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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 2000-2024 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_ddapc_restraint_section, &
44 create_interp_section, &
45 create_lrigpw_section, &
46 create_mgrid_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 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="RESTART", &
242 description="Restart the response calculation if the restart file exists", &
243 usage="RESTART", &
244 default_l_val=.false., lone_keyword_l_val=.true.)
245 CALL section_add_keyword(section, keyword)
246 CALL keyword_release(keyword)
247
248 CALL keyword_create(keyword, __location__, name="WFN_RESTART_FILE_NAME", &
249 variants=(/"RESTART_FILE_NAME"/), &
250 description="Root of the file names where to read the response functions from "// &
251 "which to restart the calculation of the linear response", &
252 usage="WFN_RESTART_FILE_NAME <FILENAME>", &
253 type_of_var=lchar_t)
254 CALL section_add_keyword(section, keyword)
255 CALL keyword_release(keyword)
256
257 IF (create_subsections) THEN
258 NULLIFY (subsection)
259
260 CALL create_localize_section(subsection)
261 CALL section_add_subsection(section, subsection)
262 CALL section_release(subsection)
263
264 CALL create_current_section(subsection)
265 CALL section_add_subsection(section, subsection)
266 CALL section_release(subsection)
267
268 CALL create_nmr_section(subsection)
269 CALL section_add_subsection(section, subsection)
270 CALL section_release(subsection)
271
272 CALL create_spin_spin_section(subsection)
273 CALL section_add_subsection(section, subsection)
274 CALL section_release(subsection)
275
276 CALL create_epr_section(subsection)
277 CALL section_add_subsection(section, subsection)
278 CALL section_release(subsection)
279
280 CALL create_polarizability_section(subsection)
281 CALL section_add_subsection(section, subsection)
282 CALL section_release(subsection)
283
284 CALL create_dcdr_section(subsection)
285 CALL section_add_subsection(section, subsection)
286 CALL section_release(subsection)
287
288 CALL create_vcd_section(subsection)
289 CALL section_add_subsection(section, subsection)
290 CALL section_release(subsection)
291
292 CALL section_create(subsection, __location__, name="PRINT", &
293 description="printing of information during the linear response calculation", &
294 repeats=.false.)
295
296 CALL cp_print_key_section_create( &
297 print_key, __location__, "program_run_info", &
298 description="Controls the printing of basic iteration information during the LINRES calculation", &
299 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
300 CALL section_add_subsection(subsection, print_key)
301 CALL section_release(print_key)
302
303 CALL cp_print_key_section_create(print_key, __location__, "RESTART", &
304 description="Controls the dumping of restart file of the response wavefunction. "// &
305 "For each set of response functions, i.e. for each perturbation, "// &
306 "one different restart file is dumped. These restart files should be "// &
307 "employed only to restart the same type of LINRES calculation, "// &
308 "i.e. with the same perturbation.", &
309 print_level=low_print_level, common_iter_levels=3, each_iter_names=s2a("ITER"), &
310 add_last=add_last_numeric, each_iter_values=(/3/), filename="")
311 CALL section_add_subsection(subsection, print_key)
312 CALL section_release(print_key)
313
314 CALL section_add_subsection(section, subsection)
315 CALL section_release(subsection)
316
317 END IF
318
319 END SUBROUTINE create_linres_section
320
321! **************************************************************************************************
322!> \brief creates the input structure used to activate
323!> calculation of position perturbation DFPT
324!> \param section ...
325!> \author Sandra Luber, Edward Ditler
326! **************************************************************************************************
327 SUBROUTINE create_dcdr_section(section)
328
329 TYPE(section_type), POINTER :: section
330
331 LOGICAL :: failure
332 TYPE(keyword_type), POINTER :: keyword
333 TYPE(section_type), POINTER :: print_key, subsection
334
335 failure = .false.
336 NULLIFY (keyword, print_key, subsection)
337
338 cpassert(.NOT. ASSOCIATED(section))
339
340 IF (.NOT. failure) THEN
341 CALL section_create(section, __location__, name="DCDR", &
342 description="Compute analytical gradients the dipole moments.", &
343 n_keywords=50, n_subsections=1, repeats=.false.)
344
345 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
346 description="controls the activation of the APT calculation", &
347 usage="&DCDR T", &
348 default_l_val=.false., &
349 lone_keyword_l_val=.true.)
350 CALL section_add_keyword(section, keyword)
351 CALL keyword_release(keyword)
352
353 CALL keyword_create(keyword, __location__, name="LIST_OF_ATOMS", &
354 description="Specifies a list of atoms.", &
355 usage="LIST {integer} {integer} .. {integer}", repeats=.true., &
356 n_var=-1, type_of_var=integer_t)
357 CALL section_add_keyword(section, keyword)
358 CALL keyword_release(keyword)
359
360 CALL keyword_create(keyword, __location__, name="DISTRIBUTED_ORIGIN", &
361 variants=(/"DO_GAUGE"/), &
362 description="Use the distributed origin (DO) gauge?", &
363 usage="DISTRIBUTED_ORIGIN T", &
364 default_l_val=.false., lone_keyword_l_val=.true.)
365 CALL section_add_keyword(section, keyword)
366 CALL keyword_release(keyword)
367
368 CALL keyword_create(keyword, __location__, name="ORBITAL_CENTER", &
369 description="The orbital center.", &
370 usage="ORBITAL_CENTER WANNIER", &
371 default_i_val=current_orb_center_wannier, &
372 enum_c_vals=s2a("WANNIER", "COMMON", "ATOM", "BOX"), &
373 enum_desc=s2a("Use the Wannier centers.", &
374 "Use a common center (works only for an isolate molecule).", &
375 "Use the atoms as center.", &
376 "Boxing."), &
377 enum_i_vals=(/current_orb_center_wannier, current_orb_center_common, &
378 current_orb_center_atom, current_orb_center_box/))
379 CALL section_add_keyword(section, keyword)
380 CALL keyword_release(keyword)
381
382 CALL keyword_create(keyword, __location__, name="REFERENCE", &
383 description="Gauge origin of the velocity gauge factor.", &
384 enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
385 enum_desc=s2a("Use Center of Mass", &
386 "Use Center of Atomic Charges", &
387 "Use User-defined Point", &
388 "Use Origin of Coordinate System"), &
389 enum_i_vals=(/use_mom_ref_com, &
390 use_mom_ref_coac, &
391 use_mom_ref_user, &
392 use_mom_ref_zero/), &
393 default_i_val=use_mom_ref_zero)
394 CALL section_add_keyword(section, keyword)
395 CALL keyword_release(keyword)
396
397 CALL keyword_create(keyword, __location__, name="REFERENCE_POINT", &
398 description="User-defined reference point of the velocity gauge factor.", &
399 usage="REFERENCE_POINT x y z", &
400 repeats=.false., n_var=3, type_of_var=real_t, unit_str='bohr')
401 CALL section_add_keyword(section, keyword)
402 CALL keyword_release(keyword)
403
404 NULLIFY (subsection)
405 CALL section_create(subsection, __location__, name="PRINT", &
406 description="print results of the magnetic dipole moment calculation", &
407 repeats=.false.)
408
409 CALL cp_print_key_section_create(print_key, __location__, "APT", &
410 description="Controls the printing of the electric dipole gradient", &
411 print_level=low_print_level, add_last=add_last_numeric, filename="")
412 CALL section_add_subsection(subsection, print_key)
413 CALL section_release(print_key)
414
415 CALL section_add_subsection(section, subsection)
416 CALL section_release(subsection)
417
418 NULLIFY (subsection)
419 CALL create_interp_section(subsection)
420 CALL section_add_subsection(section, subsection)
421 CALL section_release(subsection)
422
423 END IF
424
425 END SUBROUTINE create_dcdr_section
426
427! **************************************************************************************************
428!> \brief creates the input structure used to activate
429!> calculation of VCD spectra using DFPT
430!> \param section ...
431!> \author Sandra Luber, Tomas Zimmermann, Edward Ditler
432! **************************************************************************************************
433 SUBROUTINE create_vcd_section(section)
434
435 TYPE(section_type), POINTER :: section
436
437 TYPE(keyword_type), POINTER :: keyword
438 TYPE(section_type), POINTER :: print_key, subsection
439
440 NULLIFY (keyword, print_key, subsection)
441
442 cpassert(.NOT. ASSOCIATED(section))
443
444 CALL section_create(section, __location__, name="VCD", &
445 description="Carry out a VCD calculation.", &
446 n_keywords=50, n_subsections=1, repeats=.false.)
447
448 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
449 description="controls the activation of the APT/AAT calculation", &
450 usage="&VCD T", &
451 default_l_val=.false., &
452 lone_keyword_l_val=.true.)
453 CALL section_add_keyword(section, keyword)
454 CALL keyword_release(keyword)
455
456 CALL keyword_create(keyword, __location__, name="LIST_OF_ATOMS", &
457 description="Specifies a list of atoms.", &
458 usage="LIST {integer} {integer} .. {integer}", repeats=.true., &
459 n_var=-1, type_of_var=integer_t)
460 CALL section_add_keyword(section, keyword)
461 CALL keyword_release(keyword)
462
463 CALL keyword_create(keyword, __location__, name="DISTRIBUTED_ORIGIN", &
464 variants=(/"DO_GAUGE"/), &
465 description="Use the distributed origin (DO) gauge?", &
466 usage="DISTRIBUTED_ORIGIN T", &
467 default_l_val=.false., lone_keyword_l_val=.true.)
468 CALL section_add_keyword(section, keyword)
469 CALL keyword_release(keyword)
470
471 CALL keyword_create(keyword, __location__, name="ORIGIN_DEPENDENT_MFP", &
472 description="Use the origin dependent MFP operator.", &
473 usage="ORIGIN_DEPENDENT_MFP T", &
474 default_l_val=.false., lone_keyword_l_val=.true.)
475 CALL section_add_keyword(section, keyword)
476 CALL keyword_release(keyword)
477
478 CALL keyword_create(keyword, __location__, name="ORBITAL_CENTER", &
479 description="The orbital center.", &
480 usage="ORBITAL_CENTER WANNIER", &
481 default_i_val=current_orb_center_wannier, &
482 enum_c_vals=s2a("WANNIER", "COMMON", "ATOM", "BOX"), &
483 enum_desc=s2a("Use the Wannier centers.", &
484 "Use a common center (works only for an isolate molecule).", &
485 "Use the atoms as center.", &
486 "Boxing."), &
487 enum_i_vals=(/current_orb_center_wannier, current_orb_center_common, &
488 current_orb_center_atom, current_orb_center_box/))
489 CALL section_add_keyword(section, keyword)
490 CALL keyword_release(keyword)
491
492 ! The origin of the magnetic dipole operator (r - MAGNETIC_ORIGIN) x momentum
493 CALL keyword_create(keyword, __location__, name="MAGNETIC_ORIGIN", &
494 description="Gauge origin of the magnetic dipole operator.", &
495 enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
496 enum_desc=s2a("Use Center of Mass", &
497 "Use Center of Atomic Charges", &
498 "Use User-defined Point", &
499 "Use Origin of Coordinate System"), &
500 enum_i_vals=(/use_mom_ref_com, &
501 use_mom_ref_coac, &
502 use_mom_ref_user, &
503 use_mom_ref_zero/), &
504 default_i_val=use_mom_ref_zero)
505 CALL section_add_keyword(section, keyword)
506 CALL keyword_release(keyword)
507
508 CALL keyword_create(keyword, __location__, name="MAGNETIC_ORIGIN_REFERENCE", &
509 description="User-defined reference point of the magnetic dipole operator.", &
510 usage="REFERENCE_POINT x y z", &
511 repeats=.false., n_var=3, type_of_var=real_t, unit_str='bohr')
512 CALL section_add_keyword(section, keyword)
513 CALL keyword_release(keyword)
514
515 ! The origin of the coordinate system
516 CALL keyword_create(keyword, __location__, name="SPATIAL_ORIGIN", &
517 description="Gauge origin of the velocity gauge factor/spatial origin.", &
518 enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
519 enum_desc=s2a("Use Center of Mass", &
520 "Use Center of Atomic Charges", &
521 "Use User-defined Point", &
522 "Use Origin of Coordinate System"), &
523 enum_i_vals=(/use_mom_ref_com, &
524 use_mom_ref_coac, &
525 use_mom_ref_user, &
526 use_mom_ref_zero/), &
527 default_i_val=use_mom_ref_zero)
528 CALL section_add_keyword(section, keyword)
529 CALL keyword_release(keyword)
530
531 CALL keyword_create(keyword, __location__, name="SPATIAL_ORIGIN_REFERENCE", &
532 description="User-defined reference point of the velocity gauge factor/spatial origin.", &
533 usage="REFERENCE_POINT x y z", &
534 repeats=.false., n_var=3, type_of_var=real_t, unit_str='bohr')
535 CALL section_add_keyword(section, keyword)
536 CALL keyword_release(keyword)
537
538 NULLIFY (subsection)
539 CALL section_create(subsection, __location__, name="PRINT", &
540 description="print results of the magnetic dipole moment calculation", &
541 repeats=.false.)
