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 10262 : 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 10262 : 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 10262 : n_keywords=0, n_subsections=6, repeats=.FALSE.)
99 :
100 10262 : NULLIFY (subsection, keyword)
101 :
102 10262 : CALL create_linres_section(subsection, create_subsections=.TRUE.)
103 10262 : CALL section_add_subsection(section, subsection)
104 10262 : CALL section_release(subsection)
105 :
106 10262 : CALL create_et_coupling_section(subsection)
107 10262 : CALL section_add_subsection(section, subsection)
108 10262 : CALL section_release(subsection)
109 :
110 10262 : CALL create_resp_section(subsection)
111 10262 : CALL section_add_subsection(section, subsection)
112 10262 : CALL section_release(subsection)
113 :
114 10262 : CALL create_atprop_section(subsection)
115 10262 : CALL section_add_subsection(section, subsection)
116 10262 : 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 10262 : 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 10262 : default_i_val=do_full_density)
129 10262 : CALL section_add_keyword(subsection, keyword)
130 10262 : CALL keyword_release(keyword)
131 10262 : CALL section_add_subsection(section, subsection)
132 10262 : CALL section_release(subsection)
133 :
134 10262 : CALL create_tddfpt2_section(subsection)
135 10262 : CALL section_add_subsection(section, subsection)
136 10262 : CALL section_release(subsection)
137 :
138 10262 : CALL create_rixs_section(subsection)
139 10262 : CALL section_add_subsection(section, subsection)
140 10262 : CALL section_release(subsection)
141 :
142 10262 : CALL create_kubo_transport_section(subsection)
143 10262 : CALL section_add_subsection(section, subsection)
144 10262 : CALL section_release(subsection)
145 :
146 10262 : CALL create_bandstructure_section(subsection)
147 10262 : CALL section_add_subsection(section, subsection)
148 10262 : CALL section_release(subsection)
149 :
150 10262 : CALL create_tipscan_section(subsection)
151 10262 : CALL section_add_subsection(section, subsection)
152 10262 : CALL section_release(subsection)
153 :
154 10262 : END SUBROUTINE create_properties_section
155 :
156 : ! **************************************************************************************************
157 : !> \brief creates the input structure used to activate finite-volume Kubo transport
158 : ! **************************************************************************************************
159 :
160 10262 : SUBROUTINE create_kubo_transport_section(section)
161 : TYPE(section_type), POINTER :: section
162 : TYPE(keyword_type), POINTER :: keyword
163 :
164 10262 : CPASSERT(.NOT. ASSOCIATED(section))
165 :
166 10262 : 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 20524 : 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 10262 : lone_keyword_l_val=.TRUE.)
180 10262 : CALL section_add_keyword(section, keyword)
181 10262 : 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 10262 : n_var=1, type_of_var=char_t, default_c_val="DIAGONALIZATION")
189 10262 : CALL section_add_keyword(section, keyword)
190 10262 : 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 10262 : n_var=1, type_of_var=real_t, unit_str="K")
197 10262 : CALL section_add_keyword(section, keyword)
198 10262 : 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 10262 : n_var=1, type_of_var=real_t, unit_str="K")
206 10262 : CALL section_add_keyword(section, keyword)
207 10262 : 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 10262 : unit_str="hartree")
215 10262 : CALL section_add_keyword(section, keyword)
216 10262 : 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 10262 : n_var=1, type_of_var=real_t, unit_str="hartree")
223 10262 : CALL section_add_keyword(section, keyword)
224 10262 : 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 10262 : default_i_val=200, n_var=1, type_of_var=integer_t)
230 10262 : CALL section_add_keyword(section, keyword)
231 10262 : 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 10262 : default_i_val=10000, n_var=1, type_of_var=integer_t)
237 10262 : CALL section_add_keyword(section, keyword)
238 10262 : CALL keyword_release(keyword)
239 :
240 10262 : 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 10262 : 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 10262 : CPASSERT(.NOT. ASSOCIATED(section))
253 :
254 10262 : 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 20524 : 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 10262 : lone_keyword_l_val=.TRUE.)
