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