Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 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 : ! **************************************************************************************************
14 : MODULE input_cp2k_properties_dft
15 : USE bibliography, ONLY: Futera2017, &
16 : Hernandez2025, &
17 : Iannuzzi2005, &
18 : Kondov2007, &
19 : Luber2014, &
20 : Putrino2000, &
21 : Putrino2002, &
22 : Sebastiani2001, &
23 : Weber2009, &
24 : VazdaCruz2021
25 : USE cp_output_handling, ONLY: add_last_numeric, &
26 : cp_print_key_section_create, &
27 : debug_print_level, &
28 : high_print_level, &
29 : low_print_level, &
30 : medium_print_level, &
31 : silent_print_level
32 : USE cp_units, ONLY: cp_unit_to_cp2k
33 : USE input_constants, ONLY: &
34 : current_gauge_atom, current_gauge_r, current_gauge_r_and_step_func, &
35 : current_orb_center_atom, current_orb_center_box, current_orb_center_common, &
36 : current_orb_center_wannier, do_et_ddapc, do_full_density, do_no_et, do_spin_density, &
37 : gto_cartesian, gto_spherical, int_ldos_none, int_ldos_x, int_ldos_y, int_ldos_z, oe_gllb, &
38 : oe_lb, oe_none, oe_saop, oe_shift, ot_precond_full_all, ot_precond_full_kinetic, &
39 : ot_precond_full_single, ot_precond_full_single_inverse, ot_precond_none, &
40 : ot_precond_s_inverse, scan_x, scan_xy, scan_xyz, scan_xz, scan_y, scan_yz, scan_z, &
41 : tddfpt_dipole_berry, tddfpt_dipole_length, tddfpt_dipole_velocity, tddfpt_kernel_full, &
42 : tddfpt_kernel_none, tddfpt_kernel_stda, no_sf_tddfpt, tddfpt_sf_col, tddfpt_sf_noncol, &
43 : use_mom_ref_coac, use_mom_ref_com, use_mom_ref_user, use_mom_ref_zero
44 : USE input_cp2k_atprop, ONLY: create_atprop_section
45 : USE input_cp2k_dft, ONLY: create_interp_section, &
46 : create_mgrid_section
47 : USE input_cp2k_qs, ONLY: create_ddapc_restraint_section, &
48 : create_lrigpw_section
49 : USE input_cp2k_kpoints, ONLY: create_kpoint_set_section
50 : USE input_cp2k_loc, ONLY: create_localize_section
51 : USE input_cp2k_resp, ONLY: create_resp_section
52 : USE input_cp2k_xc, ONLY: create_xc_section
53 : USE input_keyword_types, ONLY: keyword_create, &
54 : keyword_release, &
55 : keyword_type
56 : USE input_section_types, ONLY: section_add_keyword, &
57 : section_add_subsection, &
58 : section_create, &
59 : section_release, &
60 : section_type
61 : USE input_val_types, ONLY: char_t, &
62 : integer_t, &
63 : lchar_t, &
64 : logical_t, &
65 : real_t
66 : USE input_cp2k_xas, ONLY: create_xas_tdp_section
67 : USE kinds, ONLY: dp
68 : USE string_utilities, ONLY: s2a
69 : #include "./base/base_uses.f90"
70 :
71 : IMPLICIT NONE
72 : PRIVATE
73 :
74 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
75 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_properties_dft'
76 :
77 : PUBLIC :: create_properties_section
78 :
79 : CONTAINS
80 :
81 : ! **************************************************************************************************
82 : !> \brief Create the PROPERTIES section
83 : !> \param section the section to create
84 : !> \author teo
85 : ! **************************************************************************************************
86 9296 : SUBROUTINE create_properties_section(section)
87 : TYPE(section_type), POINTER :: section
88 :
89 : TYPE(keyword_type), POINTER :: keyword
90 : TYPE(section_type), POINTER :: subsection
91 :
92 9296 : CPASSERT(.NOT. ASSOCIATED(section))
93 : CALL section_create(section, __LOCATION__, name="PROPERTIES", &
94 : description="This section is used to set up the PROPERTIES calculation.", &
95 9296 : n_keywords=0, n_subsections=6, repeats=.FALSE.)
96 :
97 9296 : NULLIFY (subsection, keyword)
98 :
99 9296 : CALL create_linres_section(subsection, create_subsections=.TRUE.)
100 9296 : CALL section_add_subsection(section, subsection)
101 9296 : CALL section_release(subsection)
102 :
103 9296 : CALL create_et_coupling_section(subsection)
104 9296 : CALL section_add_subsection(section, subsection)
105 9296 : CALL section_release(subsection)
106 :
107 9296 : CALL create_resp_section(subsection)
108 9296 : CALL section_add_subsection(section, subsection)
109 9296 : CALL section_release(subsection)
110 :
111 9296 : CALL create_atprop_section(subsection)
112 9296 : CALL section_add_subsection(section, subsection)
113 9296 : CALL section_release(subsection)
114 :
115 : CALL cp_print_key_section_create(subsection, __LOCATION__, name="FIT_CHARGE", &
116 : description="This section is used to print the density derived atomic point charges. "// &
117 : "The fit of the charges is controlled through the DENSITY_FITTING section", &
118 9296 : print_level=high_print_level, filename="__STD_OUT__")
119 : CALL keyword_create(keyword, __LOCATION__, name="TYPE_OF_DENSITY", &
120 : description="Specifies the type of density used for the fitting", &
121 : usage="TYPE_OF_DENSITY (FULL|SPIN)", &
122 : enum_c_vals=s2a("FULL", "SPIN"), &
123 : enum_i_vals=[do_full_density, do_spin_density], &
124 : enum_desc=s2a("Full density", "Spin density"), &
125 9296 : default_i_val=do_full_density)
126 9296 : CALL section_add_keyword(subsection, keyword)
127 9296 : CALL keyword_release(keyword)
128 9296 : CALL section_add_subsection(section, subsection)
129 9296 : CALL section_release(subsection)
130 :
131 9296 : CALL create_tddfpt2_section(subsection)
132 9296 : CALL section_add_subsection(section, subsection)
133 9296 : CALL section_release(subsection)
134 :
135 9296 : CALL create_rixs_section(subsection)
136 9296 : CALL section_add_subsection(section, subsection)
137 9296 : CALL section_release(subsection)
138 :
139 9296 : CALL create_bandstructure_section(subsection)
140 9296 : CALL section_add_subsection(section, subsection)
141 9296 : CALL section_release(subsection)
142 :
143 9296 : CALL create_tipscan_section(subsection)
144 9296 : CALL section_add_subsection(section, subsection)
145 9296 : CALL section_release(subsection)
146 :
147 9296 : END SUBROUTINE create_properties_section
148 :
149 : ! **************************************************************************************************
150 : !> \brief creates the input structure used to activate
151 : !> a resonant inelastic xray scattering (RIXS) calculation
152 : ! **************************************************************************************************
153 :
154 9296 : SUBROUTINE create_rixs_section(section)
155 : TYPE(section_type), POINTER :: section
156 : TYPE(section_type), POINTER :: subsection, print_key
157 : TYPE(keyword_type), POINTER :: keyword
158 :
159 9296 : CPASSERT(.NOT. ASSOCIATED(section))
160 :
161 9296 : NULLIFY (keyword, subsection, print_key)
162 :
163 : CALL section_create(section, __LOCATION__, name="RIXS", &
164 : description="Resonant Inelastic Xray Scattering using XAS_TDP and TDDFPT.", &
165 : n_keywords=1, n_subsections=3, repeats=.FALSE., &
166 18592 : citations=[VazdaCruz2021])
167 :
168 : CALL keyword_create(keyword, __LOCATION__, &
169 : name="_SECTION_PARAMETERS_", &
170 : description="Controls the activation of the RIXS procedure", &
171 : default_l_val=.FALSE., &
172 9296 : lone_keyword_l_val=.TRUE.)
173 9296 : CALL section_add_keyword(section, keyword)
174 9296 : CALL keyword_release(keyword)
175 :
176 : CALL keyword_create(keyword, __LOCATION__, name="CORE_STATES", &
177 : description="Number of core excited states to be used in the RIXS "// &
178 : "calculation. Restricting this number reduces computational cost. "// &
179 : "-1 means all available core states will be used.", &
180 9296 : n_var=1, type_of_var=integer_t, default_i_val=-1)
181 9296 : CALL section_add_keyword(section, keyword)
182 9296 : CALL keyword_release(keyword)
183 :
184 : CALL keyword_create(keyword, __LOCATION__, name="VALENCE_STATES", &
185 : description="Number of valence excited states to be used in the RIXS "// &
186 : "calculation. Restricting this number reduces computational cost, but "// &
187 : "removes spectral features corresponding to higher excitations. Should be "// &
188 : "used with care. -1 means all available valence states will be used.", &
189 9296 : n_var=1, type_of_var=integer_t, default_i_val=-1)
190 9296 : CALL section_add_keyword(section, keyword)
191 9296 : CALL keyword_release(keyword)
192 :
193 9296 : CALL create_tddfpt2_section(subsection)
194 9296 : CALL section_add_subsection(section, subsection)
195 9296 : CALL section_release(subsection)
196 :
197 9296 : CALL create_xas_tdp_section(subsection)
198 9296 : CALL section_add_subsection(section, subsection)
199 9296 : CALL section_release(subsection)
200 :
201 : CALL section_create(subsection, __LOCATION__, "PRINT", "Controls the printing of information "// &
202 9296 : "during RIXS calculations", repeats=.FALSE.)
203 :
204 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="SPECTRUM", &
205 : description="Controles the printing of the RIXS spectrum "// &
206 : "in output files", &
207 : print_level=low_print_level, filename="", &
208 9296 : common_iter_levels=3)
209 9296 : CALL section_add_subsection(subsection, print_key)
210 9296 : CALL section_release(print_key)
211 :
212 9296 : CALL section_add_subsection(section, subsection)
213 9296 : CALL section_release(subsection)
214 :
215 9296 : END SUBROUTINE create_rixs_section
216 :
217 : ! **************************************************************************************************
218 : !> \brief creates the input structure used to activate
219 : !> a linear response calculation
220 : !> Available properties : none
221 : !> \param section the section to create
222 : !> \param create_subsections indicates whether or not subsections should be created
223 : !> \param default_set_tdlr default parameters to be used if called from TDDFPT
224 : !> \author MI
225 : ! **************************************************************************************************
226 27888 : SUBROUTINE create_linres_section(section, create_subsections, default_set_tdlr)
227 : TYPE(section_type), POINTER :: section
228 : LOGICAL, INTENT(in) :: create_subsections
229 : LOGICAL, INTENT(IN), OPTIONAL :: default_set_tdlr
230 :
231 : INTEGER :: def_max_iter, def_precond
232 : REAL(KIND=DP) :: def_egap, def_eps, def_eps_filter
233 : TYPE(keyword_type), POINTER :: keyword
234 : TYPE(section_type), POINTER :: print_key, subsection
235 :
236 : CHARACTER(len=256) :: desc
237 :
238 27888 : NULLIFY (keyword, print_key)
239 :
240 27888 : IF (PRESENT(default_set_tdlr)) THEN
241 18592 : def_egap = 0.02_dp
242 18592 : def_eps = 1.0e-10_dp
243 18592 : def_eps_filter = 1.0e-15_dp
244 18592 : def_max_iter = 100
245 18592 : def_precond = ot_precond_full_single_inverse
246 18592 : desc = "Controls the parameters of the LINRES force calculations for excited states."
247 : ELSE
248 9296 : def_egap = 0.2_dp
249 9296 : def_eps = 1.e-6_dp
250 9296 : def_eps_filter = 0.0_dp
251 9296 : def_max_iter = 50
252 9296 : def_precond = ot_precond_none
253 9296 : desc = "The linear response is used to calculate one of the following properties: nmr, epr, raman, ..."
254 : END IF
255 :
256 27888 : CPASSERT(.NOT. ASSOCIATED(section))
257 : CALL section_create(section, __LOCATION__, name="linres", &
258 : description=desc, n_keywords=5, n_subsections=2, repeats=.FALSE., &
259 55776 : citations=[Putrino2000])
260 :
261 : CALL keyword_create(keyword, __LOCATION__, name="EPS", &
262 : description="target accuracy for the convergence of the conjugate gradient.", &
263 27888 : usage="EPS 1.e-6", default_r_val=def_eps)
264 27888 : CALL section_add_keyword(section, keyword)
265 27888 : CALL keyword_release(keyword)
266 :
267 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
268 : description="Filter threshold for response density matrix.", &
269 27888 : usage="EPS_FILTER 1.e-8", default_r_val=def_eps_filter)
270 27888 : CALL section_add_keyword(section, keyword)
271 27888 : CALL keyword_release(keyword)
272 :
273 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
274 : description="Maximum number of conjugate gradient iteration to be performed for one optimization.", &
275 27888 : usage="MAX_ITER 200", default_i_val=def_max_iter)
276 27888 : CALL section_add_keyword(section, keyword)
277 27888 : CALL keyword_release(keyword)
278 :
279 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_EVERY", &
280 : description="Restart the conjugate gradient after the specified number of iterations.", &
281 27888 : usage="RESTART_EVERY 200", default_i_val=50)
282 27888 : CALL section_add_keyword(section, keyword)
283 27888 : CALL keyword_release(keyword)
284 :
285 : CALL keyword_create( &
286 : keyword, __LOCATION__, name="PRECONDITIONER", &
287 : description="Type of preconditioner to be used with all minimization schemes. "// &
288 : "They differ in effectiveness, cost of construction, cost of application. "// &
289 : "Properly preconditioned minimization can be orders of magnitude faster than doing nothing.", &
290 : usage="PRECONDITIONER FULL_ALL", &
291 : default_i_val=def_precond, &
292 : enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "FULL_SINGLE", "FULL_KINETIC", "FULL_S_INVERSE", &
293 : "NONE"), &
294 : enum_desc=s2a("Most effective state selective preconditioner based on diagonalization, "// &
295 : "requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. "// &
296 : "This preconditioner is recommended for almost all systems, except very large systems where "// &
297 : "make_preconditioner would dominate the total computational cost.", &
298 : "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
299 : "but cheaper to construct, "// &
300 : "might be somewhat less robust. Recommended for large systems.", &
301 : "Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply. ", &
302 : "Cholesky inversion of S and T, fast construction, robust, and relatively good, "// &
303 : "use for very large systems.", &
304 : "Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.", &
305 : "skip preconditioning"), &
306 : enum_i_vals=[ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, &
307 27888 : ot_precond_full_kinetic, ot_precond_s_inverse, ot_precond_none])
308 27888 : CALL section_add_keyword(section, keyword)
309 27888 : CALL keyword_release(keyword)
310 :
311 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_GAP", &
312 : description="Energy gap estimate [a.u.] for preconditioning", &
313 : usage="ENERGY_GAP 0.1", &
314 27888 : default_r_val=def_egap)
315 27888 : CALL section_add_keyword(section, keyword)
316 27888 : CALL keyword_release(keyword)
317 :
318 : CALL keyword_create(keyword, __LOCATION__, name="EVERY_N_STEP", &
319 : description="Perform a linear response calculation every N-th step for MD run", &
320 27888 : usage="EVERY_N_STEP 50", default_i_val=1)
321 27888 : CALL section_add_keyword(section, keyword)
322 27888 : CALL keyword_release(keyword)
323 :
324 : CALL keyword_create(keyword, __LOCATION__, name="RESTART", &
325 : description="Restart the response calculation if the restart file exists", &
326 : usage="RESTART", &
327 27888 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
328 27888 : CALL section_add_keyword(section, keyword)
329 27888 : CALL keyword_release(keyword)
330 :
331 : CALL keyword_create(keyword, __LOCATION__, name="WFN_RESTART_FILE_NAME", &
332 : variants=["RESTART_FILE_NAME"], &
333 : description="Root of the file names where to read the response functions from "// &
334 : "which to restart the calculation of the linear response", &
335 : usage="WFN_RESTART_FILE_NAME <FILENAME>", &
336 55776 : type_of_var=lchar_t)
337 27888 : CALL section_add_keyword(section, keyword)
338 27888 : CALL keyword_release(keyword)
339 :
340 27888 : IF (create_subsections) THEN
341 9296 : NULLIFY (subsection)
342 :
343 9296 : CALL create_localize_section(subsection)
344 9296 : CALL section_add_subsection(section, subsection)
345 9296 : CALL section_release(subsection)
346 :
347 9296 : CALL create_current_section(subsection)
348 9296 : CALL section_add_subsection(section, subsection)
349 9296 : CALL section_release(subsection)
350 :
351 9296 : CALL create_nmr_section(subsection)
352 9296 : CALL section_add_subsection(section, subsection)
353 9296 : CALL section_release(subsection)
354 :
355 9296 : CALL create_spin_spin_section(subsection)
356 9296 : CALL section_add_subsection(section, subsection)
357 9296 : CALL section_release(subsection)
358 :
359 9296 : CALL create_epr_section(subsection)
360 9296 : CALL section_add_subsection(section, subsection)
361 9296 : CALL section_release(subsection)
362 :
363 9296 : CALL create_polarizability_section(subsection)
364 9296 : CALL section_add_subsection(section, subsection)
365 9296 : CALL section_release(subsection)
366 :
367 9296 : CALL create_dcdr_section(subsection)
368 9296 : CALL section_add_subsection(section, subsection)
369 9296 : CALL section_release(subsection)
370 :
371 9296 : CALL create_vcd_section(subsection)
372 9296 : CALL section_add_subsection(section, subsection)
373 9296 : CALL section_release(subsection)
374 :
375 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
376 : description="printing of information during the linear response calculation", &
377 9296 : repeats=.FALSE.)