542
543 CALL cp_print_key_section_create(print_key, __location__, "VCD", &
544 description="Controls the printing of the APTs and AATs", &
545 print_level=low_print_level, add_last=add_last_numeric, filename="")
546 CALL section_add_subsection(subsection, print_key)
547 CALL section_release(print_key)
548
549 CALL section_add_subsection(section, subsection)
550 CALL section_release(subsection)
551
552 NULLIFY (subsection)
553 CALL create_interp_section(subsection)
554 CALL section_add_subsection(section, subsection)
555 CALL section_release(subsection)
556
557 END SUBROUTINE create_vcd_section
558
559! **************************************************************************************************
560!> \brief creates the input structure used to activate
561!> calculation of induced current DFPT
562!> Available properties : none
563!> \param section the section to create
564!> \author MI/VW
565! **************************************************************************************************
566 SUBROUTINE create_current_section(section)
567 TYPE(section_type), POINTER :: section
568
569 TYPE(keyword_type), POINTER :: keyword
570 TYPE(section_type), POINTER :: print_key, subsection
571
572 NULLIFY (keyword, print_key, subsection)
573
574 cpassert(.NOT. ASSOCIATED(section))
575 CALL section_create(section, __location__, name="current", &
576 description="The induced current density is calculated by DFPT.", &
577 n_keywords=4, n_subsections=1, repeats=.false., &
578 citations=(/sebastiani2001, weber2009/))
579
580 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
581 description="controls the activation of the induced current calculation", &
582 usage="&CURRENT T", &
583 default_l_val=.false., &
584 lone_keyword_l_val=.true.)
585 CALL section_add_keyword(section, keyword)
586 CALL keyword_release(keyword)
587
588 CALL keyword_create(keyword, __location__, name="GAUGE", &
589 description="The gauge used to compute the induced current within GAPW.", &
590 usage="GAUGE R", &
591 default_i_val=current_gauge_r_and_step_func, &
592 enum_c_vals=s2a("R", "R_AND_STEP_FUNCTION", "ATOM"), &
593 enum_desc=s2a("Position gauge (doesnt work well).", &
594 "Position and step function for the soft and the local parts, respectively.", &
595 "Atoms."), &
596 enum_i_vals=(/current_gauge_r, current_gauge_r_and_step_func, current_gauge_atom/))
597 CALL section_add_keyword(section, keyword)
598 CALL keyword_release(keyword)
599
600 CALL keyword_create(keyword, __location__, name="GAUGE_ATOM_RADIUS", &
601 description="Build the gauge=atom using only the atoms within this radius.", &
602 usage="GAUGE_ATOM_RADIUS 10.0", &
603 type_of_var=real_t, &
604 default_r_val=cp_unit_to_cp2k(value=4.0_dp, unit_str="angstrom"), &
605 unit_str="angstrom")
606 CALL section_add_keyword(section, keyword)
607 CALL keyword_release(keyword)
608
609 CALL keyword_create(keyword, __location__, name="USE_OLD_GAUGE_ATOM", &
610 description="Use the old way to compute the gauge.", &
611 usage="USE_OLD_GAUGE_ATOM T", &
612 default_l_val=.true., lone_keyword_l_val=.true.)
613 CALL section_add_keyword(section, keyword)
614 CALL keyword_release(keyword)
615
616 CALL keyword_create(keyword, __location__, name="ORBITAL_CENTER", &
617 description="The orbital center.", &
618 usage="ORBITAL_CENTER WANNIER", &
619 default_i_val=current_orb_center_wannier, &
620 enum_c_vals=s2a("WANNIER", "COMMON", "ATOM", "BOX"), &
621 enum_desc=s2a("Use the Wannier centers.", &
622 "Use a common center (works only for an isolate molecule).", &
623 "Use the atoms as center.", &
624 "Boxing."), &
625 enum_i_vals=(/current_orb_center_wannier, current_orb_center_common, &
626 current_orb_center_atom, current_orb_center_box/))
627 CALL section_add_keyword(section, keyword)
628 CALL keyword_release(keyword)
629
630 CALL keyword_create(keyword, __location__, name="COMMON_CENTER", &
631 description="The common center ", usage="COMMON_CENTER 0.0 1.0 0.0", &
632 n_var=3, default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp/), type_of_var=real_t, &
633 unit_str="angstrom")
634 CALL section_add_keyword(section, keyword)
635 CALL keyword_release(keyword)
636
637 CALL keyword_create(keyword, __location__, name="NBOX", &
638 description="How many boxes along each directions ", usage="NBOX 6 6 5", &
639 n_var=3, default_i_vals=(/4, 4, 4/), type_of_var=integer_t)
640 CALL section_add_keyword(section, keyword)
641 CALL keyword_release(keyword)
642
643 CALL keyword_create(keyword, __location__, name="CHI_PBC", &
644 description="Calculate the succeptibility correction to the shift with PBC", &
645 usage="CHI_PBC T", &
646 default_l_val=.false., lone_keyword_l_val=.true.)
647 CALL section_add_keyword(section, keyword)
648 CALL keyword_release(keyword)
649
650 CALL keyword_create(keyword, __location__, name="FORCE_NO_FULL", &
651 description="Avoid the calculation of the state dependent perturbation term, "// &
652 "even if the orbital centers are set at Wannier centers or at Atom centers", &
653 usage="FORCE_NO_FULL T", &
654 default_l_val=.false., lone_keyword_l_val=.true.)
655 CALL section_add_keyword(section, keyword)
656 CALL keyword_release(keyword)
657
658 CALL keyword_create(keyword, __location__, name="SELECTED_STATES_ON_ATOM_LIST", &
659 description="Indexes of the atoms for selecting"// &
660 " the states to be used for the response calculations.", &
661 usage="SELECTED_STATES_ON_ATOM_LIST 1 2 10", &
662 n_var=-1, type_of_var=integer_t, repeats=.true.)
663 CALL section_add_keyword(section, keyword)
664 CALL keyword_release(keyword)
665
666 CALL keyword_create(keyword, __location__, name="SELECTED_STATES_ATOM_RADIUS", &
667 description="Select all the states included in the given radius around each atoms "// &
668 "in SELECTED_STATES_ON_ATOM_LIST.", &
669 usage="SELECTED_STATES_ATOM_RADIUS 2.0", &
670 type_of_var=real_t, &
671 default_r_val=cp_unit_to_cp2k(value=4.0_dp, unit_str="angstrom"), &
672 unit_str="angstrom")
673 CALL section_add_keyword(section, keyword)
674 CALL keyword_release(keyword)
675
676 CALL keyword_create(keyword, __location__, name="RESTART_CURRENT", &
677 description="Restart the induced current density calculation"// &
678 " from a previous run (not working yet).", &
679 usage="RESTART_CURRENT", default_l_val=.false., &
680 lone_keyword_l_val=.true.)
681 CALL section_add_keyword(section, keyword)
682 CALL keyword_release(keyword)
683
684 NULLIFY (subsection)
685 CALL section_create(subsection, __location__, name="PRINT", &
686 description="print results of induced current density calculation", &
687 repeats=.false.)
688
689 CALL cp_print_key_section_create(print_key, __location__, "CURRENT_CUBES", &
690 description="Controls the printing of the induced current density (not working yet).", &
691 print_level=high_print_level, add_last=add_last_numeric, filename="")
692 CALL keyword_create(keyword, __location__, name="stride", &
693 description="The stride (X,Y,Z) used to write the cube file "// &
694 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
695 " 1 number valid for all components (not working yet).", &
696 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
697 CALL section_add_keyword(print_key, keyword)
698 CALL keyword_release(keyword)
699 CALL keyword_create(keyword, __location__, name="APPEND", &
700 description="append the cube files when they already exist", &
701 default_l_val=.false., lone_keyword_l_val=.true.)
702 CALL section_add_keyword(print_key, keyword)
703 CALL keyword_release(keyword)
704
705 CALL section_add_subsection(subsection, print_key)
706 CALL section_release(print_key)
707
708 CALL cp_print_key_section_create(print_key, __location__, "RESPONSE_FUNCTION_CUBES", &
709 description="Controls the printing of the response functions (not working yet).", &
710 print_level=high_print_level, add_last=add_last_numeric, filename="")
711 CALL keyword_create(keyword, __location__, name="stride", &
712 description="The stride (X,Y,Z) used to write the cube file "// &
713 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
714 " 1 number valid for all components (not working yet).", &
715 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
716 CALL section_add_keyword(print_key, keyword)
717 CALL keyword_release(keyword)
718
719 CALL keyword_create(keyword, __location__, name="CUBES_LU_BOUNDS", &
720 variants=(/"CUBES_LU"/), &
721 description="The lower and upper index of the states to be printed as cube (not working yet).", &
722 usage="CUBES_LU_BOUNDS integer integer", &
723 n_var=2, default_i_vals=(/0, -2/), type_of_var=integer_t)
724 CALL section_add_keyword(print_key, keyword)
725 CALL keyword_release(keyword)
726
727 CALL keyword_create(keyword, __location__, name="CUBES_LIST", &
728 description="Indexes of the states to be printed as cube files "// &
729 "This keyword can be repeated several times "// &
730 "(useful if you have to specify many indexes) (not working yet).", &
731 usage="CUBES_LIST 1 2", &
732 n_var=-1, type_of_var=integer_t, repeats=.true.)
733 CALL section_add_keyword(print_key, keyword)
734 CALL keyword_release(keyword)
735 CALL keyword_create(keyword, __location__, name="APPEND", &
736 description="append the cube files when they already exist", &
737 default_l_val=.false., lone_keyword_l_val=.true.)
738 CALL section_add_keyword(print_key, keyword)
739 CALL keyword_release(keyword)
740
741 CALL section_add_subsection(subsection, print_key)
742 CALL section_release(print_key)
743
744 CALL section_add_subsection(section, subsection)
745 CALL section_release(subsection)
746
747 NULLIFY (subsection)
748 CALL create_interp_section(subsection)
749 CALL section_add_subsection(section, subsection)
750 CALL section_release(subsection)
751
752 END SUBROUTINE create_current_section
753
754! **************************************************************************************************
755!> \brief creates the input structure used to activate
756!> calculation of NMR chemical shift using
757!> the induced current obtained from DFPT
758!> Available properties : none
759!> \param section the section to create
760!> \author MI/VW
761! **************************************************************************************************
762 SUBROUTINE create_nmr_section(section)
763 TYPE(section_type), POINTER :: section
764
765 TYPE(keyword_type), POINTER :: keyword
766 TYPE(section_type), POINTER :: print_key, subsection
767
768 NULLIFY (keyword, print_key, subsection)
769
770 cpassert(.NOT. ASSOCIATED(section))
771 CALL section_create(section, __location__, name="nmr", &
772 description="The chemical shift is calculated by DFPT.", &
773 n_keywords=5, n_subsections=1, repeats=.false., &
774 citations=(/weber2009/))
775
776 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
777 description="controls the activation of the nmr calculation", &
778 usage="&NMR T", &
779 default_l_val=.false., &
780 lone_keyword_l_val=.true.)
781 CALL section_add_keyword(section, keyword)
782 CALL keyword_release(keyword)
783
784 CALL keyword_create(keyword, __location__, name="INTERPOLATE_SHIFT", &
785 description="Calculate the soft part of the chemical shift by interpolation ", &
786 usage="INTERPOLATE_SHIFT T", &
787 default_l_val=.false., lone_keyword_l_val=.true.)
788 CALL section_add_keyword(section, keyword)
789 CALL keyword_release(keyword)
790
791 CALL keyword_create(keyword, __location__, name="NICS", &
792 description="Calculate the chemical shift in a set of points"// &
793 " given from an external file", usage="NICS", &
794 default_l_val=.false., lone_keyword_l_val=.true.)
795 CALL section_add_keyword(section, keyword)
796 CALL keyword_release(keyword)
797
798 CALL keyword_create(keyword, __location__, name="NICS_FILE_NAME", &
799 description="Name of the file with the NICS points coordinates", &
800 usage="NICS_FILE_NAME nics_file", &
801 default_lc_val="nics_file")
802 CALL section_add_keyword(section, keyword)
803 CALL keyword_release(keyword)
804
805 CALL keyword_create(keyword, __location__, name="RESTART_NMR", &
806 description="Restart the NMR calculation from a previous run (NOT WORKING YET)", &
807 usage="RESTART_NMR", default_l_val=.false., &
808 lone_keyword_l_val=.true.)
809 CALL section_add_keyword(section, keyword)
810 CALL keyword_release(keyword)
811
812 CALL keyword_create(keyword, __location__, name="SHIFT_GAPW_RADIUS", &
813 description="While computing the local part of the shift (GAPW), "// &
814 "the integration is restricted to nuclei that are within this radius.", &
815 usage="SHIFT_GAPW_RADIUS 20.0", &
816 type_of_var=real_t, &
817 default_r_val=cp_unit_to_cp2k(value=60.0_dp, unit_str="angstrom"), &
818 unit_str="angstrom")
819 CALL section_add_keyword(section, keyword)
820 CALL keyword_release(keyword)
821
822 NULLIFY (subsection)
823 CALL section_create(subsection, __location__, name="PRINT", &
824 description="print results of nmr calculation", &
825 repeats=.false.)
826
827 CALL cp_print_key_section_create(print_key, __location__, "RESPONSE_FUNCTION_CUBES", &
828 description="Controls the printing of the response functions ", &
829 print_level=high_print_level, add_last=add_last_numeric, filename="")
830 CALL keyword_create(keyword, __location__, name="stride", &
831 description="The stride (X,Y,Z) used to write the cube file "// &
832 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
833 " 1 number valid for all components.", &
834 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
835 CALL section_add_keyword(print_key, keyword)
836 CALL keyword_release(keyword)
837
838 CALL keyword_create(keyword, __location__, name="CUBES_LU_BOUNDS", &
839 variants=(/"CUBES_LU"/), &
840 description="The lower and upper index of the states to be printed as cube", &
841 usage="CUBES_LU_BOUNDS integer integer", &
842 n_var=2, default_i_vals=(/0, -2/), type_of_var=integer_t)
843 CALL section_add_keyword(print_key, keyword)
844 CALL keyword_release(keyword)
845
846 CALL keyword_create(keyword, __location__, name="CUBES_LIST", &
847 description="Indexes of the states to be printed as cube files "// &
848 "This keyword can be repeated several times "// &
849 "(useful if you have to specify many indexes).", &
850 usage="CUBES_LIST 1 2", &
851 n_var=-1, type_of_var=integer_t, repeats=.true.)
