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 : Hanasaki2025, &
17 : Hernandez2025, &
18 : Iannuzzi2005, &
19 : Kondov2007, &
20 : KuhneHeskeProdan2020, &
21 : Luber2014, &
22 : Putrino2000, &
23 : Putrino2002, &
24 : Sebastiani2001, &
25 : Weber2009, &
26 : VazdaCruz2021
27 : USE cp_output_handling, ONLY: add_last_numeric, &
28 : cp_print_key_section_create, &
29 : debug_print_level, &
30 : high_print_level, &
31 : low_print_level, &
32 : medium_print_level, &
33 : silent_print_level
34 : USE cp_units, ONLY: cp_unit_to_cp2k
35 : USE input_constants, ONLY: &
36 : current_gauge_atom, current_gauge_r, current_gauge_r_and_step_func, &
37 : current_orb_center_atom, current_orb_center_box, current_orb_center_common, &
38 : current_orb_center_wannier, do_et_ddapc, do_full_density, do_no_et, do_spin_density, &
39 : gto_cartesian, gto_spherical, int_ldos_none, int_ldos_x, int_ldos_y, int_ldos_z, oe_gllb, &
40 : oe_lb, oe_none, oe_saop, oe_shift, ot_precond_full_all, ot_precond_full_kinetic, &
41 : ot_precond_full_single, ot_precond_full_single_inverse, ot_precond_none, &
42 : ot_precond_s_inverse, scan_x, scan_xy, scan_xyz, scan_xz, scan_y, scan_yz, scan_z, &
43 : tddfpt_dipole_berry, tddfpt_dipole_length, tddfpt_dipole_scf_moment, &
44 : tddfpt_dipole_velocity, tddfpt_dipole_velocity_old, tddfpt_kernel_full, tddfpt_kernel_none, &
45 : tddfpt_kernel_stda, no_sf_tddfpt, tddfpt_sf_col, tddfpt_sf_noncol, use_mom_ref_coac, &
46 : use_mom_ref_com, use_mom_ref_user, use_mom_ref_zero
47 : USE input_cp2k_atprop, ONLY: create_atprop_section
48 : USE input_cp2k_dft, ONLY: create_interp_section, &
49 : create_mgrid_section
50 : USE input_cp2k_qs, ONLY: create_ddapc_restraint_section, &
51 : create_lrigpw_section
52 : USE input_cp2k_kpoints, ONLY: create_kpoint_set_section
53 : USE input_cp2k_loc, ONLY: create_localize_section
54 : USE input_cp2k_resp, ONLY: create_resp_section
55 : USE input_cp2k_xc, ONLY: create_xc_section
56 : USE input_keyword_types, ONLY: keyword_create, &
57 : keyword_release, &
58 : keyword_type
59 : USE input_section_types, ONLY: section_add_keyword, &
60 : section_add_subsection, &
61 : section_create, &
62 : section_release, &
63 : section_type
64 : USE input_val_types, ONLY: char_t, &
65 : integer_t, &
66 : lchar_t, &
67 : logical_t, &
68 : real_t
69 : USE input_cp2k_xas, ONLY: create_xas_tdp_section
70 : USE kinds, ONLY: dp
71 : USE string_utilities, ONLY: s2a
72 : #include "./base/base_uses.f90"
73 :
74 : IMPLICIT NONE
75 : PRIVATE
76 :
77 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
78 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_properties_dft'
79 :
80 : PUBLIC :: create_properties_section
81 :
82 : CONTAINS
83 :
84 : ! **************************************************************************************************
85 : !> \brief Create the PROPERTIES section
86 : !> \param section the section to create
87 : !> \author teo
88 : ! **************************************************************************************************
89 10624 : SUBROUTINE create_properties_section(section)
90 : TYPE(section_type), POINTER :: section
91 :
92 : TYPE(keyword_type), POINTER :: keyword
93 : TYPE(section_type), POINTER :: subsection
94 :
95 10624 : CPASSERT(.NOT. ASSOCIATED(section))
96 : CALL section_create(section, __LOCATION__, name="PROPERTIES", &
97 : description="This section is used to set up the PROPERTIES calculation.", &
98 10624 : n_keywords=0, n_subsections=6, repeats=.FALSE.)
99 :
100 10624 : NULLIFY (subsection, keyword)
101 :
102 10624 : CALL create_linres_section(subsection, create_subsections=.TRUE.)
103 10624 : CALL section_add_subsection(section, subsection)
104 10624 : CALL section_release(subsection)
105 :
106 10624 : CALL create_et_coupling_section(subsection)
107 10624 : CALL section_add_subsection(section, subsection)
108 10624 : CALL section_release(subsection)
109 :
110 10624 : CALL create_resp_section(subsection)
111 10624 : CALL section_add_subsection(section, subsection)
112 10624 : CALL section_release(subsection)
113 :
114 10624 : CALL create_atprop_section(subsection)
115 10624 : CALL section_add_subsection(section, subsection)
116 10624 : CALL section_release(subsection)
117 :
118 : CALL cp_print_key_section_create(subsection, __LOCATION__, name="FIT_CHARGE", &
119 : description="This section is used to print the density derived atomic point charges. "// &
120 : "The fit of the charges is controlled through the DENSITY_FITTING section", &
121 10624 : print_level=high_print_level, filename="__STD_OUT__")
122 : CALL keyword_create(keyword, __LOCATION__, name="TYPE_OF_DENSITY", &
123 : description="Specifies the type of density used for the fitting", &
124 : usage="TYPE_OF_DENSITY (FULL|SPIN)", &
125 : enum_c_vals=s2a("FULL", "SPIN"), &
126 : enum_i_vals=[do_full_density, do_spin_density], &
127 : enum_desc=s2a("Full density", "Spin density"), &
128 10624 : default_i_val=do_full_density)
129 10624 : CALL section_add_keyword(subsection, keyword)
130 10624 : CALL keyword_release(keyword)
131 10624 : CALL section_add_subsection(section, subsection)
132 10624 : CALL section_release(subsection)
133 :
134 10624 : CALL create_tddfpt2_section(subsection)
135 10624 : CALL section_add_subsection(section, subsection)
136 10624 : CALL section_release(subsection)
137 :
138 10624 : CALL create_rixs_section(subsection)
139 10624 : CALL section_add_subsection(section, subsection)
140 10624 : CALL section_release(subsection)
141 :
142 10624 : CALL create_kubo_transport_section(subsection)
143 10624 : CALL section_add_subsection(section, subsection)
144 10624 : CALL section_release(subsection)
145 :
146 10624 : CALL create_bandstructure_section(subsection)
147 10624 : CALL section_add_subsection(section, subsection)
148 10624 : CALL section_release(subsection)
149 :
150 10624 : CALL create_tipscan_section(subsection)
151 10624 : CALL section_add_subsection(section, subsection)
152 10624 : CALL section_release(subsection)
153 :
154 10624 : END SUBROUTINE create_properties_section
155 :
156 : ! **************************************************************************************************
157 : !> \brief creates the input structure used to activate finite-volume Kubo transport
158 : ! **************************************************************************************************
159 :
160 10624 : SUBROUTINE create_kubo_transport_section(section)
161 : TYPE(section_type), POINTER :: section
162 : TYPE(keyword_type), POINTER :: keyword
163 :
164 10624 : CPASSERT(.NOT. ASSOCIATED(section))
165 :
166 10624 : NULLIFY (keyword)
167 :
168 : CALL section_create(section, __LOCATION__, name="KUBO_TRANSPORT", &
169 : description="Finite-volume Kubo-Greenwood transport coefficients from the "// &
170 : "converged Quickstep Hamiltonian, overlap matrix, and atomic geometry. "// &
171 : "For one- and two-dimensional cells, transport is projected onto the "// &
172 : "periodic subspace and normalized by the periodic length or area.", &
173 : n_keywords=8, n_subsections=0, repeats=.FALSE., &
174 21248 : citations=[KuhneHeskeProdan2020])
175 :
176 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
177 : description="Controls the activation of the Kubo transport calculation.", &
178 : default_l_val=.FALSE., &
179 10624 : lone_keyword_l_val=.TRUE.)
180 10624 : CALL section_add_keyword(section, keyword)
181 10624 : CALL keyword_release(keyword)
182 :
183 : CALL keyword_create(keyword, __LOCATION__, name="METHOD", &
184 : description="Transport algorithm. DIAGONALIZATION evaluates the finite-volume "// &
185 : "Kubo-Greenwood expression from the explicit spectrum. TD and CHEBYSHEV are "// &
186 : "reserved for future diagonalization-free implementations.", &
187 : usage="METHOD DIAGONALIZATION", &
188 10624 : n_var=1, type_of_var=char_t, default_c_val="DIAGONALIZATION")
189 10624 : CALL section_add_keyword(section, keyword)
190 10624 : CALL keyword_release(keyword)
191 :
192 : CALL keyword_create(keyword, __LOCATION__, name="TEMPERATURE", &
193 : description="Electronic temperature used in the Fermi operator.", &
194 : usage="TEMPERATURE 1.0", &
195 : default_r_val=cp_unit_to_cp2k(value=1.0_dp, unit_str="K"), &
196 10624 : n_var=1, type_of_var=real_t, unit_str="K")
197 10624 : CALL section_add_keyword(section, keyword)
198 10624 : CALL keyword_release(keyword)
199 :
200 : CALL keyword_create(keyword, __LOCATION__, name="DISSIPATION", &
201 : description="Dissipation/broadening parameter in the finite-temperature "// &
202 : "Kubo formula.", &
203 : usage="DISSIPATION 300.0", &
204 : default_r_val=cp_unit_to_cp2k(value=300.0_dp, unit_str="K"), &
205 10624 : n_var=1, type_of_var=real_t, unit_str="K")
206 10624 : CALL section_add_keyword(section, keyword)
207 10624 : CALL keyword_release(keyword)
208 :
209 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_RANGE", &
210 : description="Absolute chemical-potential range. The default 0 0 uses the "// &
211 : "full eigenvalue range of the finite-volume Hamiltonian.", &
212 : usage="ENERGY_RANGE -0.5 0.5", &
213 : default_r_vals=[0.0_dp, 0.0_dp], n_var=2, type_of_var=real_t, &
214 10624 : unit_str="hartree")
215 10624 : CALL section_add_keyword(section, keyword)
216 10624 : CALL keyword_release(keyword)
217 :
218 : CALL keyword_create(keyword, __LOCATION__, name="NEUTRAL_MU", &
219 : description="Optional fixed neutral chemical potential. If omitted, the "// &
220 : "neutral point is found from the eigenvalue spectrum and total electron count.", &
221 : usage="NEUTRAL_MU 0.245467619658419", &
222 10624 : n_var=1, type_of_var=real_t, unit_str="hartree")
223 10624 : CALL section_add_keyword(section, keyword)
224 10624 : CALL keyword_release(keyword)
225 :
226 : CALL keyword_create(keyword, __LOCATION__, name="N_MU", &
227 : description="Number of chemical-potential grid points.", &
228 : usage="N_MU 200", &
229 10624 : default_i_val=200, n_var=1, type_of_var=integer_t)
230 10624 : CALL section_add_keyword(section, keyword)
231 10624 : CALL keyword_release(keyword)
232 :
233 : CALL keyword_create(keyword, __LOCATION__, name="NEUTRAL_GRID", &
234 : description="Number of grid points used to locate the neutral chemical potential.", &
235 : usage="NEUTRAL_GRID 10000", &
236 10624 : default_i_val=10000, n_var=1, type_of_var=integer_t)
237 10624 : CALL section_add_keyword(section, keyword)
238 10624 : CALL keyword_release(keyword)
239 :
240 10624 : END SUBROUTINE create_kubo_transport_section
241 :
242 : ! **************************************************************************************************
243 : !> \brief creates the input structure used to activate
244 : !> a resonant inelastic xray scattering (RIXS) calculation
245 : ! **************************************************************************************************
246 :
247 10624 : SUBROUTINE create_rixs_section(section)
248 : TYPE(section_type), POINTER :: section
249 : TYPE(section_type), POINTER :: subsection, print_key
250 : TYPE(keyword_type), POINTER :: keyword
251 :
252 10624 : CPASSERT(.NOT. ASSOCIATED(section))
253 :
254 10624 : NULLIFY (keyword, subsection, print_key)
255 :
256 : CALL section_create(section, __LOCATION__, name="RIXS", &
257 : description="Resonant Inelastic Xray Scattering using XAS_TDP and TDDFPT.", &
258 : n_keywords=1, n_subsections=3, repeats=.FALSE., &
259 21248 : citations=[VazdaCruz2021])
260 :
261 : CALL keyword_create(keyword, __LOCATION__, &
262 : name="_SECTION_PARAMETERS_", &
263 : description="Controls the activation of the RIXS procedure", &
264 : default_l_val=.FALSE., &
265 10624 : lone_keyword_l_val=.TRUE.)
266 10624 : CALL section_add_keyword(section, keyword)
267 10624 : CALL keyword_release(keyword)
268 :
269 : CALL keyword_create(keyword, __LOCATION__, name="CORE_STATES", &
270 : description="Number of core excited states to be used in the RIXS "// &
271 : "calculation. Restricting this number reduces computational cost. "// &
272 : "-1 means all available core states will be used.", &
273 10624 : n_var=1, type_of_var=integer_t, default_i_val=-1)
274 10624 : CALL section_add_keyword(section, keyword)
275 10624 : CALL keyword_release(keyword)
276 :
277 : CALL keyword_create(keyword, __LOCATION__, name="VALENCE_STATES", &
278 : description="Number of valence excited states to be used in the RIXS "// &
279 : "calculation. Restricting this number reduces computational cost, but "// &
280 : "removes spectral features corresponding to higher excitations. Should be "// &
281 : "used with care. -1 means all available valence states will be used.", &
282 10624 : n_var=1, type_of_var=integer_t, default_i_val=-1)
283 10624 : CALL section_add_keyword(section, keyword)
284 10624 : CALL keyword_release(keyword)
285 :
286 10624 : CALL create_tddfpt2_section(subsection)
287 10624 : CALL section_add_subsection(section, subsection)
288 10624 : CALL section_release(subsection)
289 :
290 10624 : CALL create_xas_tdp_section(subsection)
291 10624 : CALL section_add_subsection(section, subsection)
292 10624 : CALL section_release(subsection)
293 :
294 : CALL section_create(subsection, __LOCATION__, "PRINT", "Controls the printing of information "// &
295 10624 : "during RIXS calculations", repeats=.FALSE.)
296 :
297 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="SPECTRUM", &
298 : description="Controles the printing of the RIXS spectrum "// &
299 : "in output files", &
300 : print_level=low_print_level, filename="", &
301 10624 : common_iter_levels=3)
302 10624 : CALL section_add_subsection(subsection, print_key)
303 10624 : CALL section_release(print_key)
304 :
305 10624 : CALL section_add_subsection(section, subsection)
306 10624 : CALL section_release(subsection)
307 :
308 10624 : END SUBROUTINE create_rixs_section
309 :
310 : ! **************************************************************************************************
311 : !> \brief creates the input structure used to activate
312 : !> a linear response calculation
313 : !> Available properties : none
314 : !> \param section the section to create
315 : !> \param create_subsections indicates whether or not subsections should be created
316 : !> \param default_set_tdlr default parameters to be used if called from TDDFPT
317 : !> \author MI
318 : ! **************************************************************************************************
319 31872 : SUBROUTINE create_linres_section(section, create_subsections, default_set_tdlr)
320 : TYPE(section_type), POINTER :: section
321 : LOGICAL, INTENT(in) :: create_subsections
322 : LOGICAL, INTENT(IN), OPTIONAL :: default_set_tdlr
323 :
324 : INTEGER :: def_max_iter, def_precond
325 : REAL(KIND=DP) :: def_egap, def_eps, def_eps_filter
326 : TYPE(keyword_type), POINTER :: keyword
327 : TYPE(section_type), POINTER :: print_key, subsection
328 :
329 : CHARACTER(len=256) :: desc
330 :
331 31872 : NULLIFY (keyword, print_key)
332 :
333 31872 : IF (PRESENT(default_set_tdlr)) THEN
334 21248 : def_egap = 0.02_dp
335 21248 : def_eps = 1.0e-10_dp
336 21248 : def_eps_filter = 1.0e-15_dp
337 21248 : def_max_iter = 100
338 21248 : def_precond = ot_precond_full_single_inverse
339 21248 : desc = "Controls the parameters of the LINRES force calculations for excited states."
340 : ELSE
341 10624 : def_egap = 0.2_dp
342 10624 : def_eps = 1.e-6_dp
343 10624 : def_eps_filter = 0.0_dp
344 10624 : def_max_iter = 50
345 10624 : def_precond = ot_precond_none
346 10624 : desc = "The linear response is used to calculate one of the following properties: nmr, epr, raman, ..."
347 : END IF
348 :
349 31872 : CPASSERT(.NOT. ASSOCIATED(section))
350 : CALL section_create(section, __LOCATION__, name="linres", &
351 : description=desc, n_keywords=5, n_subsections=2, repeats=.FALSE., &
352 63744 : citations=[Putrino2000])
353 :
354 : CALL keyword_create(keyword, __LOCATION__, name="EPS", &
355 : description="target accuracy for the convergence of the conjugate gradient.", &
356 31872 : usage="EPS 1.e-6", default_r_val=def_eps)
357 31872 : CALL section_add_keyword(section, keyword)
358 31872 : CALL keyword_release(keyword)
359 :
360 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
361 : description="Filter threshold for response density matrix.", &
362 31872 : usage="EPS_FILTER 1.e-8", default_r_val=def_eps_filter)
363 31872 : CALL section_add_keyword(section, keyword)
364 31872 : CALL keyword_release(keyword)
365 :
366 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
367 : description="Maximum number of conjugate gradient iteration to be performed for one optimization.", &
368 31872 : usage="MAX_ITER 200", default_i_val=def_max_iter)
369 31872 : CALL section_add_keyword(section, keyword)
370 31872 : CALL keyword_release(keyword)
371 :
372 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_EVERY", &
373 : description="Restart the conjugate gradient after the specified number of iterations.", &
374 31872 : usage="RESTART_EVERY 200", default_i_val=50)
375 31872 : CALL section_add_keyword(section, keyword)
376 31872 : CALL keyword_release(keyword)
377 :
378 : CALL keyword_create( &
379 : keyword, __LOCATION__, name="PRECONDITIONER", &
380 : description="Type of preconditioner to be used with all minimization schemes. "// &
381 : "They differ in effectiveness, cost of construction, cost of application. "// &
382 : "Properly preconditioned minimization can be orders of magnitude faster than doing nothing.", &
383 : usage="PRECONDITIONER FULL_ALL", &
384 : default_i_val=def_precond, &
385 : enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "FULL_SINGLE", "FULL_KINETIC", "FULL_S_INVERSE", &
386 : "NONE"), &
387 : enum_desc=s2a("Most effective state selective preconditioner based on diagonalization, "// &
388 : "requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. "// &
389 : "This preconditioner is recommended for almost all systems, except very large systems where "// &
390 : "make_preconditioner would dominate the total computational cost.", &
391 : "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
392 : "but cheaper to construct, "// &
393 : "might be somewhat less robust. Recommended for large systems.", &
394 : "Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply. ", &
395 : "Cholesky inversion of S and T, fast construction, robust, and relatively good, "// &
396 : "use for very large systems.", &
397 : "Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.", &
398 : "skip preconditioning"), &
399 : enum_i_vals=[ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, &
400 31872 : ot_precond_full_kinetic, ot_precond_s_inverse, ot_precond_none])
401 31872 : CALL section_add_keyword(section, keyword)
402 31872 : CALL keyword_release(keyword)
403 :
404 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_GAP", &
405 : description="Energy gap estimate [a.u.] for preconditioning", &
406 : usage="ENERGY_GAP 0.1", &
407 31872 : default_r_val=def_egap)
408 31872 : CALL section_add_keyword(section, keyword)
409 31872 : CALL keyword_release(keyword)
410 :
411 : CALL keyword_create(keyword, __LOCATION__, name="EVERY_N_STEP", &
412 : description="Perform a linear response calculation every N-th step for MD run", &
413 31872 : usage="EVERY_N_STEP 50", default_i_val=1)
414 31872 : CALL section_add_keyword(section, keyword)
415 31872 : CALL keyword_release(keyword)
416 :
417 : CALL keyword_create(keyword, __LOCATION__, name="RESTART", &
418 : description="Restart the response calculation if the restart file exists", &
419 : usage="RESTART", &
420 31872 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
421 31872 : CALL section_add_keyword(section, keyword)
422 31872 : CALL keyword_release(keyword)
423 :
424 : CALL keyword_create(keyword, __LOCATION__, name="WFN_RESTART_FILE_NAME", &
425 : variants=["RESTART_FILE_NAME"], &
426 : description="Root of the file names where to read the response functions from "// &
427 : "which to restart the calculation of the linear response", &
428 : usage="WFN_RESTART_FILE_NAME <FILENAME>", &
429 63744 : type_of_var=lchar_t)
430 31872 : CALL section_add_keyword(section, keyword)
431 31872 : CALL keyword_release(keyword)
432 :
433 31872 : IF (create_subsections) THEN
434 10624 : NULLIFY (subsection)
435 :
436 10624 : CALL create_localize_section(subsection)
437 10624 : CALL section_add_subsection(section, subsection)
438 10624 : CALL section_release(subsection)
439 :
440 10624 : CALL create_current_section(subsection)
441 10624 : CALL section_add_subsection(section, subsection)
442 10624 : CALL section_release(subsection)
443 :
444 10624 : CALL create_nmr_section(subsection)
445 10624 : CALL section_add_subsection(section, subsection)
446 10624 : CALL section_release(subsection)
447 :
448 10624 : CALL create_spin_spin_section(subsection)
449 10624 : CALL section_add_subsection(section, subsection)
450 10624 : CALL section_release(subsection)
451 :
452 10624 : CALL create_epr_section(subsection)
453 10624 : CALL section_add_subsection(section, subsection)
454 10624 : CALL section_release(subsection)
455 :
456 10624 : CALL create_polarizability_section(subsection)
457 10624 : CALL section_add_subsection(section, subsection)
458 10624 : CALL section_release(subsection)
459 :
460 10624 : CALL create_dcdr_section(subsection)
461 10624 : CALL section_add_subsection(section, subsection)
462 10624 : CALL section_release(subsection)
463 :
464 10624 : CALL create_vcd_section(subsection)
465 10624 : CALL section_add_subsection(section, subsection)
466 10624 : CALL section_release(subsection)
467 :
468 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
469 : description="printing of information during the linear response calculation", &
470 10624 : repeats=.FALSE.)