378 :
379 : CALL cp_print_key_section_create( &
380 : print_key, __LOCATION__, "program_run_info", &
381 : description="Controls the printing of basic iteration information during the LINRES calculation", &
382 9296 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
383 9296 : CALL section_add_subsection(subsection, print_key)
384 9296 : CALL section_release(print_key)
385 :
386 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
387 : description="Controls the dumping of restart file of the response wavefunction. "// &
388 : "For each set of response functions, i.e. for each perturbation, "// &
389 : "one different restart file is dumped. These restart files should be "// &
390 : "employed only to restart the same type of LINRES calculation, "// &
391 : "i.e. with the same perturbation.", &
392 : print_level=low_print_level, common_iter_levels=3, each_iter_names=s2a("ITER"), &
393 9296 : add_last=add_last_numeric, each_iter_values=[3], filename="")
394 9296 : CALL section_add_subsection(subsection, print_key)
395 9296 : CALL section_release(print_key)
396 :
397 9296 : CALL section_add_subsection(section, subsection)
398 9296 : CALL section_release(subsection)
399 :
400 : END IF
401 :
402 27888 : END SUBROUTINE create_linres_section
403 :
404 : ! **************************************************************************************************
405 : !> \brief creates the input structure used to activate
406 : !> calculation of position perturbation DFPT
407 : !> \param section ...
408 : !> \author Sandra Luber, Edward Ditler
409 : ! **************************************************************************************************
410 9296 : SUBROUTINE create_dcdr_section(section)
411 :
412 : TYPE(section_type), POINTER :: section
413 :
414 : LOGICAL :: failure
415 : TYPE(keyword_type), POINTER :: keyword
416 : TYPE(section_type), POINTER :: print_key, subsection
417 :
418 9296 : failure = .FALSE.
419 9296 : NULLIFY (keyword, print_key, subsection)
420 :
421 9296 : CPASSERT(.NOT. ASSOCIATED(section))
422 :
423 : IF (.NOT. failure) THEN
424 : CALL section_create(section, __LOCATION__, name="DCDR", &
425 : description="Compute analytical gradients the dipole moments.", &
426 9296 : n_keywords=50, n_subsections=1, repeats=.FALSE.)
427 :
428 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
429 : description="controls the activation of the APT calculation", &
430 : usage="&DCDR T", &
431 : default_l_val=.FALSE., &
432 9296 : lone_keyword_l_val=.TRUE.)
433 9296 : CALL section_add_keyword(section, keyword)
434 9296 : CALL keyword_release(keyword)
435 :
436 : CALL keyword_create(keyword, __LOCATION__, name="LIST_OF_ATOMS", &
437 : description="Specifies a list of atoms.", &
438 : usage="LIST_OF_ATOMS {integer} {integer} .. {integer}", repeats=.TRUE., &
439 9296 : n_var=-1, type_of_var=integer_t)
440 9296 : CALL section_add_keyword(section, keyword)
441 9296 : CALL keyword_release(keyword)
442 :
443 : CALL keyword_create(keyword, __LOCATION__, name="DISTRIBUTED_ORIGIN", &
444 : variants=["DO_GAUGE"], &
445 : description="Use the distributed origin (DO) gauge?", &
446 : usage="DISTRIBUTED_ORIGIN T", &
447 18592 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
448 9296 : CALL section_add_keyword(section, keyword)
449 9296 : CALL keyword_release(keyword)
450 :
451 : CALL keyword_create(keyword, __LOCATION__, name="ORBITAL_CENTER", &
452 : description="The orbital center.", &
453 : usage="ORBITAL_CENTER WANNIER", &
454 : default_i_val=current_orb_center_wannier, &
455 : enum_c_vals=s2a("WANNIER", "COMMON", "ATOM", "BOX"), &
456 : enum_desc=s2a("Use the Wannier centers.", &
457 : "Use a common center (works only for an isolate molecule).", &
458 : "Use the atoms as center.", &
459 : "Boxing."), &
460 : enum_i_vals=[current_orb_center_wannier, current_orb_center_common, &
461 9296 : current_orb_center_atom, current_orb_center_box])
462 9296 : CALL section_add_keyword(section, keyword)
463 9296 : CALL keyword_release(keyword)
464 :
465 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE", &
466 : description="Gauge origin of the velocity gauge factor.", &
467 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
468 : enum_desc=s2a("Use Center of Mass", &
469 : "Use Center of Atomic Charges", &
470 : "Use User-defined Point", &
471 : "Use Origin of Coordinate System"), &
472 : enum_i_vals=[use_mom_ref_com, &
473 : use_mom_ref_coac, &
474 : use_mom_ref_user, &
475 : use_mom_ref_zero], &
476 9296 : default_i_val=use_mom_ref_zero)
477 9296 : CALL section_add_keyword(section, keyword)
478 9296 : CALL keyword_release(keyword)
479 :
480 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT", &
481 : description="User-defined reference point of the velocity gauge factor.", &
482 : usage="REFERENCE_POINT x y z", &
483 9296 : repeats=.FALSE., n_var=3, type_of_var=real_t, unit_str='bohr')
484 9296 : CALL section_add_keyword(section, keyword)
485 9296 : CALL keyword_release(keyword)
486 :
487 : CALL keyword_create(keyword, __LOCATION__, name="Z_MATRIX_METHOD", &
488 : description="Use Z_matrix method to solve the response equation", &
489 : usage="Z_MATRIX_METHOD T", &
490 9296 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
491 9296 : CALL section_add_keyword(section, keyword)
492 9296 : CALL keyword_release(keyword)
493 :
494 : CALL keyword_create(keyword, __LOCATION__, name="APT_FD", &
495 : description="Use numerical differentiation to compute the APT, "// &
496 : "switches off the calculation of dcdr analytical derivatives. "// &
497 : "Requires RUN_TYPE = ENERGY_FORCE or MD.", &
498 : usage="APT_FD T", &
499 9296 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
500 9296 : CALL section_add_keyword(section, keyword)
501 9296 : CALL keyword_release(keyword)
502 :
503 : CALL keyword_create(keyword, __LOCATION__, name="APT_FD_DE", &
504 : description="Electric field strength (atomic units) to use for finite differences", &
505 : repeats=.FALSE., &
506 : n_var=1, &
507 : type_of_var=real_t, &
508 : default_r_val=0.0003_dp, &
509 9296 : usage="APT_FD_DE 1.0E-4")
510 9296 : CALL section_add_keyword(section, keyword)
511 9296 : CALL keyword_release(keyword)
512 :
513 : CALL keyword_create(keyword, __LOCATION__, name="APT_FD_METHOD", &
514 : description="Numerical differentiation method", &
515 : usage="APT_FD_METHOD FD", &
516 : default_i_val=1, &
517 : !enum_c_vals=s2a("FD", "2PNT"), &
518 : enum_c_vals=s2a("2PNT"), &
519 : !enum_desc=s2a("Forward differences.", &
520 : ! "Symmetric two-point differences."), &
521 : enum_desc=s2a("Symmetric two-point differences."), &
522 : !enum_i_vals=(/0, 1/))
523 9296 : enum_i_vals=[1])
524 9296 : CALL section_add_keyword(section, keyword)
525 9296 : CALL keyword_release(keyword)
526 :
527 9296 : NULLIFY (subsection)
528 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
529 : description="print results of the magnetic dipole moment calculation", &
530 9296 : repeats=.FALSE.)
531 :
532 : CALL cp_print_key_section_create(print_key, __LOCATION__, "APT", &
533 : description="Controls the printing of the electric dipole gradient", &
534 9296 : print_level=low_print_level, add_last=add_last_numeric, filename="")
535 9296 : CALL section_add_subsection(subsection, print_key)
536 9296 : CALL section_release(print_key)
537 :
538 9296 : CALL section_add_subsection(section, subsection)
539 9296 : CALL section_release(subsection)
540 :
541 9296 : NULLIFY (subsection)
542 9296 : CALL create_interp_section(subsection)
543 9296 : CALL section_add_subsection(section, subsection)
544 9296 : CALL section_release(subsection)
545 :
546 : END IF
547 :
548 9296 : END SUBROUTINE create_dcdr_section
549 :
550 : ! **************************************************************************************************
551 : !> \brief creates the input structure used to activate
552 : !> calculation of VCD spectra using DFPT
553 : !> \param section ...
554 : !> \author Sandra Luber, Tomas Zimmermann, Edward Ditler
555 : ! **************************************************************************************************
556 9296 : SUBROUTINE create_vcd_section(section)
557 :
558 : TYPE(section_type), POINTER :: section
559 :
560 : TYPE(keyword_type), POINTER :: keyword
561 : TYPE(section_type), POINTER :: print_key, subsection
562 :
563 9296 : NULLIFY (keyword, print_key, subsection)
564 :
565 9296 : CPASSERT(.NOT. ASSOCIATED(section))
566 :
567 : CALL section_create(section, __LOCATION__, name="VCD", &
568 : description="Carry out a VCD calculation.", &
569 9296 : n_keywords=50, n_subsections=1, repeats=.FALSE.)
570 :
571 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
572 : description="controls the activation of the APT/AAT calculation", &
573 : usage="&VCD T", &
574 : default_l_val=.FALSE., &
575 9296 : lone_keyword_l_val=.TRUE.)
576 9296 : CALL section_add_keyword(section, keyword)
577 9296 : CALL keyword_release(keyword)
578 :
579 : CALL keyword_create(keyword, __LOCATION__, name="LIST_OF_ATOMS", &
580 : description="Specifies a list of atoms.", &
581 : usage="LIST_OF_ATOMS {integer} {integer} .. {integer}", repeats=.TRUE., &
582 9296 : n_var=-1, type_of_var=integer_t)
583 9296 : CALL section_add_keyword(section, keyword)
584 9296 : CALL keyword_release(keyword)
585 :
586 : CALL keyword_create(keyword, __LOCATION__, name="DISTRIBUTED_ORIGIN", &
587 : variants=["DO_GAUGE"], &
588 : description="Use the distributed origin (DO) gauge?", &
589 : usage="DISTRIBUTED_ORIGIN T", &
590 18592 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
591 9296 : CALL section_add_keyword(section, keyword)
592 9296 : CALL keyword_release(keyword)
593 :
594 : CALL keyword_create(keyword, __LOCATION__, name="ORIGIN_DEPENDENT_MFP", &
595 : description="Use the origin dependent MFP operator.", &
596 : usage="ORIGIN_DEPENDENT_MFP T", &
597 9296 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
598 9296 : CALL section_add_keyword(section, keyword)
599 9296 : CALL keyword_release(keyword)
600 :
601 : CALL keyword_create(keyword, __LOCATION__, name="ORBITAL_CENTER", &
602 : description="The orbital center.", &
603 : usage="ORBITAL_CENTER WANNIER", &
604 : default_i_val=current_orb_center_wannier, &
605 : enum_c_vals=s2a("WANNIER", "COMMON", "ATOM", "BOX"), &
606 : enum_desc=s2a("Use the Wannier centers.", &
607 : "Use a common center (works only for an isolate molecule).", &
608 : "Use the atoms as center.", &
609 : "Boxing."), &
610 : enum_i_vals=[current_orb_center_wannier, current_orb_center_common, &
611 9296 : current_orb_center_atom, current_orb_center_box])
612 9296 : CALL section_add_keyword(section, keyword)
613 9296 : CALL keyword_release(keyword)
614 :
615 : ! The origin of the magnetic dipole operator (r - MAGNETIC_ORIGIN) x momentum
616 : CALL keyword_create(keyword, __LOCATION__, name="MAGNETIC_ORIGIN", &
617 : description="Gauge origin of the magnetic dipole operator.", &
618 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
619 : enum_desc=s2a("Use Center of Mass", &
620 : "Use Center of Atomic Charges", &
621 : "Use User-defined Point", &
622 : "Use Origin of Coordinate System"), &
623 : enum_i_vals=[use_mom_ref_com, &
624 : use_mom_ref_coac, &
625 : use_mom_ref_user, &
626 : use_mom_ref_zero], &
627 9296 : default_i_val=use_mom_ref_zero)
628 9296 : CALL section_add_keyword(section, keyword)
629 9296 : CALL keyword_release(keyword)
630 :
631 : CALL keyword_create(keyword, __LOCATION__, name="MAGNETIC_ORIGIN_REFERENCE", &
632 : description="User-defined reference point of the magnetic dipole operator.", &
633 : usage="MAGNETIC_ORIGIN_REFERENCE x y z", &
634 9296 : repeats=.FALSE., n_var=3, type_of_var=real_t, unit_str='bohr')
635 9296 : CALL section_add_keyword(section, keyword)
636 9296 : CALL keyword_release(keyword)
637 :
638 : ! The origin of the coordinate system
639 : CALL keyword_create(keyword, __LOCATION__, name="SPATIAL_ORIGIN", &
640 : description="Gauge origin of the velocity gauge factor/spatial origin.", &
641 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
642 : enum_desc=s2a("Use Center of Mass", &
643 : "Use Center of Atomic Charges", &
644 : "Use User-defined Point", &
645 : "Use Origin of Coordinate System"), &
646 : enum_i_vals=[use_mom_ref_com, &
647 : use_mom_ref_coac, &
648 : use_mom_ref_user, &
649 : use_mom_ref_zero], &
650 9296 : default_i_val=use_mom_ref_zero)
651 9296 : CALL section_add_keyword(section, keyword)
652 9296 : CALL keyword_release(keyword)
653 :
654 : CALL keyword_create(keyword, __LOCATION__, name="SPATIAL_ORIGIN_REFERENCE", &
655 : description="User-defined reference point of the velocity gauge factor/spatial origin.", &
656 : usage="SPATIAL_ORIGIN_REFERENCE x y z", &
657 9296 : repeats=.FALSE., n_var=3, type_of_var=real_t, unit_str='bohr')
658 9296 : CALL section_add_keyword(section, keyword)
659 9296 : CALL keyword_release(keyword)
660 :
661 9296 : NULLIFY (subsection)
662 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
663 : description="print results of the magnetic dipole moment calculation", &
664 9296 : repeats=.FALSE.)
665 :
666 : CALL cp_print_key_section_create(print_key, __LOCATION__, "VCD", &
667 : description="Controls the printing of the APTs and AATs", &
668 9296 : print_level=low_print_level, add_last=add_last_numeric, filename="")
669 9296 : CALL section_add_subsection(subsection, print_key)
670 9296 : CALL section_release(print_key)
671 :
672 9296 : CALL section_add_subsection(section, subsection)
673 9296 : CALL section_release(subsection)
674 :
675 9296 : NULLIFY (subsection)
676 9296 : CALL create_interp_section(subsection)
677 9296 : CALL section_add_subsection(section, subsection)
678 9296 : CALL section_release(subsection)
679 :
680 9296 : END SUBROUTINE create_vcd_section
681 :
682 : ! **************************************************************************************************
683 : !> \brief creates the input structure used to activate
684 : !> calculation of induced current DFPT
685 : !> Available properties : none
686 : !> \param section the section to create
687 : !> \author MI/VW
688 : ! **************************************************************************************************
689 9296 : SUBROUTINE create_current_section(section)
690 : TYPE(section_type), POINTER :: section
691 :
692 : TYPE(keyword_type), POINTER :: keyword
693 : TYPE(section_type), POINTER :: print_key, subsection
694 :
695 9296 : NULLIFY (keyword, print_key, subsection)
696 :
697 9296 : CPASSERT(.NOT. ASSOCIATED(section))
698 : CALL section_create(section, __LOCATION__, name="current", &
699 : description="The induced current density is calculated by DFPT.", &
700 : n_keywords=4, n_subsections=1, repeats=.FALSE., &
701 27888 : citations=[Sebastiani2001, Weber2009])
702 :
703 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
704 : description="controls the activation of the induced current calculation", &
705 : usage="&CURRENT T", &
706 : default_l_val=.FALSE., &
707 9296 : lone_keyword_l_val=.TRUE.)