852 CALL section_add_keyword(print_key, keyword)
853 CALL keyword_release(keyword)
854 CALL keyword_create(keyword, __location__, name="APPEND", &
855 description="append the cube files when they already exist", &
856 default_l_val=.false., lone_keyword_l_val=.true.)
857 CALL section_add_keyword(print_key, keyword)
858 CALL keyword_release(keyword)
859
860 CALL section_add_subsection(subsection, print_key)
861 CALL section_release(print_key)
862
863 CALL cp_print_key_section_create(print_key, __location__, "CHI_TENSOR", &
864 description="Controls the printing of susceptibility", &
865 print_level=high_print_level, add_last=add_last_numeric, filename="")
866 CALL section_add_subsection(subsection, print_key)
867 CALL section_release(print_key)
868
869 CALL cp_print_key_section_create(print_key, __location__, "SHIELDING_TENSOR", &
870 description="Controls the printing of the chemical shift", &
871 print_level=low_print_level, add_last=add_last_numeric, filename="")
872
873 CALL keyword_create(keyword, __location__, name="ATOMS_LU_BOUNDS", &
874 variants=(/"ATOMS_LU"/), &
875 description="The lower and upper atomic index for which the tensor is printed", &
876 usage="ATOMS_LU_BOUNDS integer integer", &
877 n_var=2, default_i_vals=(/0, -2/), type_of_var=integer_t)
878 CALL section_add_keyword(print_key, keyword)
879 CALL keyword_release(keyword)
880
881 CALL keyword_create(keyword, __location__, name="ATOMS_LIST", &
882 description="list of atoms for which the shift is printed into a file ", &
883 usage="LIST_ATOMS 1 2", n_var=-1, &
884 type_of_var=integer_t, repeats=.true.)
885 CALL section_add_keyword(print_key, keyword)
886 CALL keyword_release(keyword)
887
888 CALL section_add_subsection(subsection, print_key)
889 CALL section_release(print_key)
890
891 CALL section_add_subsection(section, subsection)
892 CALL section_release(subsection)
893
894 NULLIFY (subsection)
895 CALL create_interp_section(subsection)
896 CALL section_add_subsection(section, subsection)
897 CALL section_release(subsection)
898
899 END SUBROUTINE create_nmr_section
900
901! **************************************************************************************************
902!> \brief creates the input structure used to activate
903!> calculation of NMR spin-spin coupling (implementation not operating)
904!> Available properties : none
905!> \param section the section to create
906!> \author VW
907! **************************************************************************************************
908 SUBROUTINE create_spin_spin_section(section)
909 TYPE(section_type), POINTER :: section
910
911 TYPE(keyword_type), POINTER :: keyword
912 TYPE(section_type), POINTER :: print_key, subsection
913
914 NULLIFY (keyword, print_key, subsection)
915
916 cpassert(.NOT. ASSOCIATED(section))
917 CALL section_create(section, __location__, name="spinspin", &
918 description="Compute indirect spin-spin coupling constants.", &
919 n_keywords=5, n_subsections=1, repeats=.false.)
920
921 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
922 description="controls the activation of the nmr calculation", &
923 usage="&SPINSPIN T", &
924 default_l_val=.false., &
925 lone_keyword_l_val=.true.)
926 CALL section_add_keyword(section, keyword)
927 CALL keyword_release(keyword)
928
929 CALL keyword_create(keyword, __location__, name="RESTART_SPINSPIN", &
930 description="Restart the spin-spin calculation from a previous run (NOT WORKING YET)", &
931 usage="RESTART_SPINSPIN", default_l_val=.false., &
932 lone_keyword_l_val=.true.)
933 CALL section_add_keyword(section, keyword)
934 CALL keyword_release(keyword)
935
936 CALL keyword_create(keyword, __location__, name="ISSC_ON_ATOM_LIST", &
937 description="Atoms for which the issc is computed.", &
938 usage="ISSC_ON_ATOM_LIST 1 2 10", &
939 n_var=-1, type_of_var=integer_t, repeats=.true.)
940 CALL section_add_keyword(section, keyword)
941 CALL keyword_release(keyword)
942
943 CALL keyword_create(keyword, __location__, name="DO_FC", &
944 description="Compute the Fermi contact contribution", &
945 usage="DO_FC F", &
946 default_l_val=.true., lone_keyword_l_val=.true.)
947 CALL section_add_keyword(section, keyword)
948 CALL keyword_release(keyword)
949
950 CALL keyword_create(keyword, __location__, name="DO_SD", &
951 description="Compute the spin-dipolar contribution", &
952 usage="DO_SD F", &
953 default_l_val=.true., lone_keyword_l_val=.true.)
954 CALL section_add_keyword(section, keyword)
955 CALL keyword_release(keyword)
956
957 CALL keyword_create(keyword, __location__, name="DO_PSO", &
958 description="Compute the paramagnetic spin-orbit contribution", &
959 usage="DO_PSO F", &
960 default_l_val=.true., lone_keyword_l_val=.true.)
961 CALL section_add_keyword(section, keyword)
962 CALL keyword_release(keyword)
963
964 CALL keyword_create(keyword, __location__, name="DO_DSO", &
965 description="Compute the diamagnetic spin-orbit contribution (NOT YET IMPLEMENTED)", &
966 usage="DO_DSO F", &
967 default_l_val=.true., lone_keyword_l_val=.true.)
968 CALL section_add_keyword(section, keyword)
969 CALL keyword_release(keyword)
970
971 NULLIFY (subsection)
972 CALL section_create(subsection, __location__, name="PRINT", &
973 description="print results of the indirect spin-spin calculation", &
974 repeats=.false.)
975
976 CALL cp_print_key_section_create(print_key, __location__, "K_MATRIX", &
977 description="Controls the printing of the indirect spin-spin matrix", &
978 print_level=low_print_level, add_last=add_last_numeric, filename="")
979
980 CALL keyword_create(keyword, __location__, name="ATOMS_LIST", &
981 description="list of atoms for which the indirect spin-spin is printed into a file ", &
982 usage="LIST_ATOMS 1 2", n_var=-1, &
983 type_of_var=integer_t, repeats=.true.)
984 CALL section_add_keyword(print_key, keyword)
985 CALL keyword_release(keyword)
986
987 CALL section_add_subsection(subsection, print_key)
988 CALL section_release(print_key)
989
990 CALL section_add_subsection(section, subsection)
991 CALL section_release(subsection)
992
993 NULLIFY (subsection)
994 CALL create_interp_section(subsection)
995 CALL section_add_subsection(section, subsection)
996 CALL section_release(subsection)
997
998 END SUBROUTINE create_spin_spin_section
999
1000! **************************************************************************************************
1001!> \brief creates the input structure used to activate
1002!> calculation of EPR using
1003!> the induced current obtained from DFPT
1004!> Available properties : none
1005!> \param section the section to create
1006!> \author VW
1007! **************************************************************************************************
1008 SUBROUTINE create_epr_section(section)
1009 TYPE(section_type), POINTER :: section
1010
1011 TYPE(keyword_type), POINTER :: keyword
1012 TYPE(section_type), POINTER :: print_key, subsection, subsubsection
1013
1014 NULLIFY (keyword, print_key, subsection, subsubsection)
1015
1016 cpassert(.NOT. ASSOCIATED(section))
1017 CALL section_create(section, __location__, name="EPR", &
1018 description="The g tensor is calculated by DFPT ", &
1019 n_keywords=5, n_subsections=1, repeats=.false., &
1020 citations=(/weber2009/))
1021
1022 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1023 description="controls the activation of the epr calculation", &
1024 usage="&EPR T", &
1025 default_l_val=.false., &
1026 lone_keyword_l_val=.true.)
1027 CALL section_add_keyword(section, keyword)
1028 CALL keyword_release(keyword)
1029
1030 CALL keyword_create(keyword, __location__, name="RESTART_EPR", &
1031 description="Restart the EPR calculation from a previous run (NOT WORKING)", &
1032 usage="RESTART_EPR", default_l_val=.false., &
1033 lone_keyword_l_val=.true.)
1034 CALL section_add_keyword(section, keyword)
1035 CALL keyword_release(keyword)
1036
1037 NULLIFY (subsection)
1038 CALL section_create(subsection, __location__, name="PRINT", &
1039 description="print results of epr calculation", &
1040 repeats=.false.)
1041
1042 CALL cp_print_key_section_create(print_key, __location__, "NABLAVKS_CUBES", &
1043 description="Controls the printing of the components of nabla v_ks ", &
1044 print_level=high_print_level, add_last=add_last_numeric, filename="")
1045 CALL keyword_create(keyword, __location__, name="stride", &
1046 description="The stride (X,Y,Z) used to write the cube file "// &
1047 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1048 " 1 number valid for all components.", &
1049 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1050 CALL section_add_keyword(print_key, keyword)
1051 CALL keyword_release(keyword)
1052 CALL keyword_create(keyword, __location__, name="APPEND", &
1053 description="append the cube files when they already exist", &
1054 default_l_val=.false., lone_keyword_l_val=.true.)
1055 CALL section_add_keyword(print_key, keyword)
1056 CALL keyword_release(keyword)
1057
1058 CALL section_add_subsection(subsection, print_key)
1059 CALL section_release(print_key)
1060
1061 CALL cp_print_key_section_create(print_key, __location__, "G_TENSOR", &
1062 description="Controls the printing of the g tensor", &
1063 print_level=high_print_level, add_last=add_last_numeric, filename="")
1064 CALL create_xc_section(subsubsection)
1065 CALL section_add_subsection(print_key, subsubsection)
1066 CALL section_release(subsubsection)
1067
1068 CALL keyword_create(keyword, __location__, name="GAPW_MAX_ALPHA", &
1069 description="Maximum alpha of GTH potentials allowed on the soft grids ", &
1070 usage="GAPW_MAX_ALPHA real", default_r_val=5.0_dp)
1071 CALL section_add_keyword(print_key, keyword)
1072 CALL keyword_release(keyword)
1073
1074 CALL keyword_create(keyword, __location__, name="SOO_RHO_HARD", &
1075 description="Whether or not to include the atomic parts of the density "// &
1076 "in the SOO part of the g tensor", usage="SOO_RHO_HARD", &
1077 default_l_val=.false., lone_keyword_l_val=.true.)
1078 CALL section_add_keyword(print_key, keyword)
1079 CALL keyword_release(keyword)
1080
1081 CALL section_add_subsection(subsection, print_key)
1082 CALL section_release(print_key)
1083
1084 CALL cp_print_key_section_create(print_key, __location__, "RESPONSE_FUNCTION_CUBES", &
1085 description="Controls the printing of the response functions ", &
1086 print_level=high_print_level, add_last=add_last_numeric, filename="")
1087 CALL keyword_create(keyword, __location__, name="stride", &
1088 description="The stride (X,Y,Z) used to write the cube file "// &
1089 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1090 " 1 number valid for all components.", &
1091 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1092 CALL section_add_keyword(print_key, keyword)
1093 CALL keyword_release(keyword)
1094
1095 CALL keyword_create(keyword, __location__, name="CUBES_LU_BOUNDS", &
1096 variants=(/"CUBES_LU"/), &
1097 description="The lower and upper index of the states to be printed as cube", &
1098 usage="CUBES_LU_BOUNDS integer integer", &
1099 n_var=2, default_i_vals=(/0, -2/), type_of_var=integer_t)
1100 CALL section_add_keyword(print_key, keyword)
1101 CALL keyword_release(keyword)
1102
1103 CALL keyword_create(keyword, __location__, name="CUBES_LIST", &
1104 description="Indexes of the states to be printed as cube files "// &
1105 "This keyword can be repeated several times "// &
1106 "(useful if you have to specify many indexes).", &
1107 usage="CUBES_LIST 1 2", &
1108 n_var=-1, type_of_var=integer_t, repeats=.true.)
1109 CALL section_add_keyword(print_key, keyword)
1110 CALL keyword_release(keyword)
1111 CALL keyword_create(keyword, __location__, name="APPEND", &
1112 description="append the cube files when they already exist", &
1113 default_l_val=.false., lone_keyword_l_val=.true.)
1114 CALL section_add_keyword(print_key, keyword)
1115 CALL keyword_release(keyword)
1116
1117 CALL section_add_subsection(subsection, print_key)
1118 CALL section_release(print_key)
1119
1120 CALL section_add_subsection(section, subsection)
1121 CALL section_release(subsection)
1122
1123 NULLIFY (subsection)
1124 CALL create_interp_section(subsection)
1125 CALL section_add_subsection(section, subsection)
1126 CALL section_release(subsection)
1127
1128 END SUBROUTINE create_epr_section
1129
1130! **************************************************************************************************
1131!> \brief creates the input structure used to activate
1132!> calculation of polarizability tensor DFPT
1133!> Available properties : none
1134!> \param section the section to create
1135!> \author SL
1136! **************************************************************************************************
1137 SUBROUTINE create_polarizability_section(section)
1138
1139 TYPE(section_type), POINTER :: section
1140
1141 TYPE(keyword_type), POINTER :: keyword
1142 TYPE(section_type), POINTER :: print_key, subsection
1143
1144 NULLIFY (keyword, print_key, subsection)
1145
1146 cpassert(.NOT. ASSOCIATED(section))
1147 CALL section_create(section, __location__, name="POLAR", &
1148 description="Compute polarizabilities.", &
1149 n_keywords=5, n_subsections=1, repeats=.false., &
1150 citations=(/putrino2002/))
1151
1152 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1153 description="controls the activation of the polarizability calculation", &
1154 usage="&POLAR T", &
1155 default_l_val=.false., &
1156 lone_keyword_l_val=.true.)