471 :
472 : CALL cp_print_key_section_create( &
473 : print_key, __LOCATION__, "program_run_info", &
474 : description="Controls the printing of basic iteration information during the LINRES calculation", &
475 10624 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
476 10624 : CALL section_add_subsection(subsection, print_key)
477 10624 : CALL section_release(print_key)
478 :
479 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
480 : description="Controls the dumping of restart file of the response wavefunction. "// &
481 : "For each set of response functions, i.e. for each perturbation, "// &
482 : "one different restart file is dumped. These restart files should be "// &
483 : "employed only to restart the same type of LINRES calculation, "// &
484 : "i.e. with the same perturbation.", &
485 : print_level=low_print_level, common_iter_levels=3, each_iter_names=s2a("ITER"), &
486 10624 : add_last=add_last_numeric, each_iter_values=[3], filename="")
487 10624 : CALL section_add_subsection(subsection, print_key)
488 10624 : CALL section_release(print_key)
489 :
490 10624 : CALL section_add_subsection(section, subsection)
491 10624 : CALL section_release(subsection)
492 :
493 : END IF
494 :
495 31872 : END SUBROUTINE create_linres_section
496 :
497 : ! **************************************************************************************************
498 : !> \brief creates the input structure used to activate
499 : !> calculation of position perturbation DFPT
500 : !> \param section ...
501 : !> \author Sandra Luber, Edward Ditler
502 : ! **************************************************************************************************
503 10624 : SUBROUTINE create_dcdr_section(section)
504 :
505 : TYPE(section_type), POINTER :: section
506 :
507 : LOGICAL :: failure
508 : TYPE(keyword_type), POINTER :: keyword
509 : TYPE(section_type), POINTER :: print_key, subsection
510 :
511 10624 : failure = .FALSE.
512 10624 : NULLIFY (keyword, print_key, subsection)
513 :
514 10624 : CPASSERT(.NOT. ASSOCIATED(section))
515 :
516 : IF (.NOT. failure) THEN
517 : CALL section_create(section, __LOCATION__, name="DCDR", &
518 : description="Compute analytical gradients the dipole moments.", &
519 10624 : n_keywords=50, n_subsections=1, repeats=.FALSE.)
520 :
521 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
522 : description="Controls the activation of the APT calculation. "// &
523 : "Analytical derivatives are not available for functionals that depend on "// &
524 : "the kinetic energy density; use APT_FD for these functionals.", &
525 : usage="&DCDR T", &
526 : default_l_val=.FALSE., &
527 10624 : lone_keyword_l_val=.TRUE.)
528 10624 : CALL section_add_keyword(section, keyword)
529 10624 : CALL keyword_release(keyword)
530 :
531 : CALL keyword_create(keyword, __LOCATION__, name="LIST_OF_ATOMS", &
532 : description="Specifies a list of atoms.", &
533 : usage="LIST_OF_ATOMS {integer} {integer} .. {integer}", repeats=.TRUE., &
534 10624 : n_var=-1, type_of_var=integer_t)
535 10624 : CALL section_add_keyword(section, keyword)
536 10624 : CALL keyword_release(keyword)
537 :
538 : CALL keyword_create(keyword, __LOCATION__, name="DISTRIBUTED_ORIGIN", &
539 : variants=["DO_GAUGE"], &
540 : description="Use the distributed origin (DO) gauge?", &
541 : usage="DISTRIBUTED_ORIGIN T", &
542 21248 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
543 10624 : CALL section_add_keyword(section, keyword)
544 10624 : CALL keyword_release(keyword)
545 :
546 : CALL keyword_create(keyword, __LOCATION__, name="ORBITAL_CENTER", &
547 : description="The orbital center.", &
548 : usage="ORBITAL_CENTER WANNIER", &
549 : default_i_val=current_orb_center_wannier, &
550 : enum_c_vals=s2a("WANNIER", "COMMON", "ATOM", "BOX"), &
551 : enum_desc=s2a("Use the Wannier centers.", &
552 : "Use a common center (works only for an isolate molecule).", &
553 : "Use the atoms as center.", &
554 : "Boxing."), &
555 : enum_i_vals=[current_orb_center_wannier, current_orb_center_common, &
556 10624 : current_orb_center_atom, current_orb_center_box])
557 10624 : CALL section_add_keyword(section, keyword)
558 10624 : CALL keyword_release(keyword)
559 :
560 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE", &
561 : description="Gauge origin of the velocity gauge factor.", &
562 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
563 : enum_desc=s2a("Use Center of Mass", &
564 : "Use Center of Atomic Charges", &
565 : "Use User-defined Point", &
566 : "Use Origin of Coordinate System"), &
567 : enum_i_vals=[use_mom_ref_com, &
568 : use_mom_ref_coac, &
569 : use_mom_ref_user, &
570 : use_mom_ref_zero], &
571 10624 : default_i_val=use_mom_ref_zero)
572 10624 : CALL section_add_keyword(section, keyword)
573 10624 : CALL keyword_release(keyword)
574 :
575 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT", &
576 : description="User-defined reference point of the velocity gauge factor.", &
577 : usage="REFERENCE_POINT x y z", &
578 10624 : repeats=.FALSE., n_var=3, type_of_var=real_t, unit_str='bohr')
579 10624 : CALL section_add_keyword(section, keyword)
580 10624 : CALL keyword_release(keyword)
581 :
582 : CALL keyword_create(keyword, __LOCATION__, name="Z_MATRIX_METHOD", &
583 : description="Use Z_matrix method to solve the response equation", &
584 : usage="Z_MATRIX_METHOD T", &
585 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
586 10624 : CALL section_add_keyword(section, keyword)
587 10624 : CALL keyword_release(keyword)
588 :
589 : CALL keyword_create(keyword, __LOCATION__, name="APT_FD", &
590 : description="Use numerical differentiation to compute the APT, "// &
591 : "switches off the calculation of dcdr analytical derivatives. "// &
592 : "Requires RUN_TYPE = ENERGY_FORCE or MD.", &
593 : usage="APT_FD T", &
594 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
595 10624 : CALL section_add_keyword(section, keyword)
596 10624 : CALL keyword_release(keyword)
597 :
598 : CALL keyword_create(keyword, __LOCATION__, name="APT_FD_DE", &
599 : description="Electric field strength (atomic units) to use for finite differences", &
600 : repeats=.FALSE., &
601 : n_var=1, &
602 : type_of_var=real_t, &
603 : default_r_val=0.0003_dp, &
604 10624 : usage="APT_FD_DE 1.0E-4")
605 10624 : CALL section_add_keyword(section, keyword)
606 10624 : CALL keyword_release(keyword)
607 :
608 : CALL keyword_create(keyword, __LOCATION__, name="APT_FD_METHOD", &
609 : description="Numerical differentiation method", &
610 : usage="APT_FD_METHOD FD", &
611 : default_i_val=1, &
612 : !enum_c_vals=s2a("FD", "2PNT"), &
613 : enum_c_vals=s2a("2PNT"), &
614 : !enum_desc=s2a("Forward differences.", &
615 : ! "Symmetric two-point differences."), &
616 : enum_desc=s2a("Symmetric two-point differences."), &
617 : !enum_i_vals=(/0, 1/))
618 10624 : enum_i_vals=[1])
619 10624 : CALL section_add_keyword(section, keyword)
620 10624 : CALL keyword_release(keyword)
621 :
622 10624 : NULLIFY (subsection)
623 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
624 : description="print results of the magnetic dipole moment calculation", &
625 10624 : repeats=.FALSE.)
626 :
627 : CALL cp_print_key_section_create(print_key, __LOCATION__, "APT", &
628 : description="Controls the printing of the electric dipole gradient", &
629 10624 : print_level=low_print_level, add_last=add_last_numeric, filename="")
630 10624 : CALL section_add_subsection(subsection, print_key)
631 10624 : CALL section_release(print_key)
632 :
633 10624 : CALL section_add_subsection(section, subsection)
634 10624 : CALL section_release(subsection)
635 :
636 10624 : NULLIFY (subsection)
637 10624 : CALL create_interp_section(subsection)
638 10624 : CALL section_add_subsection(section, subsection)
639 10624 : CALL section_release(subsection)
640 :
641 : END IF
642 :
643 10624 : END SUBROUTINE create_dcdr_section
644 :
645 : ! **************************************************************************************************
646 : !> \brief creates the input structure used to activate
647 : !> calculation of VCD spectra using DFPT
648 : !> \param section ...
649 : !> \author Sandra Luber, Tomas Zimmermann, Edward Ditler
650 : ! **************************************************************************************************
651 10624 : SUBROUTINE create_vcd_section(section)
652 :
653 : TYPE(section_type), POINTER :: section
654 :
655 : TYPE(keyword_type), POINTER :: keyword
656 : TYPE(section_type), POINTER :: print_key, subsection
657 :
658 10624 : NULLIFY (keyword, print_key, subsection)
659 :
660 10624 : CPASSERT(.NOT. ASSOCIATED(section))
661 :
662 : CALL section_create(section, __LOCATION__, name="VCD", &
663 : description="Carry out a VCD calculation.", &
664 10624 : n_keywords=50, n_subsections=1, repeats=.FALSE.)
665 :
666 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
667 : description="controls the activation of the APT/AAT calculation", &
668 : usage="&VCD T", &
669 : default_l_val=.FALSE., &
670 10624 : lone_keyword_l_val=.TRUE.)
671 10624 : CALL section_add_keyword(section, keyword)
672 10624 : CALL keyword_release(keyword)
673 :
674 : CALL keyword_create(keyword, __LOCATION__, name="LIST_OF_ATOMS", &
675 : description="Specifies a list of atoms.", &
676 : usage="LIST_OF_ATOMS {integer} {integer} .. {integer}", repeats=.TRUE., &
677 10624 : n_var=-1, type_of_var=integer_t)
678 10624 : CALL section_add_keyword(section, keyword)
679 10624 : CALL keyword_release(keyword)
680 :
681 : CALL keyword_create(keyword, __LOCATION__, name="DISTRIBUTED_ORIGIN", &
682 : variants=["DO_GAUGE"], &
683 : description="Use the distributed origin (DO) gauge?", &
684 : usage="DISTRIBUTED_ORIGIN T", &
685 21248 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
686 10624 : CALL section_add_keyword(section, keyword)
687 10624 : CALL keyword_release(keyword)
688 :
689 : CALL keyword_create(keyword, __LOCATION__, name="ORIGIN_DEPENDENT_MFP", &
690 : description="Use the origin dependent MFP operator.", &
691 : usage="ORIGIN_DEPENDENT_MFP T", &
692 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
693 10624 : CALL section_add_keyword(section, keyword)
694 10624 : CALL keyword_release(keyword)
695 :
696 : CALL keyword_create(keyword, __LOCATION__, name="ORBITAL_CENTER", &
697 : description="The orbital center.", &
698 : usage="ORBITAL_CENTER WANNIER", &
699 : default_i_val=current_orb_center_wannier, &
700 : enum_c_vals=s2a("WANNIER", "COMMON", "ATOM", "BOX"), &
701 : enum_desc=s2a("Use the Wannier centers.", &
702 : "Use a common center (works only for an isolate molecule).", &
703 : "Use the atoms as center.", &
704 : "Boxing."), &
705 : enum_i_vals=[current_orb_center_wannier, current_orb_center_common, &
706 10624 : current_orb_center_atom, current_orb_center_box])
707 10624 : CALL section_add_keyword(section, keyword)
708 10624 : CALL keyword_release(keyword)
709 :
710 : ! The origin of the magnetic dipole operator (r - MAGNETIC_ORIGIN) x momentum
711 : CALL keyword_create(keyword, __LOCATION__, name="MAGNETIC_ORIGIN", &
712 : description="Gauge origin of the magnetic dipole operator.", &
713 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
714 : enum_desc=s2a("Use Center of Mass", &
715 : "Use Center of Atomic Charges", &
716 : "Use User-defined Point", &
717 : "Use Origin of Coordinate System"), &
718 : enum_i_vals=[use_mom_ref_com, &
719 : use_mom_ref_coac, &
720 : use_mom_ref_user, &
721 : use_mom_ref_zero], &
722 10624 : default_i_val=use_mom_ref_zero)
723 10624 : CALL section_add_keyword(section, keyword)
724 10624 : CALL keyword_release(keyword)
725 :
726 : CALL keyword_create(keyword, __LOCATION__, name="MAGNETIC_ORIGIN_REFERENCE", &
727 : description="User-defined reference point of the magnetic dipole operator.", &
728 : usage="MAGNETIC_ORIGIN_REFERENCE x y z", &
729 10624 : repeats=.FALSE., n_var=3, type_of_var=real_t, unit_str='bohr')
730 10624 : CALL section_add_keyword(section, keyword)
731 10624 : CALL keyword_release(keyword)
732 :
733 : ! The origin of the coordinate system
734 : CALL keyword_create(keyword, __LOCATION__, name="SPATIAL_ORIGIN", &
735 : description="Gauge origin of the velocity gauge factor/spatial origin.", &
736 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
737 : enum_desc=s2a("Use Center of Mass", &
738 : "Use Center of Atomic Charges", &
739 : "Use User-defined Point", &
740 : "Use Origin of Coordinate System"), &
741 : enum_i_vals=[use_mom_ref_com, &
742 : use_mom_ref_coac, &
743 : use_mom_ref_user, &
744 : use_mom_ref_zero], &
745 10624 : default_i_val=use_mom_ref_zero)
746 10624 : CALL section_add_keyword(section, keyword)
747 10624 : CALL keyword_release(keyword)
748 :
749 : CALL keyword_create(keyword, __LOCATION__, name="SPATIAL_ORIGIN_REFERENCE", &
750 : description="User-defined reference point of the velocity gauge factor/spatial origin.", &
751 : usage="SPATIAL_ORIGIN_REFERENCE x y z", &
752 10624 : repeats=.FALSE., n_var=3, type_of_var=real_t, unit_str='bohr')
753 10624 : CALL section_add_keyword(section, keyword)
754 10624 : CALL keyword_release(keyword)
755 :
756 10624 : NULLIFY (subsection)
757 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
758 : description="print results of the magnetic dipole moment calculation", &
759 10624 : repeats=.FALSE.)
760 :
761 : CALL cp_print_key_section_create(print_key, __LOCATION__, "VCD", &
762 : description="Controls the printing of the APTs and AATs", &
763 10624 : print_level=low_print_level, add_last=add_last_numeric, filename="")
764 10624 : CALL section_add_subsection(subsection, print_key)
765 10624 : CALL section_release(print_key)
766 :
767 10624 : CALL section_add_subsection(section, subsection)
768 10624 : CALL section_release(subsection)
769 :
770 10624 : NULLIFY (subsection)
771 10624 : CALL create_interp_section(subsection)
772 10624 : CALL section_add_subsection(section, subsection)
773 10624 : CALL section_release(subsection)
774 :
775 10624 : END SUBROUTINE create_vcd_section
776 :
777 : ! **************************************************************************************************
778 : !> \brief creates the input structure used to activate
779 : !> calculation of induced current DFPT
780 : !> Available properties : none
781 : !> \param section the section to create
782 : !> \author MI/VW
783 : ! **************************************************************************************************
784 10624 : SUBROUTINE create_current_section(section)
785 : TYPE(section_type), POINTER :: section
786 :
787 : TYPE(keyword_type), POINTER :: keyword
788 : TYPE(section_type), POINTER :: print_key, subsection
789 :
790 10624 : NULLIFY (keyword, print_key, subsection)
791 :
792 10624 : CPASSERT(.NOT. ASSOCIATED(section))
793 : CALL section_create(section, __LOCATION__, name="current", &
794 : description="The induced current density is calculated by DFPT.", &
795 : n_keywords=4, n_subsections=1, repeats=.FALSE., &
796 31872 : citations=[Sebastiani2001, Weber2009])
797 :
798 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
799 : description="controls the activation of the induced current calculation", &
800 : usage="&CURRENT T", &
801 : default_l_val=.FALSE., &
802 10624 : lone_keyword_l_val=.TRUE.)
803 10624 : CALL section_add_keyword(section, keyword)
804 10624 : CALL keyword_release(keyword)
805 :
806 : CALL keyword_create(keyword, __LOCATION__, name="GAUGE", &
807 : description="The gauge used to compute the induced current within GAPW.", &
808 : usage="GAUGE R", &
809 : default_i_val=current_gauge_r_and_step_func, &
810 : enum_c_vals=s2a("R", "R_AND_STEP_FUNCTION", "ATOM"), &
811 : enum_desc=s2a("Position gauge (doesnt work well).", &
812 : "Position and step function for the soft and the local parts, respectively.", &
813 : "Atoms."), &
814 10624 : enum_i_vals=[current_gauge_r, current_gauge_r_and_step_func, current_gauge_atom])
815 10624 : CALL section_add_keyword(section, keyword)
816 10624 : CALL keyword_release(keyword)
817 :
818 : CALL keyword_create(keyword, __LOCATION__, name="GAUGE_ATOM_RADIUS", &
819 : description="Build the gauge=atom using only the atoms within this radius.", &
820 : usage="GAUGE_ATOM_RADIUS 10.0", &
821 : type_of_var=real_t, &
822 : default_r_val=cp_unit_to_cp2k(value=4.0_dp, unit_str="angstrom"), &
823 10624 : unit_str="angstrom")
824 10624 : CALL section_add_keyword(section, keyword)
825 10624 : CALL keyword_release(keyword)
826 :
827 : CALL keyword_create(keyword, __LOCATION__, name="USE_OLD_GAUGE_ATOM", &
828 : description="Use the old way to compute the gauge.", &
829 : usage="USE_OLD_GAUGE_ATOM T", &
830 10624 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
831 10624 : CALL section_add_keyword(section, keyword)
832 10624 : CALL keyword_release(keyword)
833 :
834 : CALL keyword_create(keyword, __LOCATION__, name="ORBITAL_CENTER", &
835 : description="The orbital center.", &
836 : usage="ORBITAL_CENTER WANNIER", &
837 : default_i_val=current_orb_center_wannier, &
838 : enum_c_vals=s2a("WANNIER", "COMMON", "ATOM", "BOX"), &
839 : enum_desc=s2a("Use the Wannier centers.", &
840 : "Use a common center (works only for an isolate molecule).", &
841 : "Use the atoms as center.", &
842 : "Boxing."), &
843 : enum_i_vals=[current_orb_center_wannier, current_orb_center_common, &
844 10624 : current_orb_center_atom, current_orb_center_box])
845 10624 : CALL section_add_keyword(section, keyword)
846 10624 : CALL keyword_release(keyword)
847 :
848 : CALL keyword_create(keyword, __LOCATION__, name="COMMON_CENTER", &
849 : description="The common center ", usage="COMMON_CENTER 0.0 1.0 0.0", &
850 : n_var=3, default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp], type_of_var=real_t, &
851 10624 : unit_str="angstrom")
852 10624 : CALL section_add_keyword(section, keyword)
853 10624 : CALL keyword_release(keyword)
854 :
855 : CALL keyword_create(keyword, __LOCATION__, name="NBOX", &
856 : description="How many boxes along each directions ", usage="NBOX 6 6 5", &
857 10624 : n_var=3, default_i_vals=[4, 4, 4], type_of_var=integer_t)
858 10624 : CALL section_add_keyword(section, keyword)
859 10624 : CALL keyword_release(keyword)
860 :
861 : CALL keyword_create(keyword, __LOCATION__, name="CHI_PBC", &
862 : description="Calculate the succeptibility correction to the shift with PBC", &
863 : usage="CHI_PBC T", &
864 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
865 10624 : CALL section_add_keyword(section, keyword)
866 10624 : CALL keyword_release(keyword)
867 :
868 : CALL keyword_create(keyword, __LOCATION__, name="FORCE_NO_FULL", &
869 : description="Avoid the calculation of the state dependent perturbation term, "// &
870 : "even if the orbital centers are set at Wannier centers or at Atom centers", &
871 : usage="FORCE_NO_FULL T", &
872 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
873 10624 : CALL section_add_keyword(section, keyword)
874 10624 : CALL keyword_release(keyword)
875 :
876 : CALL keyword_create(keyword, __LOCATION__, name="SELECTED_STATES_ON_ATOM_LIST", &
877 : description="Indexes of the atoms for selecting"// &
878 : " the states to be used for the response calculations.", &
879 : usage="SELECTED_STATES_ON_ATOM_LIST 1 2 10", &
880 10624 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
881 10624 : CALL section_add_keyword(section, keyword)
882 10624 : CALL keyword_release(keyword)
883 :
884 : CALL keyword_create(keyword, __LOCATION__, name="SELECTED_STATES_ATOM_RADIUS", &
885 : description="Select all the states included in the given radius around each atoms "// &
886 : "in SELECTED_STATES_ON_ATOM_LIST.", &
887 : usage="SELECTED_STATES_ATOM_RADIUS 2.0", &
888 : type_of_var=real_t, &
889 : default_r_val=cp_unit_to_cp2k(value=4.0_dp, unit_str="angstrom"), &
890 10624 : unit_str="angstrom")
891 10624 : CALL section_add_keyword(section, keyword)
892 10624 : CALL keyword_release(keyword)
893 :
894 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_CURRENT", &
895 : description="Restart the induced current density calculation"// &
896 : " from a previous run (not working yet).", &
897 : usage="RESTART_CURRENT", default_l_val=.FALSE., &
898 10624 : lone_keyword_l_val=.TRUE.)
