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