1157 CALL section_add_keyword(section, keyword)
1158 CALL keyword_release(keyword)
1159
1160 CALL keyword_create(keyword, __location__, name="DO_RAMAN", &
1161 description="Compute the electric-dipole--electric-dipole polarizability", &
1162 usage="DO_RAMAN F", &
1163 citations=(/luber2014/), &
1164 default_l_val=.true., lone_keyword_l_val=.true.)
1165 CALL section_add_keyword(section, keyword)
1166 CALL keyword_release(keyword)
1167
1168 CALL keyword_create(keyword, __location__, name="PERIODIC_DIPOLE_OPERATOR", &
1169 description="Type of dipole operator: Berry phase(T) or Local(F)", &
1170 usage="PERIODIC_DIPOLE_OPERATOR T", &
1171 default_l_val=.true., lone_keyword_l_val=.true.)
1172 CALL section_add_keyword(section, keyword)
1173 CALL keyword_release(keyword)
1174
1175 NULLIFY (subsection)
1176 CALL section_create(subsection, __location__, name="PRINT", &
1177 description="print results of the polarizability calculation", &
1178 repeats=.false.)
1179
1180 CALL cp_print_key_section_create(print_key, __location__, "POLAR_MATRIX", &
1181 description="Controls the printing of the polarizabilities", &
1182 print_level=low_print_level, add_last=add_last_numeric, filename="")
1183
1184 CALL section_add_subsection(subsection, print_key)
1185 CALL section_release(print_key)
1186 CALL section_add_subsection(section, subsection)
1187 CALL section_release(subsection)
1188
1189 NULLIFY (subsection)
1190 CALL create_interp_section(subsection)
1191 CALL section_add_subsection(section, subsection)
1192 CALL section_release(subsection)
1193
1194 END SUBROUTINE create_polarizability_section
1195
1196! **************************************************************************************************
1197!> \brief creates the section for electron transfer coupling
1198!> \param section ...
1199!> \author fschiff
1200! **************************************************************************************************
1201 SUBROUTINE create_et_coupling_section(section)
1202 TYPE(section_type), POINTER :: section
1203
1204 TYPE(keyword_type), POINTER :: keyword
1205 TYPE(section_type), POINTER :: print_key, subsection
1206
1207 NULLIFY (keyword)
1208 cpassert(.NOT. ASSOCIATED(section))
1209 CALL section_create(section, __location__, name="ET_COUPLING", &
1210 description="specifies the two constraints/restraints for extracting ET coupling elements", &
1211 n_keywords=1, n_subsections=4, repeats=.false., citations=(/kondov2007, futera2017/))
1212
1213 NULLIFY (subsection)
1214 CALL create_ddapc_restraint_section(subsection, "DDAPC_RESTRAINT_A")
1215 CALL section_add_subsection(section, subsection)
1216 CALL section_release(subsection)
1217
1218 NULLIFY (subsection)
1219 CALL create_ddapc_restraint_section(subsection, "DDAPC_RESTRAINT_B")
1220 CALL section_add_subsection(section, subsection)
1221 CALL section_release(subsection)
1222
1223 NULLIFY (subsection)
1224 CALL create_projection(subsection, "PROJECTION")
1225 CALL section_add_subsection(section, subsection)
1226 CALL section_release(subsection)
1227
1228 CALL keyword_create(keyword, __location__, name="TYPE_OF_CONSTRAINT", &
1229 description="Specifies the type of constraint", &
1230 usage="TYPE_OF_CONSTRAINT DDAPC", &
1231 enum_c_vals=s2a("NONE", "DDAPC"), &
1232 enum_i_vals=(/do_no_et, do_et_ddapc/), &
1233 enum_desc=s2a("NONE", "DDAPC Constraint"), &
1234 default_i_val=do_no_et)
1235 CALL section_add_keyword(section, keyword)
1236 CALL keyword_release(keyword)
1237
1238 NULLIFY (print_key)
1239 CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_RUN_INFO", &
1240 description="Controls the printing basic info about the method", &
1241 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1242 CALL section_add_subsection(section, print_key)
1243 CALL section_release(print_key)
1244
1245 END SUBROUTINE create_et_coupling_section
1246
1247! **************************************************************************************************
1248!> \brief defines input sections for specification of Hilbert space partitioning
1249!> in projection-operator approach of electronic coupling calulation
1250!> \param section pointer to the section data structure
1251!> \param section_name name of the projection section
1252!> \author Z. Futera (02.2017)
1253! **************************************************************************************************
1254 SUBROUTINE create_projection(section, section_name)
1255
1256 ! Routine arguments
1257 TYPE(section_type), POINTER :: section
1258 CHARACTER(len=*), INTENT(in) :: section_name
1259
1260 TYPE(keyword_type), POINTER :: keyword
1261 TYPE(section_type), POINTER :: print_key, section_block, section_print
1262
1263! Routine name for dubug purposes
1264
1265 ! Sanity check
1266 cpassert(.NOT. ASSOCIATED(section))
1267
1268 ! Initialization
1269 NULLIFY (keyword)
1270 NULLIFY (print_key)
1271 NULLIFY (section_block)
1272 NULLIFY (section_print)
1273
1274 ! Input-file section definition
1275 CALL section_create(section, __location__, name=trim(adjustl(section_name)), &
1276 description="Projection-operator approach fo ET coupling calculation", &
1277 n_keywords=0, n_subsections=2, repeats=.false.)
1278
1279 ! Subsection #0: Log printing
1280 CALL cp_print_key_section_create(print_key, __location__, 'PROGRAM_RUN_INFO', &
1281 description="Controls printing of data and informations to log file", &
1282 print_level=low_print_level, filename="__STD_OUT__")
1283 CALL section_add_subsection(section, print_key)
1284 CALL section_release(print_key)
1285
1286 ! Subsection #1: Atomic blocks
1287 CALL section_create(section_block, __location__, name='BLOCK', &
1288 description="Part of the system (donor, acceptor, bridge,...)", &
1289 n_keywords=2, n_subsections=1, repeats=.true.)
1290 CALL section_add_subsection(section, section_block)
1291
1292 ! S#1 - Keyword #1: Atom IDs defining a Hilbert space block
1293 CALL keyword_create(keyword, __location__, name='ATOMS', &
1294 description="Array of atom IDs in the system part", &
1295 usage="ATOMS {integer} {integer} .. {integer}", &
1296 n_var=-1, type_of_var=integer_t, repeats=.false.)
1297 CALL section_add_keyword(section_block, keyword)
1298 CALL keyword_release(keyword)
1299
1300 ! S#1 - Keyword #1: Atom IDs defining a Hilbert space block
1301 CALL keyword_create(keyword, __location__, name='NELECTRON', &
1302 description="Number of electrons expected in the system part", &
1303 usage="NELECTRON {integer}", default_i_val=0)
1304 CALL section_add_keyword(section_block, keyword)
1305 CALL keyword_release(keyword)
1306
1307 ! S#1 - Subsection #1: Printing setting
1308 CALL section_create(section_print, __location__, name='PRINT', &
1309 description="Possible printing options in ET system part", &
1310 n_keywords=0, n_subsections=0, repeats=.false.)
1311 CALL section_add_subsection(section_block, section_print)
1312
1313 ! S#1 - S#1 - Keyword #1: MO coefficient on specific atom
1314 CALL keyword_create(keyword, __location__, name='MO_COEFF_ATOM', &
1315 description="Print out MO coeffiecients on given atom", &
1316 usage="MO_COEFF_ATOM {integer} {integer} .. {integer}", &
1317 type_of_var=integer_t, n_var=-1, repeats=.true.)
1318 CALL section_add_keyword(section_print, keyword)
1319 CALL keyword_release(keyword)
1320
1321 ! S#1 - S#1 - Keyword #1: MO coefficient of specific state
1322 CALL keyword_create(keyword, __location__, name='MO_COEFF_ATOM_STATE', &
1323 description="Print out MO coeffiecients of specific state", &
1324 usage="MO_COEFF_ATOM_STATE {integer} {integer} .. {integer}", &
1325 type_of_var=integer_t, n_var=-1, repeats=.true.)
1326 CALL section_add_keyword(section_print, keyword)
1327 CALL keyword_release(keyword)
1328
1329 ! S#1 - S#1 - Subsection #1: Saving MOs to CUBE files
1330 CALL cp_print_key_section_create(print_key, __location__, 'MO_CUBES', &
1331 description="Controls saving of MO cube files", &
1332 print_level=high_print_level, filename="")
1333
1334 ! S#1 - S#1 - S#1 - Keyword #1: Stride
1335 CALL keyword_create(keyword, __location__, name='STRIDE', &
1336 description="The stride (X,Y,Z) used to write the cube file", &
1337 usage="STRIDE {integer} {integer} {integer}", n_var=-1, &
1338 default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1339 CALL section_add_keyword(print_key, keyword)
1340 CALL keyword_release(keyword)
1341
1342 ! S#1 - S#1 - S#1 - Keyword #2: List of MO IDs
1343 CALL keyword_create(keyword, __location__, name='MO_LIST', &
1344 description="Indices of molecular orbitals to save", &
1345 usage="MO_LIST {integer} {integer} .. {integer}", &
1346 type_of_var=integer_t, n_var=-1, repeats=.true.)
1347 CALL section_add_keyword(print_key, keyword)
1348 CALL keyword_release(keyword)
1349
1350 ! S#1 - S#1 - S#1 - Keyword #2: Number of unoccupied states
1351 CALL keyword_create(keyword, __location__, name='NLUMO', &
1352 description="Number of unoccupied molecular orbitals to save", &
1353 usage="NLUMO {integer}", default_i_val=1)
1354 CALL section_add_keyword(print_key, keyword)
1355 CALL keyword_release(keyword)
1356
1357 ! S#1 - S#1 - S#1 - Keyword #3: Number of occupied states
1358 CALL keyword_create(keyword, __location__, name='NHOMO', &
1359 description="Number of occupied molecular orbitals to save", &
1360 usage="NHOMO {integer}", default_i_val=1)
1361 CALL section_add_keyword(print_key, keyword)
1362 CALL keyword_release(keyword)
1363
1364 CALL section_add_subsection(section_print, print_key)
1365 CALL section_release(print_key)
1366
1367 ! S#1 - S#1 - Clean
1368 CALL section_release(section_print)
1369
1370 ! S#1 - Clean
1371 CALL section_release(section_block)
1372
1373 ! S#1 - Subsection #1: Printing setting
1374 CALL section_create(section_print, __location__, name='PRINT', &
1375 description="Possible printing options in ET", &
1376 n_keywords=0, n_subsections=0, repeats=.false.)
1377 CALL section_add_subsection(section, section_print)
1378
1379 ! Print couplings
1380 CALL cp_print_key_section_create(print_key, __location__, 'COUPLINGS', &
1381 description="Controls printing couplings onto file", &
1382 print_level=low_print_level, filename="")
1383
1384 CALL keyword_create(keyword, __location__, name="APPEND", &
1385 description="append the files when they already exist", &
1386 default_l_val=.false., lone_keyword_l_val=.true.)
1387 CALL section_add_keyword(print_key, keyword)
1388 CALL keyword_release(keyword)
1389
1390 CALL section_add_subsection(section_print, print_key)
1391 CALL section_release(print_key)
1392
1393 CALL section_release(section_print)
1394
1395 END SUBROUTINE create_projection
1396
1397! **************************************************************************************************
1398!> \brief creates an input section for tddfpt calculation
1399!> \param section section to create
1400!> \par History
1401!> * 05.2016 forked from create_tddfpt_section [Sergey Chulkov]
1402!> * 08.2016 moved from module input_cp2k_dft [Sergey Chulkov]
1403! **************************************************************************************************
1404 SUBROUTINE create_tddfpt2_section(section)
1405 TYPE(section_type), POINTER :: section
1406
1407 TYPE(keyword_type), POINTER :: keyword
1408 TYPE(section_type), POINTER :: print_key, subsection
1409
1410 cpassert(.NOT. ASSOCIATED(section))
1411 CALL section_create(section, __location__, name="TDDFPT", &
1412 description="Parameters needed to set up the Time-Dependent "// &
1413 "Density Functional Perturbation Theory. "// &
1414 "Current implementation works for hybrid functionals. "// &
1415 "Can be used with Gaussian and Plane Waves (GPW) method only.", &
1416 n_keywords=12, n_subsections=4, repeats=.false., &
1417 citations=(/iannuzzi2005/))
1418
1419 NULLIFY (keyword, print_key, subsection)
1420
1421 CALL keyword_create(keyword, __location__, &
1422 name="_SECTION_PARAMETERS_", &
1423 description="Controls the activation of the TDDFPT procedure", &
1424 default_l_val=.false., &
1425 lone_keyword_l_val=.true.)