899 10624 : CALL section_add_keyword(section, keyword)
900 10624 : CALL keyword_release(keyword)
901 :
902 10624 : NULLIFY (subsection)
903 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
904 : description="print results of induced current density calculation", &
905 10624 : repeats=.FALSE.)
906 :
907 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CURRENT_CUBES", &
908 : description="Controls the printing of the induced current density (not working yet).", &
909 10624 : print_level=high_print_level, add_last=add_last_numeric, filename="")
910 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
911 : description="The stride (X,Y,Z) used to write the cube file "// &
912 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
913 : " 1 number valid for all components (not working yet).", &
914 10624 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
915 10624 : CALL section_add_keyword(print_key, keyword)
916 10624 : CALL keyword_release(keyword)
917 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
918 : description="append the cube files when they already exist", &
919 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
920 10624 : CALL section_add_keyword(print_key, keyword)
921 10624 : CALL keyword_release(keyword)
922 :
923 10624 : CALL section_add_subsection(subsection, print_key)
924 10624 : CALL section_release(print_key)
925 :
926 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESPONSE_FUNCTION_CUBES", &
927 : description="Controls the printing of the response functions (not working yet).", &
928 10624 : print_level=high_print_level, add_last=add_last_numeric, filename="")
929 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
930 : description="The stride (X,Y,Z) used to write the cube file "// &
931 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
932 : " 1 number valid for all components (not working yet).", &
933 10624 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
934 10624 : CALL section_add_keyword(print_key, keyword)
935 10624 : CALL keyword_release(keyword)
936 :
937 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LU_BOUNDS", &
938 : variants=["CUBES_LU"], &
939 : description="The lower and upper index of the states to be printed as cube (not working yet).", &
940 : usage="CUBES_LU_BOUNDS integer integer", &
941 21248 : n_var=2, default_i_vals=[0, -2], type_of_var=integer_t)
942 10624 : CALL section_add_keyword(print_key, keyword)
943 10624 : CALL keyword_release(keyword)
944 :
945 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LIST", &
946 : description="Indexes of the states to be printed as cube files "// &
947 : "This keyword can be repeated several times "// &
948 : "(useful if you have to specify many indexes) (not working yet).", &
949 : usage="CUBES_LIST 1 2", &
950 10624 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
951 10624 : CALL section_add_keyword(print_key, keyword)
952 10624 : CALL keyword_release(keyword)
953 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
954 : description="append the cube files when they already exist", &
955 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
956 10624 : CALL section_add_keyword(print_key, keyword)
957 10624 : CALL keyword_release(keyword)
958 :
959 10624 : CALL section_add_subsection(subsection, print_key)
960 10624 : CALL section_release(print_key)
961 :
962 10624 : CALL section_add_subsection(section, subsection)
963 10624 : CALL section_release(subsection)
964 :
965 10624 : NULLIFY (subsection)
966 10624 : CALL create_interp_section(subsection)
967 10624 : CALL section_add_subsection(section, subsection)
968 10624 : CALL section_release(subsection)
969 :
970 10624 : END SUBROUTINE create_current_section
971 :
972 : ! **************************************************************************************************
973 : !> \brief creates the input structure used to activate
974 : !> calculation of NMR chemical shift using
975 : !> the induced current obtained from DFPT
976 : !> Available properties : none
977 : !> \param section the section to create
978 : !> \author MI/VW
979 : ! **************************************************************************************************
980 10624 : SUBROUTINE create_nmr_section(section)
981 : TYPE(section_type), POINTER :: section
982 :
983 : TYPE(keyword_type), POINTER :: keyword
984 : TYPE(section_type), POINTER :: print_key, subsection
985 :
986 10624 : NULLIFY (keyword, print_key, subsection)
987 :
988 10624 : CPASSERT(.NOT. ASSOCIATED(section))
989 : CALL section_create(section, __LOCATION__, name="nmr", &
990 : description="The chemical shift is calculated by DFPT.", &
991 : n_keywords=5, n_subsections=1, repeats=.FALSE., &
992 21248 : citations=[Weber2009])
993 :
994 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
995 : description="controls the activation of the nmr calculation", &
996 : usage="&NMR T", &
997 : default_l_val=.FALSE., &
998 10624 : lone_keyword_l_val=.TRUE.)
999 10624 : CALL section_add_keyword(section, keyword)
1000 10624 : CALL keyword_release(keyword)
1001 :
1002 : CALL keyword_create(keyword, __LOCATION__, name="INTERPOLATE_SHIFT", &
1003 : description="Calculate the soft part of the chemical shift by interpolation ", &
1004 : usage="INTERPOLATE_SHIFT T", &
1005 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1006 10624 : CALL section_add_keyword(section, keyword)
1007 10624 : CALL keyword_release(keyword)
1008 :
1009 : CALL keyword_create(keyword, __LOCATION__, name="NICS", &
1010 : description="Calculate the chemical shift in a set of points"// &
1011 : " given from an external file", usage="NICS", &
1012 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1013 10624 : CALL section_add_keyword(section, keyword)
1014 10624 : CALL keyword_release(keyword)
1015 :
1016 : CALL keyword_create(keyword, __LOCATION__, name="NICS_FILE_NAME", &
1017 : description="Name of the file with the NICS points coordinates", &
1018 : usage="NICS_FILE_NAME nics_file", &
1019 10624 : default_lc_val="nics_file")
1020 10624 : CALL section_add_keyword(section, keyword)
1021 10624 : CALL keyword_release(keyword)
1022 :
1023 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_NMR", &
1024 : description="Restart the NMR calculation from a previous run (NOT WORKING YET)", &
1025 : usage="RESTART_NMR", default_l_val=.FALSE., &
1026 10624 : lone_keyword_l_val=.TRUE.)
1027 10624 : CALL section_add_keyword(section, keyword)
1028 10624 : CALL keyword_release(keyword)
1029 :
1030 : CALL keyword_create(keyword, __LOCATION__, name="SHIFT_GAPW_RADIUS", &
1031 : description="While computing the local part of the shift (GAPW), "// &
1032 : "the integration is restricted to nuclei that are within this radius.", &
1033 : usage="SHIFT_GAPW_RADIUS 20.0", &
1034 : type_of_var=real_t, &
1035 : default_r_val=cp_unit_to_cp2k(value=60.0_dp, unit_str="angstrom"), &
1036 10624 : unit_str="angstrom")
1037 10624 : CALL section_add_keyword(section, keyword)
1038 10624 : CALL keyword_release(keyword)
1039 :
1040 10624 : NULLIFY (subsection)
1041 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
1042 : description="print results of nmr calculation", &
1043 10624 : repeats=.FALSE.)
1044 :
1045 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESPONSE_FUNCTION_CUBES", &
1046 : description="Controls the printing of the response functions ", &
1047 10624 : print_level=high_print_level, add_last=add_last_numeric, filename="")
1048 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1049 : description="The stride (X,Y,Z) used to write the cube file "// &
1050 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1051 : " 1 number valid for all components.", &
1052 10624 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1053 10624 : CALL section_add_keyword(print_key, keyword)
1054 10624 : CALL keyword_release(keyword)
1055 :
1056 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LU_BOUNDS", &
1057 : variants=["CUBES_LU"], &
1058 : description="The lower and upper index of the states to be printed as cube", &
1059 : usage="CUBES_LU_BOUNDS integer integer", &
1060 21248 : n_var=2, default_i_vals=[0, -2], type_of_var=integer_t)
1061 10624 : CALL section_add_keyword(print_key, keyword)
1062 10624 : CALL keyword_release(keyword)
1063 :
1064 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LIST", &
1065 : description="Indexes of the states to be printed as cube files "// &
1066 : "This keyword can be repeated several times "// &
1067 : "(useful if you have to specify many indexes).", &
1068 : usage="CUBES_LIST 1 2", &
1069 10624 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1070 10624 : CALL section_add_keyword(print_key, keyword)
1071 10624 : CALL keyword_release(keyword)
1072 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1073 : description="append the cube files when they already exist", &
1074 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1075 10624 : CALL section_add_keyword(print_key, keyword)
1076 10624 : CALL keyword_release(keyword)
1077 :
1078 10624 : CALL section_add_subsection(subsection, print_key)
1079 10624 : CALL section_release(print_key)
1080 :
1081 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CHI_TENSOR", &
1082 : description="Controls the printing of susceptibility", &
1083 10624 : print_level=high_print_level, add_last=add_last_numeric, filename="")
1084 10624 : CALL section_add_subsection(subsection, print_key)
1085 10624 : CALL section_release(print_key)
1086 :
1087 : CALL cp_print_key_section_create(print_key, __LOCATION__, "SHIELDING_TENSOR", &
1088 : description="Controls the printing of the chemical shift", &
1089 10624 : print_level=low_print_level, add_last=add_last_numeric, filename="")
1090 :
1091 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS_LU_BOUNDS", &
1092 : variants=["ATOMS_LU"], &
1093 : description="The lower and upper atomic index for which the tensor is printed", &
1094 : usage="ATOMS_LU_BOUNDS integer integer", &
1095 21248 : n_var=2, default_i_vals=[0, -2], type_of_var=integer_t)
1096 10624 : CALL section_add_keyword(print_key, keyword)
1097 10624 : CALL keyword_release(keyword)
1098 :
1099 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS_LIST", &
1100 : description="list of atoms for which the shift is printed into a file ", &
1101 : usage="ATOMS_LIST 1 2", n_var=-1, &
1102 10624 : type_of_var=integer_t, repeats=.TRUE.)
1103 10624 : CALL section_add_keyword(print_key, keyword)
1104 10624 : CALL keyword_release(keyword)
1105 :
1106 10624 : CALL section_add_subsection(subsection, print_key)
1107 10624 : CALL section_release(print_key)
1108 :
1109 10624 : CALL section_add_subsection(section, subsection)
1110 10624 : CALL section_release(subsection)
1111 :
1112 10624 : NULLIFY (subsection)
1113 10624 : CALL create_interp_section(subsection)
1114 10624 : CALL section_add_subsection(section, subsection)
1115 10624 : CALL section_release(subsection)
1116 :
1117 10624 : END SUBROUTINE create_nmr_section
1118 :
1119 : ! **************************************************************************************************
1120 : !> \brief creates the input structure used to activate
1121 : !> calculation of NMR spin-spin coupling (implementation not operating)
1122 : !> Available properties : none
1123 : !> \param section the section to create
1124 : !> \author VW
1125 : ! **************************************************************************************************
1126 10624 : SUBROUTINE create_spin_spin_section(section)
1127 : TYPE(section_type), POINTER :: section
1128 :
1129 : TYPE(keyword_type), POINTER :: keyword
1130 : TYPE(section_type), POINTER :: print_key, subsection
1131 :
1132 10624 : NULLIFY (keyword, print_key, subsection)
1133 :
1134 10624 : CPASSERT(.NOT. ASSOCIATED(section))
1135 : CALL section_create(section, __LOCATION__, name="spinspin", &
1136 : description="Compute indirect spin-spin coupling constants.", &
1137 10624 : n_keywords=5, n_subsections=1, repeats=.FALSE.)
1138 :
1139 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1140 : description="controls the activation of the nmr calculation", &
1141 : usage="&SPINSPIN T", &
1142 : default_l_val=.FALSE., &
1143 10624 : lone_keyword_l_val=.TRUE.)
1144 10624 : CALL section_add_keyword(section, keyword)
1145 10624 : CALL keyword_release(keyword)
1146 :
1147 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_SPINSPIN", &
1148 : description="Restart the spin-spin calculation from a previous run (NOT WORKING YET)", &
1149 : usage="RESTART_SPINSPIN", default_l_val=.FALSE., &
1150 10624 : lone_keyword_l_val=.TRUE.)
1151 10624 : CALL section_add_keyword(section, keyword)
1152 10624 : CALL keyword_release(keyword)
1153 :
1154 : CALL keyword_create(keyword, __LOCATION__, name="ISSC_ON_ATOM_LIST", &
1155 : description="Atoms for which the issc is computed.", &
1156 : usage="ISSC_ON_ATOM_LIST 1 2 10", &
1157 10624 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1158 10624 : CALL section_add_keyword(section, keyword)
1159 10624 : CALL keyword_release(keyword)
1160 :
1161 : CALL keyword_create(keyword, __LOCATION__, name="DO_FC", &
1162 : description="Compute the Fermi contact contribution", &
1163 : usage="DO_FC F", &
1164 10624 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1165 10624 : CALL section_add_keyword(section, keyword)
1166 10624 : CALL keyword_release(keyword)
1167 :
1168 : CALL keyword_create(keyword, __LOCATION__, name="DO_SD", &
1169 : description="Compute the spin-dipolar contribution", &
1170 : usage="DO_SD F", &
1171 10624 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1172 10624 : CALL section_add_keyword(section, keyword)
1173 10624 : CALL keyword_release(keyword)
1174 :
1175 : CALL keyword_create(keyword, __LOCATION__, name="DO_PSO", &
1176 : description="Compute the paramagnetic spin-orbit contribution", &
1177 : usage="DO_PSO F", &
1178 10624 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1179 10624 : CALL section_add_keyword(section, keyword)
1180 10624 : CALL keyword_release(keyword)
1181 :
1182 : CALL keyword_create(keyword, __LOCATION__, name="DO_DSO", &
1183 : description="Compute the diamagnetic spin-orbit contribution (NOT YET IMPLEMENTED)", &
1184 : usage="DO_DSO F", &
1185 10624 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1186 10624 : CALL section_add_keyword(section, keyword)
1187 10624 : CALL keyword_release(keyword)
1188 :
1189 10624 : NULLIFY (subsection)
1190 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
1191 : description="print results of the indirect spin-spin calculation", &
1192 10624 : repeats=.FALSE.)
1193 :
1194 : CALL cp_print_key_section_create(print_key, __LOCATION__, "K_MATRIX", &
1195 : description="Controls the printing of the indirect spin-spin matrix", &
1196 10624 : print_level=low_print_level, add_last=add_last_numeric, filename="")
1197 :
1198 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS_LIST", &
1199 : description="list of atoms for which the indirect spin-spin is printed into a file ", &
1200 : usage="ATOMS_LIST 1 2", n_var=-1, &
1201 10624 : type_of_var=integer_t, repeats=.TRUE.)
1202 10624 : CALL section_add_keyword(print_key, keyword)
1203 10624 : CALL keyword_release(keyword)
1204 :
1205 10624 : CALL section_add_subsection(subsection, print_key)
1206 10624 : CALL section_release(print_key)
1207 :
1208 10624 : CALL section_add_subsection(section, subsection)
1209 10624 : CALL section_release(subsection)
1210 :
1211 10624 : NULLIFY (subsection)
1212 10624 : CALL create_interp_section(subsection)
1213 10624 : CALL section_add_subsection(section, subsection)
1214 10624 : CALL section_release(subsection)
1215 :
1216 10624 : END SUBROUTINE create_spin_spin_section
1217 :
1218 : ! **************************************************************************************************
1219 : !> \brief creates the input structure used to activate
1220 : !> calculation of EPR using
1221 : !> the induced current obtained from DFPT
1222 : !> Available properties : none
1223 : !> \param section the section to create
1224 : !> \author VW
1225 : ! **************************************************************************************************
1226 10624 : SUBROUTINE create_epr_section(section)
1227 : TYPE(section_type), POINTER :: section
1228 :
1229 : TYPE(keyword_type), POINTER :: keyword
1230 : TYPE(section_type), POINTER :: print_key, subsection, subsubsection
1231 :
1232 10624 : NULLIFY (keyword, print_key, subsection, subsubsection)
1233 :
1234 10624 : CPASSERT(.NOT. ASSOCIATED(section))
1235 : CALL section_create(section, __LOCATION__, name="EPR", &
1236 : description="The g tensor is calculated by DFPT ", &
1237 : n_keywords=5, n_subsections=1, repeats=.FALSE., &
1238 21248 : citations=[Weber2009])
1239 :
1240 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1241 : description="controls the activation of the epr calculation", &
1242 : usage="&EPR T", &
1243 : default_l_val=.FALSE., &
1244 10624 : lone_keyword_l_val=.TRUE.)
1245 10624 : CALL section_add_keyword(section, keyword)
1246 10624 : CALL keyword_release(keyword)
1247 :
1248 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_EPR", &
1249 : description="Restart the EPR calculation from a previous run (NOT WORKING)", &
1250 : usage="RESTART_EPR", default_l_val=.FALSE., &
1251 10624 : lone_keyword_l_val=.TRUE.)
1252 10624 : CALL section_add_keyword(section, keyword)
1253 10624 : CALL keyword_release(keyword)
1254 :
1255 10624 : NULLIFY (subsection)
1256 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
1257 : description="print results of epr calculation", &
1258 10624 : repeats=.FALSE.)
