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