1426 CALL section_add_keyword(section, keyword)
1427 CALL keyword_release(keyword)
1428
1429 ! Integer
1430 CALL keyword_create(keyword, __location__, name="NSTATES", &
1431 description="Number of excited states to converge.", &
1432 n_var=1, type_of_var=integer_t, &
1433 default_i_val=1)
1434 CALL section_add_keyword(section, keyword)
1435 CALL keyword_release(keyword)
1436
1437 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
1438 description="Maximal number of iterations to be performed.", &
1439 n_var=1, type_of_var=integer_t, &
1440 default_i_val=50)
1441 CALL section_add_keyword(section, keyword)
1442 CALL keyword_release(keyword)
1443
1444 CALL keyword_create(keyword, __location__, name="MAX_KV", &
1445 description="Maximal number of Krylov space vectors. "// &
1446 "Davidson iterations will be restarted upon reaching this limit.", &
1447 n_var=1, type_of_var=integer_t, &
1448 default_i_val=5000)
1449 CALL section_add_keyword(section, keyword)
1450 CALL keyword_release(keyword)
1451
1452 CALL keyword_create(keyword, __location__, name="NLUMO", &
1453 description="Number of unoccupied orbitals to consider. "// &
1454 "Default is to use all unoccupied orbitals (-1).", &
1455 n_var=1, type_of_var=integer_t, &
1456 default_i_val=-1)
1457 CALL section_add_keyword(section, keyword)
1458 CALL keyword_release(keyword)
1459
1460 CALL keyword_create(keyword, __location__, name="NPROC_STATE", &
1461 description="Number of MPI processes to be used per excited state. "// &
1462 "Default is to use all processors (0).", &
1463 n_var=1, type_of_var=integer_t, &
1464 default_i_val=0)
1465 CALL section_add_keyword(section, keyword)
1466 CALL keyword_release(keyword)
1467
1468 ! kernel type
1469 CALL keyword_create(keyword, __location__, name="KERNEL", &
1470 description="Options to compute the kernel", &
1471 usage="KERNEL FULL", &
1472 enum_c_vals=s2a("FULL", "sTDA", "NONE"), &
1473 enum_i_vals=(/tddfpt_kernel_full, tddfpt_kernel_stda, tddfpt_kernel_none/), &
1474 default_i_val=tddfpt_kernel_full)
1475 CALL section_add_keyword(section, keyword)
1476 CALL keyword_release(keyword)
1477
1478 CALL keyword_create(keyword, __location__, name="OE_CORR", &
1479 description="Orbital energy correction potential.", &
1480 enum_c_vals=s2a("NONE", "LB94", "GLLB", "SAOP", "SHIFT"), &
1481 enum_i_vals=(/oe_none, oe_lb, oe_gllb, oe_saop, oe_shift/), &
1482 enum_desc=s2a("No orbital correction scheme is used", &
1483 "van Leeuwen and Baerends. PRA, 49:2421, 1994", &
1484 "Gritsenko, van Leeuwen, van Lenthe, Baerends. PRA, 51:1944, 1995", &
1485 "Gritsenko, Schipper, Baerends. Chem. Phys. Lett., 302:199, 1999", &
1486 "Constant shift of virtual and/or open-shell orbitals"), &
1487 default_i_val=oe_none)
1488 CALL section_add_keyword(section, keyword)
1489 CALL keyword_release(keyword)
1490
1491 ! SHIFTS
1492 CALL keyword_create(keyword, __location__, name="EV_SHIFT", &
1493 variants=s2a("VIRTUAL_SHIFT"), &
1494 description="Constant shift of virtual state eigenvalues.", &
1495 usage="EV_SHIFT 0.500", &
1496 n_var=1, type_of_var=real_t, &
1497 unit_str="eV", &
1498 default_r_val=0.0_dp)
1499 CALL section_add_keyword(section, keyword)
1500 CALL keyword_release(keyword)
1501 !
1502 CALL keyword_create(keyword, __location__, name="EOS_SHIFT", &
1503 variants=s2a("OPEN_SHELL_SHIFT"), &
1504 description="Constant shift of open shell eigenvalues.", &
1505 usage="EOS_SHIFT 0.200", &
1506 n_var=1, type_of_var=real_t, &
1507 unit_str="eV", &
1508 default_r_val=0.0_dp)
1509 CALL section_add_keyword(section, keyword)
1510 CALL keyword_release(keyword)
1511
1512 ! Real
1513 CALL keyword_create(keyword, __location__, name="CONVERGENCE", &
1514 description="Target accuracy for excited state energies.", &
1515 n_var=1, type_of_var=real_t, unit_str="hartree", &
1516 default_r_val=1.0e-5_dp)
1517 CALL section_add_keyword(section, keyword)
1518 CALL keyword_release(keyword)
1519
1520 CALL keyword_create(keyword, __location__, name="MIN_AMPLITUDE", &
1521 description="The smallest excitation amplitude to print.", &
1522 n_var=1, type_of_var=real_t, &
1523 default_r_val=5.0e-2_dp)
1524 CALL section_add_keyword(section, keyword)
1525 CALL keyword_release(keyword)
1526
1527 CALL keyword_create(keyword, __location__, name="ORTHOGONAL_EPS", &
1528 description="The largest possible overlap between the ground state and "// &
1529 "orthogonalised excited state wave-functions. Davidson iterations "// &
1530 "will be restarted when the overlap goes beyond this threshold in "// &
1531 "order to prevent numerical instability.", &
1532 n_var=1, type_of_var=real_t, &
1533 default_r_val=1.0e-4_dp)
1534 CALL section_add_keyword(section, keyword)
1535 CALL keyword_release(keyword)
1536
1537 ! Logical
1538 CALL keyword_create(keyword, __location__, name="RESTART", &
1539 description="Restart the TDDFPT calculation if a restart file exists", &
1540 n_var=1, type_of_var=logical_t, &
1541 default_l_val=.false., lone_keyword_l_val=.true.)
1542 CALL section_add_keyword(section, keyword)
1543 CALL keyword_release(keyword)
1544
1545 CALL keyword_create(keyword, __location__, name="RKS_TRIPLETS", &
1546 description="Compute triplet excited states using spin-unpolarised molecular orbitals.", &
1547 n_var=1, type_of_var=logical_t, &
1548 default_l_val=.false.)
1549 CALL section_add_keyword(section, keyword)
1550 CALL keyword_release(keyword)
1551
1552 CALL keyword_create(keyword, __location__, name="ADMM_KERNEL_XC_CORRECTION", &
1553 description="Use/Ignore ADMM correction xc functional for TD kernel. "// &
1554 "XC correction functional is defined in ground state XC section.", &
1555 n_var=1, type_of_var=logical_t, &
1556 default_l_val=.true., lone_keyword_l_val=.true.)
1557 CALL section_add_keyword(section, keyword)
1558 CALL keyword_release(keyword)
1559
1560 CALL keyword_create(keyword, __location__, name="ADMM_KERNEL_CORRECTION_SYMMETRIC", &
1561 description="ADMM correction functional in kernel is applied symmetrically. "// &
1562 "Original implementation is using a non-symmetric formula.", &
1563 n_var=1, type_of_var=logical_t, &
1564 default_l_val=.true., lone_keyword_l_val=.true.)
1565 CALL section_add_keyword(section, keyword)
1566 CALL keyword_release(keyword)
1567
1568 CALL keyword_create(keyword, __location__, name="DO_LRIGPW", &
1569 description="Local resolution of identity for Coulomb contribution.", &
1570 n_var=1, type_of_var=logical_t, &
1571 default_l_val=.false.)
1572 CALL section_add_keyword(section, keyword)
1573 CALL keyword_release(keyword)
1574
1575 CALL keyword_create(keyword, __location__, name="AUTO_BASIS", &
1576 description="Specify size of automatically generated auxiliary basis sets: "// &
1577 "Options={small,medium,large,huge}", &
1578 usage="AUTO_BASIS {basis_type} {basis_size}", &
1579 type_of_var=char_t, repeats=.true., n_var=-1, default_c_vals=(/"X", "X"/))
1580 CALL section_add_keyword(section, keyword)
1581 CALL keyword_release(keyword)
1582
1583 ! Strings
1584 CALL keyword_create(keyword, __location__, name="WFN_RESTART_FILE_NAME", &
1585 variants=(/"RESTART_FILE_NAME"/), &
1586 description="Name of the wave function restart file, may include a path."// &
1587 " If no file is specified, the default is to open the file as generated by"// &
1588 " the wave function restart print key.", &
1589 usage="WFN_RESTART_FILE_NAME <FILENAME>", &
1590 type_of_var=lchar_t)
1591 CALL section_add_keyword(section, keyword)
1592 CALL keyword_release(keyword)
1593
1594 ! DIPOLE subsection
1595 CALL section_create(subsection, __location__, name="DIPOLE_MOMENTS", &
1596 description="Parameters to compute oscillator strengths in the dipole approximation.", &
1597 n_keywords=3, n_subsections=0, repeats=.false.)
1598
1599 CALL keyword_create(keyword, __location__, name="DIPOLE_FORM", &
1600 description="Form of dipole transition integrals.", &
1601 enum_c_vals=s2a("BERRY", "LENGTH", "VELOCITY"), &
1602 enum_desc=s2a("Based on Berry phase formula (valid for fully periodic molecular systems only)", &
1603 "Length form &lang; i | r | j &rang; (valid for non-periodic molecular systems only)", &
1604 "Velocity form &lang; i | d/dr | j &rang;"), &
1605 enum_i_vals=(/tddfpt_dipole_berry, tddfpt_dipole_length, tddfpt_dipole_velocity/), &
1606 default_i_val=tddfpt_dipole_velocity)
1607 CALL section_add_keyword(subsection, keyword)
1608 CALL keyword_release(keyword)
1609
1610 CALL keyword_create(keyword, __location__, name="REFERENCE", &
1611 description="Reference point to calculate electric "// &
1612 "dipole moments using the dipole integrals in the length form.", &
1613 enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1614 enum_desc=s2a("Use Center of Mass", &
1615 "Use Center of Atomic Charges", &
1616 "Use User-defined Point", &
1617 "Use Origin of Coordinate System"), &
1618 enum_i_vals=(/use_mom_ref_com, &
1619 use_mom_ref_coac, &
1620 use_mom_ref_user, &
1621 use_mom_ref_zero/), &
1622 default_i_val=use_mom_ref_com)
1623 CALL section_add_keyword(subsection, keyword)
1624 CALL keyword_release(keyword)
1625
1626 CALL keyword_create(keyword, __location__, name="REFERENCE_POINT", &
1627 description="User-defined reference point.", &
1628 usage="REFERENCE_POINT x y z", &
1629 repeats=.false., n_var=3, type_of_var=real_t, unit_str='bohr')
1630 CALL section_add_keyword(subsection, keyword)
1631 CALL keyword_release(keyword)
1632
1633 CALL section_add_subsection(section, subsection)
1634 CALL section_release(subsection)
1635
1636 ! SOC functional
1637
1638 CALL section_create(subsection, __location__, name="SOC", &
1639 description="Is jet to be implemented", &
1640 n_keywords=2, n_subsections=0, repeats=.false.)
1641
1642 CALL keyword_create(keyword, __location__, name="EPS_FILTER", &
1643 variants=s2a("EPS_FILTER_MATRIX"), &
1644 description="The threshold used for sparse matrix operations", &
1645 usage="EPS_FILTER {real}", &
1646 type_of_var=real_t, &
1647 default_r_val=1.0e-10_dp)
1648 CALL section_add_keyword(subsection, keyword)
1649 CALL keyword_release(keyword)
1650
1651 CALL keyword_create(keyword, __location__, name="GRID", &
1652 variants=(/"ATOMIC_GRID"/), &
1653 description="Specification of the atomic angular and radial grids for "// &
1654 "a atomic kind. This keyword must be repeated for all kinds! "// &
1655 "Usage: GRID < LEBEDEV_GRID > < RADIAL_GRID >", &
1656 usage="GRID {string} {integer} {integer}", &
1657 n_var=3, type_of_var=char_t, repeats=.true.)
1658 CALL section_add_keyword(subsection, keyword)
1659 CALL keyword_release(keyword)
1660
1661 CALL section_add_subsection(section, subsection)
1662 CALL section_release(subsection)
1663
1664 ! kernel XC functional
1665 CALL create_xc_section(subsection)
1666 CALL section_add_subsection(section, subsection)
1667 CALL section_release(subsection)
1668
1669 ! MGRID subsection
1670 CALL create_mgrid_section(subsection, create_subsections=.false.)
1671 CALL section_add_subsection(section, subsection)
1672 CALL section_release(subsection)
1673
1674 ! sTDA subsection
1675 CALL create_stda_section(subsection)
1676 CALL section_add_subsection(section, subsection)
1677 CALL section_release(subsection)
1678
1679 ! LRI subsection
1680 CALL create_lrigpw_section(subsection)
1681 CALL section_add_subsection(section, subsection)
1682 CALL section_release(subsection)
1683
1684 ! LINRES section
1685 CALL create_linres_section(subsection, create_subsections=.false., default_set_tdlr=.true.)
1686 CALL section_add_subsection(section, subsection)
1687 CALL section_release(subsection)
1688
1689 ! PRINT subsection
1690 CALL section_create(subsection, __location__, name="PRINT", &
1691 description="Printing of information during the TDDFT run.", repeats=.false.)