1259 :
1260 : CALL cp_print_key_section_create(print_key, __LOCATION__, "NABLAVKS_CUBES", &
1261 : description="Controls the printing of the components of nabla v_ks ", &
1262 10624 : print_level=high_print_level, add_last=add_last_numeric, filename="")
1263 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1264 : description="The stride (X,Y,Z) used to write the cube file "// &
1265 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1266 : " 1 number valid for all components.", &
1267 10624 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1268 10624 : CALL section_add_keyword(print_key, keyword)
1269 10624 : CALL keyword_release(keyword)
1270 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1271 : description="append the cube files when they already exist", &
1272 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1273 10624 : CALL section_add_keyword(print_key, keyword)
1274 10624 : CALL keyword_release(keyword)
1275 :
1276 10624 : CALL section_add_subsection(subsection, print_key)
1277 10624 : CALL section_release(print_key)
1278 :
1279 : CALL cp_print_key_section_create(print_key, __LOCATION__, "G_TENSOR", &
1280 : description="Controls the printing of the g tensor", &
1281 10624 : print_level=high_print_level, add_last=add_last_numeric, filename="")
1282 10624 : CALL create_xc_section(subsubsection)
1283 10624 : CALL section_add_subsection(print_key, subsubsection)
1284 10624 : CALL section_release(subsubsection)
1285 :
1286 : CALL keyword_create(keyword, __LOCATION__, name="GAPW_MAX_ALPHA", &
1287 : description="Maximum alpha of GTH potentials allowed on the soft grids ", &
1288 10624 : usage="GAPW_MAX_ALPHA real", default_r_val=5.0_dp)
1289 10624 : CALL section_add_keyword(print_key, keyword)
1290 10624 : CALL keyword_release(keyword)
1291 :
1292 : CALL keyword_create(keyword, __LOCATION__, name="SOO_RHO_HARD", &
1293 : description="Whether or not to include the atomic parts of the density "// &
1294 : "in the SOO part of the g tensor", usage="SOO_RHO_HARD", &
1295 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1296 10624 : CALL section_add_keyword(print_key, keyword)
1297 10624 : CALL keyword_release(keyword)
1298 :
1299 10624 : CALL section_add_subsection(subsection, print_key)
1300 10624 : CALL section_release(print_key)
1301 :
1302 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESPONSE_FUNCTION_CUBES", &
1303 : description="Controls the printing of the response functions ", &
1304 10624 : print_level=high_print_level, add_last=add_last_numeric, filename="")
1305 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1306 : description="The stride (X,Y,Z) used to write the cube file "// &
1307 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1308 : " 1 number valid for all components.", &
1309 10624 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1310 10624 : CALL section_add_keyword(print_key, keyword)
1311 10624 : CALL keyword_release(keyword)
1312 :
1313 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LU_BOUNDS", &
1314 : variants=["CUBES_LU"], &
1315 : description="The lower and upper index of the states to be printed as cube", &
1316 : usage="CUBES_LU_BOUNDS integer integer", &
1317 21248 : n_var=2, default_i_vals=[0, -2], type_of_var=integer_t)
1318 10624 : CALL section_add_keyword(print_key, keyword)
1319 10624 : CALL keyword_release(keyword)
1320 :
1321 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LIST", &
1322 : description="Indexes of the states to be printed as cube files "// &
1323 : "This keyword can be repeated several times "// &
1324 : "(useful if you have to specify many indexes).", &
1325 : usage="CUBES_LIST 1 2", &
1326 10624 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1327 10624 : CALL section_add_keyword(print_key, keyword)
1328 10624 : CALL keyword_release(keyword)
1329 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1330 : description="append the cube files when they already exist", &
1331 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1332 10624 : CALL section_add_keyword(print_key, keyword)
1333 10624 : CALL keyword_release(keyword)
1334 :
1335 10624 : CALL section_add_subsection(subsection, print_key)
1336 10624 : CALL section_release(print_key)
1337 :
1338 10624 : CALL section_add_subsection(section, subsection)
1339 10624 : CALL section_release(subsection)
1340 :
1341 10624 : NULLIFY (subsection)
1342 10624 : CALL create_interp_section(subsection)
1343 10624 : CALL section_add_subsection(section, subsection)
1344 10624 : CALL section_release(subsection)
1345 :
1346 10624 : END SUBROUTINE create_epr_section
1347 :
1348 : ! **************************************************************************************************
1349 : !> \brief creates the input structure used to activate
1350 : !> calculation of polarizability tensor DFPT
1351 : !> Available properties : none
1352 : !> \param section the section to create
1353 : !> \author SL
1354 : ! **************************************************************************************************
1355 10624 : SUBROUTINE create_polarizability_section(section)
1356 :
1357 : TYPE(section_type), POINTER :: section
1358 :
1359 : TYPE(keyword_type), POINTER :: keyword
1360 : TYPE(section_type), POINTER :: print_key, subsection
1361 :
1362 10624 : NULLIFY (keyword, print_key, subsection)
1363 :
1364 10624 : CPASSERT(.NOT. ASSOCIATED(section))
1365 : CALL section_create(section, __LOCATION__, name="POLAR", &
1366 : description="Compute polarizabilities.", &
1367 : n_keywords=5, n_subsections=1, repeats=.FALSE., &
1368 21248 : citations=[Putrino2002])
1369 :
1370 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1371 : description="controls the activation of the polarizability calculation", &
1372 : usage="&POLAR T", &
1373 : default_l_val=.FALSE., &
1374 10624 : lone_keyword_l_val=.TRUE.)
1375 10624 : CALL section_add_keyword(section, keyword)
1376 10624 : CALL keyword_release(keyword)
1377 :
1378 : CALL keyword_create(keyword, __LOCATION__, name="DO_RAMAN", &
1379 : description="Compute the electric-dipole--electric-dipole polarizability", &
1380 : usage="DO_RAMAN F", &
1381 : citations=[Luber2014], &
1382 21248 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1383 10624 : CALL section_add_keyword(section, keyword)
1384 10624 : CALL keyword_release(keyword)
1385 :
1386 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC_DIPOLE_OPERATOR", &
1387 : description="Type of dipole operator: Berry phase(T) or Local(F)", &
1388 : usage="PERIODIC_DIPOLE_OPERATOR T", &
1389 10624 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1390 10624 : CALL section_add_keyword(section, keyword)
1391 10624 : CALL keyword_release(keyword)
1392 :
1393 10624 : NULLIFY (subsection)
1394 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
1395 : description="print results of the polarizability calculation", &
1396 10624 : repeats=.FALSE.)
1397 :
1398 : CALL cp_print_key_section_create(print_key, __LOCATION__, "POLAR_MATRIX", &
1399 : description="Controls the printing of the polarizabilities", &
1400 10624 : print_level=low_print_level, add_last=add_last_numeric, filename="")
1401 :
1402 10624 : CALL section_add_subsection(subsection, print_key)
1403 10624 : CALL section_release(print_key)
1404 10624 : CALL section_add_subsection(section, subsection)
1405 10624 : CALL section_release(subsection)
1406 :
1407 10624 : NULLIFY (subsection)
1408 10624 : CALL create_interp_section(subsection)
1409 10624 : CALL section_add_subsection(section, subsection)
1410 10624 : CALL section_release(subsection)
1411 :
1412 10624 : END SUBROUTINE create_polarizability_section
1413 :
1414 : ! **************************************************************************************************
1415 : !> \brief creates the section for electron transfer coupling
1416 : !> \param section ...
1417 : !> \author fschiff
1418 : ! **************************************************************************************************
1419 10624 : SUBROUTINE create_et_coupling_section(section)
1420 : TYPE(section_type), POINTER :: section
1421 :
1422 : TYPE(keyword_type), POINTER :: keyword
1423 : TYPE(section_type), POINTER :: print_key, subsection
1424 :
1425 10624 : NULLIFY (keyword)
1426 10624 : CPASSERT(.NOT. ASSOCIATED(section))
1427 : CALL section_create(section, __LOCATION__, name="ET_COUPLING", &
1428 : description="specifies the two constraints/restraints for extracting ET coupling elements", &
1429 31872 : n_keywords=1, n_subsections=4, repeats=.FALSE., citations=[Kondov2007, Futera2017])
1430 :
1431 10624 : NULLIFY (subsection)
1432 10624 : CALL create_ddapc_restraint_section(subsection, "DDAPC_RESTRAINT_A")
1433 10624 : CALL section_add_subsection(section, subsection)
1434 10624 : CALL section_release(subsection)
1435 :
1436 10624 : NULLIFY (subsection)
1437 10624 : CALL create_ddapc_restraint_section(subsection, "DDAPC_RESTRAINT_B")
1438 10624 : CALL section_add_subsection(section, subsection)
1439 10624 : CALL section_release(subsection)
1440 :
1441 10624 : NULLIFY (subsection)
1442 10624 : CALL create_projection(subsection, "PROJECTION")
1443 10624 : CALL section_add_subsection(section, subsection)
1444 10624 : CALL section_release(subsection)
1445 :
1446 : CALL keyword_create(keyword, __LOCATION__, name="TYPE_OF_CONSTRAINT", &
1447 : description="Specifies the type of constraint", &
1448 : usage="TYPE_OF_CONSTRAINT DDAPC", &
1449 : enum_c_vals=s2a("NONE", "DDAPC"), &
1450 : enum_i_vals=[do_no_et, do_et_ddapc], &
1451 : enum_desc=s2a("NONE", "DDAPC Constraint"), &
1452 10624 : default_i_val=do_no_et)
1453 10624 : CALL section_add_keyword(section, keyword)
1454 10624 : CALL keyword_release(keyword)
1455 :
1456 10624 : NULLIFY (print_key)
1457 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
1458 : description="Controls the printing basic info about the method", &
1459 10624 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1460 10624 : CALL section_add_subsection(section, print_key)
1461 10624 : CALL section_release(print_key)
1462 :
1463 10624 : END SUBROUTINE create_et_coupling_section
1464 :
1465 : ! **************************************************************************************************
1466 : !> \brief defines input sections for specification of Hilbert space partitioning
1467 : !> in projection-operator approach of electronic coupling calulation
1468 : !> \param section pointer to the section data structure
1469 : !> \param section_name name of the projection section
1470 : !> \author Z. Futera (02.2017)
1471 : ! **************************************************************************************************
1472 10624 : SUBROUTINE create_projection(section, section_name)
1473 :
1474 : ! Routine arguments
1475 : TYPE(section_type), POINTER :: section
1476 : CHARACTER(len=*), INTENT(in) :: section_name
1477 :
1478 : TYPE(keyword_type), POINTER :: keyword
1479 : TYPE(section_type), POINTER :: print_key, section_block, section_print
1480 :
1481 : ! Routine name for dubug purposes
1482 :
1483 : ! Sanity check
1484 0 : CPASSERT(.NOT. ASSOCIATED(section))
1485 :
1486 : ! Initialization
1487 10624 : NULLIFY (keyword)
1488 10624 : NULLIFY (print_key)
1489 10624 : NULLIFY (section_block)
1490 10624 : NULLIFY (section_print)
1491 :
1492 : ! Input-file section definition
1493 : CALL section_create(section, __LOCATION__, name=TRIM(ADJUSTL(section_name)), &
1494 : description="Projection-operator approach fo ET coupling calculation", &
1495 10624 : n_keywords=0, n_subsections=2, repeats=.FALSE.)
1496 :
1497 : ! Subsection #0: Log printing
1498 : CALL cp_print_key_section_create(print_key, __LOCATION__, 'PROGRAM_RUN_INFO', &
1499 : description="Controls printing of data and informations to log file", &
1500 10624 : print_level=low_print_level, filename="__STD_OUT__")
1501 10624 : CALL section_add_subsection(section, print_key)
1502 10624 : CALL section_release(print_key)
1503 :
1504 : ! Subsection #1: Atomic blocks
1505 : CALL section_create(section_block, __LOCATION__, name='BLOCK', &
1506 : description="Part of the system (donor, acceptor, bridge,...)", &
1507 10624 : n_keywords=2, n_subsections=1, repeats=.TRUE.)
1508 10624 : CALL section_add_subsection(section, section_block)
1509 :
1510 : ! S#1 - Keyword #1: Atom IDs defining a Hilbert space block
1511 : CALL keyword_create(keyword, __LOCATION__, name='ATOMS', &
1512 : description="Array of atom IDs in the system part", &
1513 : usage="ATOMS {integer} {integer} .. {integer}", &
1514 10624 : n_var=-1, type_of_var=integer_t, repeats=.FALSE.)
1515 10624 : CALL section_add_keyword(section_block, keyword)
1516 10624 : CALL keyword_release(keyword)
1517 :
1518 : ! S#1 - Keyword #1: Atom IDs defining a Hilbert space block
1519 : CALL keyword_create(keyword, __LOCATION__, name='NELECTRON', &
1520 : description="Number of electrons expected in the system part", &
1521 10624 : usage="NELECTRON {integer}", default_i_val=0)
1522 10624 : CALL section_add_keyword(section_block, keyword)
1523 10624 : CALL keyword_release(keyword)
1524 :
1525 : ! S#1 - Subsection #1: Printing setting
1526 : CALL section_create(section_print, __LOCATION__, name='PRINT', &
1527 : description="Possible printing options in ET system part", &
1528 10624 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
1529 10624 : CALL section_add_subsection(section_block, section_print)
1530 :
1531 : ! S#1 - S#1 - Keyword #1: MO coefficient on specific atom
1532 : CALL keyword_create(keyword, __LOCATION__, name='MO_COEFF_ATOM', &
1533 : description="Print out MO coeffiecients on given atom", &
1534 : usage="MO_COEFF_ATOM {integer} {integer} .. {integer}", &
1535 10624 : type_of_var=integer_t, n_var=-1, repeats=.TRUE.)
1536 10624 : CALL section_add_keyword(section_print, keyword)
1537 10624 : CALL keyword_release(keyword)
1538 :
1539 : ! S#1 - S#1 - Keyword #1: MO coefficient of specific state
1540 : CALL keyword_create(keyword, __LOCATION__, name='MO_COEFF_ATOM_STATE', &
1541 : description="Print out MO coeffiecients of specific state", &
1542 : usage="MO_COEFF_ATOM_STATE {integer} {integer} .. {integer}", &
1543 10624 : type_of_var=integer_t, n_var=-1, repeats=.TRUE.)
1544 10624 : CALL section_add_keyword(section_print, keyword)
1545 10624 : CALL keyword_release(keyword)
1546 :
1547 : ! S#1 - S#1 - Subsection #1: Saving MOs to CUBE files
1548 : CALL cp_print_key_section_create(print_key, __LOCATION__, 'MO_CUBES', &
1549 : description="Controls saving of MO cube files", &
1550 10624 : print_level=high_print_level, filename="")
1551 :
1552 : ! S#1 - S#1 - S#1 - Keyword #1: Stride
1553 : CALL keyword_create(keyword, __LOCATION__, name='STRIDE', &
1554 : description="The stride (X,Y,Z) used to write the cube file", &
1555 : usage="STRIDE {integer} {integer} {integer}", n_var=-1, &
1556 10624 : default_i_vals=[2, 2, 2], type_of_var=integer_t)
1557 10624 : CALL section_add_keyword(print_key, keyword)
1558 10624 : CALL keyword_release(keyword)
1559 :
1560 : ! S#1 - S#1 - S#1 - Keyword #2: List of MO IDs
1561 : CALL keyword_create(keyword, __LOCATION__, name='MO_LIST', &
1562 : description="Indices of molecular orbitals to save", &
1563 : usage="MO_LIST {integer} {integer} .. {integer}", &
1564 10624 : type_of_var=integer_t, n_var=-1, repeats=.TRUE.)
1565 10624 : CALL section_add_keyword(print_key, keyword)
1566 10624 : CALL keyword_release(keyword)
1567 :
1568 : ! S#1 - S#1 - S#1 - Keyword #2: Number of unoccupied states
1569 : CALL keyword_create(keyword, __LOCATION__, name='NLUMO', &
1570 : description="Number of unoccupied molecular orbitals to save", &
1571 10624 : usage="NLUMO {integer}", default_i_val=1)
1572 10624 : CALL section_add_keyword(print_key, keyword)
1573 10624 : CALL keyword_release(keyword)
1574 :
1575 : ! S#1 - S#1 - S#1 - Keyword #3: Number of occupied states
1576 : CALL keyword_create(keyword, __LOCATION__, name='NHOMO', &
1577 : description="Number of occupied molecular orbitals to save", &
1578 10624 : usage="NHOMO {integer}", default_i_val=1)
1579 10624 : CALL section_add_keyword(print_key, keyword)
1580 10624 : CALL keyword_release(keyword)
1581 :
1582 10624 : CALL section_add_subsection(section_print, print_key)
1583 10624 : CALL section_release(print_key)
1584 :
1585 : ! S#1 - S#1 - Clean
1586 10624 : CALL section_release(section_print)
1587 :
1588 : ! S#1 - Clean
1589 10624 : CALL section_release(section_block)
1590 :
1591 : ! S#1 - Subsection #1: Printing setting
1592 : CALL section_create(section_print, __LOCATION__, name='PRINT', &
1593 : description="Possible printing options in ET", &
1594 10624 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
1595 10624 : CALL section_add_subsection(section, section_print)
1596 :
1597 : ! Print couplings
1598 : CALL cp_print_key_section_create(print_key, __LOCATION__, 'COUPLINGS', &
1599 : description="Controls printing couplings onto file", &
1600 10624 : print_level=low_print_level, filename="")
1601 :
1602 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1603 : description="append the files when they already exist", &
1604 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1605 10624 : CALL section_add_keyword(print_key, keyword)
1606 10624 : CALL keyword_release(keyword)
1607 :
1608 10624 : CALL section_add_subsection(section_print, print_key)
1609 10624 : CALL section_release(print_key)
1610 :
1611 10624 : CALL section_release(section_print)
1612 :
1613 10624 : END SUBROUTINE create_projection
1614 :
1615 : ! **************************************************************************************************
1616 : !> \brief creates an input section for tddfpt calculation
1617 : !> \param section section to create
1618 : !> \par History
1619 : !> * 05.2016 forked from create_tddfpt_section [Sergey Chulkov]
1620 : !> * 08.2016 moved from module input_cp2k_dft [Sergey Chulkov]
1621 : ! **************************************************************************************************
1622 21248 : SUBROUTINE create_tddfpt2_section(section)
1623 : TYPE(section_type), POINTER :: section
1624 :
1625 : TYPE(keyword_type), POINTER :: keyword
1626 : TYPE(section_type), POINTER :: print_key, subsection
1627 :
1628 21248 : CPASSERT(.NOT. ASSOCIATED(section))
1629 : CALL section_create(section, __LOCATION__, name="TDDFPT", &
1630 : description="Controls time-dependent density functional perturbation theory "// &
1631 : "(TDDFPT) calculations for electronic excitations and related properties.", &
1632 : n_keywords=14, n_subsections=4, repeats=.FALSE., &
1633 84992 : citations=[Iannuzzi2005, Hanasaki2025, Hernandez2025])
1634 :
1635 21248 : NULLIFY (keyword, print_key, subsection)
1636 :
1637 : CALL keyword_create(keyword, __LOCATION__, &
1638 : name="_SECTION_PARAMETERS_", &
1639 : description="Activates the TDDFPT procedure.", &
1640 : default_l_val=.FALSE., &
1641 21248 : lone_keyword_l_val=.TRUE.)
1642 21248 : CALL section_add_keyword(section, keyword)
1643 21248 : CALL keyword_release(keyword)
1644 :
1645 : ! Integer
1646 : CALL keyword_create(keyword, __LOCATION__, name="NSTATES", &
1647 : description="Number of excited states to converge.", &
1648 : n_var=1, type_of_var=integer_t, &
1649 21248 : default_i_val=1)
1650 21248 : CALL section_add_keyword(section, keyword)
1651 21248 : CALL keyword_release(keyword)
1652 :
1653 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1654 : description="Maximal number of iterations to be performed.", &
1655 : n_var=1, type_of_var=integer_t, &
1656 21248 : default_i_val=50)
1657 21248 : CALL section_add_keyword(section, keyword)
1658 21248 : CALL keyword_release(keyword)
1659 :
1660 : CALL keyword_create(keyword, __LOCATION__, name="MAX_KV", &
1661 : description="Maximal number of Krylov space vectors. "// &
1662 : "Davidson iterations will be restarted upon reaching this limit.", &
1663 : n_var=1, type_of_var=integer_t, &
1664 21248 : default_i_val=5000)
1665 21248 : CALL section_add_keyword(section, keyword)
1666 21248 : CALL keyword_release(keyword)
1667 :
1668 : CALL keyword_create(keyword, __LOCATION__, name="NLUMO", &
1669 : description="Number of unoccupied orbitals to consider. "// &
1670 : "Default is to use all unoccupied orbitals (-1).", &
1671 : n_var=1, type_of_var=integer_t, &
1672 21248 : default_i_val=-1)
1673 21248 : CALL section_add_keyword(section, keyword)
1674 21248 : CALL keyword_release(keyword)
1675 :
1676 : CALL keyword_create(keyword, __LOCATION__, name="NPROC_STATE", &
1677 : description="Number of MPI processes to be used per excited state. "// &
1678 : "Default is to use all MPI processes (0).", &
1679 : n_var=1, type_of_var=integer_t, &
1680 21248 : default_i_val=0)
1681 21248 : CALL section_add_keyword(section, keyword)
1682 21248 : CALL keyword_release(keyword)
1683 :
1684 : ! kernel type
1685 : CALL keyword_create(keyword, __LOCATION__, name="KERNEL", &
1686 : description="Options to compute the kernel", &
1687 : usage="KERNEL FULL", &
1688 : enum_c_vals=s2a("FULL", "sTDA", "NONE"), &
1689 : enum_i_vals=[tddfpt_kernel_full, tddfpt_kernel_stda, tddfpt_kernel_none], &
1690 21248 : default_i_val=tddfpt_kernel_full)
1691 21248 : CALL section_add_keyword(section, keyword)
1692 21248 : CALL keyword_release(keyword)
1693 :
1694 : ! spin-flip TDDFPT options
1695 : CALL keyword_create(keyword, __LOCATION__, name="SPINFLIP", &
1696 : description="Selects the type of spin-flip TDDFPT kernel", &
1697 : usage="SPINFLIP NONCOLLINEAR", &
1698 : enum_c_vals=s2a("NONE", "COLLINEAR", "NONCOLLINEAR"), &
1699 : enum_i_vals=[no_sf_tddfpt, tddfpt_sf_col, tddfpt_sf_noncol], &
1700 : enum_desc=s2a("Only molecular orbital energy differences are considered", &
1701 : "MO energy diferences and Fock exchange contributions are "// &
1702 : "considered", &
1703 : "MO energy differences, Fock exchange and "// &
1704 : "Noncollinear local exchange-correlation "// &
1705 : "kernel are considered"), &
1706 42496 : default_i_val=no_sf_tddfpt, citations=[Hernandez2025])
1707 21248 : CALL section_add_keyword(section, keyword)
1708 21248 : CALL keyword_release(keyword)
1709 :
1710 : CALL keyword_create(keyword, __LOCATION__, name="OE_CORR", &
1711 : description="Orbital energy correction potential.", &
1712 : enum_c_vals=s2a("NONE", "LB94", "GLLB", "SAOP", "SHIFT"), &
1713 : enum_i_vals=[oe_none, oe_lb, oe_gllb, oe_saop, oe_shift], &
1714 : enum_desc=s2a("No orbital correction scheme is used", &
1715 : "van Leeuwen and Baerends. PRA, 49:2421, 1994", &
1716 : "Gritsenko, van Leeuwen, van Lenthe, Baerends. PRA, 51:1944, 1995", &
1717 : "Gritsenko, Schipper, Baerends. Chem. Phys. Lett., 302:199, 1999", &
1718 : "Constant shift of virtual and/or open-shell orbitals"), &
1719 21248 : default_i_val=oe_none)
1720 21248 : CALL section_add_keyword(section, keyword)
1721 21248 : CALL keyword_release(keyword)
1722 :
1723 : ! SHIFTS
1724 : CALL keyword_create(keyword, __LOCATION__, name="EV_SHIFT", &
1725 : variants=s2a("VIRTUAL_SHIFT"), &
1726 : description="Constant shift of virtual state eigenvalues.", &
1727 : usage="EV_SHIFT 0.500", &
1728 : n_var=1, type_of_var=real_t, &
1729 : unit_str="eV", &
1730 21248 : default_r_val=0.0_dp)
1731 21248 : CALL section_add_keyword(section, keyword)
1732 21248 : CALL keyword_release(keyword)
1733 : !