708 9296 : CALL section_add_keyword(section, keyword)
709 9296 : CALL keyword_release(keyword)
710 :
711 : CALL keyword_create(keyword, __LOCATION__, name="GAUGE", &
712 : description="The gauge used to compute the induced current within GAPW.", &
713 : usage="GAUGE R", &
714 : default_i_val=current_gauge_r_and_step_func, &
715 : enum_c_vals=s2a("R", "R_AND_STEP_FUNCTION", "ATOM"), &
716 : enum_desc=s2a("Position gauge (doesnt work well).", &
717 : "Position and step function for the soft and the local parts, respectively.", &
718 : "Atoms."), &
719 9296 : enum_i_vals=[current_gauge_r, current_gauge_r_and_step_func, current_gauge_atom])
720 9296 : CALL section_add_keyword(section, keyword)
721 9296 : CALL keyword_release(keyword)
722 :
723 : CALL keyword_create(keyword, __LOCATION__, name="GAUGE_ATOM_RADIUS", &
724 : description="Build the gauge=atom using only the atoms within this radius.", &
725 : usage="GAUGE_ATOM_RADIUS 10.0", &
726 : type_of_var=real_t, &
727 : default_r_val=cp_unit_to_cp2k(value=4.0_dp, unit_str="angstrom"), &
728 9296 : unit_str="angstrom")
729 9296 : CALL section_add_keyword(section, keyword)
730 9296 : CALL keyword_release(keyword)
731 :
732 : CALL keyword_create(keyword, __LOCATION__, name="USE_OLD_GAUGE_ATOM", &
733 : description="Use the old way to compute the gauge.", &
734 : usage="USE_OLD_GAUGE_ATOM T", &
735 9296 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
736 9296 : CALL section_add_keyword(section, keyword)
737 9296 : CALL keyword_release(keyword)
738 :
739 : CALL keyword_create(keyword, __LOCATION__, name="ORBITAL_CENTER", &
740 : description="The orbital center.", &
741 : usage="ORBITAL_CENTER WANNIER", &
742 : default_i_val=current_orb_center_wannier, &
743 : enum_c_vals=s2a("WANNIER", "COMMON", "ATOM", "BOX"), &
744 : enum_desc=s2a("Use the Wannier centers.", &
745 : "Use a common center (works only for an isolate molecule).", &
746 : "Use the atoms as center.", &
747 : "Boxing."), &
748 : enum_i_vals=[current_orb_center_wannier, current_orb_center_common, &
749 9296 : current_orb_center_atom, current_orb_center_box])
750 9296 : CALL section_add_keyword(section, keyword)
751 9296 : CALL keyword_release(keyword)
752 :
753 : CALL keyword_create(keyword, __LOCATION__, name="COMMON_CENTER", &
754 : description="The common center ", usage="COMMON_CENTER 0.0 1.0 0.0", &
755 : n_var=3, default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp], type_of_var=real_t, &
756 9296 : unit_str="angstrom")
757 9296 : CALL section_add_keyword(section, keyword)
758 9296 : CALL keyword_release(keyword)
759 :
760 : CALL keyword_create(keyword, __LOCATION__, name="NBOX", &
761 : description="How many boxes along each directions ", usage="NBOX 6 6 5", &
762 9296 : n_var=3, default_i_vals=[4, 4, 4], type_of_var=integer_t)
763 9296 : CALL section_add_keyword(section, keyword)
764 9296 : CALL keyword_release(keyword)
765 :
766 : CALL keyword_create(keyword, __LOCATION__, name="CHI_PBC", &
767 : description="Calculate the succeptibility correction to the shift with PBC", &
768 : usage="CHI_PBC T", &
769 9296 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
770 9296 : CALL section_add_keyword(section, keyword)
771 9296 : CALL keyword_release(keyword)
772 :
773 : CALL keyword_create(keyword, __LOCATION__, name="FORCE_NO_FULL", &
774 : description="Avoid the calculation of the state dependent perturbation term, "// &
775 : "even if the orbital centers are set at Wannier centers or at Atom centers", &
776 : usage="FORCE_NO_FULL T", &
777 9296 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
778 9296 : CALL section_add_keyword(section, keyword)
779 9296 : CALL keyword_release(keyword)
780 :
781 : CALL keyword_create(keyword, __LOCATION__, name="SELECTED_STATES_ON_ATOM_LIST", &
782 : description="Indexes of the atoms for selecting"// &
783 : " the states to be used for the response calculations.", &
784 : usage="SELECTED_STATES_ON_ATOM_LIST 1 2 10", &
785 9296 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
786 9296 : CALL section_add_keyword(section, keyword)
787 9296 : CALL keyword_release(keyword)
788 :
789 : CALL keyword_create(keyword, __LOCATION__, name="SELECTED_STATES_ATOM_RADIUS", &
790 : description="Select all the states included in the given radius around each atoms "// &
791 : "in SELECTED_STATES_ON_ATOM_LIST.", &
792 : usage="SELECTED_STATES_ATOM_RADIUS 2.0", &
793 : type_of_var=real_t, &
794 : default_r_val=cp_unit_to_cp2k(value=4.0_dp, unit_str="angstrom"), &
795 9296 : unit_str="angstrom")
796 9296 : CALL section_add_keyword(section, keyword)
797 9296 : CALL keyword_release(keyword)
798 :
799 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_CURRENT", &
800 : description="Restart the induced current density calculation"// &
801 : " from a previous run (not working yet).", &
802 : usage="RESTART_CURRENT", default_l_val=.FALSE., &
803 9296 : lone_keyword_l_val=.TRUE.)
804 9296 : CALL section_add_keyword(section, keyword)
805 9296 : CALL keyword_release(keyword)
806 :
807 9296 : NULLIFY (subsection)
808 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
809 : description="print results of induced current density calculation", &
810 9296 : repeats=.FALSE.)
811 :
812 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CURRENT_CUBES", &
813 : description="Controls the printing of the induced current density (not working yet).", &
814 9296 : print_level=high_print_level, add_last=add_last_numeric, filename="")
815 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
816 : description="The stride (X,Y,Z) used to write the cube file "// &
817 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
818 : " 1 number valid for all components (not working yet).", &
819 9296 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
820 9296 : CALL section_add_keyword(print_key, keyword)
821 9296 : CALL keyword_release(keyword)
822 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
823 : description="append the cube files when they already exist", &
824 9296 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
825 9296 : CALL section_add_keyword(print_key, keyword)
826 9296 : CALL keyword_release(keyword)
827 :
828 9296 : CALL section_add_subsection(subsection, print_key)
829 9296 : CALL section_release(print_key)
830 :
831 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESPONSE_FUNCTION_CUBES", &
832 : description="Controls the printing of the response functions (not working yet).", &
833 9296 : print_level=high_print_level, add_last=add_last_numeric, filename="")
834 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
835 : description="The stride (X,Y,Z) used to write the cube file "// &
836 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
837 : " 1 number valid for all components (not working yet).", &
838 9296 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
839 9296 : CALL section_add_keyword(print_key, keyword)
840 9296 : CALL keyword_release(keyword)
841 :
842 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LU_BOUNDS", &
843 : variants=["CUBES_LU"], &
844 : description="The lower and upper index of the states to be printed as cube (not working yet).", &
845 : usage="CUBES_LU_BOUNDS integer integer", &
846 18592 : n_var=2, default_i_vals=[0, -2], type_of_var=integer_t)
847 9296 : CALL section_add_keyword(print_key, keyword)
848 9296 : CALL keyword_release(keyword)
849 :
850 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LIST", &
851 : description="Indexes of the states to be printed as cube files "// &
852 : "This keyword can be repeated several times "// &
853 : "(useful if you have to specify many indexes) (not working yet).", &
854 : usage="CUBES_LIST 1 2", &
855 9296 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
856 9296 : CALL section_add_keyword(print_key, keyword)
857 9296 : CALL keyword_release(keyword)
858 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
859 : description="append the cube files when they already exist", &
860 9296 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
861 9296 : CALL section_add_keyword(print_key, keyword)
862 9296 : CALL keyword_release(keyword)
863 :
864 9296 : CALL section_add_subsection(subsection, print_key)
865 9296 : CALL section_release(print_key)
866 :
867 9296 : CALL section_add_subsection(section, subsection)
868 9296 : CALL section_release(subsection)
869 :
870 9296 : NULLIFY (subsection)
871 9296 : CALL create_interp_section(subsection)
872 9296 : CALL section_add_subsection(section, subsection)
873 9296 : CALL section_release(subsection)
874 :
875 9296 : END SUBROUTINE create_current_section
876 :
877 : ! **************************************************************************************************
878 : !> \brief creates the input structure used to activate
879 : !> calculation of NMR chemical shift using
880 : !> the induced current obtained from DFPT
881 : !> Available properties : none
882 : !> \param section the section to create
883 : !> \author MI/VW
884 : ! **************************************************************************************************
885 9296 : SUBROUTINE create_nmr_section(section)
886 : TYPE(section_type), POINTER :: section
887 :
888 : TYPE(keyword_type), POINTER :: keyword
889 : TYPE(section_type), POINTER :: print_key, subsection
890 :
891 9296 : NULLIFY (keyword, print_key, subsection)
892 :
893 9296 : CPASSERT(.NOT. ASSOCIATED(section))
894 : CALL section_create(section, __LOCATION__, name="nmr", &
895 : description="The chemical shift is calculated by DFPT.", &
896 : n_keywords=5, n_subsections=1, repeats=.FALSE., &
897 18592 : citations=[Weber2009])
898 :
899 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
900 : description="controls the activation of the nmr calculation", &
901 : usage="&NMR T", &
902 : default_l_val=.FALSE., &
903 9296 : lone_keyword_l_val=.TRUE.)
904 9296 : CALL section_add_keyword(section, keyword)
905 9296 : CALL keyword_release(keyword)
906 :
907 : CALL keyword_create(keyword, __LOCATION__, name="INTERPOLATE_SHIFT", &
908 : description="Calculate the soft part of the chemical shift by interpolation ", &
909 : usage="INTERPOLATE_SHIFT T", &
910 9296 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
911 9296 : CALL section_add_keyword(section, keyword)
912 9296 : CALL keyword_release(keyword)
913 :
914 : CALL keyword_create(keyword, __LOCATION__, name="NICS", &
915 : description="Calculate the chemical shift in a set of points"// &
916 : " given from an external file", usage="NICS", &
917 9296 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
918 9296 : CALL section_add_keyword(section, keyword)
919 9296 : CALL keyword_release(keyword)
920 :
921 : CALL keyword_create(keyword, __LOCATION__, name="NICS_FILE_NAME", &
922 : description="Name of the file with the NICS points coordinates", &
923 : usage="NICS_FILE_NAME nics_file", &
924 9296 : default_lc_val="nics_file")
925 9296 : CALL section_add_keyword(section, keyword)
926 9296 : CALL keyword_release(keyword)
927 :
928 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_NMR", &
929 : description="Restart the NMR calculation from a previous run (NOT WORKING YET)", &
930 : usage="RESTART_NMR", default_l_val=.FALSE., &
931 9296 : lone_keyword_l_val=.TRUE.)
932 9296 : CALL section_add_keyword(section, keyword)
933 9296 : CALL keyword_release(keyword)
934 :
935 : CALL keyword_create(keyword, __LOCATION__, name="SHIFT_GAPW_RADIUS", &
936 : description="While computing the local part of the shift (GAPW), "// &
937 : "the integration is restricted to nuclei that are within this radius.", &
938 : usage="SHIFT_GAPW_RADIUS 20.0", &
939 : type_of_var=real_t, &
940 : default_r_val=cp_unit_to_cp2k(value=60.0_dp, unit_str="angstrom"), &
941 9296 : unit_str="angstrom")
942 9296 : CALL section_add_keyword(section, keyword)
943 9296 : CALL keyword_release(keyword)
944 :
945 9296 : NULLIFY (subsection)
946 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
947 : description="print results of nmr calculation", &
948 9296 : repeats=.FALSE.)
949 :
950 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESPONSE_FUNCTION_CUBES", &
951 : description="Controls the printing of the response functions ", &
952 9296 : print_level=high_print_level, add_last=add_last_numeric, filename="")
953 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
954 : description="The stride (X,Y,Z) used to write the cube file "// &
955 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
956 : " 1 number valid for all components.", &
957 9296 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
958 9296 : CALL section_add_keyword(print_key, keyword)
959 9296 : CALL keyword_release(keyword)
960 :
961 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LU_BOUNDS", &
962 : variants=["CUBES_LU"], &
963 : description="The lower and upper index of the states to be printed as cube", &
964 : usage="CUBES_LU_BOUNDS integer integer", &
965 18592 : n_var=2, default_i_vals=[0, -2], type_of_var=integer_t)
966 9296 : CALL section_add_keyword(print_key, keyword)
967 9296 : CALL keyword_release(keyword)
968 :
969 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LIST", &
970 : description="Indexes of the states to be printed as cube files "// &
971 : "This keyword can be repeated several times "// &
972 : "(useful if you have to specify many indexes).", &
973 : usage="CUBES_LIST 1 2", &
974 9296 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
975 9296 : CALL section_add_keyword(print_key, keyword)
976 9296 : CALL keyword_release(keyword)
977 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
978 : description="append the cube files when they already exist", &
979 9296 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
980 9296 : CALL section_add_keyword(print_key, keyword)
981 9296 : CALL keyword_release(keyword)
982 :
983 9296 : CALL section_add_subsection(subsection, print_key)
984 9296 : CALL section_release(print_key)
985 :
986 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CHI_TENSOR", &
987 : description="Controls the printing of susceptibility", &
988 9296 : print_level=high_print_level, add_last=add_last_numeric, filename="")
989 9296 : CALL section_add_subsection(subsection, print_key)
990 9296 : CALL section_release(print_key)
991 :
992 : CALL cp_print_key_section_create(print_key, __LOCATION__, "SHIELDING_TENSOR", &
993 : description="Controls the printing of the chemical shift", &
994 9296 : print_level=low_print_level, add_last=add_last_numeric, filename="")
995 :
996 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS_LU_BOUNDS", &
997 : variants=["ATOMS_LU"], &
998 : description="The lower and upper atomic index for which the tensor is printed", &
999 : usage="ATOMS_LU_BOUNDS integer integer", &
1000 18592 : n_var=2, default_i_vals=[0, -2], type_of_var=integer_t)
1001 9296 : CALL section_add_keyword(print_key, keyword)
1002 9296 : CALL keyword_release(keyword)
1003 :
1004 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS_LIST", &
1005 : description="list of atoms for which the shift is printed into a file ", &
1006 : usage="ATOMS_LIST 1 2", n_var=-1, &
1007 9296 : type_of_var=integer_t, repeats=.TRUE.)
1008 9296 : CALL section_add_keyword(print_key, keyword)
1009 9296 : CALL keyword_release(keyword)
1010 :
1011 9296 : CALL section_add_subsection(subsection, print_key)
1012 9296 : CALL section_release(print_key)
1013 :
1014 9296 : CALL section_add_subsection(section, subsection)
1015 9296 : CALL section_release(subsection)
1016 :
1017 9296 : NULLIFY (subsection)
1018 9296 : CALL create_interp_section(subsection)
1019 9296 : CALL section_add_subsection(section, subsection)
1020 9296 : CALL section_release(subsection)
1021 :
1022 9296 : END SUBROUTINE create_nmr_section
1023 :
1024 : ! **************************************************************************************************
1025 : !> \brief creates the input structure used to activate
1026 : !> calculation of NMR spin-spin coupling (implementation not operating)
1027 : !> Available properties : none
1028 : !> \param section the section to create
1029 : !> \author VW
1030 : ! **************************************************************************************************
1031 9296 : SUBROUTINE create_spin_spin_section(section)
1032 : TYPE(section_type), POINTER :: section
1033 :
1034 : TYPE(keyword_type), POINTER :: keyword
1035 : TYPE(section_type), POINTER :: print_key, subsection
1036 :
1037 9296 : NULLIFY (keyword, print_key, subsection)
1038 :
1039 9296 : CPASSERT(.NOT. ASSOCIATED(section))
1040 : CALL section_create(section, __LOCATION__, name="spinspin", &
1041 : description="Compute indirect spin-spin coupling constants.", &
1042 9296 : n_keywords=5, n_subsections=1, repeats=.FALSE.)
1043 :
1044 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1045 : description="controls the activation of the nmr calculation", &
1046 : usage="&SPINSPIN T", &
1047 : default_l_val=.FALSE., &
1048 9296 : lone_keyword_l_val=.TRUE.)
1049 9296 : CALL section_add_keyword(section, keyword)
1050 9296 : CALL keyword_release(keyword)
1051 :
1052 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_SPINSPIN", &
1053 : description="Restart the spin-spin calculation from a previous run (NOT WORKING YET)", &
1054 : usage="RESTART_SPINSPIN", default_l_val=.FALSE., &
1055 9296 : lone_keyword_l_val=.TRUE.)
1056 9296 : CALL section_add_keyword(section, keyword)
1057 9296 : CALL keyword_release(keyword)
1058 :
1059 : CALL keyword_create(keyword, __LOCATION__, name="ISSC_ON_ATOM_LIST", &
1060 : description="Atoms for which the issc is computed.", &
1061 : usage="ISSC_ON_ATOM_LIST 1 2 10", &
1062 9296 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1063 9296 : CALL section_add_keyword(section, keyword)
1064 9296 : CALL keyword_release(keyword)
1065 :
1066 : CALL keyword_create(keyword, __LOCATION__, name="DO_FC", &
1067 : description="Compute the Fermi contact contribution", &
1068 : usage="DO_FC F", &
1069 9296 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1070 9296 : CALL section_add_keyword(section, keyword)
1071 9296 : CALL keyword_release(keyword)
1072 :
1073 : CALL keyword_create(keyword, __LOCATION__, name="DO_SD", &
1074 : description="Compute the spin-dipolar contribution", &
1075 : usage="DO_SD F", &
1076 9296 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1077 9296 : CALL section_add_keyword(section, keyword)
1078 9296 : CALL keyword_release(keyword)
1079 :
1080 : CALL keyword_create(keyword, __LOCATION__, name="DO_PSO", &
1081 : description="Compute the paramagnetic spin-orbit contribution", &
1082 : usage="DO_PSO F", &
1083 9296 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1084 9296 : CALL section_add_keyword(section, keyword)
1085 9296 : CALL keyword_release(keyword)
1086 :
1087 : CALL keyword_create(keyword, __LOCATION__, name="DO_DSO", &
1088 : description="Compute the diamagnetic spin-orbit contribution (NOT YET IMPLEMENTED)", &
1089 : usage="DO_DSO F", &
1090 9296 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1091 9296 : CALL section_add_keyword(section, keyword)
1092 9296 : CALL keyword_release(keyword)
1093 :
1094 9296 : NULLIFY (subsection)
1095 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
1096 : description="print results of the indirect spin-spin calculation", &
1097 9296 : repeats=.FALSE.)