1692
1693 CALL cp_print_key_section_create(print_key, __location__, name="PROGRAM_BANNER", &
1694 description="Controls the printing of the banner for TDDFPT program", &
1695 print_level=silent_print_level, filename="__STD_OUT__")
1696 CALL section_add_subsection(subsection, print_key)
1697 CALL section_release(print_key)
1698
1699 CALL cp_print_key_section_create(print_key, __location__, name="GUESS_VECTORS", &
1700 description="Controls the printing of initial guess vectors.", &
1701 print_level=low_print_level, filename="__STD_OUT__")
1702 CALL section_add_subsection(subsection, print_key)
1703 CALL section_release(print_key)
1704
1705 CALL cp_print_key_section_create(print_key, __location__, name="ITERATION_INFO", &
1706 description="Controls the printing of basic iteration information "// &
1707 "during the TDDFT run.", &
1708 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1709 CALL section_add_subsection(subsection, print_key)
1710 CALL section_release(print_key)
1711
1712 CALL cp_print_key_section_create(print_key, __location__, name="DETAILED_ENERGY", &
1713 description="Controls the printing of detailed energy information "// &
1714 "during the TDDFT run.", &
1715 print_level=medium_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1716 CALL section_add_subsection(subsection, print_key)
1717 CALL section_release(print_key)
1718
1719 CALL cp_print_key_section_create(print_key, __location__, name="BASIS_SET_FILE", &
1720 description="Controls the printing of a file with all basis sets used.", &
1721 print_level=debug_print_level, filename="BASIS_SETS")
1722 CALL section_add_subsection(subsection, print_key)
1723 CALL section_release(print_key)
1724
1725 CALL cp_print_key_section_create(print_key, __location__, name="RESTART", &
1726 description="Controls the dumping of the MO restart file during TDDFPT. "// &
1727 "By default keeps a short history of three restarts.", &
1728 print_level=low_print_level, common_iter_levels=3, &
1729 each_iter_names=s2a("TDDFT_SCF"), each_iter_values=(/10/), &
1730 add_last=add_last_numeric, filename="RESTART")
1731 CALL keyword_create(keyword, __location__, name="BACKUP_COPIES", &
1732 description="Specifies the maximum number of backup copies.", &
1733 usage="BACKUP_COPIES {int}", &
1734 default_i_val=1)
1735 CALL section_add_keyword(print_key, keyword)
1736 CALL keyword_release(keyword)
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="NTO_ANALYSIS", &
1741 description="Perform a natural transition orbital analysis.", &
1742 print_level=medium_print_level)
1743 CALL keyword_create(keyword, __location__, name="THRESHOLD", &
1744 description="Threshold for sum of NTO eigenvalues considered", &
1745 usage="Threshold 0.95", &
1746 n_var=1, &
1747 type_of_var=real_t, &
1748 default_r_val=0.975_dp)
1749 CALL section_add_keyword(print_key, keyword)
1750 CALL keyword_release(keyword)
1751 CALL keyword_create(keyword, __location__, name="INTENSITY_THRESHOLD", &
1752 description="Threshold for oscillator strength to screen states.", &
1753 usage="Intensity_threshold 0.01", &
1754 n_var=1, &
1755 type_of_var=real_t, &
1756 default_r_val=0.0_dp)
1757 CALL section_add_keyword(print_key, keyword)
1758 CALL keyword_release(keyword)
1759 CALL keyword_create(keyword, __location__, name="STATE_LIST", &
1760 description="Specifies a list of states for the NTO calculations.", &
1761 usage="STATE_LIST {integer} {integer} .. {integer}", &
1762 n_var=-1, type_of_var=integer_t)
1763 CALL section_add_keyword(print_key, keyword)
1764 CALL keyword_release(keyword)
1765 CALL keyword_create(keyword, __location__, name="CUBE_FILES", &
1766 description="Print NTOs on Cube Files", &
1767 usage="CUBE_FILES {logical}", repeats=.false., n_var=1, &
1768 default_l_val=.false., lone_keyword_l_val=.true., type_of_var=logical_t)
1769 CALL section_add_keyword(print_key, keyword)
1770 CALL keyword_release(keyword)
1771 CALL keyword_create(keyword, __location__, name="STRIDE", &
1772 description="The stride (X,Y,Z) used to write the cube file "// &
1773 "(larger values result in smaller cube files). Provide 3 numbers (for X,Y,Z) or"// &
1774 " 1 number valid for all components.", &
1775 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1776 CALL section_add_keyword(print_key, keyword)
1777 CALL keyword_release(keyword)
1778 CALL keyword_create(keyword, __location__, name="APPEND", &
1779 description="append the cube files when they already exist", &
1780 default_l_val=.false., lone_keyword_l_val=.true.)
1781 CALL section_add_keyword(print_key, keyword)
1782 CALL keyword_release(keyword)
1783 CALL section_add_subsection(subsection, print_key)
1784 CALL section_release(print_key)
1785
1786 CALL cp_print_key_section_create(print_key, __location__, "MOS_MOLDEN", &
1787 description="Write the NTO in Molden file format, for visualisation.", &
1788 print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MOS")
1789 CALL keyword_create(keyword, __location__, name="NDIGITS", &
1790 description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1791 usage="NDIGITS {int}", &
1792 default_i_val=3)
1793 CALL section_add_keyword(print_key, keyword)
1794 CALL keyword_release(keyword)
1795 CALL keyword_create(keyword, __location__, name="GTO_KIND", &
1796 description="Representation of Gaussian-type orbitals", &
1797 default_i_val=gto_spherical, &
1798 enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1799 enum_desc=s2a( &
1800 "Cartesian Gaussian orbitals. Use with caution", &
1801 "Spherical Gaussian orbitals. Incompatible with VMD"), &
1802 enum_i_vals=(/gto_cartesian, gto_spherical/))
1803 CALL section_add_keyword(print_key, keyword)
1804 CALL keyword_release(keyword)
1805 CALL section_add_subsection(subsection, print_key)
1806 CALL section_release(print_key)
1807
1808 CALL cp_print_key_section_create(print_key, __location__, name="NAMD_PRINT", &
1809 description="Controls the printout required for NAMD with NEWTONX.", &
1810 print_level=debug_print_level + 1, filename="CP2K_NEWTONX")
1811 CALL keyword_create(keyword, __location__, name="PRINT_VIRTUALS", &
1812 description="Print occupied AND virtual molecular orbital coefficients", &
1813 default_l_val=.false., lone_keyword_l_val=.true.)
1814 CALL section_add_keyword(print_key, keyword)
1815 CALL keyword_release(keyword)
1816 CALL keyword_create(keyword, __location__, name="PRINT_PHASES", &
1817 description="Print phases of occupied and virtuals MOs.", &
1818 default_l_val=.false., lone_keyword_l_val=.true.)
1819 CALL section_add_keyword(print_key, keyword)
1820 CALL keyword_release(keyword)
1821 CALL keyword_create(keyword, __location__, name="SCALE_WITH_PHASES", &
1822 description="Scale ES eigenvectors with phases of occupied and virtuals MOs.", &
1823 default_l_val=.false., lone_keyword_l_val=.true.)
1824 CALL section_add_keyword(print_key, keyword)
1825 CALL keyword_release(keyword)
1826 CALL section_add_subsection(subsection, print_key)
1827 CALL section_release(print_key)
1828
1829 !! SOC PRINT SECTION
1830 CALL cp_print_key_section_create(print_key, __location__, name="SOC_PRINT", &
1831 description="Controls the printout of the tddfpt2_soc modul", &
1832 print_level=debug_print_level + 1, filename="SOC")
1833 CALL keyword_create(keyword, __location__, name="UNIT_eV", &
1834 description="Will detrement if output in eVolt will be printef.", &
1835 default_l_val=.true., lone_keyword_l_val=.true.)
1836 CALL section_add_keyword(print_key, keyword)
1837 CALL keyword_release(keyword)
1838 CALL keyword_create(keyword, __location__, name="UNIT_wn", &
1839 description="Will detrement if output in wavenumbers will be printed.", &
1840 default_l_val=.false., lone_keyword_l_val=.true.)
1841 CALL section_add_keyword(print_key, keyword)
1842 CALL keyword_release(keyword)
1843 CALL keyword_create(keyword, __location__, name="SPLITTING", &
1844 description="Will add the SOC-Splitting as additional output", &
1845 default_l_val=.false., lone_keyword_l_val=.true.)
1846 CALL section_add_keyword(print_key, keyword)
1847 CALL keyword_release(keyword)
1848 CALL keyword_create(keyword, __location__, name="SOME", &
1849 description="Will add the SOC-Matrix as additional output in a different file", &
1850 default_l_val=.false., lone_keyword_l_val=.true.)
1851 CALL section_add_keyword(print_key, keyword)
1852 CALL keyword_release(keyword)
1853 CALL section_add_subsection(subsection, print_key)
1854 CALL section_release(print_key)
1855
1856 CALL cp_print_key_section_create(print_key, __location__, name="FORCES", &
1857 description="Controls the calculation and printing of excited state forces. "// &
1858 "This needs a RUN_TYPE that includes force evaluation, e.g. ENERGY_FORCE", &
1859 print_level=debug_print_level, filename="TDFORCE")
1860 CALL keyword_create(keyword, __location__, name="LIST", &
1861 description="Specifies a list of states for the force calculations.", &
1862 usage="LIST {integer} {integer} .. {integer}", repeats=.true., &
1863 n_var=-1, type_of_var=integer_t)
1864 CALL section_add_keyword(print_key, keyword)
1865 CALL keyword_release(keyword)
1866 CALL keyword_create(keyword, __location__, name="THRESHOLD", &
1867 description="Threshold for oszillator strength to screen states.", &
1868 usage="Threshold 0.01", &
1869 n_var=1, &
1870 type_of_var=real_t, &
1871 default_r_val=0.0_dp)
1872 CALL section_add_keyword(print_key, keyword)
1873 CALL keyword_release(keyword)
1874 CALL section_add_subsection(subsection, print_key)
1875 CALL section_release(print_key)
1876
1877 CALL section_add_subsection(section, subsection)
1878 CALL section_release(subsection)
1879
1880 END SUBROUTINE create_tddfpt2_section
1881
1882! **************************************************************************************************
1883!> \brief creates the stda input section (simplified Tamm Dancoff Approximation)
1884!> \param section the section to create
1885! **************************************************************************************************
1886 SUBROUTINE create_stda_section(section)
1887 TYPE(section_type), POINTER :: section
1888
1889 TYPE(keyword_type), POINTER :: keyword
1890
1891 cpassert(.NOT. ASSOCIATED(section))
1892 CALL section_create(section, __location__, name="sTDA", &
1893 description="parameters needed and setup for sTDA calculations", &
1894 n_keywords=3, n_subsections=0, repeats=.false.)
1895 NULLIFY (keyword)
1896
1897 CALL keyword_create(keyword, __location__, name="FRACTION", &
1898 variants=(/"HFX_FRACTION"/), &
1899 description="The fraction of TB Hartree-Fock exchange to use in the Kernel. "// &
1900 "0.0 implies no HFX part is used in the kernel. ", &
1901 usage="FRACTION 0.0", default_r_val=0.0_dp)
1902 CALL section_add_keyword(section, keyword)
1903 CALL keyword_release(keyword)
1904
1905 ! even if scaling parameter for exchange FRACTION (see above) is zero, the semi-empirical electron repulsion
1906 ! operator for exchange is not, so that a keyword is required to switch off sTDA exchange (if wanted)
1907 CALL keyword_create(keyword, __location__, name="DO_EXCHANGE", &
1908 description="Explicitly including or switching off sTDA exchange", &
1909 usage="DO_EXCHANGE", default_l_val=.true., lone_keyword_l_val=.true.)
1910 CALL section_add_keyword(section, keyword)
1911 CALL keyword_release(keyword)
1912
1913 CALL keyword_create(keyword, __location__, name="DO_EWALD", &
1914 description="Use Ewald type method for Coulomb interaction", &
1915 usage="DO_EWALD", default_l_val=.false., lone_keyword_l_val=.true.)
1916 CALL section_add_keyword(section, keyword)
1917 CALL keyword_release(keyword)
1918
1919 CALL keyword_create(keyword, __location__, name="EPS_TD_FILTER", &
1920 description="Threshold for filtering the transition density matrix", &
1921 usage="EPS_TD_FILTER epsf", default_r_val=1.e-10_dp)
1922 CALL section_add_keyword(section, keyword)
1923 CALL keyword_release(keyword)
1924
1925 CALL keyword_create(keyword, __location__, name="MATAGA_NISHIMOTO_CEXP", &
1926 description="Exponent used in Mataga-Nishimoto formula for Coulomb (alpha). "// &
1927 "Default value is method dependent!", &
1928 usage="MATAGA_NISHIMOTO_CEXP cexp", default_r_val=-99.0_dp)
1929 CALL section_add_keyword(section, keyword)
1930 CALL keyword_release(keyword)
1931
1932 CALL keyword_create(keyword, __location__, name="MATAGA_NISHIMOTO_XEXP", &
1933 description="Exponent used in Mataga-Nishimoto formula for Exchange (beta). "// &
1934 "Default value is method dependent!", &
1935 usage="MATAGA_NISHIMOTO_XEXP xexp", default_r_val=-99.0_dp)
1936 CALL section_add_keyword(section, keyword)
1937 CALL keyword_release(keyword)
1938
1939 CALL keyword_create(keyword, __location__, name="COULOMB_SR_CUT", &
1940 description="Maximum range of short range part of Coulomb interaction.", &
1941 usage="COULOMB_SR_CUT rcut", default_r_val=20.0_dp)
1942 CALL section_add_keyword(section, keyword)
1943 CALL keyword_release(keyword)
1944
1945 CALL keyword_create(keyword, __location__, name="COULOMB_SR_EPS", &
1946 description="Threshold for short range part of Coulomb interaction.", &
1947 usage="COULOMB_SR_EPS sreps", default_r_val=1.e-03_dp)
1948 CALL section_add_keyword(section, keyword)
1949 CALL keyword_release(keyword)
1950
1951 END SUBROUTINE create_stda_section
1952
1953! **************************************************************************************************
1954!> \brief creates an input section for electronic band structure calculations
1955!> \param section section to create
1956!> \par History
1957!> * 07.2023 created [Jan Wilhelm]
1958! **************************************************************************************************
1959 SUBROUTINE create_bandstructure_section(section)
1960 TYPE(section_type), POINTER :: section
1961
1962 TYPE(keyword_type), POINTER :: keyword
1963 TYPE(section_type), POINTER :: subsection
1964
1965 cpassert(.NOT. ASSOCIATED(section))
1966 CALL section_create(section, __location__, name="BANDSTRUCTURE", &
1967 description="Parameters needed to set up a calculation for "// &
1968 "electronic level energies of molecules and the electronic band "// &
1969 "structure of materials from post-SCF schemes (GW, perturbative "// &
1970 "spin-orbit coupling). Also, the density of states (DOS), "// &
1971 "projected density of states (PDOS), local density of states (LDOS), "// &
1972 "local valence band maximum (LVBM), local conduction band minimum "// &
1973 "(LCBM) and local band gap can be calculated. Please note that "// &
1974 "all methods in this section start from a Gamma-only DFT SCF. "// &
1975 "You need to make sure that the cell chosen in the DFT SCF is "// &
1976 "converged in the cell size. Band structures are computed "// &
1977 "for the primitive cell (i.e. the smallest possible unit cell of "// &
1978 "the input structure which is detected automatically). Moreover, "// &
1979 "spin-orbit coupling (SOC) on eigenvalues and band structures is "// &
1980 "available using Hartwigsen-Goedecker-Hutter "// &
1981 "pseudopotentials.", &
1982 n_keywords=1, n_subsections=1, repeats=.false.)