1734 : CALL keyword_create(keyword, __LOCATION__, name="EOS_SHIFT", &
1735 : variants=s2a("OPEN_SHELL_SHIFT"), &
1736 : description="Constant shift of open shell eigenvalues.", &
1737 : usage="EOS_SHIFT 0.200", &
1738 : n_var=1, type_of_var=real_t, &
1739 : unit_str="eV", &
1740 21248 : default_r_val=0.0_dp)
1741 21248 : CALL section_add_keyword(section, keyword)
1742 21248 : CALL keyword_release(keyword)
1743 :
1744 : ! Real
1745 : CALL keyword_create(keyword, __LOCATION__, name="CONVERGENCE", &
1746 : description="Target accuracy for excited state energies.", &
1747 : n_var=1, type_of_var=real_t, unit_str="hartree", &
1748 21248 : default_r_val=1.0e-5_dp)
1749 21248 : CALL section_add_keyword(section, keyword)
1750 21248 : CALL keyword_release(keyword)
1751 :
1752 : CALL keyword_create(keyword, __LOCATION__, name="MIN_AMPLITUDE", &
1753 : description="The smallest excitation amplitude to print.", &
1754 : n_var=1, type_of_var=real_t, &
1755 21248 : default_r_val=5.0e-2_dp)
1756 21248 : CALL section_add_keyword(section, keyword)
1757 21248 : CALL keyword_release(keyword)
1758 :
1759 : CALL keyword_create(keyword, __LOCATION__, name="ORTHOGONAL_EPS", &
1760 : description="The largest possible overlap between the ground state and "// &
1761 : "orthogonalised excited state wave-functions. Davidson iterations "// &
1762 : "will be restarted when the overlap goes beyond this threshold in "// &
1763 : "order to prevent numerical instability.", &
1764 : n_var=1, type_of_var=real_t, &
1765 21248 : default_r_val=1.0e-4_dp)
1766 21248 : CALL section_add_keyword(section, keyword)
1767 21248 : CALL keyword_release(keyword)
1768 :
1769 : ! Logical
1770 : CALL keyword_create(keyword, __LOCATION__, name="RESTART", &
1771 : description="Restart the TDDFPT calculation if a restart file exists", &
1772 : n_var=1, type_of_var=logical_t, &
1773 21248 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1774 21248 : CALL section_add_keyword(section, keyword)
1775 21248 : CALL keyword_release(keyword)
1776 :
1777 : CALL keyword_create(keyword, __LOCATION__, name="RKS_TRIPLETS", &
1778 : description="Compute triplet excited states using spin-unpolarised molecular orbitals.", &
1779 : n_var=1, type_of_var=logical_t, &
1780 21248 : default_l_val=.FALSE.)
1781 21248 : CALL section_add_keyword(section, keyword)
1782 21248 : CALL keyword_release(keyword)
1783 :
1784 : CALL keyword_create(keyword, __LOCATION__, name="ADMM_KERNEL_XC_CORRECTION", &
1785 : description="Use/Ignore ADMM correction xc functional for TD kernel. "// &
1786 : "XC correction functional is defined in ground state XC section.", &
1787 : n_var=1, type_of_var=logical_t, &
1788 21248 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1789 21248 : CALL section_add_keyword(section, keyword)
1790 21248 : CALL keyword_release(keyword)
1791 :
1792 : CALL keyword_create(keyword, __LOCATION__, name="ADMM_KERNEL_CORRECTION_SYMMETRIC", &
1793 : description="ADMM correction functional in kernel is applied symmetrically. "// &
1794 : "Original implementation is using a non-symmetric formula.", &
1795 : n_var=1, type_of_var=logical_t, &
1796 21248 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1797 21248 : CALL section_add_keyword(section, keyword)
1798 21248 : CALL keyword_release(keyword)
1799 :
1800 : CALL keyword_create(keyword, __LOCATION__, name="DO_LRIGPW", &
1801 : description="Local resolution of identity for Coulomb contribution.", &
1802 : n_var=1, type_of_var=logical_t, &
1803 21248 : default_l_val=.FALSE.)
1804 21248 : CALL section_add_keyword(section, keyword)
1805 21248 : CALL keyword_release(keyword)
1806 :
1807 : CALL keyword_create(keyword, __LOCATION__, name="AUTO_BASIS", &
1808 : description="Specify type and size of automatically generated auxiliary "// &
1809 : "(RI) basis sets. Exactly two arguments are required for this option. "// &
1810 : "The first argument of basis type should be one of the following: "// &
1811 : "`P_LRI_AUX`. The second argument of basis size should be one of the "// &
1812 : "following: `SMALL`, `MEDIUM`, `LARGE`, or `HUGE`. The default is not "// &
1813 : "using any of these basis sets, requested by `AUTO_BASIS X X` (exactly "// &
1814 : "as written here).", &
1815 : usage="AUTO_BASIS {basis_type} {basis_size}", &
1816 63744 : type_of_var=char_t, repeats=.TRUE., n_var=-1, default_c_vals=["X", "X"])
1817 21248 : CALL section_add_keyword(section, keyword)
1818 21248 : CALL keyword_release(keyword)
1819 :
1820 : CALL keyword_create(keyword, __LOCATION__, name="DO_SMEARING", &
1821 : description="Implying smeared occupation. ", &
1822 : n_var=1, type_of_var=logical_t, &
1823 21248 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1824 21248 : CALL section_add_keyword(section, keyword)
1825 21248 : CALL keyword_release(keyword)
1826 :
1827 : CALL keyword_create(keyword, __LOCATION__, name="EXCITON_DESCRIPTORS", &
1828 : description="Compute exciton descriptors. "// &
1829 : "Details given in Manual section about Bethe Salpeter equation.", &
1830 : n_var=1, type_of_var=logical_t, &
1831 21248 : default_l_val=.FALSE.)
1832 21248 : CALL section_add_keyword(section, keyword)
1833 21248 : CALL keyword_release(keyword)
1834 :
1835 : CALL keyword_create(keyword, __LOCATION__, name="DIRECTIONAL_EXCITON_DESCRIPTORS", &
1836 : description="Print cartesian components of exciton descriptors.", &
1837 : n_var=1, type_of_var=logical_t, &
1838 21248 : default_l_val=.FALSE.)
1839 21248 : CALL section_add_keyword(section, keyword)
1840 21248 : CALL keyword_release(keyword)
1841 :
1842 : ! Strings
1843 : CALL keyword_create(keyword, __LOCATION__, name="WFN_RESTART_FILE_NAME", &
1844 : variants=["RESTART_FILE_NAME"], &
1845 : description="Name of the wave function restart file, may include a path."// &
1846 : " If no file is specified, the default is to open the file as generated by"// &
1847 : " the wave function restart print key.", &
1848 : usage="WFN_RESTART_FILE_NAME <FILENAME>", &
1849 42496 : type_of_var=lchar_t)
1850 21248 : CALL section_add_keyword(section, keyword)
1851 21248 : CALL keyword_release(keyword)
1852 :
1853 : ! DIPOLE subsection
1854 : CALL section_create(subsection, __LOCATION__, name="DIPOLE_MOMENTS", &
1855 : description="Parameters to compute oscillator strengths in the dipole approximation.", &
1856 21248 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
1857 :
1858 : CALL keyword_create(keyword, __LOCATION__, name="DIPOLE_FORM", &
1859 : description="Form of dipole transition integrals.", &
1860 : enum_c_vals=s2a("BERRY", "LENGTH", "VELOCITY", "VELOCITY_OLD", &
1861 : "SCF_MOMENT"), &
1862 : enum_desc=s2a("Based on Berry phase formula (valid for fully periodic molecular systems only)", &
1863 : "Length form ⟨ i | r | j ⟩ (valid for non-periodic molecular systems only)", &
1864 : "Velocity form ⟨ i | d/dr | j ⟩", &
1865 : "Old velocity form ⟨ i | d/dr | j ⟩", &
1866 : "SCF molecular-orbital moment form for k-point TDDFPT"), &
1867 : enum_i_vals=[tddfpt_dipole_berry, tddfpt_dipole_length, &
1868 : tddfpt_dipole_velocity, tddfpt_dipole_velocity_old, &
1869 : tddfpt_dipole_scf_moment], &
1870 21248 : default_i_val=tddfpt_dipole_velocity)
1871 21248 : CALL section_add_keyword(subsection, keyword)
1872 21248 : CALL keyword_release(keyword)
1873 :
1874 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE", &
1875 : description="Reference point to calculate electric "// &
1876 : "dipole moments using the dipole integrals in the length form.", &
1877 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1878 : enum_desc=s2a("Use Center of Mass", &
1879 : "Use Center of Atomic Charges", &
1880 : "Use User-defined Point", &
1881 : "Use Origin of Coordinate System"), &
1882 : enum_i_vals=[use_mom_ref_com, &
1883 : use_mom_ref_coac, &
1884 : use_mom_ref_user, &
1885 : use_mom_ref_zero], &
1886 21248 : default_i_val=use_mom_ref_com)
1887 21248 : CALL section_add_keyword(subsection, keyword)
1888 21248 : CALL keyword_release(keyword)
1889 :
1890 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT", &
1891 : description="User-defined reference point.", &
1892 : usage="REFERENCE_POINT x y z", &
1893 21248 : repeats=.FALSE., n_var=3, type_of_var=real_t, unit_str='bohr')
1894 21248 : CALL section_add_keyword(subsection, keyword)
1895 21248 : CALL keyword_release(keyword)
1896 :
1897 21248 : CALL section_add_subsection(section, subsection)
1898 21248 : CALL section_release(subsection)
1899 :
1900 : ! SOC functional
1901 :
1902 : CALL section_create(subsection, __LOCATION__, name="SOC", &
1903 : description="Is jet to be implemented", &
1904 21248 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
1905 :
1906 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1907 : variants=s2a("EPS_FILTER_MATRIX"), &
1908 : description="The threshold used for sparse matrix operations", &
1909 : usage="EPS_FILTER {real}", &
1910 : type_of_var=real_t, &
1911 21248 : default_r_val=1.0E-10_dp)
1912 21248 : CALL section_add_keyword(subsection, keyword)
1913 21248 : CALL keyword_release(keyword)
1914 :
1915 : CALL keyword_create(keyword, __LOCATION__, name="GRID", &
1916 : variants=["ATOMIC_GRID"], &
1917 : description="Specification of the atomic angular and radial grids for "// &
1918 : "a atomic kind. This keyword must be repeated for all kinds! "// &
1919 : "Usage: GRID < LEBEDEV_GRID > < RADIAL_GRID >", &
1920 : usage="GRID {string} {integer} {integer}", &
1921 42496 : n_var=3, type_of_var=char_t, repeats=.TRUE.)
1922 21248 : CALL section_add_keyword(subsection, keyword)
1923 21248 : CALL keyword_release(keyword)
1924 :
1925 21248 : CALL section_add_subsection(section, subsection)
1926 21248 : CALL section_release(subsection)
1927 :
1928 : ! kernel XC functional
1929 21248 : CALL create_xc_section(subsection)
1930 21248 : CALL section_add_subsection(section, subsection)
1931 21248 : CALL section_release(subsection)
1932 :
1933 : ! MGRID subsection
1934 21248 : CALL create_mgrid_section(subsection, create_subsections=.FALSE.)
1935 21248 : CALL section_add_subsection(section, subsection)
1936 21248 : CALL section_release(subsection)
1937 :
1938 : ! sTDA subsection
1939 21248 : CALL create_stda_section(subsection)
1940 21248 : CALL section_add_subsection(section, subsection)
1941 21248 : CALL section_release(subsection)
1942 :
1943 : ! RSE subsection
1944 21248 : CALL create_res_section(subsection)
1945 21248 : CALL section_add_subsection(section, subsection)
1946 21248 : CALL section_release(subsection)
1947 :
1948 : CALL keyword_create(keyword, __LOCATION__, name="DO_BSE", &
1949 : description="Choosing BSE kernel.", &
1950 21248 : usage="DO_BSE", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1951 21248 : CALL section_add_keyword(section, keyword)
1952 21248 : CALL keyword_release(keyword)
1953 :
1954 : CALL keyword_create(keyword, __LOCATION__, name="DO_BSE_W_ONLY", &
1955 : description="Debug option for BSE kernel.", &
1956 21248 : usage="DO_BSE_W_ONLY", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1957 21248 : CALL section_add_keyword(section, keyword)
1958 21248 : CALL keyword_release(keyword)
1959 :
1960 : CALL keyword_create(keyword, __LOCATION__, name="DO_BSE_GW_ONLY", &
1961 : description="Debug option for BSE kernel.", &
1962 21248 : usage="DO_BSE_GW_ONLY", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1963 21248 : CALL section_add_keyword(section, keyword)
1964 21248 : CALL keyword_release(keyword)
1965 :
1966 : ! LRI subsection
1967 21248 : CALL create_lrigpw_section(subsection)
1968 21248 : CALL section_add_subsection(section, subsection)
1969 21248 : CALL section_release(subsection)
1970 :
1971 : ! LINRES section
1972 21248 : CALL create_linres_section(subsection, create_subsections=.FALSE., default_set_tdlr=.TRUE.)
1973 21248 : CALL section_add_subsection(section, subsection)
1974 21248 : CALL section_release(subsection)
1975 :
1976 : ! PRINT subsection
1977 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
1978 21248 : description="Printing of information during the TDDFT run.", repeats=.FALSE.)