1098 :
1099 : CALL cp_print_key_section_create(print_key, __LOCATION__, "K_MATRIX", &
1100 : description="Controls the printing of the indirect spin-spin matrix", &
1101 9296 : print_level=low_print_level, add_last=add_last_numeric, filename="")
1102 :
1103 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS_LIST", &
1104 : description="list of atoms for which the indirect spin-spin is printed into a file ", &
1105 : usage="ATOMS_LIST 1 2", n_var=-1, &
1106 9296 : type_of_var=integer_t, repeats=.TRUE.)
1107 9296 : CALL section_add_keyword(print_key, keyword)
1108 9296 : CALL keyword_release(keyword)
1109 :
1110 9296 : CALL section_add_subsection(subsection, print_key)
1111 9296 : CALL section_release(print_key)
1112 :
1113 9296 : CALL section_add_subsection(section, subsection)
1114 9296 : CALL section_release(subsection)
1115 :
1116 9296 : NULLIFY (subsection)
1117 9296 : CALL create_interp_section(subsection)
1118 9296 : CALL section_add_subsection(section, subsection)
1119 9296 : CALL section_release(subsection)
1120 :
1121 9296 : END SUBROUTINE create_spin_spin_section
1122 :
1123 : ! **************************************************************************************************
1124 : !> \brief creates the input structure used to activate
1125 : !> calculation of EPR using
1126 : !> the induced current obtained from DFPT
1127 : !> Available properties : none
1128 : !> \param section the section to create
1129 : !> \author VW
1130 : ! **************************************************************************************************
1131 9296 : SUBROUTINE create_epr_section(section)
1132 : TYPE(section_type), POINTER :: section
1133 :
1134 : TYPE(keyword_type), POINTER :: keyword
1135 : TYPE(section_type), POINTER :: print_key, subsection, subsubsection
1136 :
1137 9296 : NULLIFY (keyword, print_key, subsection, subsubsection)
1138 :
1139 9296 : CPASSERT(.NOT. ASSOCIATED(section))
1140 : CALL section_create(section, __LOCATION__, name="EPR", &
1141 : description="The g tensor is calculated by DFPT ", &
1142 : n_keywords=5, n_subsections=1, repeats=.FALSE., &
1143 18592 : citations=[Weber2009])
1144 :
1145 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1146 : description="controls the activation of the epr calculation", &
1147 : usage="&EPR T", &
1148 : default_l_val=.FALSE., &
1149 9296 : lone_keyword_l_val=.TRUE.)
1150 9296 : CALL section_add_keyword(section, keyword)
1151 9296 : CALL keyword_release(keyword)
1152 :
1153 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_EPR", &
1154 : description="Restart the EPR calculation from a previous run (NOT WORKING)", &
1155 : usage="RESTART_EPR", default_l_val=.FALSE., &
1156 9296 : lone_keyword_l_val=.TRUE.)
1157 9296 : CALL section_add_keyword(section, keyword)
1158 9296 : CALL keyword_release(keyword)
1159 :
1160 9296 : NULLIFY (subsection)
1161 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
1162 : description="print results of epr calculation", &
1163 9296 : repeats=.FALSE.)
1164 :
1165 : CALL cp_print_key_section_create(print_key, __LOCATION__, "NABLAVKS_CUBES", &
1166 : description="Controls the printing of the components of nabla v_ks ", &
1167 9296 : print_level=high_print_level, add_last=add_last_numeric, filename="")
1168 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1169 : description="The stride (X,Y,Z) used to write the cube file "// &
1170 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1171 : " 1 number valid for all components.", &
1172 9296 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1173 9296 : CALL section_add_keyword(print_key, keyword)
1174 9296 : CALL keyword_release(keyword)
1175 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1176 : description="append the cube files when they already exist", &
1177 9296 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1178 9296 : CALL section_add_keyword(print_key, keyword)
1179 9296 : CALL keyword_release(keyword)
1180 :
1181 9296 : CALL section_add_subsection(subsection, print_key)
1182 9296 : CALL section_release(print_key)
1183 :
1184 : CALL cp_print_key_section_create(print_key, __LOCATION__, "G_TENSOR", &
1185 : description="Controls the printing of the g tensor", &
1186 9296 : print_level=high_print_level, add_last=add_last_numeric, filename="")
1187 9296 : CALL create_xc_section(subsubsection)
1188 9296 : CALL section_add_subsection(print_key, subsubsection)
1189 9296 : CALL section_release(subsubsection)
1190 :
1191 : CALL keyword_create(keyword, __LOCATION__, name="GAPW_MAX_ALPHA", &
1192 : description="Maximum alpha of GTH potentials allowed on the soft grids ", &
1193 9296 : usage="GAPW_MAX_ALPHA real", default_r_val=5.0_dp)
1194 9296 : CALL section_add_keyword(print_key, keyword)
1195 9296 : CALL keyword_release(keyword)
1196 :
1197 : CALL keyword_create(keyword, __LOCATION__, name="SOO_RHO_HARD", &
1198 : description="Whether or not to include the atomic parts of the density "// &
1199 : "in the SOO part of the g tensor", usage="SOO_RHO_HARD", &
1200 9296 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1201 9296 : CALL section_add_keyword(print_key, keyword)
1202 9296 : CALL keyword_release(keyword)
1203 :
1204 9296 : CALL section_add_subsection(subsection, print_key)
1205 9296 : CALL section_release(print_key)
1206 :
1207 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESPONSE_FUNCTION_CUBES", &
1208 : description="Controls the printing of the response functions ", &
1209 9296 : print_level=high_print_level, add_last=add_last_numeric, filename="")
1210 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1211 : description="The stride (X,Y,Z) used to write the cube file "// &
1212 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1213 : " 1 number valid for all components.", &
1214 9296 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1215 9296 : CALL section_add_keyword(print_key, keyword)
1216 9296 : CALL keyword_release(keyword)
1217 :
1218 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LU_BOUNDS", &
1219 : variants=["CUBES_LU"], &
1220 : description="The lower and upper index of the states to be printed as cube", &
1221 : usage="CUBES_LU_BOUNDS integer integer", &
1222 18592 : n_var=2, default_i_vals=[0, -2], type_of_var=integer_t)
1223 9296 : CALL section_add_keyword(print_key, keyword)
1224 9296 : CALL keyword_release(keyword)
1225 :
1226 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LIST", &
1227 : description="Indexes of the states to be printed as cube files "// &
1228 : "This keyword can be repeated several times "// &
1229 : "(useful if you have to specify many indexes).", &
1230 : usage="CUBES_LIST 1 2", &
1231 9296 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1232 9296 : CALL section_add_keyword(print_key, keyword)
1233 9296 : CALL keyword_release(keyword)
1234 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1235 : description="append the cube files when they already exist", &
1236 9296 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1237 9296 : CALL section_add_keyword(print_key, keyword)
1238 9296 : CALL keyword_release(keyword)
1239 :
1240 9296 : CALL section_add_subsection(subsection, print_key)
1241 9296 : CALL section_release(print_key)
1242 :
1243 9296 : CALL section_add_subsection(section, subsection)
1244 9296 : CALL section_release(subsection)
1245 :
1246 9296 : NULLIFY (subsection)
1247 9296 : CALL create_interp_section(subsection)
1248 9296 : CALL section_add_subsection(section, subsection)
1249 9296 : CALL section_release(subsection)
1250 :
1251 9296 : END SUBROUTINE create_epr_section
1252 :
1253 : ! **************************************************************************************************
1254 : !> \brief creates the input structure used to activate
1255 : !> calculation of polarizability tensor DFPT
1256 : !> Available properties : none
1257 : !> \param section the section to create
1258 : !> \author SL
1259 : ! **************************************************************************************************
1260 9296 : SUBROUTINE create_polarizability_section(section)
1261 :
1262 : TYPE(section_type), POINTER :: section
1263 :
1264 : TYPE(keyword_type), POINTER :: keyword
1265 : TYPE(section_type), POINTER :: print_key, subsection
1266 :
1267 9296 : NULLIFY (keyword, print_key, subsection)
1268 :
1269 9296 : CPASSERT(.NOT. ASSOCIATED(section))
1270 : CALL section_create(section, __LOCATION__, name="POLAR", &
1271 : description="Compute polarizabilities.", &
1272 : n_keywords=5, n_subsections=1, repeats=.FALSE., &
1273 18592 : citations=[Putrino2002])
1274 :
1275 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1276 : description="controls the activation of the polarizability calculation", &
1277 : usage="&POLAR T", &
1278 : default_l_val=.FALSE., &
1279 9296 : lone_keyword_l_val=.TRUE.)
1280 9296 : CALL section_add_keyword(section, keyword)
1281 9296 : CALL keyword_release(keyword)
1282 :
1283 : CALL keyword_create(keyword, __LOCATION__, name="DO_RAMAN", &
1284 : description="Compute the electric-dipole--electric-dipole polarizability", &
1285 : usage="DO_RAMAN F", &
1286 : citations=[Luber2014], &
1287 18592 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1288 9296 : CALL section_add_keyword(section, keyword)
1289 9296 : CALL keyword_release(keyword)
1290 :
1291 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC_DIPOLE_OPERATOR", &
1292 : description="Type of dipole operator: Berry phase(T) or Local(F)", &
1293 : usage="PERIODIC_DIPOLE_OPERATOR T", &
1294 9296 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1295 9296 : CALL section_add_keyword(section, keyword)
1296 9296 : CALL keyword_release(keyword)
1297 :
1298 9296 : NULLIFY (subsection)
1299 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
1300 : description="print results of the polarizability calculation", &
1301 9296 : repeats=.FALSE.)
1302 :
1303 : CALL cp_print_key_section_create(print_key, __LOCATION__, "POLAR_MATRIX", &
1304 : description="Controls the printing of the polarizabilities", &
1305 9296 : print_level=low_print_level, add_last=add_last_numeric, filename="")
1306 :
1307 9296 : CALL section_add_subsection(subsection, print_key)
1308 9296 : CALL section_release(print_key)
1309 9296 : CALL section_add_subsection(section, subsection)
1310 9296 : CALL section_release(subsection)
1311 :
1312 9296 : NULLIFY (subsection)
1313 9296 : CALL create_interp_section(subsection)
1314 9296 : CALL section_add_subsection(section, subsection)
1315 9296 : CALL section_release(subsection)
1316 :
1317 9296 : END SUBROUTINE create_polarizability_section
1318 :
1319 : ! **************************************************************************************************
1320 : !> \brief creates the section for electron transfer coupling
1321 : !> \param section ...
1322 : !> \author fschiff
1323 : ! **************************************************************************************************
1324 9296 : SUBROUTINE create_et_coupling_section(section)
1325 : TYPE(section_type), POINTER :: section
1326 :
1327 : TYPE(keyword_type), POINTER :: keyword
1328 : TYPE(section_type), POINTER :: print_key, subsection
1329 :
1330 9296 : NULLIFY (keyword)
1331 9296 : CPASSERT(.NOT. ASSOCIATED(section))
1332 : CALL section_create(section, __LOCATION__, name="ET_COUPLING", &
1333 : description="specifies the two constraints/restraints for extracting ET coupling elements", &
1334 27888 : n_keywords=1, n_subsections=4, repeats=.FALSE., citations=[Kondov2007, Futera2017])
1335 :
1336 9296 : NULLIFY (subsection)
1337 9296 : CALL create_ddapc_restraint_section(subsection, "DDAPC_RESTRAINT_A")
1338 9296 : CALL section_add_subsection(section, subsection)
1339 9296 : CALL section_release(subsection)
1340 :
1341 9296 : NULLIFY (subsection)
1342 9296 : CALL create_ddapc_restraint_section(subsection, "DDAPC_RESTRAINT_B")
1343 9296 : CALL section_add_subsection(section, subsection)
1344 9296 : CALL section_release(subsection)
1345 :
1346 9296 : NULLIFY (subsection)
1347 9296 : CALL create_projection(subsection, "PROJECTION")
1348 9296 : CALL section_add_subsection(section, subsection)
1349 9296 : CALL section_release(subsection)
1350 :
1351 : CALL keyword_create(keyword, __LOCATION__, name="TYPE_OF_CONSTRAINT", &
1352 : description="Specifies the type of constraint", &
1353 : usage="TYPE_OF_CONSTRAINT DDAPC", &
1354 : enum_c_vals=s2a("NONE", "DDAPC"), &
1355 : enum_i_vals=[do_no_et, do_et_ddapc], &
1356 : enum_desc=s2a("NONE", "DDAPC Constraint"), &
1357 9296 : default_i_val=do_no_et)
1358 9296 : CALL section_add_keyword(section, keyword)
1359 9296 : CALL keyword_release(keyword)
1360 :
1361 9296 : NULLIFY (print_key)
1362 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
1363 : description="Controls the printing basic info about the method", &
1364 9296 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1365 9296 : CALL section_add_subsection(section, print_key)
1366 9296 : CALL section_release(print_key)
1367 :
1368 9296 : END SUBROUTINE create_et_coupling_section
1369 :
1370 : ! **************************************************************************************************
1371 : !> \brief defines input sections for specification of Hilbert space partitioning
1372 : !> in projection-operator approach of electronic coupling calulation
1373 : !> \param section pointer to the section data structure
1374 : !> \param section_name name of the projection section
1375 : !> \author Z. Futera (02.2017)
1376 : ! **************************************************************************************************
1377 9296 : SUBROUTINE create_projection(section, section_name)
1378 :
1379 : ! Routine arguments
1380 : TYPE(section_type), POINTER :: section
1381 : CHARACTER(len=*), INTENT(in) :: section_name
1382 :
1383 : TYPE(keyword_type), POINTER :: keyword
1384 : TYPE(section_type), POINTER :: print_key, section_block, section_print
1385 :
1386 : ! Routine name for dubug purposes
1387 :
1388 : ! Sanity check
1389 0 : CPASSERT(.NOT. ASSOCIATED(section))
1390 :
1391 : ! Initialization
1392 9296 : NULLIFY (keyword)
1393 9296 : NULLIFY (print_key)
1394 9296 : NULLIFY (section_block)
1395 9296 : NULLIFY (section_print)
1396 :
1397 : ! Input-file section definition
1398 : CALL section_create(section, __LOCATION__, name=TRIM(ADJUSTL(section_name)), &
1399 : description="Projection-operator approach fo ET coupling calculation", &
1400 9296 : n_keywords=0, n_subsections=2, repeats=.FALSE.)
1401 :
1402 : ! Subsection #0: Log printing
1403 : CALL cp_print_key_section_create(print_key, __LOCATION__, 'PROGRAM_RUN_INFO', &
1404 : description="Controls printing of data and informations to log file", &
1405 9296 : print_level=low_print_level, filename="__STD_OUT__")
1406 9296 : CALL section_add_subsection(section, print_key)
1407 9296 : CALL section_release(print_key)
1408 :
1409 : ! Subsection #1: Atomic blocks
1410 : CALL section_create(section_block, __LOCATION__, name='BLOCK', &
1411 : description="Part of the system (donor, acceptor, bridge,...)", &
1412 9296 : n_keywords=2, n_subsections=1, repeats=.TRUE.)
1413 9296 : CALL section_add_subsection(section, section_block)
1414 :
1415 : ! S#1 - Keyword #1: Atom IDs defining a Hilbert space block
1416 : CALL keyword_create(keyword, __LOCATION__, name='ATOMS', &
1417 : description="Array of atom IDs in the system part", &
1418 : usage="ATOMS {integer} {integer} .. {integer}", &
1419 9296 : n_var=-1, type_of_var=integer_t, repeats=.FALSE.)
1420 9296 : CALL section_add_keyword(section_block, keyword)
1421 9296 : CALL keyword_release(keyword)
1422 :
1423 : ! S#1 - Keyword #1: Atom IDs defining a Hilbert space block
1424 : CALL keyword_create(keyword, __LOCATION__, name='NELECTRON', &
1425 : description="Number of electrons expected in the system part", &
1426 9296 : usage="NELECTRON {integer}", default_i_val=0)
1427 9296 : CALL section_add_keyword(section_block, keyword)
1428 9296 : CALL keyword_release(keyword)
1429 :
1430 : ! S#1 - Subsection #1: Printing setting
1431 : CALL section_create(section_print, __LOCATION__, name='PRINT', &
1432 : description="Possible printing options in ET system part", &
1433 9296 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
1434 9296 : CALL section_add_subsection(section_block, section_print)
1435 :
1436 : ! S#1 - S#1 - Keyword #1: MO coefficient on specific atom
1437 : CALL keyword_create(keyword, __LOCATION__, name='MO_COEFF_ATOM', &
1438 : description="Print out MO coeffiecients on given atom", &
1439 : usage="MO_COEFF_ATOM {integer} {integer} .. {integer}", &
1440 9296 : type_of_var=integer_t, n_var=-1, repeats=.TRUE.)