1983
1984 NULLIFY (keyword, subsection)
1985 CALL keyword_create(keyword, __location__, &
1986 name="_SECTION_PARAMETERS_", &
1987 description="Controls the activation of the band structure calculation.", &
1988 default_l_val=.false., &
1989 lone_keyword_l_val=.true.)
1990 CALL section_add_keyword(section, keyword)
1991 CALL keyword_release(keyword)
1992
1993 ! here we generate a subsection for getting a k-point path for the bandstructure
1994 CALL create_kpoint_set_section(subsection, "BANDSTRUCTURE_PATH")
1995 CALL section_add_subsection(section, subsection)
1996 CALL section_release(subsection)
1997
1998 CALL create_gw_section(subsection)
1999 CALL section_add_subsection(section, subsection)
2000 CALL section_release(subsection)
2001
2002 CALL create_soc_section(subsection)
2003 CALL section_add_subsection(section, subsection)
2004 CALL section_release(subsection)
2005
2006 CALL create_dos_section(subsection)
2007 CALL section_add_subsection(section, subsection)
2008 CALL section_release(subsection)
2009
2010 END SUBROUTINE create_bandstructure_section
2011
2012! **************************************************************************************************
2013!> \brief creates an input section for a GW calculation for the electronic band structure
2014!> \param section section to create
2015!> \par History
2016!> * 07.2023 created [Jan Wilhelm]
2017! **************************************************************************************************
2018 SUBROUTINE create_gw_section(section)
2019 TYPE(section_type), POINTER :: section
2020
2021 TYPE(keyword_type), POINTER :: keyword
2022 TYPE(section_type), POINTER :: print_key, subsection
2023
2024 cpassert(.NOT. ASSOCIATED(section))
2025 CALL section_create(section, __location__, name="GW", &
2026 description="Parameters needed to set up a GW calculation for "// &
2027 "electronic level energies of molecules and the band structure of "// &
2028 "materials (currently only 2D materials tested). For the GW "// &
2029 "algorithm for molecules, see "// &
2030 "<https://doi.org/10.1021/acs.jctc.0c01282>. "// &
2031 "For 2D materials, see <http://arxiv.org/abs/2306.16066>.", &
2032 n_keywords=1, n_subsections=1, repeats=.false.)
2033
2034 NULLIFY (keyword)
2035 CALL keyword_create(keyword, __location__, &
2036 name="_SECTION_PARAMETERS_", &
2037 description="Controls the activation of the GW calculation.", &
2038 default_l_val=.false., &
2039 lone_keyword_l_val=.true.)
2040 CALL section_add_keyword(section, keyword)
2041 CALL keyword_release(keyword)
2042
2043 CALL keyword_create(keyword, __location__, name="NUM_TIME_FREQ_POINTS", &
2044 description="Number of discrete points for the imaginary-time "// &
2045 "grid and the imaginary-frequency grid. The more points, the more "// &
2046 "precise is the calculation. Typically, 10 points are good "// &
2047 "for 0.1 eV precision of band structures and molecular energy "// &
2048 "levels, 20 points for 0.03 eV precision, "// &
2049 "and 30 points for 0.01 eV precision, see Table I in "// &
2050 "<https://doi.org/10.1021/acs.jctc.0c01282>. GW computation time "// &
2051 "increases linearly with `NUM_TIME_FREQ_POINTS`.", &
2052 usage="NUM_TIME_FREQ_POINTS 30", &
2053 default_i_val=30)
2054 CALL section_add_keyword(section, keyword)
2055 CALL keyword_release(keyword)
2056
2057 CALL keyword_create(keyword, __location__, name="EPS_FILTER", &
2058 description="Determines a threshold for the DBCSR based sparse "// &
2059 "multiplications. Normally, `EPS_FILTER` determines accuracy "// &
2060 "and timing of low-scaling GW calculations. (Lower filter means "// &
2061 "higher numerical precision, but higher computational cost.)", &
2062 usage="EPS_FILTER 1.0E-6", &
2063 default_r_val=1.0e-8_dp)
2064 CALL section_add_keyword(section, keyword)
2065 CALL keyword_release(keyword)
2066
2067 CALL keyword_create(keyword, __location__, name="MEMORY_PER_PROC", &
2068 description="Specify the available memory per MPI process. Set "// &
2069 "`MEMORY_PER_PROC` as accurately as possible for good performance. If "// &
2070 "`MEMORY_PER_PROC` is set lower as the actually available "// &
2071 "memory per MPI process, the performance will be "// &
2072 "bad; if `MEMORY_PER_PROC` is set higher as the actually "// &
2073 "available memory per MPI process, the program might run out of "// &
2074 "memory. You can calculate `MEMORY_PER_PROC` as follows: "// &
2075 "Get the memory per node on your machine, mem_per_node "// &
2076 "(for example, from a supercomputer website, typically between "// &
2077 "100 GB and 2 TB), get the number of "// &
2078 "MPI processes per node, n_MPI_proc_per_node"// &
2079 " (for example from your run-script; if you "// &
2080 "use slurm, the number behind '--ntasks-per-node' is the number "// &
2081 "of MPI processes per node). Then calculate "// &
2082 "`MEMORY_PER_PROC` = mem_per_node / n_MPI_proc_per_node "// &
2083 "(typically between 2 GB and 50 GB). Unit of keyword: Gigabyte (GB).", &
2084 usage="MEMORY_PER_PROC 16", &
2085 default_r_val=2.0_dp)
2086 CALL section_add_keyword(section, keyword)
2087 CALL keyword_release(keyword)
2088
2089 CALL keyword_create(keyword, __location__, name="APPROX_KP_EXTRAPOL", &
2090 description="If true, use only a 4x4 kpoint mesh for frequency "// &
2091 "points $\omega_j, j \ge 2$ (instead of a 4x4 and 6x6 k-point mesh). "// &
2092 "The k-point extrapolation of $W_{PQ}(i\omega_j,\mathbf{q})$ "// &
2093 "is done approximately from $W_{PQ}(i\omega_1,\mathbf{q})$.", &
2094 usage="APPROX_KP_EXTRAPOL", &
2095 default_l_val=.false., lone_keyword_l_val=.true.)
2096 CALL section_add_keyword(section, keyword)
2097 CALL keyword_release(keyword)
2098
2099 NULLIFY (subsection, print_key)
2100 CALL section_create(subsection, __location__, name="PRINT", &
2101 description="Printing of GW restarts.", &
2102 n_keywords=0, n_subsections=1, repeats=.false.)
2103 CALL cp_print_key_section_create(print_key, __location__, "RESTART", &
2104 description="Controls the printing of restart files "// &
2105 χΣ"for , W, .", &
2106 filename="", print_level=low_print_level, &
2107 common_iter_levels=3)
2108 CALL section_add_subsection(subsection, print_key)
2109 CALL section_release(print_key)
2110
2111 CALL section_add_subsection(section, subsection)
2112 CALL section_release(subsection)
2113
2114 END SUBROUTINE create_gw_section
2115
2116! **************************************************************************************************
2117!> \brief creates an input section for calculation SOC for the electronic band structure
2118!> \param section section to create
2119!> \par History
2120!> * 09.2023 created [Jan Wilhelm]
2121! **************************************************************************************************
2122 SUBROUTINE create_soc_section(section)
2123 TYPE(section_type), POINTER :: section
2124
2125 TYPE(keyword_type), POINTER :: keyword
2126
2127 cpassert(.NOT. ASSOCIATED(section))
2128 CALL section_create(section, __location__, name="SOC", &
2129 description="Switch on or off spin-orbit coupling. Use SOC "// &
2130 "parameters from non-local pseudopotentials as given in "// &
2131 "Hartwigsen, Goedecker, Hutter, Eq.(18), (19), "// &
2132 "<https://doi.org/10.1103/PhysRevB.58.3641>, "// &
2133 "$V_{\mu\nu}^{\mathrm{SOC}, (\alpha)} = "// &
2134 "(\hbar/2) \langle \phi_\mu | \sum_l \Delta "// &
2135 "V_l^\mathrm{SO}(\mathbf{r},\mathbf{r}') L^{(\alpha)} | \phi_\nu \rangle, "// &
2136 "\alpha = x, y, z$.", &
2137 n_keywords=1, n_subsections=1, repeats=.false.)
2138
2139 NULLIFY (keyword)
2140 CALL keyword_create(keyword, __location__, &
2141 name="_SECTION_PARAMETERS_", &
2142 description="Controls the activation of the SOC calculation.", &
2143 default_l_val=.false., &
2144 lone_keyword_l_val=.true.)
2145 CALL section_add_keyword(section, keyword)
2146 CALL keyword_release(keyword)
2147
2148 CALL keyword_create(keyword, __location__, name="ENERGY_WINDOW", &
2149 description="Apply SOC only for states with eigenvalues in the "// &
2150 "interval $[\varepsilon_\mathrm{VBM}-E_\mathrm{window}/2, "// &
2151 "\varepsilon_\mathrm{CBM}+E_\mathrm{window}/2]$. Might be necessary "// &
2152 "to use for large systems to prevent numerical instabilities.", &
2153 usage="ENERGY_WINDOW 5.0", &
2154 default_r_val=cp_unit_to_cp2k(value=-1.0_dp, unit_str="eV"), &
2155 unit_str="eV")
2156 CALL section_add_keyword(section, keyword)
2157 CALL keyword_release(keyword)
2158
2159 END SUBROUTINE create_soc_section
2160
2161! **************************************************************************************************
2162!> \brief input section for computing the density of states and the projected density of states
2163!> \param section section to create
2164!> \par History
2165!> * 09.2023 created [Jan Wilhelm]
2166! **************************************************************************************************
2167 SUBROUTINE create_dos_section(section)
2168 TYPE(section_type), POINTER :: section
2169
2170 TYPE(keyword_type), POINTER :: keyword
2171 TYPE(section_type), POINTER :: subsection
2172
2173 cpassert(.NOT. ASSOCIATED(section))
2174 CALL section_create(section, __location__, name="DOS", &
2175 description="Parameters needed to calculate the density of states "// &
2176 "(DOS) and the projected density of states (PDOS).", &
2177 n_keywords=1, n_subsections=1, repeats=.false.)
2178
2179 NULLIFY (keyword)
2180 CALL keyword_create(keyword, __location__, &
2181 name="_SECTION_PARAMETERS_", &
2182 description="Controls the activation of the DOS calculation.", &
2183 default_l_val=.false., &
2184 lone_keyword_l_val=.true.)