266 10262 : CALL section_add_keyword(section, keyword)
267 10262 : 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 10262 : n_var=1, type_of_var=integer_t, default_i_val=-1)
274 10262 : CALL section_add_keyword(section, keyword)
275 10262 : 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 10262 : n_var=1, type_of_var=integer_t, default_i_val=-1)
283 10262 : CALL section_add_keyword(section, keyword)
284 10262 : CALL keyword_release(keyword)
285 :
286 10262 : CALL create_tddfpt2_section(subsection)
287 10262 : CALL section_add_subsection(section, subsection)
288 10262 : CALL section_release(subsection)
289 :
290 10262 : CALL create_xas_tdp_section(subsection)
291 10262 : CALL section_add_subsection(section, subsection)
292 10262 : CALL section_release(subsection)
293 :
294 : CALL section_create(subsection, __LOCATION__, "PRINT", "Controls the printing of information "// &
295 10262 : "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 10262 : common_iter_levels=3)
302 10262 : CALL section_add_subsection(subsection, print_key)
303 10262 : CALL section_release(print_key)
304 :
305 10262 : CALL section_add_subsection(section, subsection)
306 10262 : CALL section_release(subsection)
307 :
308 10262 : 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 30786 : 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 30786 : NULLIFY (keyword, print_key)
332 :
333 30786 : IF (PRESENT(default_set_tdlr)) THEN
334 20524 : def_egap = 0.02_dp
335 20524 : def_eps = 1.0e-10_dp
336 20524 : def_eps_filter = 1.0e-15_dp
337 20524 : def_max_iter = 100
338 20524 : def_precond = ot_precond_full_single_inverse
339 20524 : desc = "Controls the parameters of the LINRES force calculations for excited states."
340 : ELSE
341 10262 : def_egap = 0.2_dp
342 10262 : def_eps = 1.e-6_dp
343 10262 : def_eps_filter = 0.0_dp
344 10262 : def_max_iter = 50
345 10262 : def_precond = ot_precond_none
346 10262 : desc = "The linear response is used to calculate one of the following properties: nmr, epr, raman, ..."
347 : END IF
348 :
349 30786 : CPASSERT(.NOT. ASSOCIATED(section))
350 : CALL section_create(section, __LOCATION__, name="linres", &
351 : description=desc, n_keywords=5, n_subsections=2, repeats=.FALSE., &
352 61572 : citations=[Putrino2000])
353 :
354 : CALL keyword_create(keyword, __LOCATION__, name="EPS", &
355 : description="target accuracy for the convergence of the conjugate gradient.", &
356 30786 : usage="EPS 1.e-6", default_r_val=def_eps)
357 30786 : CALL section_add_keyword(section, keyword)
358 30786 : CALL keyword_release(keyword)
359 :
360 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
361 : description="Filter threshold for response density matrix.", &
362 30786 : usage="EPS_FILTER 1.e-8", default_r_val=def_eps_filter)
363 30786 : CALL section_add_keyword(section, keyword)
364 30786 : 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 30786 : usage="MAX_ITER 200", default_i_val=def_max_iter)
369 30786 : CALL section_add_keyword(section, keyword)
370 30786 : 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 30786 : usage="RESTART_EVERY 200", default_i_val=50)
375 30786 : CALL section_add_keyword(section, keyword)
376 30786 : 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 30786 : ot_precond_full_kinetic, ot_precond_s_inverse, ot_precond_none])
401 30786 : CALL section_add_keyword(section, keyword)
402 30786 : 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 30786 : default_r_val=def_egap)
408 30786 : CALL section_add_keyword(section, keyword)
409 30786 : 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 30786 : usage="EVERY_N_STEP 50", default_i_val=1)
414 30786 : CALL section_add_keyword(section, keyword)
415 30786 : 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 30786 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
421 30786 : CALL section_add_keyword(section, keyword)
422 30786 : 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 61572 : type_of_var=lchar_t)
430 30786 : CALL section_add_keyword(section, keyword)
431 30786 : CALL keyword_release(keyword)
432 :
433 30786 : IF (create_subsections) THEN
434 10262 : NULLIFY (subsection)
435 :
436 10262 : CALL create_localize_section(subsection)
437 10262 : CALL section_add_subsection(section, subsection)
438 10262 : CALL section_release(subsection)
439 :
440 10262 : CALL create_current_section(subsection)
441 10262 : CALL section_add_subsection(section, subsection)
442 10262 : CALL section_release(subsection)
443 :
444 10262 : CALL create_nmr_section(subsection)
445 10262 : CALL section_add_subsection(section, subsection)
446 10262 : CALL section_release(subsection)
447 :
448 10262 : CALL create_spin_spin_section(subsection)
449 10262 : CALL section_add_subsection(section, subsection)
450 10262 : CALL section_release(subsection)
451 :
452 10262 : CALL create_epr_section(subsection)
453 10262 : CALL section_add_subsection(section, subsection)
454 10262 : CALL section_release(subsection)
455 :
456 10262 : CALL create_polarizability_section(subsection)
457 10262 : CALL section_add_subsection(section, subsection)
458 10262 : CALL section_release(subsection)
459 :
460 10262 : CALL create_dcdr_section(subsection)
461 10262 : CALL section_add_subsection(section, subsection)
462 10262 : CALL section_release(subsection)
463 :
464 10262 : CALL create_vcd_section(subsection)
465 10262 : CALL section_add_subsection(section, subsection)
466 10262 : CALL section_release(subsection)
467 :
468 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
469 : description="printing of information during the linear response calculation", &
470 10262 : 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 10262 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
476 10262 : CALL section_add_subsection(subsection, print_key)
477 10262 : 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 10262 : add_last=add_last_numeric, each_iter_values=[3], filename="")
487 10262 : CALL section_add_subsection(subsection, print_key)
488 10262 : CALL section_release(print_key)
489 :
490 10262 : CALL section_add_subsection(section, subsection)
491 10262 : CALL section_release(subsection)
492 :
493 : END IF
494 :
495 30786 : 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 10262 : 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 10262 : failure = .FALSE.