1441 9296 : CALL section_add_keyword(section_print, keyword)
1442 9296 : CALL keyword_release(keyword)
1443 :
1444 : ! S#1 - S#1 - Keyword #1: MO coefficient of specific state
1445 : CALL keyword_create(keyword, __LOCATION__, name='MO_COEFF_ATOM_STATE', &
1446 : description="Print out MO coeffiecients of specific state", &
1447 : usage="MO_COEFF_ATOM_STATE {integer} {integer} .. {integer}", &
1448 9296 : type_of_var=integer_t, n_var=-1, repeats=.TRUE.)
1449 9296 : CALL section_add_keyword(section_print, keyword)
1450 9296 : CALL keyword_release(keyword)
1451 :
1452 : ! S#1 - S#1 - Subsection #1: Saving MOs to CUBE files
1453 : CALL cp_print_key_section_create(print_key, __LOCATION__, 'MO_CUBES', &
1454 : description="Controls saving of MO cube files", &
1455 9296 : print_level=high_print_level, filename="")
1456 :
1457 : ! S#1 - S#1 - S#1 - Keyword #1: Stride
1458 : CALL keyword_create(keyword, __LOCATION__, name='STRIDE', &
1459 : description="The stride (X,Y,Z) used to write the cube file", &
1460 : usage="STRIDE {integer} {integer} {integer}", n_var=-1, &
1461 9296 : default_i_vals=[2, 2, 2], type_of_var=integer_t)
1462 9296 : CALL section_add_keyword(print_key, keyword)
1463 9296 : CALL keyword_release(keyword)
1464 :
1465 : ! S#1 - S#1 - S#1 - Keyword #2: List of MO IDs
1466 : CALL keyword_create(keyword, __LOCATION__, name='MO_LIST', &
1467 : description="Indices of molecular orbitals to save", &
1468 : usage="MO_LIST {integer} {integer} .. {integer}", &
1469 9296 : type_of_var=integer_t, n_var=-1, repeats=.TRUE.)
1470 9296 : CALL section_add_keyword(print_key, keyword)
1471 9296 : CALL keyword_release(keyword)
1472 :
1473 : ! S#1 - S#1 - S#1 - Keyword #2: Number of unoccupied states
1474 : CALL keyword_create(keyword, __LOCATION__, name='NLUMO', &
1475 : description="Number of unoccupied molecular orbitals to save", &
1476 9296 : usage="NLUMO {integer}", default_i_val=1)
1477 9296 : CALL section_add_keyword(print_key, keyword)
1478 9296 : CALL keyword_release(keyword)
1479 :
1480 : ! S#1 - S#1 - S#1 - Keyword #3: Number of occupied states
1481 : CALL keyword_create(keyword, __LOCATION__, name='NHOMO', &
1482 : description="Number of occupied molecular orbitals to save", &
1483 9296 : usage="NHOMO {integer}", default_i_val=1)
1484 9296 : CALL section_add_keyword(print_key, keyword)
1485 9296 : CALL keyword_release(keyword)
1486 :
1487 9296 : CALL section_add_subsection(section_print, print_key)
1488 9296 : CALL section_release(print_key)
1489 :
1490 : ! S#1 - S#1 - Clean
1491 9296 : CALL section_release(section_print)
1492 :
1493 : ! S#1 - Clean
1494 9296 : CALL section_release(section_block)
1495 :
1496 : ! S#1 - Subsection #1: Printing setting
1497 : CALL section_create(section_print, __LOCATION__, name='PRINT', &
1498 : description="Possible printing options in ET", &
1499 9296 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
1500 9296 : CALL section_add_subsection(section, section_print)
1501 :
1502 : ! Print couplings
1503 : CALL cp_print_key_section_create(print_key, __LOCATION__, 'COUPLINGS', &
1504 : description="Controls printing couplings onto file", &
1505 9296 : print_level=low_print_level, filename="")
1506 :
1507 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1508 : description="append the files when they already exist", &
1509 9296 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1510 9296 : CALL section_add_keyword(print_key, keyword)
1511 9296 : CALL keyword_release(keyword)
1512 :
1513 9296 : CALL section_add_subsection(section_print, print_key)
1514 9296 : CALL section_release(print_key)
1515 :
1516 9296 : CALL section_release(section_print)
1517 :
1518 9296 : END SUBROUTINE create_projection
1519 :
1520 : ! **************************************************************************************************
1521 : !> \brief creates an input section for tddfpt calculation
1522 : !> \param section section to create
1523 : !> \par History
1524 : !> * 05.2016 forked from create_tddfpt_section [Sergey Chulkov]
1525 : !> * 08.2016 moved from module input_cp2k_dft [Sergey Chulkov]
1526 : ! **************************************************************************************************
1527 18592 : SUBROUTINE create_tddfpt2_section(section)
1528 : TYPE(section_type), POINTER :: section
1529 :
1530 : TYPE(keyword_type), POINTER :: keyword
1531 : TYPE(section_type), POINTER :: print_key, subsection
1532 :
1533 18592 : CPASSERT(.NOT. ASSOCIATED(section))
1534 : CALL section_create(section, __LOCATION__, name="TDDFPT", &
1535 : description="Parameters needed to set up the Time-Dependent "// &
1536 : "Density Functional Perturbation Theory. "// &
1537 : "Current implementation works for hybrid functionals. "// &
1538 : "Can be used with Gaussian and Plane Waves (GPW) method only.", &
1539 : n_keywords=14, n_subsections=4, repeats=.FALSE., &
1540 37184 : citations=[Iannuzzi2005])
1541 :
1542 18592 : NULLIFY (keyword, print_key, subsection)
1543 :
1544 : CALL keyword_create(keyword, __LOCATION__, &
1545 : name="_SECTION_PARAMETERS_", &
1546 : description="Controls the activation of the TDDFPT procedure", &
1547 : default_l_val=.FALSE., &
1548 18592 : lone_keyword_l_val=.TRUE.)
1549 18592 : CALL section_add_keyword(section, keyword)
1550 18592 : CALL keyword_release(keyword)
1551 :
1552 : ! Integer
1553 : CALL keyword_create(keyword, __LOCATION__, name="NSTATES", &
1554 : description="Number of excited states to converge.", &
1555 : n_var=1, type_of_var=integer_t, &
1556 18592 : default_i_val=1)
1557 18592 : CALL section_add_keyword(section, keyword)
1558 18592 : CALL keyword_release(keyword)
1559 :
1560 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1561 : description="Maximal number of iterations to be performed.", &
1562 : n_var=1, type_of_var=integer_t, &
1563 18592 : default_i_val=50)
1564 18592 : CALL section_add_keyword(section, keyword)
1565 18592 : CALL keyword_release(keyword)
1566 :
1567 : CALL keyword_create(keyword, __LOCATION__, name="MAX_KV", &
1568 : description="Maximal number of Krylov space vectors. "// &
1569 : "Davidson iterations will be restarted upon reaching this limit.", &
1570 : n_var=1, type_of_var=integer_t, &
1571 18592 : default_i_val=5000)
1572 18592 : CALL section_add_keyword(section, keyword)
1573 18592 : CALL keyword_release(keyword)
1574 :
1575 : CALL keyword_create(keyword, __LOCATION__, name="NLUMO", &
1576 : description="Number of unoccupied orbitals to consider. "// &
1577 : "Default is to use all unoccupied orbitals (-1).", &
1578 : n_var=1, type_of_var=integer_t, &
1579 18592 : default_i_val=-1)
1580 18592 : CALL section_add_keyword(section, keyword)
1581 18592 : CALL keyword_release(keyword)
1582 :
1583 : CALL keyword_create(keyword, __LOCATION__, name="NPROC_STATE", &
1584 : description="Number of MPI processes to be used per excited state. "// &
1585 : "Default is to use all processors (0).", &
1586 : n_var=1, type_of_var=integer_t, &
1587 18592 : default_i_val=0)
1588 18592 : CALL section_add_keyword(section, keyword)
1589 18592 : CALL keyword_release(keyword)
1590 :
1591 : ! kernel type
1592 : CALL keyword_create(keyword, __LOCATION__, name="KERNEL", &
1593 : description="Options to compute the kernel", &
1594 : usage="KERNEL FULL", &
1595 : enum_c_vals=s2a("FULL", "sTDA", "NONE"), &
1596 : enum_i_vals=[tddfpt_kernel_full, tddfpt_kernel_stda, tddfpt_kernel_none], &
1597 18592 : default_i_val=tddfpt_kernel_full)
1598 18592 : CALL section_add_keyword(section, keyword)
1599 18592 : CALL keyword_release(keyword)
1600 :
1601 : ! spin-flip TDDFPT options
1602 : CALL keyword_create(keyword, __LOCATION__, name="SPINFLIP", &
1603 : description="Selects the type of spin-flip TDDFPT kernel", &
1604 : usage="SPINFLIP NONCOLLINEAR", &
1605 : enum_c_vals=s2a("NONE", "COLLINEAR", "NONCOLLINEAR"), &
1606 : enum_i_vals=[no_sf_tddfpt, tddfpt_sf_col, tddfpt_sf_noncol], &
1607 37184 : default_i_val=no_sf_tddfpt, citations=[Hernandez2025])
1608 18592 : CALL section_add_keyword(section, keyword)
1609 18592 : CALL keyword_release(keyword)
1610 :
1611 : CALL keyword_create(keyword, __LOCATION__, name="OE_CORR", &
1612 : description="Orbital energy correction potential.", &
1613 : enum_c_vals=s2a("NONE", "LB94", "GLLB", "SAOP", "SHIFT"), &
1614 : enum_i_vals=[oe_none, oe_lb, oe_gllb, oe_saop, oe_shift], &
1615 : enum_desc=s2a("No orbital correction scheme is used", &
1616 : "van Leeuwen and Baerends. PRA, 49:2421, 1994", &
1617 : "Gritsenko, van Leeuwen, van Lenthe, Baerends. PRA, 51:1944, 1995", &
1618 : "Gritsenko, Schipper, Baerends. Chem. Phys. Lett., 302:199, 1999", &
1619 : "Constant shift of virtual and/or open-shell orbitals"), &
1620 18592 : default_i_val=oe_none)
1621 18592 : CALL section_add_keyword(section, keyword)
1622 18592 : CALL keyword_release(keyword)
1623 :
1624 : ! SHIFTS
1625 : CALL keyword_create(keyword, __LOCATION__, name="EV_SHIFT", &
1626 : variants=s2a("VIRTUAL_SHIFT"), &
1627 : description="Constant shift of virtual state eigenvalues.", &
1628 : usage="EV_SHIFT 0.500", &
1629 : n_var=1, type_of_var=real_t, &
1630 : unit_str="eV", &
1631 18592 : default_r_val=0.0_dp)
1632 18592 : CALL section_add_keyword(section, keyword)
1633 18592 : CALL keyword_release(keyword)
1634 : !
1635 : CALL keyword_create(keyword, __LOCATION__, name="EOS_SHIFT", &
1636 : variants=s2a("OPEN_SHELL_SHIFT"), &
1637 : description="Constant shift of open shell eigenvalues.", &
1638 : usage="EOS_SHIFT 0.200", &
1639 : n_var=1, type_of_var=real_t, &
1640 : unit_str="eV", &
1641 18592 : default_r_val=0.0_dp)
1642 18592 : CALL section_add_keyword(section, keyword)
1643 18592 : CALL keyword_release(keyword)
1644 :
1645 : ! Real
1646 : CALL keyword_create(keyword, __LOCATION__, name="CONVERGENCE", &
1647 : description="Target accuracy for excited state energies.", &
1648 : n_var=1, type_of_var=real_t, unit_str="hartree", &
1649 18592 : default_r_val=1.0e-5_dp)
1650 18592 : CALL section_add_keyword(section, keyword)
1651 18592 : CALL keyword_release(keyword)
1652 :
1653 : CALL keyword_create(keyword, __LOCATION__, name="MIN_AMPLITUDE", &
1654 : description="The smallest excitation amplitude to print.", &
1655 : n_var=1, type_of_var=real_t, &
1656 18592 : default_r_val=5.0e-2_dp)
1657 18592 : CALL section_add_keyword(section, keyword)
1658 18592 : CALL keyword_release(keyword)
1659 :
1660 : CALL keyword_create(keyword, __LOCATION__, name="ORTHOGONAL_EPS", &
1661 : description="The largest possible overlap between the ground state and "// &
1662 : "orthogonalised excited state wave-functions. Davidson iterations "// &
1663 : "will be restarted when the overlap goes beyond this threshold in "// &
1664 : "order to prevent numerical instability.", &
1665 : n_var=1, type_of_var=real_t, &
1666 18592 : default_r_val=1.0e-4_dp)
1667 18592 : CALL section_add_keyword(section, keyword)
1668 18592 : CALL keyword_release(keyword)
1669 :
1670 : ! Logical
1671 : CALL keyword_create(keyword, __LOCATION__, name="RESTART", &
1672 : description="Restart the TDDFPT calculation if a restart file exists", &
1673 : n_var=1, type_of_var=logical_t, &
1674 18592 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1675 18592 : CALL section_add_keyword(section, keyword)
1676 18592 : CALL keyword_release(keyword)
1677 :
1678 : CALL keyword_create(keyword, __LOCATION__, name="RKS_TRIPLETS", &
1679 : description="Compute triplet excited states using spin-unpolarised molecular orbitals.", &
1680 : n_var=1, type_of_var=logical_t, &
1681 18592 : default_l_val=.FALSE.)
1682 18592 : CALL section_add_keyword(section, keyword)
1683 18592 : CALL keyword_release(keyword)
1684 :
1685 : CALL keyword_create(keyword, __LOCATION__, name="ADMM_KERNEL_XC_CORRECTION", &
1686 : description="Use/Ignore ADMM correction xc functional for TD kernel. "// &
1687 : "XC correction functional is defined in ground state XC section.", &
1688 : n_var=1, type_of_var=logical_t, &
1689 18592 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1690 18592 : CALL section_add_keyword(section, keyword)
1691 18592 : CALL keyword_release(keyword)
1692 :
1693 : CALL keyword_create(keyword, __LOCATION__, name="ADMM_KERNEL_CORRECTION_SYMMETRIC", &
1694 : description="ADMM correction functional in kernel is applied symmetrically. "// &
1695 : "Original implementation is using a non-symmetric formula.", &
1696 : n_var=1, type_of_var=logical_t, &
1697 18592 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1698 18592 : CALL section_add_keyword(section, keyword)
1699 18592 : CALL keyword_release(keyword)
1700 :
1701 : CALL keyword_create(keyword, __LOCATION__, name="DO_LRIGPW", &
1702 : description="Local resolution of identity for Coulomb contribution.", &
1703 : n_var=1, type_of_var=logical_t, &
1704 18592 : default_l_val=.FALSE.)
1705 18592 : CALL section_add_keyword(section, keyword)
1706 18592 : CALL keyword_release(keyword)
1707 :
1708 : CALL keyword_create(keyword, __LOCATION__, name="AUTO_BASIS", &
1709 : description="Specify size of automatically generated auxiliary basis sets: "// &
1710 : "Options={small,medium,large,huge}", &
1711 : usage="AUTO_BASIS {basis_type} {basis_size}", &
1712 55776 : type_of_var=char_t, repeats=.TRUE., n_var=-1, default_c_vals=["X", "X"])
1713 18592 : CALL section_add_keyword(section, keyword)
1714 18592 : CALL keyword_release(keyword)
1715 :
1716 : CALL keyword_create(keyword, __LOCATION__, name="DO_SMEARING", &
1717 : description="Implying smeared occupation. ", &
1718 : n_var=1, type_of_var=logical_t, &
1719 18592 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1720 18592 : CALL section_add_keyword(section, keyword)
1721 18592 : CALL keyword_release(keyword)
1722 :
1723 : CALL keyword_create(keyword, __LOCATION__, name="EXCITON_DESCRIPTORS", &
1724 : description="Compute exciton descriptors. "// &
1725 : "Details given in Manual section about Bethe Salpeter equation.", &
1726 : n_var=1, type_of_var=logical_t, &
1727 18592 : default_l_val=.FALSE.)
1728 18592 : CALL section_add_keyword(section, keyword)
1729 18592 : CALL keyword_release(keyword)
1730 :
1731 : CALL keyword_create(keyword, __LOCATION__, name="DIRECTIONAL_EXCITON_DESCRIPTORS", &
1732 : description="Print cartesian components of exciton descriptors.", &
1733 : n_var=1, type_of_var=logical_t, &
1734 18592 : default_l_val=.FALSE.)
