do_et_ddapc
Definition input_constants.F:45
input_constants::ot_precond_s_inverse
integer, parameter, public ot_precond_s_inverse
Definition input_constants.F:527
input_constants::do_full_density
integer, parameter, public do_full_density
Definition input_constants.F:42
input_constants::scan_yz
integer, parameter, public scan_yz
Definition input_constants.F:1326
input_constants::oe_gllb
integer, parameter, public oe_gllb
Definition input_constants.F:607
input_constants::ot_precond_full_all
integer, parameter, public ot_precond_full_all
Definition input_constants.F:527
input_cp2k_atprop
input section for atomic properties
Definition input_cp2k_atprop.F:14
input_cp2k_atprop::create_atprop_section
subroutine, public create_atprop_section(section)
Creates the ATOMIC section.
Definition input_cp2k_atprop.F:40
input_cp2k_dft
function that build the dft section of the input
Definition input_cp2k_dft.F:14
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_interp_section
subroutine, public create_interp_section(section)
creates the interpolation section
Definition input_cp2k_dft.F:1353
input_cp2k_kpoints
function that build the kpoints section of the input
Definition input_cp2k_kpoints.F:14
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_properties_dft
function that build the dft section of the input
Definition input_cp2k_properties_dft.F:14
input_cp2k_properties_dft::create_properties_section
subroutine, public create_properties_section(section)
Create the PROPERTIES section.
Definition input_cp2k_properties_dft.F:90
input_cp2k_qs
function that build the QS section of the input
Definition input_cp2k_qs.F:15
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_qs::create_ddapc_restraint_section
subroutine, public create_ddapc_restraint_section(section, section_name)
...
Definition input_cp2k_qs.F:626
input_cp2k_resp
function that builds the resp section of the input
Definition input_cp2k_resp.F:14
input_cp2k_resp::create_resp_section
subroutine, public create_resp_section(section)
Creates the RESP section.
Definition input_cp2k_resp.F:57
input_cp2k_xas
function that build the XAS section of the input
Definition input_cp2k_xas.F:15
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
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