512 10262 : NULLIFY (keyword, print_key, subsection)
513 :
514 10262 : 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 10262 : 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 : usage="&DCDR T", &
524 : default_l_val=.FALSE., &
525 10262 : lone_keyword_l_val=.TRUE.)
526 10262 : CALL section_add_keyword(section, keyword)
527 10262 : CALL keyword_release(keyword)
528 :
529 : CALL keyword_create(keyword, __LOCATION__, name="LIST_OF_ATOMS", &
530 : description="Specifies a list of atoms.", &
531 : usage="LIST_OF_ATOMS {integer} {integer} .. {integer}", repeats=.TRUE., &
532 10262 : n_var=-1, type_of_var=integer_t)
533 10262 : CALL section_add_keyword(section, keyword)
534 10262 : CALL keyword_release(keyword)
535 :
536 : CALL keyword_create(keyword, __LOCATION__, name="DISTRIBUTED_ORIGIN", &
537 : variants=["DO_GAUGE"], &
538 : description="Use the distributed origin (DO) gauge?", &
539 : usage="DISTRIBUTED_ORIGIN T", &
540 20524 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
541 10262 : CALL section_add_keyword(section, keyword)
542 10262 : CALL keyword_release(keyword)
543 :
544 : CALL keyword_create(keyword, __LOCATION__, name="ORBITAL_CENTER", &
545 : description="The orbital center.", &
546 : usage="ORBITAL_CENTER WANNIER", &
547 : default_i_val=current_orb_center_wannier, &
548 : enum_c_vals=s2a("WANNIER", "COMMON", "ATOM", "BOX"), &
549 : enum_desc=s2a("Use the Wannier centers.", &
550 : "Use a common center (works only for an isolate molecule).", &
551 : "Use the atoms as center.", &
552 : "Boxing."), &
553 : enum_i_vals=[current_orb_center_wannier, current_orb_center_common, &
554 10262 : current_orb_center_atom, current_orb_center_box])
555 10262 : CALL section_add_keyword(section, keyword)
556 10262 : CALL keyword_release(keyword)
557 :
558 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE", &
559 : description="Gauge origin of the velocity gauge factor.", &
560 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
561 : enum_desc=s2a("Use Center of Mass", &
562 : "Use Center of Atomic Charges", &
563 : "Use User-defined Point", &
564 : "Use Origin of Coordinate System"), &
565 : enum_i_vals=[use_mom_ref_com, &
566 : use_mom_ref_coac, &
567 : use_mom_ref_user, &
568 : use_mom_ref_zero], &
569 10262 : default_i_val=use_mom_ref_zero)
570 10262 : CALL section_add_keyword(section, keyword)
571 10262 : CALL keyword_release(keyword)
572 :
573 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT", &
574 : description="User-defined reference point of the velocity gauge factor.", &
575 : usage="REFERENCE_POINT x y z", &
576 10262 : repeats=.FALSE., n_var=3, type_of_var=real_t, unit_str='bohr')
577 10262 : CALL section_add_keyword(section, keyword)
578 10262 : CALL keyword_release(keyword)
579 :
580 : CALL keyword_create(keyword, __LOCATION__, name="Z_MATRIX_METHOD", &
581 : description="Use Z_matrix method to solve the response equation", &
582 : usage="Z_MATRIX_METHOD T", &
583 10262 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
584 10262 : CALL section_add_keyword(section, keyword)
585 10262 : CALL keyword_release(keyword)
586 :
587 : CALL keyword_create(keyword, __LOCATION__, name="APT_FD", &
588 : description="Use numerical differentiation to compute the APT, "// &
589 : "switches off the calculation of dcdr analytical derivatives. "// &
