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