1979 :
1980 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="PROGRAM_BANNER", &
1981 : description="Controls the printing of the banner for TDDFPT program", &
1982 21248 : print_level=silent_print_level, filename="__STD_OUT__")
1983 21248 : CALL section_add_subsection(subsection, print_key)
1984 21248 : CALL section_release(print_key)
1985 :
1986 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="GUESS_VECTORS", &
1987 : description="Controls the printing of initial guess vectors.", &
1988 21248 : print_level=low_print_level, filename="__STD_OUT__")
1989 21248 : CALL section_add_subsection(subsection, print_key)
1990 21248 : CALL section_release(print_key)
1991 :
1992 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="ITERATION_INFO", &
1993 : description="Controls the printing of basic iteration information "// &
1994 : "during the TDDFT run.", &
1995 21248 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1996 21248 : CALL section_add_subsection(subsection, print_key)
1997 21248 : CALL section_release(print_key)
1998 :
1999 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="DETAILED_ENERGY", &
2000 : description="Controls the printing of detailed energy information "// &
2001 : "during the TDDFT run.", &
2002 21248 : print_level=medium_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
2003 21248 : CALL section_add_subsection(subsection, print_key)
2004 21248 : CALL section_release(print_key)
2005 :
2006 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="BASIS_SET_FILE", &
2007 : description="Controls the printing of a file with all basis sets used.", &
2008 21248 : print_level=debug_print_level, filename="BASIS_SETS")
2009 21248 : CALL section_add_subsection(subsection, print_key)
2010 21248 : CALL section_release(print_key)
2011 :
2012 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="RESTART", &
2013 : description="Controls the dumping of the MO restart file during TDDFPT. "// &
2014 : "By default keeps a short history of three restarts.", &
2015 : print_level=low_print_level, common_iter_levels=3, &
2016 : each_iter_names=s2a("TDDFT_SCF"), each_iter_values=[10], &
2017 21248 : add_last=add_last_numeric, filename="RESTART")
2018 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
2019 : description="Specifies the maximum number of backup copies.", &
2020 : usage="BACKUP_COPIES {int}", &
2021 21248 : default_i_val=1)
2022 21248 : CALL section_add_keyword(print_key, keyword)
2023 21248 : CALL keyword_release(keyword)
2024 21248 : CALL section_add_subsection(subsection, print_key)
2025 21248 : CALL section_release(print_key)
2026 :
2027 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="NTO_ANALYSIS", &
2028 : description="Perform a natural transition orbital analysis.", &
2029 21248 : print_level=medium_print_level)
2030 : CALL keyword_create(keyword, __LOCATION__, name="THRESHOLD", &
2031 : description="Threshold for sum of NTO eigenvalues considered", &
2032 : usage="Threshold 0.95", &
2033 : n_var=1, &
2034 : type_of_var=real_t, &
2035 21248 : default_r_val=0.975_dp)
2036 21248 : CALL section_add_keyword(print_key, keyword)
2037 21248 : CALL keyword_release(keyword)
2038 : CALL keyword_create(keyword, __LOCATION__, name="INTENSITY_THRESHOLD", &
2039 : description="Threshold for oscillator strength to screen states.", &
2040 : usage="Intensity_threshold 0.01", &
2041 : n_var=1, &
2042 : type_of_var=real_t, &
2043 21248 : default_r_val=0.0_dp)
2044 21248 : CALL section_add_keyword(print_key, keyword)
2045 21248 : CALL keyword_release(keyword)
2046 : CALL keyword_create(keyword, __LOCATION__, name="STATE_LIST", &
2047 : description="Specifies a list of states for the NTO calculations.", &
2048 : usage="STATE_LIST {integer} {integer} .. {integer}", &
2049 21248 : n_var=-1, type_of_var=integer_t)
2050 21248 : CALL section_add_keyword(print_key, keyword)
2051 21248 : CALL keyword_release(keyword)
2052 : CALL keyword_create(keyword, __LOCATION__, name="CUBE_FILES", &
2053 : description="Print NTOs on Cube Files", &
2054 : usage="CUBE_FILES {logical}", repeats=.FALSE., n_var=1, &
2055 21248 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
2056 21248 : CALL section_add_keyword(print_key, keyword)
2057 21248 : CALL keyword_release(keyword)
2058 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2059 : description="The stride (X,Y,Z) used to write the cube file "// &
2060 : "(larger values result in smaller cube files). Provide 3 numbers (for X,Y,Z) or"// &
2061 : " 1 number valid for all components.", &
2062 21248 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
2063 21248 : CALL section_add_keyword(print_key, keyword)
2064 21248 : CALL keyword_release(keyword)
2065 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2066 : description="append the cube files when they already exist", &
2067 21248 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2068 21248 : CALL section_add_keyword(print_key, keyword)
2069 21248 : CALL keyword_release(keyword)
2070 21248 : CALL section_add_subsection(subsection, print_key)
2071 21248 : CALL section_release(print_key)
2072 :
2073 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MOS_MOLDEN", &
2074 : description="Write the NTO in Molden file format, for visualisation.", &
2075 21248 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MOS")
2076 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
2077 : description="Unit for coordinates and cell in the MOLDEN file.", &
2078 : usage="UNIT ANGSTROM", &
2079 : enum_c_vals=s2a("BOHR", "ANGSTROM"), &
2080 : enum_desc=s2a("Write in Bohr (AU)", "Write in Angstrom"), &
2081 : enum_i_vals=[1, 2], &
2082 21248 : default_i_val=1)
2083 21248 : CALL section_add_keyword(print_key, keyword)
2084 21248 : CALL keyword_release(keyword)
2085 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_CELL", &
2086 : description="Controls whether the [Cell] block is written to the MOLDEN file.", &
2087 : usage="WRITE_CELL TRUE", &
2088 21248 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2089 21248 : CALL section_add_keyword(print_key, keyword)
2090 21248 : CALL keyword_release(keyword)
2091 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_PSEUDO", &
2092 : description="Controls whether the [Pseudo] block is written to the MOLDEN file.", &
2093 : usage="WRITE_PSEUDO TRUE", &
2094 21248 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2095 21248 : CALL section_add_keyword(print_key, keyword)
2096 21248 : CALL keyword_release(keyword)
2097 : CALL keyword_create(keyword, __LOCATION__, name="MARK_GHOST", &
2098 : description="Controls whether ghost atoms are marked in the [Atoms] block by "// &
2099 : "setting their atomic number to zero.", &
2100 : usage="MARK_GHOST T", &
2101 21248 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2102 21248 : CALL section_add_keyword(print_key, keyword)
2103 21248 : CALL keyword_release(keyword)
2104 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
2105 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
2106 : usage="NDIGITS {int}", &
2107 21248 : default_i_val=3)
2108 21248 : CALL section_add_keyword(print_key, keyword)
2109 21248 : CALL keyword_release(keyword)
2110 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
2111 : description="Representation of Gaussian-type orbitals", &
2112 : default_i_val=gto_spherical, &
2113 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
2114 : enum_desc=s2a( &
2115 : "Cartesian Gaussian orbitals. Use with caution", &
2116 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
2117 21248 : enum_i_vals=[gto_cartesian, gto_spherical])
2118 21248 : CALL section_add_keyword(print_key, keyword)
2119 21248 : CALL keyword_release(keyword)
2120 21248 : CALL section_add_subsection(subsection, print_key)
2121 21248 : CALL section_release(print_key)
2122 :
2123 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="NAMD_PRINT", &
2124 : description="Controls the printout required for NAMD with NEWTONX.", &
2125 21248 : print_level=debug_print_level + 1, filename="CP2K_NEWTONX")
2126 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_VIRTUALS", &
2127 : description="Print occupied AND virtual molecular orbital coefficients", &
2128 21248 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2129 21248 : CALL section_add_keyword(print_key, keyword)
2130 21248 : CALL keyword_release(keyword)
2131 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_PHASES", &
2132 : description="Print phases of occupied and virtuals MOs.", &
2133 21248 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2134 21248 : CALL section_add_keyword(print_key, keyword)
2135 21248 : CALL keyword_release(keyword)
2136 : CALL keyword_create(keyword, __LOCATION__, name="SCALE_WITH_PHASES", &
2137 : description="Scale ES eigenvectors with phases of occupied and virtuals MOs.", &
2138 21248 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2139 21248 : CALL section_add_keyword(print_key, keyword)
2140 21248 : CALL keyword_release(keyword)
2141 21248 : CALL section_add_subsection(subsection, print_key)
2142 21248 : CALL section_release(print_key)
2143 :
2144 : !! SOC PRINT SECTION
2145 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="SOC_PRINT", &
2146 : description="Controls the printout of the tddfpt2_soc modul", &
2147 21248 : print_level=debug_print_level + 1, filename="SOC")
2148 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_eV", &
2149 : description="Will detrement if output in eVolt will be printef.", &
2150 21248 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
2151 21248 : CALL section_add_keyword(print_key, keyword)
2152 21248 : CALL keyword_release(keyword)
2153 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_wn", &
2154 : description="Will detrement if output in wavenumbers will be printed.", &
2155 21248 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2156 21248 : CALL section_add_keyword(print_key, keyword)
2157 21248 : CALL keyword_release(keyword)
2158 : CALL keyword_create(keyword, __LOCATION__, name="SPLITTING", &
2159 : description="Will add the SOC-Splitting as additional output", &
2160 21248 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2161 21248 : CALL section_add_keyword(print_key, keyword)
2162 21248 : CALL keyword_release(keyword)
2163 : CALL keyword_create(keyword, __LOCATION__, name="SOME", &
2164 : description="Will add the SOC-Matrix as additional output in a different file", &
2165 21248 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2166 21248 : CALL section_add_keyword(print_key, keyword)
2167 21248 : CALL keyword_release(keyword)
2168 21248 : CALL section_add_subsection(subsection, print_key)
2169 21248 : CALL section_release(print_key)
2170 :
2171 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="FORCES", &
2172 : description="Controls the calculation and printing of excited state forces. "// &
2173 : "This needs a RUN_TYPE that includes force evaluation, e.g. ENERGY_FORCE", &
2174 21248 : print_level=debug_print_level, filename="TDFORCE")
2175 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2176 : description="Specifies a list of states for the force calculations.", &
2177 : usage="LIST {integer} {integer} .. {integer}", repeats=.TRUE., &
2178 21248 : n_var=-1, type_of_var=integer_t)
2179 21248 : CALL section_add_keyword(print_key, keyword)
2180 21248 : CALL keyword_release(keyword)
2181 : CALL keyword_create(keyword, __LOCATION__, name="THRESHOLD", &
2182 : description="Threshold for oszillator strength to screen states.", &
2183 : usage="Threshold 0.01", &
2184 : n_var=1, &
2185 : type_of_var=real_t, &
2186 21248 : default_r_val=0.0_dp)
2187 21248 : CALL section_add_keyword(print_key, keyword)
2188 21248 : CALL keyword_release(keyword)
2189 21248 : CALL section_add_subsection(subsection, print_key)
2190 21248 : CALL section_release(print_key)
2191 :
2192 21248 : CALL section_add_subsection(section, subsection)
2193 21248 : CALL section_release(subsection)
2194 :
2195 21248 : END SUBROUTINE create_tddfpt2_section
2196 :
2197 : ! **************************************************************************************************
2198 : !> \brief creates the stda input section (simplified Tamm Dancoff Approximation)
2199 : !> \param section the section to create
2200 : ! **************************************************************************************************
2201 21248 : SUBROUTINE create_stda_section(section)
2202 : TYPE(section_type), POINTER :: section
2203 :
2204 : TYPE(keyword_type), POINTER :: keyword
2205 :
2206 21248 : CPASSERT(.NOT. ASSOCIATED(section))
2207 : CALL section_create(section, __LOCATION__, name="sTDA", &
2208 : description="parameters needed and setup for sTDA calculations", &
2209 21248 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
2210 21248 : NULLIFY (keyword)
2211 :
2212 : CALL keyword_create(keyword, __LOCATION__, name="FRACTION", &
2213 : variants=["HFX_FRACTION"], &
2214 : description="The fraction of TB Hartree-Fock exchange to use in the Kernel. "// &
2215 : "0.0 implies no HFX part is used in the kernel. ", &
2216 42496 : usage="FRACTION 0.0", default_r_val=0.0_dp)
2217 21248 : CALL section_add_keyword(section, keyword)
2218 21248 : CALL keyword_release(keyword)
2219 :
2220 : ! even if scaling parameter for exchange FRACTION (see above) is zero, the semi-empirical electron repulsion
2221 : ! operator for exchange is not, so that a keyword is required to switch off sTDA exchange (if wanted)
2222 : CALL keyword_create(keyword, __LOCATION__, name="DO_EXCHANGE", &
2223 : description="Explicitly including or switching off sTDA exchange", &
2224 21248 : usage="DO_EXCHANGE", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
2225 21248 : CALL section_add_keyword(section, keyword)
2226 21248 : CALL keyword_release(keyword)
2227 :
2228 : CALL keyword_create(keyword, __LOCATION__, name="DO_EWALD", &
2229 : description="Use Ewald type method for Coulomb interaction", &
2230 21248 : usage="DO_EWALD", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2231 21248 : CALL section_add_keyword(section, keyword)
2232 21248 : CALL keyword_release(keyword)
2233 :
2234 : CALL keyword_create(keyword, __LOCATION__, name="EPS_TD_FILTER", &
2235 : description="Threshold for filtering the transition density matrix", &
2236 21248 : usage="EPS_TD_FILTER epsf", default_r_val=1.e-10_dp)
2237 21248 : CALL section_add_keyword(section, keyword)
2238 21248 : CALL keyword_release(keyword)
2239 :
2240 : CALL keyword_create(keyword, __LOCATION__, name="MATAGA_NISHIMOTO_CEXP", &
2241 : description="Exponent used in Mataga-Nishimoto formula for Coulomb (alpha). "// &
2242 : "Default value is method dependent!", &
2243 21248 : usage="MATAGA_NISHIMOTO_CEXP cexp", default_r_val=-99.0_dp)
2244 21248 : CALL section_add_keyword(section, keyword)
2245 21248 : CALL keyword_release(keyword)
2246 :
2247 : CALL keyword_create(keyword, __LOCATION__, name="MATAGA_NISHIMOTO_XEXP", &
2248 : description="Exponent used in Mataga-Nishimoto formula for Exchange (beta). "// &
2249 : "Default value is method dependent!", &
2250 21248 : usage="MATAGA_NISHIMOTO_XEXP xexp", default_r_val=-99.0_dp)
2251 21248 : CALL section_add_keyword(section, keyword)
2252 21248 : CALL keyword_release(keyword)
2253 :
2254 : CALL keyword_create(keyword, __LOCATION__, name="COULOMB_SR_CUT", &
2255 : description="Maximum range of short range part of Coulomb interaction.", &
2256 21248 : usage="COULOMB_SR_CUT rcut", default_r_val=20.0_dp)
2257 21248 : CALL section_add_keyword(section, keyword)
2258 21248 : CALL keyword_release(keyword)
2259 :
2260 : CALL keyword_create(keyword, __LOCATION__, name="COULOMB_SR_EPS", &
2261 : description="Threshold for short range part of Coulomb interaction.", &
2262 21248 : usage="COULOMB_SR_EPS sreps", default_r_val=1.e-03_dp)
2263 21248 : CALL section_add_keyword(section, keyword)
2264 21248 : CALL keyword_release(keyword)
2265 :
2266 21248 : END SUBROUTINE create_stda_section
2267 :
2268 : ! **************************************************************************************************
2269 : !> \brief creates the RES input section (Reduced Excitation Space)
2270 : !> \param section the section to create
2271 : ! **************************************************************************************************
2272 21248 : SUBROUTINE create_res_section(section)
2273 : TYPE(section_type), POINTER :: section
2274 :
2275 : TYPE(keyword_type), POINTER :: keyword
2276 :
2277 21248 : CPASSERT(.NOT. ASSOCIATED(section))
2278 : CALL section_create(section, __LOCATION__, name="REDUCED_EXCITATION_SPACE", &
2279 : description="Sets up a restricted (reduced) excitation space for TDDFT", &
2280 21248 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
2281 :
2282 21248 : NULLIFY (keyword)
2283 : CALL keyword_create(keyword, __LOCATION__, &
2284 : name="_SECTION_PARAMETERS_", &
2285 : description="Controls the activation of RES calculation.", &
2286 : default_l_val=.FALSE., &
2287 21248 : lone_keyword_l_val=.TRUE.)
2288 21248 : CALL section_add_keyword(section, keyword)
2289 21248 : CALL keyword_release(keyword)
2290 :
2291 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_WINDOW", &
2292 : description="Upper and lower cutoffs [eV] for orbitals to be included for excitations. ", &
2293 : usage="ENERGY_WINDOW -5.0 0.0", default_r_vals=[-1.0E10_dp, 1.0E10_dp], &
2294 21248 : type_of_var=real_t, unit_str="eV")
2295 21248 : CALL section_add_keyword(section, keyword)
2296 21248 : CALL keyword_release(keyword)
2297 :
2298 : CALL keyword_create(keyword, __LOCATION__, name="UPPER_ENERGY_CUTOFF", &
2299 : description="Upper energy cutoff [eV] for orbitals to be included in excitations.", &
2300 : usage="UPPER_ENERGY_CUTOFF -5.0", default_r_val=1.0E10_dp, &
2301 21248 : type_of_var=real_t, unit_str="eV")
2302 21248 : CALL section_add_keyword(section, keyword)
2303 21248 : CALL keyword_release(keyword)
2304 :
2305 : CALL keyword_create(keyword, __LOCATION__, name="LOWER_ENERGY_CUTOFF", &
2306 : description="Lower energy cutoff [eV] for orbitals to be included in excitations.", &
2307 : usage="LOWER_ENERGY_CUTOFF -5.0", default_r_val=-1.0E10_dp, &
2308 21248 : type_of_var=real_t, unit_str="eV")
2309 21248 : CALL section_add_keyword(section, keyword)
2310 21248 : CALL keyword_release(keyword)
2311 :
2312 : CALL keyword_create(keyword, __LOCATION__, name="MOLECULE_LIST", &
2313 : description="Indices of molecules to be excited. "// &
2314 : "This implies the calculation of molecular states through orbital location "// &
2315 : "and subspace diagonalization.", &
2316 : usage="MOLECULE_LIST {integer} {integer} .. {integer} ", &
2317 21248 : n_var=-1, type_of_var=integer_t, repeats=.FALSE.)
2318 21248 : CALL section_add_keyword(section, keyword)
2319 21248 : CALL keyword_release(keyword)
2320 :
2321 21248 : END SUBROUTINE create_res_section
2322 :
2323 : ! **************************************************************************************************
2324 : !> \brief creates an input section for electronic band structure calculations
2325 : !> \param section section to create
2326 : !> \par History
2327 : !> * 07.2023 created [Jan Wilhelm]
2328 : ! **************************************************************************************************
2329 10624 : SUBROUTINE create_bandstructure_section(section)
2330 : TYPE(section_type), POINTER :: section
2331 :
2332 : TYPE(keyword_type), POINTER :: keyword
2333 : TYPE(section_type), POINTER :: subsection
2334 :
2335 10624 : CPASSERT(.NOT. ASSOCIATED(section))
2336 : CALL section_create(section, __LOCATION__, name="BANDSTRUCTURE", &
2337 : description="Parameters needed to set up a calculation for "// &
2338 : "electronic level energies of molecules and the electronic band "// &
2339 : "structure of materials from post-SCF schemes (GW, perturbative "// &
2340 : "spin-orbit coupling). Also, the density of states (DOS), "// &
2341 : "projected density of states (PDOS), local density of states (LDOS), "// &
2342 : "local valence band maximum (LVBM), local conduction band minimum "// &
2343 : "(LCBM) and local band gap can be calculated. Please note that "// &
2344 : "all methods in this section start from a Gamma-only DFT SCF. "// &
2345 : "You need to make sure that the cell chosen in the DFT SCF is "// &
2346 : "converged in the cell size. Band structures are computed "// &
2347 : "for the primitive cell (i.e. the smallest possible unit cell of "// &
2348 : "the input structure which is detected automatically). Moreover, "// &
2349 : "spin-orbit coupling (SOC) on eigenvalues and band structures is "// &
2350 : "available using Hartwigsen-Goedecker-Hutter "// &
2351 : "pseudopotentials.", &
2352 10624 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
2353 :
2354 10624 : NULLIFY (keyword, subsection)
2355 : CALL keyword_create(keyword, __LOCATION__, &
2356 : name="_SECTION_PARAMETERS_", &
2357 : description="Controls the activation of the band structure calculation.", &
2358 : default_l_val=.FALSE., &
2359 10624 : lone_keyword_l_val=.TRUE.)
2360 10624 : CALL section_add_keyword(section, keyword)
2361 10624 : CALL keyword_release(keyword)
2362 :
2363 : ! here we generate a subsection for getting a k-point path for the bandstructure
2364 10624 : CALL create_kpoint_set_section(subsection, "BANDSTRUCTURE_PATH")
2365 10624 : CALL section_add_subsection(section, subsection)
2366 10624 : CALL section_release(subsection)
2367 :
2368 10624 : CALL create_gw_section(subsection)
2369 10624 : CALL section_add_subsection(section, subsection)
2370 10624 : CALL section_release(subsection)
2371 :
2372 10624 : CALL create_soc_section(subsection)
2373 10624 : CALL section_add_subsection(section, subsection)
2374 10624 : CALL section_release(subsection)
2375 :
2376 10624 : CALL create_dos_section(subsection)
2377 10624 : CALL section_add_subsection(section, subsection)
2378 10624 : CALL section_release(subsection)
2379 :
2380 10624 : CALL create_floquet_section(subsection)
2381 10624 : CALL section_add_subsection(section, subsection)
2382 10624 : CALL section_release(subsection)
2383 :
2384 10624 : END SUBROUTINE create_bandstructure_section
2385 :
2386 : ! **************************************************************************************************
2387 : !> \brief creates an input section for a GW calculation for the electronic band structure
2388 : !> \param section section to create
2389 : !> \par History
2390 : !> * 07.2023 created [Jan Wilhelm]
2391 : ! **************************************************************************************************
2392 10624 : SUBROUTINE create_gw_section(section)
2393 : TYPE(section_type), POINTER :: section
2394 :
2395 : TYPE(keyword_type), POINTER :: keyword
2396 : TYPE(section_type), POINTER :: print_key, subsection
2397 :
2398 10624 : CPASSERT(.NOT. ASSOCIATED(section))
2399 : CALL section_create(section, __LOCATION__, name="GW", &
2400 : description="Parameters needed to set up a GW calculation for "// &
2401 : "electronic level energies $\varepsilon_{n\mathbf{k}}^{G_0W_0}$ "// &
2402 : "of molecules and the band structure of materials: "// &
2403 : "$\varepsilon_{n\mathbf{k}}^{G_0W_0}= "// &
2404 : "\varepsilon_{n\mathbf{k}}^\text{DFT}+\Sigma_{n\mathbf{k}} "// &
2405 : "-v^\text{xc}_{n\mathbf{k}}$. "// &
2406 : "For the GW algorithm for molecules, see "// &
2407 : "<https://doi.org/10.1021/acs.jctc.0c01282>. "// &
2408 : "For 2D materials, see <https://doi.org/10.1021/acs.jctc.3c01230>.", &
2409 10624 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
2410 :
2411 10624 : NULLIFY (keyword)
2412 : CALL keyword_create(keyword, __LOCATION__, &
2413 : name="_SECTION_PARAMETERS_", &
2414 : description="Controls the activation of the GW calculation.", &
2415 : default_l_val=.FALSE., &
2416 10624 : lone_keyword_l_val=.TRUE.)