590 : "Requires RUN_TYPE = ENERGY_FORCE or MD.", &
591 : usage="APT_FD T", &
592 10262 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
593 10262 : CALL section_add_keyword(section, keyword)
594 10262 : CALL keyword_release(keyword)
595 :
596 : CALL keyword_create(keyword, __LOCATION__, name="APT_FD_DE", &
597 : description="Electric field strength (atomic units) to use for finite differences", &
598 : repeats=.FALSE., &
599 : n_var=1, &
600 : type_of_var=real_t, &
601 : default_r_val=0.0003_dp, &
602 10262 : usage="APT_FD_DE 1.0E-4")
603 10262 : CALL section_add_keyword(section, keyword)
604 10262 : CALL keyword_release(keyword)
605 :
606 : CALL keyword_create(keyword, __LOCATION__, name="APT_FD_METHOD", &
607 : description="Numerical differentiation method", &
608 : usage="APT_FD_METHOD FD", &
609 : default_i_val=1, &
610 : !enum_c_vals=s2a("FD", "2PNT"), &
611 : enum_c_vals=s2a("2PNT"), &
612 : !enum_desc=s2a("Forward differences.", &
613 : ! "Symmetric two-point differences."), &
614 : enum_desc=s2a("Symmetric two-point differences."), &
615 : !enum_i_vals=(/0, 1/))
616 10262 : enum_i_vals=[1])
617 10262 : CALL section_add_keyword(section, keyword)
618 10262 : CALL keyword_release(keyword)
619 :
620 10262 : NULLIFY (subsection)
621 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
622 : description="print results of the magnetic dipole moment calculation", &
623 10262 : repeats=.FALSE.)
624 :
625 : CALL cp_print_key_section_create(print_key, __LOCATION__, "APT", &
626 : description="Controls the printing of the electric dipole gradient", &
627 10262 : print_level=low_print_level, add_last=add_last_numeric, filename="")
628 10262 : CALL section_add_subsection(subsection, print_key)
629 10262 : CALL section_release(print_key)
630 :
631 10262 : CALL section_add_subsection(section, subsection)
632 10262 : CALL section_release(subsection)
633 :
634 10262 : NULLIFY (subsection)
635 10262 : CALL create_interp_section(subsection)
636 10262 : CALL section_add_subsection(section, subsection)
637 10262 : CALL section_release(subsection)
638 :
639 : END IF
640 :
641 10262 : END SUBROUTINE create_dcdr_section
642 :
643 : ! **************************************************************************************************
644 : !> \brief creates the input structure used to activate
645 : !> calculation of VCD spectra using DFPT
646 : !> \param section ...
647 : !> \author Sandra Luber, Tomas Zimmermann, Edward Ditler
648 : ! **************************************************************************************************
649 10262 : SUBROUTINE create_vcd_section(section)
650 :
651 : TYPE(section_type), POINTER :: section
652 :
653 : TYPE(keyword_type), POINTER :: keyword
654 : TYPE(section_type), POINTER :: print_key, subsection
655 :
656 10262 : NULLIFY (keyword, print_key, subsection)
657 :
658 10262 : CPASSERT(.NOT. ASSOCIATED(section))
659 :
660 : CALL section_create(section, __LOCATION__, name="VCD", &
661 : description="Carry out a VCD calculation.", &
662 10262 : n_keywords=50, n_subsections=1, repeats=.FALSE.)
663 :
664 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
665 : description="controls the activation of the APT/AAT calculation", &
666 : usage="&VCD T", &
667 : default_l_val=.FALSE., &
668 10262 : lone_keyword_l_val=.TRUE.)