1735 18592 : CALL section_add_keyword(section, keyword)
1736 18592 : CALL keyword_release(keyword)
1737 :
1738 : ! Strings
1739 : CALL keyword_create(keyword, __LOCATION__, name="WFN_RESTART_FILE_NAME", &
1740 : variants=["RESTART_FILE_NAME"], &
1741 : description="Name of the wave function restart file, may include a path."// &
1742 : " If no file is specified, the default is to open the file as generated by"// &
1743 : " the wave function restart print key.", &
1744 : usage="WFN_RESTART_FILE_NAME <FILENAME>", &
1745 37184 : type_of_var=lchar_t)
1746 18592 : CALL section_add_keyword(section, keyword)
1747 18592 : CALL keyword_release(keyword)
1748 :
1749 : ! DIPOLE subsection
1750 : CALL section_create(subsection, __LOCATION__, name="DIPOLE_MOMENTS", &
1751 : description="Parameters to compute oscillator strengths in the dipole approximation.", &
1752 18592 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
1753 :
1754 : CALL keyword_create(keyword, __LOCATION__, name="DIPOLE_FORM", &
1755 : description="Form of dipole transition integrals.", &
1756 : enum_c_vals=s2a("BERRY", "LENGTH", "VELOCITY"), &
1757 : enum_desc=s2a("Based on Berry phase formula (valid for fully periodic molecular systems only)", &
1758 : "Length form ⟨ i | r | j ⟩ (valid for non-periodic molecular systems only)", &
1759 : "Velocity form ⟨ i | d/dr | j ⟩"), &
1760 : enum_i_vals=[tddfpt_dipole_berry, tddfpt_dipole_length, tddfpt_dipole_velocity], &
1761 18592 : default_i_val=tddfpt_dipole_velocity)
1762 18592 : CALL section_add_keyword(subsection, keyword)
1763 18592 : CALL keyword_release(keyword)
1764 :
1765 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE", &
1766 : description="Reference point to calculate electric "// &
1767 : "dipole moments using the dipole integrals in the length form.", &
1768 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1769 : enum_desc=s2a("Use Center of Mass", &
1770 : "Use Center of Atomic Charges", &
1771 : "Use User-defined Point", &
1772 : "Use Origin of Coordinate System"), &
1773 : enum_i_vals=[use_mom_ref_com, &
1774 : use_mom_ref_coac, &
1775 : use_mom_ref_user, &
1776 : use_mom_ref_zero], &
1777 18592 : default_i_val=use_mom_ref_com)
1778 18592 : CALL section_add_keyword(subsection, keyword)
1779 18592 : CALL keyword_release(keyword)
1780 :
1781 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT", &
1782 : description="User-defined reference point.", &
1783 : usage="REFERENCE_POINT x y z", &
1784 18592 : repeats=.FALSE., n_var=3, type_of_var=real_t, unit_str='bohr')
1785 18592 : CALL section_add_keyword(subsection, keyword)
1786 18592 : CALL keyword_release(keyword)
1787 :
1788 18592 : CALL section_add_subsection(section, subsection)
1789 18592 : CALL section_release(subsection)
1790 :
1791 : ! SOC functional
1792 :
1793 : CALL section_create(subsection, __LOCATION__, name="SOC", &
1794 : description="Is jet to be implemented", &
1795 18592 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
1796 :
1797 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1798 : variants=s2a("EPS_FILTER_MATRIX"), &
1799 : description="The threshold used for sparse matrix operations", &
1800 : usage="EPS_FILTER {real}", &
1801 : type_of_var=real_t, &
1802 18592 : default_r_val=1.0E-10_dp)
1803 18592 : CALL section_add_keyword(subsection, keyword)
1804 18592 : CALL keyword_release(keyword)
1805 :
1806 : CALL keyword_create(keyword, __LOCATION__, name="GRID", &
1807 : variants=["ATOMIC_GRID"], &
1808 : description="Specification of the atomic angular and radial grids for "// &
1809 : "a atomic kind. This keyword must be repeated for all kinds! "// &
1810 : "Usage: GRID < LEBEDEV_GRID > < RADIAL_GRID >", &
1811 : usage="GRID {string} {integer} {integer}", &
1812 37184 : n_var=3, type_of_var=char_t, repeats=.TRUE.)
1813 18592 : CALL section_add_keyword(subsection, keyword)
1814 18592 : CALL keyword_release(keyword)
1815 :
1816 18592 : CALL section_add_subsection(section, subsection)
1817 18592 : CALL section_release(subsection)
1818 :
1819 : ! kernel XC functional
1820 18592 : CALL create_xc_section(subsection)
1821 18592 : CALL section_add_subsection(section, subsection)
1822 18592 : CALL section_release(subsection)
1823 :
1824 : ! MGRID subsection
1825 18592 : CALL create_mgrid_section(subsection, create_subsections=.FALSE.)
1826 18592 : CALL section_add_subsection(section, subsection)
1827 18592 : CALL section_release(subsection)
1828 :
1829 : ! sTDA subsection
1830 18592 : CALL create_stda_section(subsection)
1831 18592 : CALL section_add_subsection(section, subsection)
1832 18592 : CALL section_release(subsection)
1833 :
1834 : ! RSE subsection
1835 18592 : CALL create_res_section(subsection)
1836 18592 : CALL section_add_subsection(section, subsection)
1837 18592 : CALL section_release(subsection)
1838 :
1839 : CALL keyword_create(keyword, __LOCATION__, name="DO_BSE", &
1840 : description="Choosing BSE kernel.", &
1841 18592 : usage="DO_BSE", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1842 18592 : CALL section_add_keyword(section, keyword)
1843 18592 : CALL keyword_release(keyword)
1844 :
1845 : ! LRI subsection
1846 18592 : CALL create_lrigpw_section(subsection)
1847 18592 : CALL section_add_subsection(section, subsection)
1848 18592 : CALL section_release(subsection)
1849 :
1850 : ! LINRES section
1851 18592 : CALL create_linres_section(subsection, create_subsections=.FALSE., default_set_tdlr=.TRUE.)
1852 18592 : CALL section_add_subsection(section, subsection)
1853 18592 : CALL section_release(subsection)
1854 :
1855 : ! PRINT subsection
1856 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
1857 18592 : description="Printing of information during the TDDFT run.", repeats=.FALSE.)
1858 :
1859 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="PROGRAM_BANNER", &
1860 : description="Controls the printing of the banner for TDDFPT program", &
1861 18592 : print_level=silent_print_level, filename="__STD_OUT__")
1862 18592 : CALL section_add_subsection(subsection, print_key)
1863 18592 : CALL section_release(print_key)
1864 :
1865 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="GUESS_VECTORS", &
1866 : description="Controls the printing of initial guess vectors.", &
1867 18592 : print_level=low_print_level, filename="__STD_OUT__")
1868 18592 : CALL section_add_subsection(subsection, print_key)
1869 18592 : CALL section_release(print_key)
1870 :
1871 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="ITERATION_INFO", &
1872 : description="Controls the printing of basic iteration information "// &
1873 : "during the TDDFT run.", &
1874 18592 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1875 18592 : CALL section_add_subsection(subsection, print_key)
1876 18592 : CALL section_release(print_key)
1877 :
1878 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="DETAILED_ENERGY", &
1879 : description="Controls the printing of detailed energy information "// &
1880 : "during the TDDFT run.", &
1881 18592 : print_level=medium_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1882 18592 : CALL section_add_subsection(subsection, print_key)
1883 18592 : CALL section_release(print_key)
1884 :
1885 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="BASIS_SET_FILE", &
1886 : description="Controls the printing of a file with all basis sets used.", &
1887 18592 : print_level=debug_print_level, filename="BASIS_SETS")
1888 18592 : CALL section_add_subsection(subsection, print_key)
1889 18592 : CALL section_release(print_key)
1890 :
1891 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="RESTART", &
1892 : description="Controls the dumping of the MO restart file during TDDFPT. "// &
1893 : "By default keeps a short history of three restarts.", &
1894 : print_level=low_print_level, common_iter_levels=3, &
1895 : each_iter_names=s2a("TDDFT_SCF"), each_iter_values=[10], &
1896 18592 : add_last=add_last_numeric, filename="RESTART")
1897 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
1898 : description="Specifies the maximum number of backup copies.", &
1899 : usage="BACKUP_COPIES {int}", &
1900 18592 : default_i_val=1)
1901 18592 : CALL section_add_keyword(print_key, keyword)
1902 18592 : CALL keyword_release(keyword)
1903 18592 : CALL section_add_subsection(subsection, print_key)
1904 18592 : CALL section_release(print_key)
1905 :
1906 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="NTO_ANALYSIS", &
1907 : description="Perform a natural transition orbital analysis.", &
1908 18592 : print_level=medium_print_level)
1909 : CALL keyword_create(keyword, __LOCATION__, name="THRESHOLD", &
1910 : description="Threshold for sum of NTO eigenvalues considered", &
1911 : usage="Threshold 0.95", &
1912 : n_var=1, &
1913 : type_of_var=real_t, &
1914 18592 : default_r_val=0.975_dp)
1915 18592 : CALL section_add_keyword(print_key, keyword)
1916 18592 : CALL keyword_release(keyword)
1917 : CALL keyword_create(keyword, __LOCATION__, name="INTENSITY_THRESHOLD", &
1918 : description="Threshold for oscillator strength to screen states.", &
1919 : usage="Intensity_threshold 0.01", &
1920 : n_var=1, &
1921 : type_of_var=real_t, &
1922 18592 : default_r_val=0.0_dp)
1923 18592 : CALL section_add_keyword(print_key, keyword)
1924 18592 : CALL keyword_release(keyword)
1925 : CALL keyword_create(keyword, __LOCATION__, name="STATE_LIST", &
1926 : description="Specifies a list of states for the NTO calculations.", &
1927 : usage="STATE_LIST {integer} {integer} .. {integer}", &
1928 18592 : n_var=-1, type_of_var=integer_t)
1929 18592 : CALL section_add_keyword(print_key, keyword)
1930 18592 : CALL keyword_release(keyword)
1931 : CALL keyword_create(keyword, __LOCATION__, name="CUBE_FILES", &
1932 : description="Print NTOs on Cube Files", &
1933 : usage="CUBE_FILES {logical}", repeats=.FALSE., n_var=1, &
1934 18592 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1935 18592 : CALL section_add_keyword(print_key, keyword)
1936 18592 : CALL keyword_release(keyword)
1937 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1938 : description="The stride (X,Y,Z) used to write the cube file "// &
1939 : "(larger values result in smaller cube files). Provide 3 numbers (for X,Y,Z) or"// &
1940 : " 1 number valid for all components.", &
1941 18592 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1942 18592 : CALL section_add_keyword(print_key, keyword)
1943 18592 : CALL keyword_release(keyword)
1944 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1945 : description="append the cube files when they already exist", &
1946 18592 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1947 18592 : CALL section_add_keyword(print_key, keyword)
1948 18592 : CALL keyword_release(keyword)
1949 18592 : CALL section_add_subsection(subsection, print_key)
1950 18592 : CALL section_release(print_key)
1951 :
1952 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MOS_MOLDEN", &
1953 : description="Write the NTO in Molden file format, for visualisation.", &
1954 18592 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MOS")
1955 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1956 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1957 : usage="NDIGITS {int}", &
1958 18592 : default_i_val=3)
1959 18592 : CALL section_add_keyword(print_key, keyword)
1960 18592 : CALL keyword_release(keyword)
1961 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1962 : description="Representation of Gaussian-type orbitals", &
1963 : default_i_val=gto_spherical, &
1964 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1965 : enum_desc=s2a( &
1966 : "Cartesian Gaussian orbitals. Use with caution", &
1967 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1968 18592 : enum_i_vals=[gto_cartesian, gto_spherical])
1969 18592 : CALL section_add_keyword(print_key, keyword)
1970 18592 : CALL keyword_release(keyword)
1971 18592 : CALL section_add_subsection(subsection, print_key)
1972 18592 : CALL section_release(print_key)
1973 :
1974 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="NAMD_PRINT", &
1975 : description="Controls the printout required for NAMD with NEWTONX.", &
1976 18592 : print_level=debug_print_level + 1, filename="CP2K_NEWTONX")
1977 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_VIRTUALS", &
1978 : description="Print occupied AND virtual molecular orbital coefficients", &
1979 18592 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1980 18592 : CALL section_add_keyword(print_key, keyword)
1981 18592 : CALL keyword_release(keyword)
1982 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_PHASES", &
1983 : description="Print phases of occupied and virtuals MOs.", &
1984 18592 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1985 18592 : CALL section_add_keyword(print_key, keyword)
1986 18592 : CALL keyword_release(keyword)
1987 : CALL keyword_create(keyword, __LOCATION__, name="SCALE_WITH_PHASES", &
1988 : description="Scale ES eigenvectors with phases of occupied and virtuals MOs.", &
1989 18592 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1990 18592 : CALL section_add_keyword(print_key, keyword)
1991 18592 : CALL keyword_release(keyword)
1992 18592 : CALL section_add_subsection(subsection, print_key)
1993 18592 : CALL section_release(print_key)
1994 :
1995 : !! SOC PRINT SECTION
1996 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="SOC_PRINT", &
1997 : description="Controls the printout of the tddfpt2_soc modul", &
1998 18592 : print_level=debug_print_level + 1, filename="SOC")
1999 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_eV", &
2000 : description="Will detrement if output in eVolt will be printef.", &
2001 18592 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
2002 18592 : CALL section_add_keyword(print_key, keyword)
2003 18592 : CALL keyword_release(keyword)
2004 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_wn", &
2005 : description="Will detrement if output in wavenumbers will be printed.", &
2006 18592 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2007 18592 : CALL section_add_keyword(print_key, keyword)
2008 18592 : CALL keyword_release(keyword)
2009 : CALL keyword_create(keyword, __LOCATION__, name="SPLITTING", &
2010 : description="Will add the SOC-Splitting as additional output", &
2011 18592 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2012 18592 : CALL section_add_keyword(print_key, keyword)
2013 18592 : CALL keyword_release(keyword)
2014 : CALL keyword_create(keyword, __LOCATION__, name="SOME", &
2015 : description="Will add the SOC-Matrix as additional output in a different file", &
2016 18592 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2017 18592 : CALL section_add_keyword(print_key, keyword)
2018 18592 : CALL keyword_release(keyword)
2019 18592 : CALL section_add_subsection(subsection, print_key)
2020 18592 : CALL section_release(print_key)
2021 :
2022 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="FORCES", &
2023 : description="Controls the calculation and printing of excited state forces. "// &
2024 : "This needs a RUN_TYPE that includes force evaluation, e.g. ENERGY_FORCE", &
2025 18592 : print_level=debug_print_level, filename="TDFORCE")
2026 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2027 : description="Specifies a list of states for the force calculations.", &
2028 : usage="LIST {integer} {integer} .. {integer}", repeats=.TRUE., &
2029 18592 : n_var=-1, type_of_var=integer_t)
2030 18592 : CALL section_add_keyword(print_key, keyword)
2031 18592 : CALL keyword_release(keyword)
2032 : CALL keyword_create(keyword, __LOCATION__, name="THRESHOLD", &
2033 : description="Threshold for oszillator strength to screen states.", &
2034 : usage="Threshold 0.01", &
2035 : n_var=1, &
2036 : type_of_var=real_t, &
2037 18592 : default_r_val=0.0_dp)
2038 18592 : CALL section_add_keyword(print_key, keyword)
2039 18592 : CALL keyword_release(keyword)
2040 18592 : CALL section_add_subsection(subsection, print_key)
2041 18592 : CALL section_release(print_key)
2042 :
2043 18592 : CALL section_add_subsection(section, subsection)
2044 18592 : CALL section_release(subsection)
2045 :
2046 18592 : END SUBROUTINE create_tddfpt2_section
2047 :
2048 : ! **************************************************************************************************
2049 : !> \brief creates the stda input section (simplified Tamm Dancoff Approximation)
2050 : !> \param section the section to create
2051 : ! **************************************************************************************************
2052 18592 : SUBROUTINE create_stda_section(section)
2053 : TYPE(section_type), POINTER :: section
2054 :
2055 : TYPE(keyword_type), POINTER :: keyword
2056 :
2057 18592 : CPASSERT(.NOT. ASSOCIATED(section))
2058 : CALL section_create(section, __LOCATION__, name="sTDA", &
2059 : description="parameters needed and setup for sTDA calculations", &
2060 18592 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
2061 18592 : NULLIFY (keyword)
2062 :
2063 : CALL keyword_create(keyword, __LOCATION__, name="FRACTION", &
2064 : variants=["HFX_FRACTION"], &
2065 : description="The fraction of TB Hartree-Fock exchange to use in the Kernel. "// &
2066 : "0.0 implies no HFX part is used in the kernel. ", &
2067 37184 : usage="FRACTION 0.0", default_r_val=0.0_dp)
2068 18592 : CALL section_add_keyword(section, keyword)
2069 18592 : CALL keyword_release(keyword)
2070 :
2071 : ! even if scaling parameter for exchange FRACTION (see above) is zero, the semi-empirical electron repulsion
2072 : ! operator for exchange is not, so that a keyword is required to switch off sTDA exchange (if wanted)
2073 : CALL keyword_create(keyword, __LOCATION__, name="DO_EXCHANGE", &
2074 : description="Explicitly including or switching off sTDA exchange", &
2075 18592 : usage="DO_EXCHANGE", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
2076 18592 : CALL section_add_keyword(section, keyword)
2077 18592 : CALL keyword_release(keyword)
2078 :
2079 : CALL keyword_create(keyword, __LOCATION__, name="DO_EWALD", &
2080 : description="Use Ewald type method for Coulomb interaction", &
2081 18592 : usage="DO_EWALD", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2082 18592 : CALL section_add_keyword(section, keyword)
2083 18592 : CALL keyword_release(keyword)
2084 :
2085 : CALL keyword_create(keyword, __LOCATION__, name="EPS_TD_FILTER", &
2086 : description="Threshold for filtering the transition density matrix", &
2087 18592 : usage="EPS_TD_FILTER epsf", default_r_val=1.e-10_dp)
2088 18592 : CALL section_add_keyword(section, keyword)
2089 18592 : CALL keyword_release(keyword)
2090 :
2091 : CALL keyword_create(keyword, __LOCATION__, name="MATAGA_NISHIMOTO_CEXP", &
2092 : description="Exponent used in Mataga-Nishimoto formula for Coulomb (alpha). "// &
2093 : "Default value is method dependent!", &
2094 18592 : usage="MATAGA_NISHIMOTO_CEXP cexp", default_r_val=-99.0_dp)
2095 18592 : CALL section_add_keyword(section, keyword)
2096 18592 : CALL keyword_release(keyword)
2097 :
2098 : CALL keyword_create(keyword, __LOCATION__, name="MATAGA_NISHIMOTO_XEXP", &
2099 : description="Exponent used in Mataga-Nishimoto formula for Exchange (beta). "// &
2100 : "Default value is method dependent!", &
2101 18592 : usage="MATAGA_NISHIMOTO_XEXP xexp", default_r_val=-99.0_dp)
2102 18592 : CALL section_add_keyword(section, keyword)
2103 18592 : CALL keyword_release(keyword)
2104 :
2105 : CALL keyword_create(keyword, __LOCATION__, name="COULOMB_SR_CUT", &
2106 : description="Maximum range of short range part of Coulomb interaction.", &
2107 18592 : usage="COULOMB_SR_CUT rcut", default_r_val=20.0_dp)
2108 18592 : CALL section_add_keyword(section, keyword)
2109 18592 : CALL keyword_release(keyword)
2110 :
2111 : CALL keyword_create(keyword, __LOCATION__, name="COULOMB_SR_EPS", &
2112 : description="Threshold for short range part of Coulomb interaction.", &
2113 18592 : usage="COULOMB_SR_EPS sreps", default_r_val=1.e-03_dp)
2114 18592 : CALL section_add_keyword(section, keyword)
2115 18592 : CALL keyword_release(keyword)
2116 :
2117 18592 : END SUBROUTINE create_stda_section
2118 :
2119 : ! **************************************************************************************************
2120 : !> \brief creates the RES input section (Reduced Excitation Space)
2121 : !> \param section the section to create
2122 : ! **************************************************************************************************
2123 18592 : SUBROUTINE create_res_section(section)
2124 : TYPE(section_type), POINTER :: section
2125 :
2126 : TYPE(keyword_type), POINTER :: keyword
2127 :
2128 18592 : CPASSERT(.NOT. ASSOCIATED(section))
2129 : CALL section_create(section, __LOCATION__, name="REDUCED_EXCITATION_SPACE", &
2130 : description="Sets up a restricted (reduced) excitation space for TDDFT", &
2131 18592 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
2132 :
2133 18592 : NULLIFY (keyword)
2134 : CALL keyword_create(keyword, __LOCATION__, &
2135 : name="_SECTION_PARAMETERS_", &
2136 : description="Controls the activation of RES calculation.", &
2137 : default_l_val=.FALSE., &
2138 18592 : lone_keyword_l_val=.TRUE.)