2417 10624 : CALL section_add_keyword(section, keyword)
2418 10624 : CALL keyword_release(keyword)
2419 :
2420 : CALL keyword_create(keyword, __LOCATION__, name="NUM_TIME_FREQ_POINTS", &
2421 : description="Number of discrete points for the imaginary-time "// &
2422 : "grid and the imaginary-frequency grid. The more points, the more "// &
2423 : "precise is the calculation. Typically, 10 points are good "// &
2424 : "for 0.1 eV precision of band structures and molecular energy "// &
2425 : "levels, 20 points for 0.03 eV precision, "// &
2426 : "and 30 points for 0.01 eV precision, see Table I in "// &
2427 : "<https://doi.org/10.1021/acs.jctc.0c01282>. GW computation time "// &
2428 : "increases linearly with `NUM_TIME_FREQ_POINTS`.", &
2429 : usage="NUM_TIME_FREQ_POINTS 30", &
2430 10624 : default_i_val=30)
2431 10624 : CALL section_add_keyword(section, keyword)
2432 10624 : CALL keyword_release(keyword)
2433 :
2434 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
2435 : description="Determines a threshold for the DBCSR based sparse "// &
2436 : "multiplications. Normally, `EPS_FILTER` determines accuracy "// &
2437 : "and timing of low-scaling GW calculations. (Lower filter means "// &
2438 : "higher numerical precision, but higher computational cost.)", &
2439 : usage="EPS_FILTER 1.0E-6", &
2440 10624 : default_r_val=1.0E-8_dp)
2441 10624 : CALL section_add_keyword(section, keyword)
2442 10624 : CALL keyword_release(keyword)
2443 :
2444 : CALL keyword_create(keyword, __LOCATION__, name="REGULARIZATION_MINIMAX", &
2445 : description="Parameter to regularize the Fourier transformation with minimax grids. "// &
2446 : "In case the parameter 0.0 is chosen, no regularization is performed.", &
2447 : usage="REGULARIZATION_MINIMAX 1.0E-4", &
2448 10624 : default_r_val=-1.0_dp)
2449 10624 : CALL section_add_keyword(section, keyword)
2450 10624 : CALL keyword_release(keyword)
2451 :
2452 : CALL keyword_create(keyword, __LOCATION__, name="REGULARIZATION_RI", &
2453 : description="Parameter for RI regularization, setting a negative "// &
2454 : "value triggers the default value. Affects RI basis set convergence "// &
2455 : "but in any case large RI basis will give RI basis set convergence.", &
2456 : usage="REGULARIZATION_RI 1.0E-4", &
2457 10624 : default_r_val=-1.0_dp)
2458 10624 : CALL section_add_keyword(section, keyword)
2459 10624 : CALL keyword_release(keyword)
2460 :
2461 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS_RI", &
2462 : description="The cutoff radius (in Angstrom) for the truncated "// &
2463 : "Coulomb operator. The larger the cutoff radius, the faster "// &
2464 : "converges the resolution of the identity (RI) with respect to the "// &
2465 : "RI basis set size. Larger cutoff radius means higher computational "// &
2466 : "cost.", &
2467 : usage="CUTOFF_RADIUS_RI 3.0", &
2468 : default_r_val=cp_unit_to_cp2k(value=3.0_dp, unit_str="angstrom"), &
2469 10624 : type_of_var=real_t, unit_str="angstrom")
2470 10624 : CALL section_add_keyword(section, keyword)
2471 10624 : CALL keyword_release(keyword)
2472 :
2473 : CALL keyword_create(keyword, __LOCATION__, name="MEMORY_PER_PROC", &
2474 : description="Specify the available memory per MPI process. Set "// &
2475 : "`MEMORY_PER_PROC` as accurately as possible for good performance. If "// &
2476 : "`MEMORY_PER_PROC` is set lower as the actually available "// &
2477 : "memory per MPI process, the performance will be "// &
2478 : "bad; if `MEMORY_PER_PROC` is set higher as the actually "// &
2479 : "available memory per MPI process, the program might run out of "// &
2480 : "memory. You can calculate `MEMORY_PER_PROC` as follows: "// &
2481 : "Get the memory per node on your machine, mem_per_node "// &
2482 : "(for example, from a supercomputer website, typically between "// &
2483 : "100 GB and 2 TB), get the number of "// &
2484 : "MPI processes per node, n_MPI_proc_per_node"// &
2485 : " (for example from your run-script; if you "// &
2486 : "use slurm, the number behind '--ntasks-per-node' is the number "// &
2487 : "of MPI processes per node). Then calculate "// &
2488 : "`MEMORY_PER_PROC` = mem_per_node / n_MPI_proc_per_node "// &
2489 : "(typically between 2 GB and 50 GB). Unit of keyword: Gigabyte (GB). "// &
2490 : "Note: This keyword is not used for GW calculations with RI-RS, "// &
2491 : "where the available memory is detected automatically.", &
2492 : usage="MEMORY_PER_PROC 16", &
2493 10624 : default_r_val=2.0_dp)
2494 10624 : CALL section_add_keyword(section, keyword)
2495 10624 : CALL keyword_release(keyword)
2496 :
2497 : CALL keyword_create(keyword, __LOCATION__, name="APPROX_KP_EXTRAPOL", &
2498 : description="If true, use only a 4x4 kpoint mesh for frequency "// &
2499 : "points $\omega_j, j \ge 2$ (instead of a 4x4 and 6x6 k-point mesh). "// &
2500 : "The k-point extrapolation of $W_{PQ}(i\omega_j,\mathbf{q})$ "// &
2501 : "is done approximately from $W_{PQ}(i\omega_1,\mathbf{q})$.", &
2502 : usage="APPROX_KP_EXTRAPOL", &
2503 10624 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2504 10624 : CALL section_add_keyword(section, keyword)
2505 10624 : CALL keyword_release(keyword)
2506 :
2507 : CALL keyword_create(keyword, __LOCATION__, name="SIZE_LATTICE_SUM", &
2508 : description="Parameter determines how many neighbor cells $\mathbf{R}$ "// &
2509 : "are used for computing "// &
2510 : "$V_{PQ}(\mathbf{k}) = "// &
2511 : "\sum_{\mathbf{R}} e^{i\mathbf{k}\cdot\mathbf{R}}\,\langle P, "// &
2512 : "\text{cell}{=}\mathbf{0}|1/r|Q,\text{cell}{=}\mathbf{R}\rangle$. "// &
2513 : "Normally, parameter does not need to be touched.", &
2514 : usage="SIZE_LATTICE_SUM 4", &
2515 10624 : default_i_val=3)
2516 10624 : CALL section_add_keyword(section, keyword)
2517 10624 : CALL keyword_release(keyword)
2518 :
2519 : CALL keyword_create( &
2520 : keyword, __LOCATION__, name="KPOINTS_W", &
2521 : description="Monkhorst-Pack k-point mesh of size N_x, N_y, N_z for calculating "// &
2522 : "$W_{PQ}^\mathbf{R}=\int_\text{BZ}\frac{d\mathbf{k}}{\Omega_\text{BZ}}\, "// &
2523 : "e^{-i\mathbf{k}\cdot\mathbf{R}}\,W_{PQ}(\mathbf{k})$. "// &
2524 : "For non-periodic directions α, choose N_α = 1. "// &
2525 : "Automatic choice of the k-point mesh for negative "// &
2526 : "values, i.e. KPOINTS_W -1 -1 -1. "// &
2527 : "K-point extrapolation of W is automatically switched on.", &
2528 : usage="KPOINTS_W N_x N_y N_z", &
2529 10624 : n_var=3, type_of_var=integer_t, default_i_vals=[-1, -1, -1])
2530 10624 : CALL section_add_keyword(section, keyword)
2531 10624 : CALL keyword_release(keyword)
2532 :
2533 : CALL keyword_create(keyword, __LOCATION__, name="HEDIN_SHIFT", &
2534 : description="If true, use Hedin's shift in G0W0, evGW and evGW0. "// &
2535 : "Details see in Li et al. JCTC 18, 7570 "// &
2536 : "(2022), Figure 1. G0W0 with Hedin's shift should give "// &
2537 : "similar GW eigenvalues as evGW0; at a lower "// &
2538 : "computational cost.", &
2539 : usage="HEDIN_SHIFT", &
2540 : default_l_val=.FALSE., &
2541 10624 : lone_keyword_l_val=.TRUE.)
2542 10624 : CALL section_add_keyword(section, keyword)
2543 10624 : CALL keyword_release(keyword)
2544 :
2545 : CALL keyword_create(keyword, __LOCATION__, name="FREQ_MAX_FIT", &
2546 : description="For analytic continuation, a fit on Σ(iω) is performed. "// &
2547 : "This fit is then evaluated at a real frequency, Σ(ω), which is used "// &
2548 : "in the quasiparticle equation "// &
2549 : "$\varepsilon_{n\mathbf{k}}^{G_0W_0}= "// &
2550 : "\varepsilon_{n\mathbf{k}}^\text{DFT}+\Sigma_{n\mathbf{k}} "// &
2551 : "-v^\text{xc}_{n\mathbf{k}}$. The keyword FREQ_MAX_FIT "// &
2552 : "determines fitting range for the self-energy Σ(iω) on "// &
2553 : "imaginary axis: i*[0, ω_max] for empty orbitals/bands, i*[-ω_max,0] "// &
2554 : "for occ orbitals. A smaller ω_max might lead to better numerical "// &
2555 : "stability (i.e., if you observe clearly wrong GW eigenvalues/bands "// &
2556 : "around HOMO/LUMO, decreasing ω_max might fix this issue). "// &
2557 : "A small benchmark of ω_max is contained in Fig. 5 of "// &
2558 : "J. Wilhelm et al., JCTC 12, 3623-3635 (2016). "// &
2559 : "Note that we used ω_max = 1 Ha = 27.211 eV in the benchmark "// &
2560 : "M. Azizi et al., PRB 109, 245101 (2024).", &
2561 : unit_str="eV", &
2562 : usage="FREQ_MAX_FIT 20.0", &
2563 10624 : default_r_val=cp_unit_to_cp2k(value=10.0_dp, unit_str="eV"))
2564 10624 : CALL section_add_keyword(section, keyword)
2565 10624 : CALL keyword_release(keyword)
2566 :
2567 10624 : NULLIFY (subsection, print_key)
2568 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
2569 : description="Printing of GW restarts.", &
2570 10624 : n_keywords=2, n_subsections=1, repeats=.FALSE.)
2571 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
2572 : description="Controls the printing of restart files "// &
2573 : "for χ, W, Σ.", &
2574 : filename="", print_level=low_print_level, &
2575 10624 : common_iter_levels=3)
2576 10624 : CALL section_add_subsection(subsection, print_key)
2577 10624 : CALL section_release(print_key)
2578 :
2579 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_DBT_CONTRACT", &
2580 : description="Prints information of contraction routines.", &
2581 : usage="PRINT_DBT_CONTRACT", &
2582 : default_l_val=.FALSE., &
2583 10624 : lone_keyword_l_val=.TRUE.)
2584 10624 : CALL section_add_keyword(subsection, keyword)
2585 10624 : CALL keyword_release(keyword)
2586 :
2587 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_DBT_CONTRACT_VERBOSE", &
2588 : description="Prints verbose information of contraction routines.", &
2589 : usage="PRINT_DBT_CONTRACT_VERBOSE", &
2590 : default_l_val=.FALSE., &
2591 10624 : lone_keyword_l_val=.TRUE.)
2592 10624 : CALL section_add_keyword(subsection, keyword)
2593 10624 : CALL keyword_release(keyword)
2594 :
2595 : CALL keyword_create(keyword, __LOCATION__, name="RI_RS", &
2596 : description="Real-Space Resolution of Identity (RI-RS) method. This "// &
2597 : "approximation replaces the conventional 3-center RI integrals "// &
2598 : "$(\mu\nu|P)$ by a factorized representation on an atom-centered "// &
2599 : "real-space grid $\{\mathbf{r}_\ell\}$: "// &
2600 : "$(\mu\nu|P) \approx \sum_\ell \varphi_\mu(\mathbf{r}_\ell) "// &
2601 : "\varphi_\nu(\mathbf{r}_\ell) Z_{\ell P}$. "// &
2602 : "The coefficients $Z_{\ell P}$ combine the numerical integration "// &
2603 : "weights and the Coulomb potential of the auxiliary basis function "// &
2604 : "$P$ evaluated at grid point $\mathbf{r}_\ell$. To reduce the "// &
2605 : "computational cost, only grid points within the sphere $B^P$ are "// &
2606 : "included, where "// &
2607 : "$B^P = \{\mathbf{r} : |\mathbf{r} - \mathbf{R}_P| < R_c + r_P\}$. "// &
2608 : "Here, $r_P$ is the effective radius of the most diffuse RI "// &
2609 : "auxiliary Gaussian on atom $P$, at which the basis function "// &
2610 : "magnitude falls below a threshold $\delta$ "// &
2611 : "(currently controlled through EPS_FILTER). "// &
2612 : "This locality approximation yields a sparse representation of the "// &
2613 : "3-center integrals and enables reduced computational cost. "// &
2614 : "See details in https://doi.org/10.1063/1.5090605.", &
2615 : usage="RI_RS", &
2616 : default_l_val=.FALSE., &
2617 10624 : lone_keyword_l_val=.TRUE.)
2618 10624 : CALL section_add_keyword(section, keyword)
2619 10624 : CALL keyword_release(keyword)
2620 :
2621 : CALL keyword_create(keyword, __LOCATION__, name="TIKHONOV", &
2622 : description="Regularization parameter $\alpha$ used to stabilize "// &
2623 : "the inversion of the grid-overlap matrix "// &
2624 : "$D$ in the RI-RS method. "// &
2625 : "See Equation (9) in https://doi.org/10.1063/1.5090605.", &
2626 : usage="TIKHONOV 1.0E-8", &
2627 10624 : default_r_val=1.0E-08_dp)
2628 10624 : CALL section_add_keyword(section, keyword)
2629 10624 : CALL keyword_release(keyword)
2630 :
2631 : CALL keyword_create(keyword, __LOCATION__, name="GRID_SELECT", &
2632 : description="Selection of the atom-centered grid type used "// &
2633 : "in RI-RS optimized by Duchemin and Blase. "// &
2634 : "(1) def2-TZVPP: Available for elements up to the fourth row "// &
2635 : "of the periodic table (see https://doi.org/10.1021/acs.jctc.1c00101). "// &
2636 : "(2) cc-pVTZ: Available for H, C, N, and O atoms "// &
2637 : "(see https://doi.org/10.1063/1.5090605). "// &
2638 : "(3) User-provided grids: per-element grid files supplied by the "// &
2639 : "user, read as ri_rs_grid/<Element><suffix> in the same format as "// &
2640 : "the built-in sets; the suffix is _rirs.ion by default and can be "// &
2641 : "changed with GRID_FILE_SUFFIX.", &
2642 : usage="GRID_SELECT 1", &
2643 10624 : default_i_val=1)
2644 10624 : CALL section_add_keyword(section, keyword)
2645 10624 : CALL keyword_release(keyword)
2646 :
2647 : CALL keyword_create(keyword, __LOCATION__, name="GRID_FILE_SUFFIX", &
2648 : description="Overrides the per-element grid file suffix used by "// &
2649 : "GRID_SELECT 3; grid files are read as ri_rs_grid/<Element><suffix>.", &
2650 : usage="GRID_FILE_SUFFIX _my-grids.ion", &
2651 10624 : default_lc_val="")
2652 10624 : CALL section_add_keyword(section, keyword)
2653 10624 : CALL keyword_release(keyword)
2654 :
2655 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS_RL_RI", &
2656 : description="Real-space cutoff radius (in Angstrom) for evaluating "// &
2657 : "the RI-RS integration domain $B^P$. Overrides the default "// &
2658 : "$R_c + r_P$, where $R_c$ is the truncated-Coulomb cutoff of the "// &
2659 : "RI metric and $r_P$ the radius of the most diffuse RI auxiliary "// &
2660 : "Gaussian on atom $P$.", &
2661 : usage="CUTOFF_RADIUS_RL_RI 15.0", &
2662 : default_r_val=cp_unit_to_cp2k(value=-1.0_dp, unit_str="angstrom"), &
2663 10624 : type_of_var=real_t, unit_str="angstrom")
2664 10624 : CALL section_add_keyword(section, keyword)
2665 10624 : CALL keyword_release(keyword)
2666 :
2667 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS_RL_AO", &
2668 : description="Real-space cutoff radius (in Angstrom) for evaluating "// &
2669 : "the AO basis functions on the RI-RS grid. Override the default radius "// &
2670 : "derived automatically from the most diffuse AO Gaussian on each atom. ", &
2671 : usage="CUTOFF_RADIUS_RL_AO 8.0", &
2672 : default_r_val=cp_unit_to_cp2k(value=-1.0_dp, unit_str="angstrom"), &
2673 10624 : type_of_var=real_t, unit_str="angstrom")
2674 10624 : CALL section_add_keyword(section, keyword)
2675 10624 : CALL keyword_release(keyword)
2676 :
2677 : CALL keyword_create(keyword, __LOCATION__, name="N_PROCS_PER_ATOM_Z_LP", &
2678 : description="Number of MPI ranks that cooperate on one atom's "// &
2679 : "Cholesky factorisation in computation of $Z_{\ell P}$ in RI-RS. "// &
2680 : "Default -1 = AUTO: "// &
2681 : "each atom is solved single-rank (fast BLAS) unless its dense "// &
2682 : "grid-overlap matrix would exceed the available memory per process, "// &
2683 : "in which case it is distributed across a rank subgroup sized "// &
2684 : "automatically (ScaLAPACK). Set to 1 to force single-rank for all "// &
2685 : "atoms, or > 1 to force that fixed subgroup size for all atoms.", &
2686 : usage="N_PROCS_PER_ATOM_Z_LP 2", &
2687 10624 : default_i_val=-1)
2688 10624 : CALL section_add_keyword(section, keyword)
2689 10624 : CALL keyword_release(keyword)
2690 :
2691 : CALL keyword_create(keyword, __LOCATION__, name="N_PANELS", &
2692 : description="Number of grid panels (batches) the real-space grid is "// &
2693 : "split into for the streaming chi/W/Sigma contractions in RI-RS. More "// &
2694 : "panels means lower peak memory per step but more overhead. Default 1 = a "// &
2695 : "single whole-grid panel. On large cells the number of panels is "// &
2696 : "automatically increased beyond the request to keep per-rank DBCSR "// &
2697 : "messages under the 32-bit length limit.", &
2698 : usage="N_PANELS 4", &
2699 10624 : default_i_val=1)
2700 10624 : CALL section_add_keyword(section, keyword)
2701 10624 : CALL keyword_release(keyword)
2702 :
2703 : CALL keyword_create(keyword, __LOCATION__, name="KEEP_SPARSITY_RL", &
2704 : description="If `.TRUE.` (default), the W/V matrices in the "// &
2705 : "grid-basis contractions of RI-RSwill used the sparsity pattern of the "// &
2706 : "corresponding G/D matrices. "// &
2707 : "Set `.FALSE.` to build W/V fully dense.", &
2708 : usage="KEEP_SPARSITY_RL .FALSE.", &
2709 10624 : default_l_val=.TRUE.)
2710 10624 : CALL section_add_keyword(section, keyword)
2711 10624 : CALL keyword_release(keyword)
2712 :
2713 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS_RL_W", &
2714 : description="Real-space truncation radius (Angstrom) for the grid-basis "// &
2715 : "G operators in the RI-RS GW self-energy. "// &
2716 : "Default -1.0 disables the truncation (exact grid-basis operators).", &
2717 : usage="CUTOFF_RADIUS_RL_W 20.0", &
2718 : default_r_val=cp_unit_to_cp2k(value=-1.0_dp, unit_str="angstrom"), &
2719 10624 : type_of_var=real_t, unit_str="angstrom")
2720 10624 : CALL section_add_keyword(section, keyword)
2721 10624 : CALL keyword_release(keyword)
2722 :
2723 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS_G_W", &
2724 : description="Atom-pair distance truncation radius (Angstrom) applied to "// &
2725 : "the AO/RI-space operator matrices G, D, V and W themselves in the RI-RS "// &
2726 : "GW contractions: matrix blocks between atoms further apart than this "// &
2727 : "radius are dropped. Physically consistent with CUTOFF_RADIUS_RL_W, "// &
2728 : "which truncates the grid-basis products at the same kind of range. "// &
2729 : "Default -1.0 disables the truncation (exact operators).", &
2730 : usage="CUTOFF_RADIUS_G_W 20.0", &
2731 : default_r_val=cp_unit_to_cp2k(value=-1.0_dp, unit_str="angstrom"), &
2732 10624 : type_of_var=real_t, unit_str="angstrom")
2733 10624 : CALL section_add_keyword(section, keyword)
2734 10624 : CALL keyword_release(keyword)
2735 :
2736 10624 : CALL section_add_subsection(section, subsection)
2737 10624 : CALL section_release(subsection)
2738 :
2739 10624 : END SUBROUTINE create_gw_section
2740 :
2741 : ! **************************************************************************************************
2742 : !> \brief creates an input section for calculation SOC for the electronic band structure
2743 : !> \param section section to create
2744 : !> \par History
2745 : !> * 09.2023 created [Jan Wilhelm]
2746 : ! **************************************************************************************************
2747 10624 : SUBROUTINE create_soc_section(section)
2748 : TYPE(section_type), POINTER :: section
2749 :
2750 : TYPE(keyword_type), POINTER :: keyword
2751 :
2752 10624 : CPASSERT(.NOT. ASSOCIATED(section))
2753 : CALL section_create(section, __LOCATION__, name="SOC", &
2754 : description="Switch on or off spin-orbit coupling. Use SOC "// &
2755 : "parameters from non-local pseudopotentials as given in "// &
2756 : "Hartwigsen, Goedecker, Hutter, Eq.(18), (19), "// &
2757 : "<https://doi.org/10.1103/PhysRevB.58.3641>, "// &
2758 : "$V_{\mu\nu}^{\mathrm{SOC}, (\alpha)} = "// &
2759 : "(\hbar/2) \langle \phi_\mu | \sum_l \Delta "// &
2760 : "V_l^\mathrm{SO}(\mathbf{r},\mathbf{r}') "// &
2761 : "L^{(\alpha)} | \phi_\nu \rangle, "// &
2762 : "\alpha = x, y, z$.", &
2763 10624 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
2764 :
2765 10624 : NULLIFY (keyword)
2766 : CALL keyword_create(keyword, __LOCATION__, &
2767 : name="_SECTION_PARAMETERS_", &
2768 : description="Controls the activation of the SOC calculation.", &
2769 : default_l_val=.FALSE., &
2770 10624 : lone_keyword_l_val=.TRUE.)