669 10262 : CALL section_add_keyword(section, keyword)
670 10262 : CALL keyword_release(keyword)
671 :
672 : CALL keyword_create(keyword, __LOCATION__, name="LIST_OF_ATOMS", &
673 : description="Specifies a list of atoms.", &
674 : usage="LIST_OF_ATOMS {integer} {integer} .. {integer}", repeats=.TRUE., &
675 10262 : n_var=-1, type_of_var=integer_t)
676 10262 : CALL section_add_keyword(section, keyword)
677 10262 : CALL keyword_release(keyword)
678 :
679 : CALL keyword_create(keyword, __LOCATION__, name="DISTRIBUTED_ORIGIN", &
680 : variants=["DO_GAUGE"], &
681 : description="Use the distributed origin (DO) gauge?", &
682 : usage="DISTRIBUTED_ORIGIN T", &
683 20524 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
684 10262 : CALL section_add_keyword(section, keyword)
685 10262 : CALL keyword_release(keyword)
686 :
687 : CALL keyword_create(keyword, __LOCATION__, name="ORIGIN_DEPENDENT_MFP", &
688 : description="Use the origin dependent MFP operator.", &
689 : usage="ORIGIN_DEPENDENT_MFP T", &
690 10262 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
691 10262 : CALL section_add_keyword(section, keyword)
692 10262 : CALL keyword_release(keyword)
693 :
694 : CALL keyword_create(keyword, __LOCATION__, name="ORBITAL_CENTER", &
695 : description="The orbital center.", &
696 : usage="ORBITAL_CENTER WANNIER", &
697 : default_i_val=current_orb_center_wannier, &
698 : enum_c_vals=s2a("WANNIER", "COMMON", "ATOM", "BOX"), &
699 : enum_desc=s2a("Use the Wannier centers.", &
700 : "Use a common center (works only for an isolate molecule).", &
701 : "Use the atoms as center.", &
702 : "Boxing."), &
703 : enum_i_vals=[current_orb_center_wannier, current_orb_center_common, &
704 10262 : current_orb_center_atom, current_orb_center_box])
705 10262 : CALL section_add_keyword(section, keyword)
706 10262 : CALL keyword_release(keyword)
707 :
708 : ! The origin of the magnetic dipole operator (r - MAGNETIC_ORIGIN) x momentum
709 : CALL keyword_create(keyword, __LOCATION__, name="MAGNETIC_ORIGIN", &
710 : description="Gauge origin of the magnetic dipole operator.", &
711 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
712 : enum_desc=s2a("Use Center of Mass", &
713 : "Use Center of Atomic Charges", &
714 : "Use User-defined Point", &
715 : "Use Origin of Coordinate System"), &
716 : enum_i_vals=[use_mom_ref_com, &
717 : use_mom_ref_coac, &
718 : use_mom_ref_user, &
719 : use_mom_ref_zero], &
720 10262 : default_i_val=use_mom_ref_zero)
721 10262 : CALL section_add_keyword(section, keyword)
722 10262 : CALL keyword_release(keyword)
723 :
724 : CALL keyword_create(keyword, __LOCATION__, name="MAGNETIC_ORIGIN_REFERENCE", &
725 : description="User-defined reference point of the magnetic dipole operator.", &
726 : usage="MAGNETIC_ORIGIN_REFERENCE x y z", &
727 10262 : repeats=.FALSE., n_var=3, type_of_var=real_t, unit_str='bohr')
728 10262 : CALL section_add_keyword(section, keyword)
729 10262 : CALL keyword_release(keyword)
730 :
731 : ! The origin of the coordinate system
732 : CALL keyword_create(keyword, __LOCATION__, name="SPATIAL_ORIGIN", &
733 : description="Gauge origin of the velocity gauge factor/spatial origin.", &
734 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
735 : enum_desc=s2a("Use Center of Mass", &
736 : "Use Center of Atomic Charges", &
737 : "Use User-defined Point", &
738 : "Use Origin of Coordinate System"), &
739 : enum_i_vals=[use_mom_ref_com, &
740 : use_mom_ref_coac, &
741 : use_mom_ref_user, &
742 : use_mom_ref_zero], &
743 10262 : default_i_val=use_mom_ref_zero)
744 10262 : CALL section_add_keyword(section, keyword)
745 10262 : CALL keyword_release(keyword)
746 :
747 : CALL keyword_create(keyword, __LOCATION__, name="SPATIAL_ORIGIN_REFERENCE", &
748 : description="User-defined reference point of the velocity gauge factor/spatial origin.", &
749 : usage="SPATIAL_ORIGIN_REFERENCE x y z", &
750 10262 : repeats=.FALSE., n_var=3, type_of_var=real_t, unit_str='bohr')
751 10262 : CALL section_add_keyword(section, keyword)
752 10262 : CALL keyword_release(keyword)
753 :
754 10262 : NULLIFY (subsection)
755 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
756 : description="print results of the magnetic dipole moment calculation", &
757 10262 : repeats=.FALSE.)