2139 18592 : CALL section_add_keyword(section, keyword)
2140 18592 : CALL keyword_release(keyword)
2141 :
2142 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_WINDOW", &
2143 : description="Upper and lower cutoffs [eV] for orbitals to be included for excitations. ", &
2144 : usage="ENERGY_WINDOW -5.0 0.0", default_r_vals=[-1.0E10_dp, 1.0E10_dp], &
2145 18592 : type_of_var=real_t, unit_str="eV")
2146 18592 : CALL section_add_keyword(section, keyword)
2147 18592 : CALL keyword_release(keyword)
2148 :
2149 : CALL keyword_create(keyword, __LOCATION__, name="UPPER_ENERGY_CUTOFF", &
2150 : description="Upper energy cutoff [eV] for orbitals to be included in excitations.", &
2151 : usage="UPPER_ENERGY_CUTOFF -5.0", default_r_val=1.0E10_dp, &
2152 18592 : type_of_var=real_t, unit_str="eV")
2153 18592 : CALL section_add_keyword(section, keyword)
2154 18592 : CALL keyword_release(keyword)
2155 :
2156 : CALL keyword_create(keyword, __LOCATION__, name="LOWER_ENERGY_CUTOFF", &
2157 : description="Lower energy cutoff [eV] for orbitals to be included in excitations.", &
2158 : usage="LOWER_ENERGY_CUTOFF -5.0", default_r_val=-1.0E10_dp, &
2159 18592 : type_of_var=real_t, unit_str="eV")
2160 18592 : CALL section_add_keyword(section, keyword)
2161 18592 : CALL keyword_release(keyword)
2162 :
2163 : CALL keyword_create(keyword, __LOCATION__, name="MOLECULE_LIST", &
2164 : description="Indices of molecules to be excited. "// &
2165 : "This implies the calculation of molecular states through orbital location "// &
2166 : "and subspace diagonalization.", &
2167 : usage="MOLECULE_LIST {integer} {integer} .. {integer} ", &
2168 18592 : n_var=-1, type_of_var=integer_t, repeats=.FALSE.)
2169 18592 : CALL section_add_keyword(section, keyword)
2170 18592 : CALL keyword_release(keyword)
2171 :
2172 18592 : END SUBROUTINE create_res_section
2173 :
2174 : ! **************************************************************************************************
2175 : !> \brief creates an input section for electronic band structure calculations
2176 : !> \param section section to create
2177 : !> \par History
2178 : !> * 07.2023 created [Jan Wilhelm]
2179 : ! **************************************************************************************************
2180 9296 : SUBROUTINE create_bandstructure_section(section)
2181 : TYPE(section_type), POINTER :: section
2182 :
2183 : TYPE(keyword_type), POINTER :: keyword
2184 : TYPE(section_type), POINTER :: subsection
2185 :
2186 9296 : CPASSERT(.NOT. ASSOCIATED(section))
2187 : CALL section_create(section, __LOCATION__, name="BANDSTRUCTURE", &
2188 : description="Parameters needed to set up a calculation for "// &
2189 : "electronic level energies of molecules and the electronic band "// &
2190 : "structure of materials from post-SCF schemes (GW, perturbative "// &
2191 : "spin-orbit coupling). Also, the density of states (DOS), "// &
2192 : "projected density of states (PDOS), local density of states (LDOS), "// &
2193 : "local valence band maximum (LVBM), local conduction band minimum "// &
2194 : "(LCBM) and local band gap can be calculated. Please note that "// &
2195 : "all methods in this section start from a Gamma-only DFT SCF. "// &
2196 : "You need to make sure that the cell chosen in the DFT SCF is "// &
2197 : "converged in the cell size. Band structures are computed "// &
2198 : "for the primitive cell (i.e. the smallest possible unit cell of "// &
2199 : "the input structure which is detected automatically). Moreover, "// &
2200 : "spin-orbit coupling (SOC) on eigenvalues and band structures is "// &
2201 : "available using Hartwigsen-Goedecker-Hutter "// &
2202 : "pseudopotentials.", &
2203 9296 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
2204 :
2205 9296 : NULLIFY (keyword, subsection)
2206 : CALL keyword_create(keyword, __LOCATION__, &
2207 : name="_SECTION_PARAMETERS_", &
2208 : description="Controls the activation of the band structure calculation.", &
2209 : default_l_val=.FALSE., &
2210 9296 : lone_keyword_l_val=.TRUE.)
2211 9296 : CALL section_add_keyword(section, keyword)
2212 9296 : CALL keyword_release(keyword)
2213 :
2214 : ! here we generate a subsection for getting a k-point path for the bandstructure
2215 9296 : CALL create_kpoint_set_section(subsection, "BANDSTRUCTURE_PATH")
2216 9296 : CALL section_add_subsection(section, subsection)
2217 9296 : CALL section_release(subsection)
2218 :
2219 9296 : CALL create_gw_section(subsection)
2220 9296 : CALL section_add_subsection(section, subsection)
2221 9296 : CALL section_release(subsection)
2222 :
2223 9296 : CALL create_soc_section(subsection)
2224 9296 : CALL section_add_subsection(section, subsection)
2225 9296 : CALL section_release(subsection)
2226 :
2227 9296 : CALL create_dos_section(subsection)
2228 9296 : CALL section_add_subsection(section, subsection)
2229 9296 : CALL section_release(subsection)
2230 :
2231 9296 : END SUBROUTINE create_bandstructure_section
2232 :
2233 : ! **************************************************************************************************
2234 : !> \brief creates an input section for a GW calculation for the electronic band structure
2235 : !> \param section section to create
2236 : !> \par History
2237 : !> * 07.2023 created [Jan Wilhelm]
2238 : ! **************************************************************************************************
2239 9296 : SUBROUTINE create_gw_section(section)
2240 : TYPE(section_type), POINTER :: section
2241 :
2242 : TYPE(keyword_type), POINTER :: keyword
2243 : TYPE(section_type), POINTER :: print_key, subsection
2244 :
2245 9296 : CPASSERT(.NOT. ASSOCIATED(section))
2246 : CALL section_create(section, __LOCATION__, name="GW", &
2247 : description="Parameters needed to set up a GW calculation for "// &
2248 : "electronic level energies $\varepsilon_{n\mathbf{k}}^{G_0W_0}$ "// &
2249 : "of molecules and the band structure of materials: "// &
2250 : "$\varepsilon_{n\mathbf{k}}^{G_0W_0}= "// &
2251 : "\varepsilon_{n\mathbf{k}}^\text{DFT}+\Sigma_{n\mathbf{k}} "// &
2252 : "-v^\text{xc}_{n\mathbf{k}}$. "// &
2253 : "For the GW algorithm for molecules, see "// &
2254 : "<https://doi.org/10.1021/acs.jctc.0c01282>. "// &
2255 : "For 2D materials, see <https://doi.org/10.1021/acs.jctc.3c01230>.", &
2256 9296 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
2257 :
2258 9296 : NULLIFY (keyword)
2259 : CALL keyword_create(keyword, __LOCATION__, &
2260 : name="_SECTION_PARAMETERS_", &
2261 : description="Controls the activation of the GW calculation.", &
2262 : default_l_val=.FALSE., &
2263 9296 : lone_keyword_l_val=.TRUE.)
2264 9296 : CALL section_add_keyword(section, keyword)
2265 9296 : CALL keyword_release(keyword)
2266 :
2267 : CALL keyword_create(keyword, __LOCATION__, name="NUM_TIME_FREQ_POINTS", &
2268 : description="Number of discrete points for the imaginary-time "// &
2269 : "grid and the imaginary-frequency grid. The more points, the more "// &
2270 : "precise is the calculation. Typically, 10 points are good "// &
2271 : "for 0.1 eV precision of band structures and molecular energy "// &
2272 : "levels, 20 points for 0.03 eV precision, "// &
2273 : "and 30 points for 0.01 eV precision, see Table I in "// &
2274 : "<https://doi.org/10.1021/acs.jctc.0c01282>. GW computation time "// &
2275 : "increases linearly with `NUM_TIME_FREQ_POINTS`.", &
2276 : usage="NUM_TIME_FREQ_POINTS 30", &
2277 9296 : default_i_val=30)
2278 9296 : CALL section_add_keyword(section, keyword)
2279 9296 : CALL keyword_release(keyword)
2280 :
2281 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
2282 : description="Determines a threshold for the DBCSR based sparse "// &
2283 : "multiplications. Normally, `EPS_FILTER` determines accuracy "// &
2284 : "and timing of low-scaling GW calculations. (Lower filter means "// &
2285 : "higher numerical precision, but higher computational cost.)", &
2286 : usage="EPS_FILTER 1.0E-6", &
2287 9296 : default_r_val=1.0E-8_dp)
2288 9296 : CALL section_add_keyword(section, keyword)
2289 9296 : CALL keyword_release(keyword)
2290 :
2291 : CALL keyword_create(keyword, __LOCATION__, name="REGULARIZATION_MINIMAX", &
2292 : description="Parameter to regularize the Fourier transformation with minimax grids. "// &
2293 : "In case the parameter 0.0 is chosen, no regularization is performed.", &
2294 : usage="REGULARIZATION_MINIMAX 1.0E-4", &
2295 9296 : default_r_val=-1.0_dp)
2296 9296 : CALL section_add_keyword(section, keyword)
2297 9296 : CALL keyword_release(keyword)
2298 :
2299 : CALL keyword_create(keyword, __LOCATION__, name="REGULARIZATION_RI", &
2300 : description="Parameter for RI regularization, setting a negative "// &
2301 : "value triggers the default value. Affects RI basis set convergence "// &
2302 : "but in any case large RI basis will give RI basis set convergence.", &
2303 : usage="REGULARIZATION_RI 1.0E-4", &
2304 9296 : default_r_val=-1.0_dp)
2305 9296 : CALL section_add_keyword(section, keyword)
2306 9296 : CALL keyword_release(keyword)
2307 :
2308 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS_RI", &
2309 : description="The cutoff radius (in Angstrom) for the truncated "// &
2310 : "Coulomb operator. The larger the cutoff radius, the faster "// &
2311 : "converges the resolution of the identity (RI) with respect to the "// &
2312 : "RI basis set size. Larger cutoff radius means higher computational "// &
2313 : "cost.", &
2314 : usage="CUTOFF_RADIUS_RI 3.0", &
2315 : default_r_val=cp_unit_to_cp2k(value=3.0_dp, unit_str="angstrom"), &
2316 9296 : type_of_var=real_t, unit_str="angstrom")
2317 9296 : CALL section_add_keyword(section, keyword)
2318 9296 : CALL keyword_release(keyword)
2319 :
2320 : CALL keyword_create(keyword, __LOCATION__, name="MEMORY_PER_PROC", &
2321 : description="Specify the available memory per MPI process. Set "// &
2322 : "`MEMORY_PER_PROC` as accurately as possible for good performance. If "// &
2323 : "`MEMORY_PER_PROC` is set lower as the actually available "// &
2324 : "memory per MPI process, the performance will be "// &
2325 : "bad; if `MEMORY_PER_PROC` is set higher as the actually "// &
2326 : "available memory per MPI process, the program might run out of "// &
2327 : "memory. You can calculate `MEMORY_PER_PROC` as follows: "// &
2328 : "Get the memory per node on your machine, mem_per_node "// &
2329 : "(for example, from a supercomputer website, typically between "// &
2330 : "100 GB and 2 TB), get the number of "// &
2331 : "MPI processes per node, n_MPI_proc_per_node"// &
2332 : " (for example from your run-script; if you "// &
2333 : "use slurm, the number behind '--ntasks-per-node' is the number "// &
2334 : "of MPI processes per node). Then calculate "// &
2335 : "`MEMORY_PER_PROC` = mem_per_node / n_MPI_proc_per_node "// &
2336 : "(typically between 2 GB and 50 GB). Unit of keyword: Gigabyte (GB).", &
2337 : usage="MEMORY_PER_PROC 16", &
2338 9296 : default_r_val=2.0_dp)
2339 9296 : CALL section_add_keyword(section, keyword)
2340 9296 : CALL keyword_release(keyword)
2341 :
2342 : CALL keyword_create(keyword, __LOCATION__, name="APPROX_KP_EXTRAPOL", &
2343 : description="If true, use only a 4x4 kpoint mesh for frequency "// &
2344 : "points $\omega_j, j \ge 2$ (instead of a 4x4 and 6x6 k-point mesh). "// &
2345 : "The k-point extrapolation of $W_{PQ}(i\omega_j,\mathbf{q})$ "// &
2346 : "is done approximately from $W_{PQ}(i\omega_1,\mathbf{q})$.", &
2347 : usage="APPROX_KP_EXTRAPOL", &
2348 9296 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2349 9296 : CALL section_add_keyword(section, keyword)
2350 9296 : CALL keyword_release(keyword)
2351 :
2352 : CALL keyword_create(keyword, __LOCATION__, name="SIZE_LATTICE_SUM", &
2353 : description="Parameter determines how many neighbor cells $\mathbf{R}$ "// &
2354 : "are used for computing "// &
2355 : "$V_{PQ}(\mathbf{k}) = "// &
2356 : "\sum_{\mathbf{R}} e^{i\mathbf{k}\cdot\mathbf{R}}\,\langle P, "// &
2357 : "\text{cell}{=}\mathbf{0}|1/r|Q,\text{cell}{=}\mathbf{R}\rangle$. "// &
2358 : "Normally, parameter does not need to be touched.", &
2359 : usage="SIZE_LATTICE_SUM 4", &
2360 9296 : default_i_val=3)
2361 9296 : CALL section_add_keyword(section, keyword)
2362 9296 : CALL keyword_release(keyword)
2363 :
2364 : CALL keyword_create( &
2365 : keyword, __LOCATION__, name="KPOINTS_W", &
2366 : description="Monkhorst-Pack k-point mesh of size N_x, N_y, N_z for calculating "// &
2367 : "$W_{PQ}^\mathbf{R}=\int_\text{BZ}\frac{d\mathbf{k}}{\Omega_\text{BZ}}\, "// &
2368 : "e^{-i\mathbf{k}\cdot\mathbf{R}}\,W_{PQ}(\mathbf{k})$. "// &
2369 : "For non-periodic directions α, choose N_α = 1. "// &
2370 : "Automatic choice of the k-point mesh for negative "// &
2371 : "values, i.e. KPOINTS_W -1 -1 -1. "// &
2372 : "K-point extrapolation of W is automatically switched on.", &
2373 : usage="KPOINTS_W N_x N_y N_z", &
2374 9296 : n_var=3, type_of_var=integer_t, default_i_vals=[-1, -1, -1])
2375 9296 : CALL section_add_keyword(section, keyword)
2376 9296 : CALL keyword_release(keyword)
2377 :
2378 : CALL keyword_create(keyword, __LOCATION__, name="HEDIN_SHIFT", &
2379 : description="If true, use Hedin's shift in G0W0, evGW and evGW0. "// &
2380 : "Details see in Li et al. JCTC 18, 7570 "// &
2381 : "(2022), Figure 1. G0W0 with Hedin's shift should give "// &
2382 : "similar GW eigenvalues as evGW0; at a lower "// &
2383 : "computational cost.", &
2384 : usage="HEDIN_SHIFT", &
2385 : default_l_val=.FALSE., &
2386 9296 : lone_keyword_l_val=.TRUE.)