2771 10624 : CALL section_add_keyword(section, keyword)
2772 10624 : CALL keyword_release(keyword)
2773 :
2774 : CALL keyword_create(keyword, __LOCATION__, name="SOC_WINDOW_OCC", &
2775 : description="Apply SOC only for states with eigenvalues below VBM "// &
2776 : "in the interval $[\varepsilon_\mathrm{VBM}-E_\mathrm{window\_occ}, \ "// &
2777 : "\varepsilon_\mathrm{VBM}]$. "// &
2778 : "to use for large systems to prevent numerical instabilities.", &
2779 : usage="SOC_WINDOW_OCC 5.0", &
2780 : default_r_val=-1.0_dp, &
2781 10624 : unit_str="eV")
2782 10624 : CALL section_add_keyword(section, keyword)
2783 10624 : CALL keyword_release(keyword)
2784 :
2785 : CALL keyword_create(keyword, __LOCATION__, name="SOC_WINDOW_VIRT", &
2786 : description="Apply SOC only for states with eigenvalues above CBM "// &
2787 : "in the interval $[\varepsilon_\mathrm{CBM},\ "// &
2788 : "\varepsilon_\mathrm{CBM}+E_\mathrm{window\_virt}]$, "// &
2789 : "to use for large systems to prevent numerical instabilities.", &
2790 : usage="SOC_WINDOW_VIRT 5.0", &
2791 : default_r_val=-1.0_dp, &
2792 10624 : unit_str="eV")
2793 10624 : CALL section_add_keyword(section, keyword)
2794 10624 : CALL keyword_release(keyword)
2795 :
2796 : CALL keyword_create(keyword, __LOCATION__, name="SOC_WINDOW_SMEARING", &
2797 : description="Width of the Fermi-like smoothing at the SOC energy-window edge. "// &
2798 : "Default reproduces the value of 1 eV. "// &
2799 : "only effective when at least one SOC window is active.", &
2800 : usage="SOC_WINDOW_SMEARING 1.0", &
2801 : default_r_val=cp_unit_to_cp2k(value=1.0_dp, unit_str="eV"), &
2802 10624 : unit_str="eV")
2803 10624 : CALL section_add_keyword(section, keyword)
2804 10624 : CALL keyword_release(keyword)
2805 :
2806 10624 : END SUBROUTINE create_soc_section
2807 :
2808 : ! **************************************************************************************************
2809 : !> \brief input section for computing the density of states and the projected density of states
2810 : !> \param section section to create
2811 : !> \par History
2812 : !> * 09.2023 created [Jan Wilhelm]
2813 : ! **************************************************************************************************
2814 10624 : SUBROUTINE create_dos_section(section)
2815 : TYPE(section_type), POINTER :: section
2816 :
2817 : TYPE(keyword_type), POINTER :: keyword
2818 : TYPE(section_type), POINTER :: subsection
2819 :
2820 10624 : CPASSERT(.NOT. ASSOCIATED(section))
2821 : CALL section_create(section, __LOCATION__, name="DOS", &
2822 : description="Parameters needed to calculate the density of states "// &
2823 : "(DOS) and the projected density of states (PDOS).", &
2824 10624 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
2825 :
2826 10624 : NULLIFY (keyword)
2827 : CALL keyword_create(keyword, __LOCATION__, &
2828 : name="_SECTION_PARAMETERS_", &
2829 : description="Controls the activation of the DOS calculation.", &
2830 : default_l_val=.FALSE., &
2831 10624 : lone_keyword_l_val=.TRUE.)
2832 10624 : CALL section_add_keyword(section, keyword)
2833 10624 : CALL keyword_release(keyword)
2834 :
2835 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_WINDOW", &
2836 : description="Print DOS and PDOS in the energy window "// &
2837 : "$[\varepsilon_\mathrm{VBM}-E_\mathrm{window}/2, "// &
2838 : "\varepsilon_\mathrm{CBM}+E_\mathrm{window}/2]$,"// &
2839 : " where VBM is the valence "// &
2840 : "band maximum (or highest occupied molecular orbital, HOMO, for "// &
2841 : "molecules) and CBM the conduction band minimum (or lowest "// &
2842 : "unoccupied molecular orbital, LUMO, for molecules).", &
2843 : usage="ENERGY_WINDOW 5.0", &
2844 : default_r_val=cp_unit_to_cp2k(value=10.0_dp, unit_str="eV"), &
2845 10624 : unit_str="eV")
2846 10624 : CALL section_add_keyword(section, keyword)
2847 10624 : CALL keyword_release(keyword)
2848 :
2849 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_STEP", &
2850 : description="Resolution of the energy E when computing the $\rho(E)$.", &
2851 : usage="ENERGY_STEP 0.01", &
2852 : default_r_val=cp_unit_to_cp2k(value=0.01_dp, unit_str="eV"), &
2853 10624 : unit_str="eV")
2854 10624 : CALL section_add_keyword(section, keyword)
2855 10624 : CALL keyword_release(keyword)
2856 :
2857 : CALL keyword_create(keyword, __LOCATION__, name="BROADENING", &
2858 : description="Broadening α in Gaussians used in the DOS; "// &
2859 : "$\rho(E) = \sum_n \exp(((E-\varepsilon_n)/\alpha)^2)/("// &
2860 : " \sqrt{2\pi} \alpha)$.", &
2861 : usage="BROADENING 0.01", &
2862 : default_r_val=cp_unit_to_cp2k(value=0.01_dp, unit_str="eV"), &
2863 10624 : unit_str="eV")
2864 10624 : CALL section_add_keyword(section, keyword)
2865 10624 : CALL keyword_release(keyword)
2866 :
2867 : CALL keyword_create( &
2868 : keyword, __LOCATION__, name="KPOINTS", &
2869 : description="Monkhorst-Pack k-point mesh of size N_x, N_y, N_z for calculating "// &
2870 : "the density of states (DOS). In GW, the KPOINT_DOS mesh is thus used as k-point "// &
2871 : "mesh for the self-energy. For non-periodic directions α, choose N_α = 1. "// &
2872 : "Automatic choice of the k-point mesh for negative "// &
2873 : "values, i.e. KPOINTS_DOS -1 -1 -1 (automatic choice: N_α = 1 in non-periodic "// &
2874 : "direction, 8 k-points in periodic direction). If you like to compute a "// &
2875 : "band structure along a k-path, you can specify the k-path in "// &
2876 : "&KPOINT_SET.", &
2877 : usage="KPOINTS N_x N_y N_z", &
2878 10624 : n_var=3, type_of_var=integer_t, default_i_vals=[-1, -1, -1])
2879 10624 : CALL section_add_keyword(section, keyword)
2880 10624 : CALL keyword_release(keyword)
2881 :
2882 10624 : NULLIFY (subsection)
2883 10624 : CALL create_ldos_section(subsection)
2884 10624 : CALL section_add_subsection(section, subsection)
2885 10624 : CALL section_release(subsection)
2886 :
2887 10624 : END SUBROUTINE create_dos_section
2888 :
2889 : ! **************************************************************************************************
2890 : !> \brief ...
2891 : !> \param section ...
2892 : ! **************************************************************************************************
2893 10624 : SUBROUTINE create_ldos_section(section)
2894 : TYPE(section_type), POINTER :: section
2895 :
2896 : TYPE(keyword_type), POINTER :: keyword
2897 :
2898 10624 : CPASSERT(.NOT. ASSOCIATED(section))
2899 : CALL section_create(section, __LOCATION__, name="LDOS", &
2900 : description="Parameters needed to calculate the local density "// &
2901 : "of states (LDOS). "// &
2902 : "The LDOS is computed as $\rho(\mathbf{r},E) = "// &
2903 : "\sum\limits_{n,\mathbf{k}}"// &
2904 : " |\psi_{n\mathbf{k}}(r)|^2\, w_\mathbf{k}\, g(E-\varepsilon_{n\mathbf{k}})$ "// &
2905 : "using the Gaussian weight function "// &
2906 : "$g(x) = \exp(x^2/\alpha^2)/(\sqrt{2\pi}\alpha)$, $\alpha$ is the broadening "// &
2907 : "from the &DOS section, and the k-point weight "// &
2908 : "$w_\mathbf{k}$. The k-mesh is taken from the &DOS section.", &
2909 10624 : n_keywords=2, repeats=.FALSE.)
2910 :
2911 10624 : NULLIFY (keyword)
2912 : CALL keyword_create(keyword, __LOCATION__, &
2913 : name="_SECTION_PARAMETERS_", &
2914 : description="Activates the local VBM CBM gap calculation.", &
2915 : default_l_val=.FALSE., &
2916 10624 : lone_keyword_l_val=.TRUE.)
2917 10624 : CALL section_add_keyword(section, keyword)
2918 10624 : CALL keyword_release(keyword)
2919 :
2920 : CALL keyword_create(keyword, __LOCATION__, name="INTEGRATION", &
2921 : description="Defines whether the LDOS is integrated along a "// &
2922 : "coordinate. As an example, for INTEGRATION Z, the LDOS "// &
2923 : "$\rho(x,y,E) = \int dz\, \rho(x,y,z,E)$ is computed.", &
2924 : usage="INTEGRATION Z", &
2925 : enum_c_vals=s2a("X", "Y", "Z", "NONE"), &
2926 : enum_i_vals=[int_ldos_x, int_ldos_y, int_ldos_z, int_ldos_none], &
2927 : enum_desc=s2a("Integrate over x coordinate (not yet implemented).", &
2928 : "Integrate over y coordinate (not yet implemented).", &
2929 : "Integrate over z coordinate.", &
2930 : "No integration, print cube file as function "// &
2931 : "of x,y,z (not yet implemented)."), &
2932 10624 : default_i_val=int_ldos_z)
2933 10624 : CALL section_add_keyword(section, keyword)
2934 10624 : CALL keyword_release(keyword)
2935 :
2936 : CALL keyword_create( &
2937 : keyword, __LOCATION__, name="BIN_MESH", &
2938 : description="Mesh of size n x m for binning the space coordinates x and y of "// &
2939 : "the LDOS $\rho(x,y,E)$. If -1, no binning is performed and the "// &
2940 : "fine x, y resolution of the electron density from SCF is used.", &
2941 : usage="BIN_MESH n m", &
2942 10624 : n_var=2, type_of_var=integer_t, default_i_vals=[10, 10])
2943 10624 : CALL section_add_keyword(section, keyword)
2944 10624 : CALL keyword_release(keyword)
2945 :
2946 10624 : END SUBROUTINE create_ldos_section
2947 :
2948 : ! **************************************************************************************************
2949 : !> \brief creates an input section for a tip scan calculation
2950 : !> \param section section to create
2951 : !> \par History
2952 : !> * 04.2021 created [JGH]
2953 : ! **************************************************************************************************
2954 10624 : SUBROUTINE create_tipscan_section(section)
2955 : TYPE(section_type), POINTER :: section
2956 :
2957 : TYPE(keyword_type), POINTER :: keyword
2958 :
2959 10624 : CPASSERT(.NOT. ASSOCIATED(section))
2960 : CALL section_create(section, __LOCATION__, name="TIP_SCAN", &
2961 : description="Parameters needed to set up a Tip Scan. "// &
2962 : "Needs external definition of tip induced field.", &
2963 10624 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
2964 :
2965 10624 : NULLIFY (keyword)
2966 :
2967 : CALL keyword_create(keyword, __LOCATION__, &
2968 : name="_SECTION_PARAMETERS_", &
2969 : description="Controls the activation of the Tip Scan procedure", &
2970 : default_l_val=.FALSE., &
2971 10624 : lone_keyword_l_val=.TRUE.)
2972 10624 : CALL section_add_keyword(section, keyword)
2973 10624 : CALL keyword_release(keyword)
2974 :
2975 : CALL keyword_create(keyword, __LOCATION__, name="SCAN_DIRECTION", &
2976 : description="Defines scan direction and scan type(line, plane).", &
2977 : usage="SCAN_DIRECTION XY", &
2978 : enum_c_vals=s2a("X", "Y", "Z", "XY", "XZ", "YZ", "XYZ"), &
2979 : enum_i_vals=[scan_x, scan_y, scan_z, scan_xy, scan_xz, scan_yz, scan_xyz], &
2980 10624 : default_i_val=scan_xy)
2981 10624 : CALL section_add_keyword(section, keyword)
2982 10624 : CALL keyword_release(keyword)
2983 :
2984 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT", &
2985 : description="The reference point to define the absolute position of the scan. ", &
2986 : usage="REFERENCE_POINT 0.0 0.0 1.0", &
2987 : n_var=3, default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp], type_of_var=real_t, &
2988 10624 : unit_str="angstrom")
2989 10624 : CALL section_add_keyword(section, keyword)
2990 10624 : CALL keyword_release(keyword)
2991 :
2992 : CALL keyword_create(keyword, __LOCATION__, name="SCAN_POINTS", &
2993 : description="Number of points calculated for each scan direction.", &
2994 : usage="SCAN_POINTS 20 20", &
2995 10624 : n_var=-1, type_of_var=integer_t)
2996 10624 : CALL section_add_keyword(section, keyword)
2997 10624 : CALL keyword_release(keyword)
2998 :
2999 : CALL keyword_create(keyword, __LOCATION__, name="SCAN_STEP", &
3000 : description="Step size for each scan direction.", &
3001 : usage="SCAN_STEP 0.01 0.01", &
3002 10624 : n_var=-1, type_of_var=real_t, unit_str="angstrom")
3003 10624 : CALL section_add_keyword(section, keyword)
3004 10624 : CALL keyword_release(keyword)
3005 :
3006 : CALL keyword_create(keyword, __LOCATION__, name="TIP_FILENAME", &
3007 : description="Filename of tip potential defined in cube file format.", &
3008 : usage="TIP_FILENAME <filename>", &
3009 10624 : type_of_var=lchar_t)
3010 10624 : CALL section_add_keyword(section, keyword)
3011 10624 : CALL keyword_release(keyword)
3012 :
3013 10624 : END SUBROUTINE create_tipscan_section
3014 :
3015 : ! **************************************************************************************************
3016 : !> \brief ...
3017 : !> \param section ...
3018 : !> \param section_name ...
3019 : !> \author Shridhar Shanbhag
3020 : ! **************************************************************************************************
3021 10624 : SUBROUTINE create_floquet_section(section)
3022 : TYPE(section_type), POINTER :: section
3023 :
3024 : TYPE(keyword_type), POINTER :: keyword
3025 :
3026 : CALL section_create(section, __LOCATION__, name="FLOQUET", &
3027 : description="Parameters controlling the calculation of the "// &
3028 : "Floquet band structure and Quasi-energies of a system driven "// &
3029 : "by a periodic monochromatic electric field with any arbitrary "// &
3030 : "polarisation state.", &
3031 10624 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
3032 10624 : NULLIFY (keyword)
3033 :
3034 : CALL keyword_create(keyword, __LOCATION__, name="AMPLITUDE", &
3035 : description="Electric field amplitude of the monochromatic light.", &
3036 : usage="AMPLITUDE [Vm-1] 1.0E9", n_var=1, type_of_var=real_t, &
3037 10624 : unit_str="Vm-1", default_r_val=0.0_dp)
3038 10624 : CALL section_add_keyword(section, keyword)
3039 10624 : CALL keyword_release(keyword)
3040 :
3041 : CALL keyword_create(keyword, __LOCATION__, name="FREQUENCY", &
3042 : description="Frequency of the electric field for Floquet calculations "// &
3043 : "expressed in terms of the energy of a photon in eV.", &
3044 : usage="FREQUENCY 1.5", unit_str="eV", n_var=1, type_of_var=real_t, &
3045 10624 : default_r_val=cp_unit_to_cp2k(value=1.0_dp, unit_str="eV"))
3046 10624 : CALL section_add_keyword(section, keyword)
3047 10624 : CALL keyword_release(keyword)
3048 :
3049 : CALL keyword_create(keyword, __LOCATION__, name="POLARISATION", &
3050 : description="Polarisation vector of the input light. The "// &
3051 : "amplitude in each direction is the product of the AMPLITUDE "// &
3052 : "and the POLARISATION vector component. Eg. for light polarized "// &
3053 : "in the x direction, use 1 0 0. For left-circularly polarized "// &
3054 : "light travelling in the +z direction use 1 1 0 and set "// &
3055 : "PHASE_OFFSET 0 0.5 0 for a +π/2 offset", &
3056 : usage="POLARISATION 0.0 0.0 1.0", &
3057 10624 : default_r_vals=[0.0_dp, 0.0_dp, 1.0_dp])
3058 10624 : CALL section_add_keyword(section, keyword)
3059 10624 : CALL keyword_release(keyword)
3060 :
3061 : CALL keyword_create(keyword, __LOCATION__, name="PHASE_OFFSETS", &
3062 : description="Phase offset of the electric field in the "// &
3063 : "x, y, and z directions given in multiples of π. For "// &
3064 : "linearly polarized light, use 0 0 0 and for left-circularly "// &
3065 : "polarized light travelling in the +z direction use "// &
3066 : "PHASE_OFFSET 0.0 0.5 0 ", &
3067 : usage="PHASE_OFFSETS 0.5 0 0", &
3068 10624 : default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp])
3069 10624 : CALL section_add_keyword(section, keyword)
3070 10624 : CALL keyword_release(keyword)
3071 :
3072 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FLOQUET_INDEX", &
3073 : description="Largest absolute Floquet index up to which "// &
3074 : "Floquet Hamiltonian is truncated. Use a larger value to "// &
3075 : "ensure convergence at higher computational cost and a "// &
3076 : "smaller value for faster computation. EPS_FLOQUET checks "// &
3077 : "to ensure that the error due to truncation is small.", &
3078 : usage="MAX_FLOQUET_INDEX 50", &
3079 10624 : default_i_val=50)
3080 10624 : CALL section_add_keyword(section, keyword)
3081 10624 : CALL keyword_release(keyword)
3082 :
3083 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FLOQUET", &
3084 : description="Threshold on the error due to truncation of "// &
3085 : "the Floquet Hamiltonian. Used to verify that MAX_FLOQUET_INDEX "// &
3086 : "is large enough that truncation errors are small. "// &
3087 : "If negative, the check is removed (not recommended).", &
3088 10624 : usage="EPS_FLOQUET 1.e-10", default_r_val=1.0e-10_dp)
3089 10624 : CALL section_add_keyword(section, keyword)
3090 10624 : CALL keyword_release(keyword)
3091 :
3092 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_WINDOW", &
3093 : description="Half-width of the energy range, in eV, centred "// &
3094 : "on the Fermi level, over which the Floquet spectral "// &
3095 : "function is evaluated.", &
3096 : usage="ENERGY_WINDOW 5.0", &
3097 : default_r_val=cp_unit_to_cp2k(value=10.0_dp, unit_str="eV"), &
3098 10624 : unit_str="eV")
3099 10624 : CALL section_add_keyword(section, keyword)
3100 10624 : CALL keyword_release(keyword)
3101 :
3102 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_STEP", &
3103 : description="Resolution of the energy E used to compute the "// &
3104 : "spectral function within the energy window.", &
3105 : usage="ENERGY_STEP 0.01", &
3106 : default_r_val=cp_unit_to_cp2k(value=0.01_dp, unit_str="eV"), &
3107 10624 : unit_str="eV")
3108 10624 : CALL section_add_keyword(section, keyword)
3109 10624 : CALL keyword_release(keyword)
3110 :
3111 : CALL keyword_create(keyword, __LOCATION__, name="BROADENING", &
3112 : description="Lorentzian broadening applied to the peaks of the "// &
3113 : "Floquet spectral function.", &
3114 : usage="BROADENING 0.02", &
3115 : default_r_val=cp_unit_to_cp2k(value=0.02_dp, unit_str="eV"), &
3116 10624 : unit_str="eV")
3117 10624 : CALL section_add_keyword(section, keyword)
3118 10624 : CALL keyword_release(keyword)
3119 :
3120 : CALL keyword_create(keyword, __LOCATION__, name="TEMPERATURE", &
3121 : description="Electronic temperature (in K) of the wide-band fermion "// &
3122 : "bath used to weight the Floquet DOS by Fermi-Dirac occupations, adding "// &
3123 : "an occupied spectral-weight column f(E)*A(E) to the DOS file. If "// &
3124 : "negative (default), that column is not written.", &
3125 10624 : usage="TEMPERATURE 300.0", default_r_val=-1.0_dp)
3126 10624 : CALL section_add_keyword(section, keyword)
3127 10624 : CALL keyword_release(keyword)
3128 :
3129 : CALL keyword_create(keyword, __LOCATION__, name="FLOQUET_DOS_FILE_NAME", &
3130 : description="File name used for the Floquet spectral function.", &
3131 : usage="FLOQUET_DOS_FILE_NAME FLOQUET_DOS", &
3132 10624 : default_lc_val="FLOQUET_DOS")
3133 10624 : CALL section_add_keyword(section, keyword)
3134 10624 : CALL keyword_release(keyword)
3135 :
3136 : CALL keyword_create(keyword, __LOCATION__, name="QUASI_ENERGIES_FILE_NAME", &
3137 : description="File name used for the Floquet quasi-energies.", &
3138 : usage="QUASI_ENERGIES_FILE_NAME QUASI_ENERGIES", &
3139 10624 : default_lc_val="QUASI_ENERGIES")
3140 10624 : CALL section_add_keyword(section, keyword)
3141 10624 : CALL keyword_release(keyword)
3142 :
3143 : CALL keyword_create(keyword, __LOCATION__, name="FLOQUET_BS_FILE_NAME", &
3144 : description="File name used for the Floquet m=0 (central-sector) "// &
3145 : "band structure.", &
3146 : usage="FLOQUET_BS_FILE_NAME FLOQUET_BANDSTRUCTURE", &
3147 10624 : default_lc_val="FLOQUET_BANDSTRUCTURE")
3148 10624 : CALL section_add_keyword(section, keyword)
3149 10624 : CALL keyword_release(keyword)
3150 :
3151 : CALL keyword_create(keyword, __LOCATION__, name="MEM_FILL_FRACTION", &
3152 : description="Fraction of the computation memory that may be filled "// &
3153 : "by Floquet Hamiltonian matrices. Reduce if process gets OOMP killed.", &
3154 10624 : usage="MEM_FILL_FRACTION 0.5", default_r_val=0.8_dp)
3155 10624 : CALL section_add_keyword(section, keyword)
3156 10624 : CALL keyword_release(keyword)
3157 :
3158 10624 : END SUBROUTINE create_floquet_section
3159 :
3160 : END MODULE input_cp2k_properties_dft
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