2185 CALL section_add_keyword(section, keyword)
2186 CALL keyword_release(keyword)
2187
2188 CALL keyword_create(keyword, __location__, name="ENERGY_WINDOW", &
2189 description="Print DOS and PDOS in the energy window "// &
2190 "$[\varepsilon_\mathrm{VBM}-E_\mathrm{window}/2, "// &
2191 "\varepsilon_\mathrm{CBM}+E_\mathrm{window}/2]$,"// &
2192 " where VBM is the valence "// &
2193 "band maximum (or highest occupied molecular orbital, HOMO, for "// &
2194 "molecules) and CBM the conduction band minimum (or lowest "// &
2195 "unoccupied molecular orbital, LUMO, for molecules).", &
2196 usage="ENERGY_WINDOW 5.0", &
2197 default_r_val=cp_unit_to_cp2k(value=10.0_dp, unit_str="eV"), &
2198 unit_str="eV")
2199 CALL section_add_keyword(section, keyword)
2200 CALL keyword_release(keyword)
2201
2202 CALL keyword_create(keyword, __location__, name="ENERGY_STEP", &
2203 description="Resolution of the energy E when computing the $\rho(E)$.", &
2204 usage="ENERGY_STEP 0.01", &
2205 default_r_val=cp_unit_to_cp2k(value=0.01_dp, unit_str="eV"), &
2206 unit_str="eV")
2207 CALL section_add_keyword(section, keyword)
2208 CALL keyword_release(keyword)
2209
2210 CALL keyword_create(keyword, __location__, name="BROADENING", &
2211 description=α"Broadening in Gaussians used in the DOS; "// &
2212 "$\rho(E) = \sum_n \exp(((E-\varepsilon_n)/\alpha)^2)/("// &
2213 " \sqrt{2\pi} \alpha)$.", &
2214 usage="BROADENING 0.01", &
2215 default_r_val=cp_unit_to_cp2k(value=0.01_dp, unit_str="eV"), &
2216 unit_str="eV")
2217 CALL section_add_keyword(section, keyword)
2218 CALL keyword_release(keyword)
2219
2220 CALL keyword_create( &
2221 keyword, __location__, name="KPOINTS", &
2222 description="Monkhorst-Pack k-point mesh of size N_x, N_y, N_z for calculating "// &
2223 "the density of states (DOS). In GW, the KPOINT_DOS mesh is thus used as k-point "// &
2224 αα"mesh for the self-energy. For non-periodic directions , choose N_ = 1. "// &
2225 "Automatic choice of the k-point mesh for negative "// &
2226 α"values, e.g. KPOINTS_DOS -1 -1 -1 (automatic choice: N_ = 1 in non-periodic "// &
2227 "direction, 8 k-points in periodic direction). If you like to compute a "// &
2228 "band structure along a k-path, you can specify the k-path in "// &
2229 "&KPOINT_SET.", &
2230 usage="KPOINTS N_x N_y N_z", &
2231 n_var=3, type_of_var=integer_t, default_i_vals=(/-1, -1, -1/))
2232 CALL section_add_keyword(section, keyword)
2233 CALL keyword_release(keyword)
2234
2235 NULLIFY (subsection)
2236 CALL create_ldos_section(subsection)
2237 CALL section_add_subsection(section, subsection)
2238 CALL section_release(subsection)
2239
2240 END SUBROUTINE create_dos_section
2241
2242! **************************************************************************************************
2243!> \brief ...
2244!> \param section ...
2245! **************************************************************************************************
2246 SUBROUTINE create_ldos_section(section)
2247 TYPE(section_type), POINTER :: section
2248
2249 TYPE(keyword_type), POINTER :: keyword
2250
2251 cpassert(.NOT. ASSOCIATED(section))
2252 CALL section_create(section, __location__, name="LDOS", &
2253 description="Parameters needed to calculate the local density "// &
2254 "of states (LDOS). "// &
2255 "The LDOS is computed as $\rho(\mathbf{r},E) = "// &
2256 "\sum\limits_{n,\mathbf{k}}"// &
2257 " |\psi_{n\mathbf{k}}(r)|^2\, w_\mathbf{k}\, g(E-\varepsilon_{n\mathbf{k}})$ "// &
2258 "using the Gaussian weight function "// &
2259 "$g(x) = \exp(x^2/\alpha^2)/(\sqrt{2\pi}\alpha)$, $\alpha$ is the broadening "// &
2260 "from the &DOS section, and the k-point weight "// &
2261 "$w_\mathbf{k}$. The k-mesh is taken from the &DOS section.", &
2262 n_keywords=2, repeats=.false.)
2263
2264 NULLIFY (keyword)
2265 CALL keyword_create(keyword, __location__, &
2266 name="_SECTION_PARAMETERS_", &
2267 description="Activates the local VBM CBM gap calculation.", &
2268 default_l_val=.false., &
2269 lone_keyword_l_val=.true.)
2270 CALL section_add_keyword(section, keyword)
2271 CALL keyword_release(keyword)
2272
2273 CALL keyword_create(keyword, __location__, name="INTEGRATION", &
2274 description="Defines whether the LDOS is integrated along a "// &
2275 "coordinate. As an example, for INTEGRATION Z, the LDOS "// &
2276 "$\rho(x,y,E) = \int dz\, \rho(x,y,z,E)$ is computed.", &
2277 usage="INTEGRATION Z", &
2278 enum_c_vals=s2a("X", "Y", "Z", "NONE"), &
2279 enum_i_vals=(/int_ldos_x, int_ldos_y, int_ldos_z, int_ldos_none/), &
2280 enum_desc=s2a("Integrate over x coordinate (not yet implemented).", &
2281 "Integrate over y coordinate (not yet implemented).", &
2282 "Integrate over z coordinate.", &
2283 "No integration, print cube file as function "// &
2284 "of x,y,z (not yet implemented)."), &
2285 default_i_val=int_ldos_z)
2286 CALL section_add_keyword(section, keyword)
2287 CALL keyword_release(keyword)
2288
2289 CALL keyword_create( &
2290 keyword, __location__, name="BIN_MESH", &
2291 description="Mesh of size n x m for binning the space coordinates x and y of "// &
2292 "the LDOS $\rho(x,y,E)$. If -1, no binning is performed and the "// &
2293 "fine x, y resolution of the electron density from SCF is used.", &
2294 usage="BIN_MESH n m", &
2295 n_var=2, type_of_var=integer_t, default_i_vals=(/10, 10/))
2296 CALL section_add_keyword(section, keyword)
2297 CALL keyword_release(keyword)
2298
2299 END SUBROUTINE create_ldos_section
2300
2301! **************************************************************************************************
2302!> \brief creates an input section for a tip scan calculation
2303!> \param section section to create
2304!> \par History
2305!> * 04.2021 created [JGH]
2306! **************************************************************************************************
2307 SUBROUTINE create_tipscan_section(section)
2308 TYPE(section_type), POINTER :: section
2309
2310 TYPE(keyword_type), POINTER :: keyword
2311
2312 cpassert(.NOT. ASSOCIATED(section))
2313 CALL section_create(section, __location__, name="TIP_SCAN", &
2314 description="Parameters needed to set up a Tip Scan. "// &
2315 "Needs external definition of tip induced field.", &
2316 n_keywords=1, n_subsections=1, repeats=.false.)
2317
2318 NULLIFY (keyword)
2319
2320 CALL keyword_create(keyword, __location__, &
2321 name="_SECTION_PARAMETERS_", &
2322 description="Controls the activation of the Tip Scan procedure", &
2323 default_l_val=.false., &
2324 lone_keyword_l_val=.true.)
2325 CALL section_add_keyword(section, keyword)
2326 CALL keyword_release(keyword)
2327
2328 CALL keyword_create(keyword, __location__, name="SCAN_DIRECTION", &
2329 description="Defines scan direction and scan type(line, plane).", &
2330 usage="SCAN_DIRECTION XY", &
2331 enum_c_vals=s2a("X", "Y", "Z", "XY", "XZ", "YZ", "XYZ"), &
2332 enum_i_vals=(/scan_x, scan_y, scan_z, scan_xy, scan_xz, scan_yz, scan_xyz/), &
2333 default_i_val=scan_xy)
2334 CALL section_add_keyword(section, keyword)
2335 CALL keyword_release(keyword)
2336
2337 CALL keyword_create(keyword, __location__, name="REFERENCE_POINT", &
2338 description="The reference point to define the absolute position of the scan. ", &
2339 usage="REFERENCE_POINT 0.0 0.0 1.0", &
2340 n_var=3, default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp/), type_of_var=real_t, &
2341 unit_str="angstrom")
2342 CALL section_add_keyword(section, keyword)
2343 CALL keyword_release(keyword)
2344
2345 CALL keyword_create(keyword, __location__, name="SCAN_POINTS", &
2346 description="Number of points calculated for each scan direction.", &
2347 usage="SCAN_POINTS 20 20", &
2348 n_var=-1, type_of_var=integer_t)
2349 CALL section_add_keyword(section, keyword)
2350 CALL keyword_release(keyword)
2351
2352 CALL keyword_create(keyword, __location__, name="SCAN_STEP", &
2353 description="Step size for each scan direction.", &
2354 usage="SCAN_STEP 0.01 0.01", &
2355 n_var=-1, type_of_var=real_t, unit_str="angstrom")
2356 CALL section_add_keyword(section, keyword)
2357 CALL keyword_release(keyword)
2358
2359 CALL keyword_create(keyword, __location__, name="TIP_FILENAME", &
2360 description="Filename of tip potential defined in cube file format.", &
2361 usage="TIP_FILENAME <filename>", &
2362 type_of_var=lchar_t)
2363 CALL section_add_keyword(section, keyword)
2364 CALL keyword_release(keyword)
2365
2366 END SUBROUTINE create_tipscan_section
2367
2368END MODULE input_cp2k_properties_dft
string_utilities::s2a
Definition string_utilities.F:48
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:28
bibliography::putrino2000
integer, save, public putrino2000
Definition bibliography.F:43
bibliography::weber2009
integer, save, public weber2009
Definition bibliography.F:43
bibliography::kondov2007
integer, save, public kondov2007
Definition bibliography.F:43
bibliography::luber2014
integer, save, public luber2014
Definition bibliography.F:43
bibliography::iannuzzi2005
integer, save, public iannuzzi2005
Definition bibliography.F:43
bibliography::sebastiani2001
integer, save, public sebastiani2001
Definition bibliography.F:43
bibliography::putrino2002
integer, save, public putrino2002
Definition bibliography.F:43
bibliography::futera2017
integer, save, public futera2017
Definition bibliography.F:43
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:1063
input_constants::use_mom_ref_coac
integer, parameter, public use_mom_ref_coac
Definition input_constants.F:496
input_constants::tddfpt_dipole_berry
integer, parameter, public tddfpt_dipole_berry
Definition input_constants.F:694
input_constants::oe_saop
integer, parameter, public oe_saop
Definition input_constants.F:584
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:501
input_constants::scan_x
integer, parameter, public scan_x
Definition input_constants.F:1265
input_constants::scan_xyz
integer, parameter, public scan_xyz
Definition input_constants.F:1265
input_constants::use_mom_ref_user
integer, parameter, public use_mom_ref_user
Definition input_constants.F:496
input_constants::tddfpt_kernel_none
integer, parameter, public tddfpt_kernel_none
Definition input_constants.F:581
input_constants::use_mom_ref_com
integer, parameter, public use_mom_ref_com
Definition input_constants.F:496
input_constants::gto_cartesian
integer, parameter, public gto_cartesian
Definition input_constants.F:1261
input_constants::gto_spherical
integer, parameter, public gto_spherical
Definition input_constants.F:1261
input_constants::current_gauge_atom
integer, parameter, public current_gauge_atom
Definition input_constants.F:501
input_constants::current_gauge_r
integer, parameter, public current_gauge_r
Definition input_constants.F:501
input_constants::oe_none
integer, parameter, public oe_none
Definition input_constants.F:584
input_constants::ot_precond_full_kinetic
integer, parameter, public ot_precond_full_kinetic
Definition input_constants.F:513
input_constants::current_gauge_r_and_step_func
integer, parameter, public current_gauge_r_and_step_func
Definition input_constants.F:501
input_constants::oe_shift
integer, parameter, public oe_shift
Definition input_constants.F:584
input_constants::int_ldos_x
integer, parameter, public int_ldos_x
Definition input_constants.F:1063
input_constants::current_orb_center_box
integer, parameter, public current_orb_center_box
Definition input_constants.F:501
input_constants::tddfpt_dipole_velocity
integer, parameter, public tddfpt_dipole_velocity
Definition input_constants.F:694
input_constants::current_orb_center_common
integer, parameter, public current_orb_center_common
Definition input_constants.F:501
input_constants::ot_precond_full_single
integer, parameter, public ot_precond_full_single
Definition input_constants.F:513
input_constants::scan_xy
integer, parameter, public scan_xy
Definition input_constants.F:1265
input_constants::scan_xz
integer, parameter, public scan_xz
Definition input_constants.F:1265
input_constants::tddfpt_kernel_full
integer, parameter, public tddfpt_kernel_full
Definition input_constants.F:581
input_constants::ot_precond_none
integer, parameter, public ot_precond_none
Definition input_constants.F:513
input_constants::scan_y
integer, parameter, public scan_y
Definition input_constants.F:1265
input_constants::int_ldos_z
integer, parameter, public int_ldos_z
Definition input_constants.F:1063
input_constants::ot_precond_full_single_inverse
integer, parameter, public ot_precond_full_single_inverse
Definition input_constants.F:513
input_constants::current_orb_center_atom
integer, parameter, public current_orb_center_atom
Definition input_constants.F:501
input_constants::scan_z
integer, parameter, public scan_z
Definition input_constants.F:1265
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:694
input_constants::use_mom_ref_zero
integer, parameter, public use_mom_ref_zero
Definition input_constants.F:496
input_constants::oe_lb
integer, parameter, public oe_lb
Definition input_constants.F:584
input_constants::tddfpt_kernel_stda
integer, parameter, public tddfpt_kernel_stda
Definition input_constants.F:581
input_constants::int_ldos_none
integer, parameter, public int_ldos_none
Definition input_constants.F:1063
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:513
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:1265
input_constants::oe_gllb
integer, parameter, public oe_gllb
Definition input_constants.F:584
input_constants::ot_precond_full_all
integer, parameter, public ot_precond_full_all
Definition input_constants.F:513
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:6460
input_cp2k_dft::create_interp_section
subroutine, public create_interp_section(section)
creates the interpolation section
Definition input_cp2k_dft.F:6570
input_cp2k_dft::create_lrigpw_section
subroutine, public create_lrigpw_section(section)
input section for optional parameters for LRIGPW LRI: local resolution of identity
Definition input_cp2k_dft.F:5790
input_cp2k_dft::create_ddapc_restraint_section
subroutine, public create_ddapc_restraint_section(section, section_name)
...
Definition input_cp2k_dft.F:4158
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_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:1226
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:426
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)
creates a list of keywords
Definition input_section_types.F:156
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:504
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:560
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:231
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