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