2387 9296 : CALL section_add_keyword(section, keyword)
2388 9296 : CALL keyword_release(keyword)
2389 :
2390 : CALL keyword_create(keyword, __LOCATION__, name="FREQ_MAX_FIT", &
2391 : description="For analytic continuation, a fit on Σ(iω) is performed. "// &
2392 : "This fit is then evaluated at a real frequency, Σ(ω), which is used "// &
2393 : "in the quasiparticle equation "// &
2394 : "$\varepsilon_{n\mathbf{k}}^{G_0W_0}= "// &
2395 : "\varepsilon_{n\mathbf{k}}^\text{DFT}+\Sigma_{n\mathbf{k}} "// &
2396 : "-v^\text{xc}_{n\mathbf{k}}$. The keyword FREQ_MAX_FIT "// &
2397 : "determines fitting range for the self-energy Σ(iω) on "// &
2398 : "imaginary axis: i*[0, ω_max] for empty orbitals/bands, i*[-ω_max,0] "// &
2399 : "for occ orbitals. A smaller ω_max might lead to better numerical "// &
2400 : "stability (i.e., if you observe clearly wrong GW eigenvalues/bands "// &
2401 : "around HOMO/LUMO, decreasing ω_max might fix this issue). "// &
2402 : "A small benchmark of ω_max is contained in Fig. 5 of "// &
2403 : "J. Wilhelm et al., JCTC 12, 3623-3635 (2016). "// &
2404 : "Note that we used ω_max = 1 Ha = 27.211 eV in the benchmark "// &
2405 : "M. Azizi et al., PRB 109, 245101 (2024).", &
2406 : unit_str="eV", &
2407 : usage="FREQ_MAX_FIT 20.0", &
2408 9296 : default_r_val=cp_unit_to_cp2k(value=10.0_dp, unit_str="eV"))
2409 9296 : CALL section_add_keyword(section, keyword)
2410 9296 : CALL keyword_release(keyword)
2411 :
2412 9296 : NULLIFY (subsection, print_key)
2413 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
2414 : description="Printing of GW restarts.", &
2415 9296 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
2416 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
2417 : description="Controls the printing of restart files "// &
2418 : "for χ, W, Σ.", &
2419 : filename="", print_level=low_print_level, &
2420 9296 : common_iter_levels=3)
2421 9296 : CALL section_add_subsection(subsection, print_key)
2422 9296 : CALL section_release(print_key)
2423 :
2424 9296 : CALL section_add_subsection(section, subsection)
2425 9296 : CALL section_release(subsection)
2426 :
2427 9296 : END SUBROUTINE create_gw_section
2428 :
2429 : ! **************************************************************************************************
2430 : !> \brief creates an input section for calculation SOC for the electronic band structure
2431 : !> \param section section to create
2432 : !> \par History
2433 : !> * 09.2023 created [Jan Wilhelm]
2434 : ! **************************************************************************************************
2435 9296 : SUBROUTINE create_soc_section(section)
2436 : TYPE(section_type), POINTER :: section
2437 :
2438 : TYPE(keyword_type), POINTER :: keyword
2439 :
2440 9296 : CPASSERT(.NOT. ASSOCIATED(section))
2441 : CALL section_create(section, __LOCATION__, name="SOC", &
2442 : description="Switch on or off spin-orbit coupling. Use SOC "// &
2443 : "parameters from non-local pseudopotentials as given in "// &
2444 : "Hartwigsen, Goedecker, Hutter, Eq.(18), (19), "// &
2445 : "<https://doi.org/10.1103/PhysRevB.58.3641>, "// &
2446 : "$V_{\mu\nu}^{\mathrm{SOC}, (\alpha)} = "// &
2447 : "(\hbar/2) \langle \phi_\mu | \sum_l \Delta "// &
2448 : "V_l^\mathrm{SO}(\mathbf{r},\mathbf{r}') "// &
2449 : "L^{(\alpha)} | \phi_\nu \rangle, "// &
2450 : "\alpha = x, y, z$.", &
2451 9296 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
2452 :
2453 9296 : NULLIFY (keyword)
2454 : CALL keyword_create(keyword, __LOCATION__, &
2455 : name="_SECTION_PARAMETERS_", &
2456 : description="Controls the activation of the SOC calculation.", &
2457 : default_l_val=.FALSE., &
2458 9296 : lone_keyword_l_val=.TRUE.)
2459 9296 : CALL section_add_keyword(section, keyword)
2460 9296 : CALL keyword_release(keyword)
2461 :
2462 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_WINDOW", &
2463 : description="Apply SOC only for states with eigenvalues in the "// &
2464 : "interval $[\varepsilon_\mathrm{VBM}-E_\mathrm{window}/2, "// &
2465 : "\varepsilon_\mathrm{CBM}+E_\mathrm{window}/2]$. Might be necessary "// &
2466 : "to use for large systems to prevent numerical instabilities.", &
2467 : usage="ENERGY_WINDOW 5.0", &
2468 : default_r_val=cp_unit_to_cp2k(value=40.0_dp, unit_str="eV"), &
2469 9296 : unit_str="eV")
2470 9296 : CALL section_add_keyword(section, keyword)
2471 9296 : CALL keyword_release(keyword)
2472 :
2473 9296 : END SUBROUTINE create_soc_section
2474 :
2475 : ! **************************************************************************************************
2476 : !> \brief input section for computing the density of states and the projected density of states
2477 : !> \param section section to create
2478 : !> \par History
2479 : !> * 09.2023 created [Jan Wilhelm]
2480 : ! **************************************************************************************************
2481 9296 : SUBROUTINE create_dos_section(section)
2482 : TYPE(section_type), POINTER :: section
2483 :
2484 : TYPE(keyword_type), POINTER :: keyword
2485 : TYPE(section_type), POINTER :: subsection
2486 :
2487 9296 : CPASSERT(.NOT. ASSOCIATED(section))
2488 : CALL section_create(section, __LOCATION__, name="DOS", &
2489 : description="Parameters needed to calculate the density of states "// &
2490 : "(DOS) and the projected density of states (PDOS).", &
2491 9296 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
2492 :
2493 9296 : NULLIFY (keyword)
2494 : CALL keyword_create(keyword, __LOCATION__, &
2495 : name="_SECTION_PARAMETERS_", &
2496 : description="Controls the activation of the DOS calculation.", &
2497 : default_l_val=.FALSE., &
2498 9296 : lone_keyword_l_val=.TRUE.)
2499 9296 : CALL section_add_keyword(section, keyword)
2500 9296 : CALL keyword_release(keyword)
2501 :
2502 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_WINDOW", &
2503 : description="Print DOS and PDOS in the energy window "// &
2504 : "$[\varepsilon_\mathrm{VBM}-E_\mathrm{window}/2, "// &
2505 : "\varepsilon_\mathrm{CBM}+E_\mathrm{window}/2]$,"// &
2506 : " where VBM is the valence "// &
2507 : "band maximum (or highest occupied molecular orbital, HOMO, for "// &
2508 : "molecules) and CBM the conduction band minimum (or lowest "// &
2509 : "unoccupied molecular orbital, LUMO, for molecules).", &
2510 : usage="ENERGY_WINDOW 5.0", &
2511 : default_r_val=cp_unit_to_cp2k(value=10.0_dp, unit_str="eV"), &
2512 9296 : unit_str="eV")
2513 9296 : CALL section_add_keyword(section, keyword)
2514 9296 : CALL keyword_release(keyword)
2515 :
2516 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_STEP", &
2517 : description="Resolution of the energy E when computing the $\rho(E)$.", &
2518 : usage="ENERGY_STEP 0.01", &
2519 : default_r_val=cp_unit_to_cp2k(value=0.01_dp, unit_str="eV"), &
2520 9296 : unit_str="eV")
2521 9296 : CALL section_add_keyword(section, keyword)
2522 9296 : CALL keyword_release(keyword)
2523 :
2524 : CALL keyword_create(keyword, __LOCATION__, name="BROADENING", &
2525 : description="Broadening α in Gaussians used in the DOS; "// &
2526 : "$\rho(E) = \sum_n \exp(((E-\varepsilon_n)/\alpha)^2)/("// &
2527 : " \sqrt{2\pi} \alpha)$.", &
2528 : usage="BROADENING 0.01", &
2529 : default_r_val=cp_unit_to_cp2k(value=0.01_dp, unit_str="eV"), &
2530 9296 : unit_str="eV")
2531 9296 : CALL section_add_keyword(section, keyword)
2532 9296 : CALL keyword_release(keyword)
2533 :
2534 : CALL keyword_create( &
2535 : keyword, __LOCATION__, name="KPOINTS", &
2536 : description="Monkhorst-Pack k-point mesh of size N_x, N_y, N_z for calculating "// &
2537 : "the density of states (DOS). In GW, the KPOINT_DOS mesh is thus used as k-point "// &
2538 : "mesh for the self-energy. For non-periodic directions α, choose N_α = 1. "// &
2539 : "Automatic choice of the k-point mesh for negative "// &
2540 : "values, i.e. KPOINTS_DOS -1 -1 -1 (automatic choice: N_α = 1 in non-periodic "// &
2541 : "direction, 8 k-points in periodic direction). If you like to compute a "// &
2542 : "band structure along a k-path, you can specify the k-path in "// &
2543 : "&KPOINT_SET.", &
2544 : usage="KPOINTS N_x N_y N_z", &
2545 9296 : n_var=3, type_of_var=integer_t, default_i_vals=[-1, -1, -1])
2546 9296 : CALL section_add_keyword(section, keyword)
2547 9296 : CALL keyword_release(keyword)
2548 :
2549 9296 : NULLIFY (subsection)
2550 9296 : CALL create_ldos_section(subsection)
2551 9296 : CALL section_add_subsection(section, subsection)
2552 9296 : CALL section_release(subsection)
2553 :
2554 9296 : END SUBROUTINE create_dos_section
2555 :
2556 : ! **************************************************************************************************
2557 : !> \brief ...
2558 : !> \param section ...
2559 : ! **************************************************************************************************
2560 9296 : SUBROUTINE create_ldos_section(section)
2561 : TYPE(section_type), POINTER :: section
2562 :
2563 : TYPE(keyword_type), POINTER :: keyword
2564 :
2565 9296 : CPASSERT(.NOT. ASSOCIATED(section))
2566 : CALL section_create(section, __LOCATION__, name="LDOS", &
2567 : description="Parameters needed to calculate the local density "// &
2568 : "of states (LDOS). "// &
2569 : "The LDOS is computed as $\rho(\mathbf{r},E) = "// &
2570 : "\sum\limits_{n,\mathbf{k}}"// &
2571 : " |\psi_{n\mathbf{k}}(r)|^2\, w_\mathbf{k}\, g(E-\varepsilon_{n\mathbf{k}})$ "// &
2572 : "using the Gaussian weight function "// &
2573 : "$g(x) = \exp(x^2/\alpha^2)/(\sqrt{2\pi}\alpha)$, $\alpha$ is the broadening "// &
2574 : "from the &DOS section, and the k-point weight "// &
2575 : "$w_\mathbf{k}$. The k-mesh is taken from the &DOS section.", &
2576 9296 : n_keywords=2, repeats=.FALSE.)
2577 :
2578 9296 : NULLIFY (keyword)
2579 : CALL keyword_create(keyword, __LOCATION__, &
2580 : name="_SECTION_PARAMETERS_", &
2581 : description="Activates the local VBM CBM gap calculation.", &
2582 : default_l_val=.FALSE., &
2583 9296 : lone_keyword_l_val=.TRUE.)
2584 9296 : CALL section_add_keyword(section, keyword)
2585 9296 : CALL keyword_release(keyword)
2586 :
2587 : CALL keyword_create(keyword, __LOCATION__, name="INTEGRATION", &
2588 : description="Defines whether the LDOS is integrated along a "// &
2589 : "coordinate. As an example, for INTEGRATION Z, the LDOS "// &
2590 : "$\rho(x,y,E) = \int dz\, \rho(x,y,z,E)$ is computed.", &
2591 : usage="INTEGRATION Z", &
2592 : enum_c_vals=s2a("X", "Y", "Z", "NONE"), &
2593 : enum_i_vals=[int_ldos_x, int_ldos_y, int_ldos_z, int_ldos_none], &
2594 : enum_desc=s2a("Integrate over x coordinate (not yet implemented).", &
2595 : "Integrate over y coordinate (not yet implemented).", &
2596 : "Integrate over z coordinate.", &
2597 : "No integration, print cube file as function "// &
2598 : "of x,y,z (not yet implemented)."), &
2599 9296 : default_i_val=int_ldos_z)
2600 9296 : CALL section_add_keyword(section, keyword)
2601 9296 : CALL keyword_release(keyword)
2602 :
2603 : CALL keyword_create( &
2604 : keyword, __LOCATION__, name="BIN_MESH", &
2605 : description="Mesh of size n x m for binning the space coordinates x and y of "// &
2606 : "the LDOS $\rho(x,y,E)$. If -1, no binning is performed and the "// &
2607 : "fine x, y resolution of the electron density from SCF is used.", &
2608 : usage="BIN_MESH n m", &
2609 9296 : n_var=2, type_of_var=integer_t, default_i_vals=[10, 10])
2610 9296 : CALL section_add_keyword(section, keyword)
2611 9296 : CALL keyword_release(keyword)
2612 :
2613 9296 : END SUBROUTINE create_ldos_section
2614 :
2615 : ! **************************************************************************************************
2616 : !> \brief creates an input section for a tip scan calculation
2617 : !> \param section section to create
2618 : !> \par History
2619 : !> * 04.2021 created [JGH]
2620 : ! **************************************************************************************************
2621 9296 : SUBROUTINE create_tipscan_section(section)
2622 : TYPE(section_type), POINTER :: section
2623 :
2624 : TYPE(keyword_type), POINTER :: keyword
2625 :
2626 9296 : CPASSERT(.NOT. ASSOCIATED(section))
2627 : CALL section_create(section, __LOCATION__, name="TIP_SCAN", &
2628 : description="Parameters needed to set up a Tip Scan. "// &
2629 : "Needs external definition of tip induced field.", &
2630 9296 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
2631 :
2632 9296 : NULLIFY (keyword)
2633 :
2634 : CALL keyword_create(keyword, __LOCATION__, &
2635 : name="_SECTION_PARAMETERS_", &
2636 : description="Controls the activation of the Tip Scan procedure", &
2637 : default_l_val=.FALSE., &
2638 9296 : lone_keyword_l_val=.TRUE.)
2639 9296 : CALL section_add_keyword(section, keyword)
2640 9296 : CALL keyword_release(keyword)
2641 :
2642 : CALL keyword_create(keyword, __LOCATION__, name="SCAN_DIRECTION", &
2643 : description="Defines scan direction and scan type(line, plane).", &
2644 : usage="SCAN_DIRECTION XY", &
2645 : enum_c_vals=s2a("X", "Y", "Z", "XY", "XZ", "YZ", "XYZ"), &
2646 : enum_i_vals=[scan_x, scan_y, scan_z, scan_xy, scan_xz, scan_yz, scan_xyz], &
2647 9296 : default_i_val=scan_xy)
2648 9296 : CALL section_add_keyword(section, keyword)
2649 9296 : CALL keyword_release(keyword)
2650 :
2651 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT", &
2652 : description="The reference point to define the absolute position of the scan. ", &
2653 : usage="REFERENCE_POINT 0.0 0.0 1.0", &
2654 : n_var=3, default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp], type_of_var=real_t, &
2655 9296 : unit_str="angstrom")
2656 9296 : CALL section_add_keyword(section, keyword)
2657 9296 : CALL keyword_release(keyword)
2658 :
2659 : CALL keyword_create(keyword, __LOCATION__, name="SCAN_POINTS", &
2660 : description="Number of points calculated for each scan direction.", &
2661 : usage="SCAN_POINTS 20 20", &
2662 9296 : n_var=-1, type_of_var=integer_t)
2663 9296 : CALL section_add_keyword(section, keyword)
2664 9296 : CALL keyword_release(keyword)
2665 :
2666 : CALL keyword_create(keyword, __LOCATION__, name="SCAN_STEP", &
2667 : description="Step size for each scan direction.", &
2668 : usage="SCAN_STEP 0.01 0.01", &
2669 9296 : n_var=-1, type_of_var=real_t, unit_str="angstrom")
2670 9296 : CALL section_add_keyword(section, keyword)
2671 9296 : CALL keyword_release(keyword)
2672 :
2673 : CALL keyword_create(keyword, __LOCATION__, name="TIP_FILENAME", &
2674 : description="Filename of tip potential defined in cube file format.", &
2675 : usage="TIP_FILENAME <filename>", &
2676 9296 : type_of_var=lchar_t)
2677 9296 : CALL section_add_keyword(section, keyword)
2678 9296 : CALL keyword_release(keyword)
2679 :
2680 9296 : END SUBROUTINE create_tipscan_section
2681 :
2682 : END MODULE input_cp2k_properties_dft
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