758 :
759 : CALL cp_print_key_section_create(print_key, __LOCATION__, "VCD", &
760 : description="Controls the printing of the APTs and AATs", &
761 10262 : print_level=low_print_level, add_last=add_last_numeric, filename="")
762 10262 : CALL section_add_subsection(subsection, print_key)
763 10262 : CALL section_release(print_key)
764 :
765 10262 : CALL section_add_subsection(section, subsection)
766 10262 : CALL section_release(subsection)
767 :
768 10262 : NULLIFY (subsection)
769 10262 : CALL create_interp_section(subsection)
770 10262 : CALL section_add_subsection(section, subsection)
771 10262 : CALL section_release(subsection)
772 :
773 10262 : END SUBROUTINE create_vcd_section
774 :
775 : ! **************************************************************************************************
776 : !> \brief creates the input structure used to activate
777 : !> calculation of induced current DFPT
778 : !> Available properties : none
779 : !> \param section the section to create
780 : !> \author MI/VW
781 : ! **************************************************************************************************
782 10262 : SUBROUTINE create_current_section(section)
783 : TYPE(section_type), POINTER :: section
784 :
785 : TYPE(keyword_type), POINTER :: keyword
786 : TYPE(section_type), POINTER :: print_key, subsection
787 :
788 10262 : NULLIFY (keyword, print_key, subsection)
789 :
790 10262 : CPASSERT(.NOT. ASSOCIATED(section))
791 : CALL section_create(section, __LOCATION__, name="current", &
792 : description="The induced current density is calculated by DFPT.", &
793 : n_keywords=4, n_subsections=1, repeats=.FALSE., &
794 30786 : citations=[Sebastiani2001, Weber2009])
795 :
796 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
797 : description="controls the activation of the induced current calculation", &
798 : usage="&CURRENT T", &
799 : default_l_val=.FALSE., &
800 10262 : lone_keyword_l_val=.TRUE.)
801 10262 : CALL section_add_keyword(section, keyword)
802 10262 : CALL keyword_release(keyword)
803 :
804 : CALL keyword_create(keyword, __LOCATION__, name="GAUGE", &
805 : description="The gauge used to compute the induced current within GAPW.", &
806 : usage="GAUGE R", &
807 : default_i_val=current_gauge_r_and_step_func, &
808 : enum_c_vals=s2a("R", "R_AND_STEP_FUNCTION", "ATOM"), &
809 : enum_desc=s2a("Position gauge (doesnt work well).", &
810 : "Position and step function for the soft and the local parts, respectively.", &
811 : "Atoms."), &
812 10262 : enum_i_vals=[current_gauge_r, current_gauge_r_and_step_func, current_gauge_atom])
813 10262 : CALL section_add_keyword(section, keyword)
814 10262 : CALL keyword_release(keyword)
815 :
816 : CALL keyword_create(keyword, __LOCATION__, name="GAUGE_ATOM_RADIUS", &
817 : description="Build the gauge=atom using only the atoms within this radius.", &
818 : usage="GAUGE_ATOM_RADIUS 10.0", &
819 : type_of_var=real_t, &
820 : default_r_val=cp_unit_to_cp2k(value=4.0_dp, unit_str="angstrom"), &
821 10262 : unit_str="angstrom")
822 10262 : CALL section_add_keyword(section, keyword)
823 10262 : CALL keyword_release(keyword)
824 :
825 : CALL keyword_create(keyword, __LOCATION__, name="USE_OLD_GAUGE_ATOM", &
826 : description="Use the old way to compute the gauge.", &
827 : usage="USE_OLD_GAUGE_ATOM T", &
828 10262 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
829 10262 : CALL section_add_keyword(section, keyword)
830 10262 : CALL keyword_release(keyword)
831 :
832 : CALL keyword_create(keyword, __LOCATION__, name="ORBITAL_CENTER", &
833 : description="The orbital center.", &
834 : usage="ORBITAL_CENTER WANNIER", &
835 : default_i_val=current_orb_center_wannier, &
836 : enum_c_vals=s2a("WANNIER", "COMMON", "ATOM", "BOX"), &
837 : enum_desc=s2a("Use the Wannier centers.", &
838 : "Use a common center (works only for an isolate molecule).", &
839 : "Use the atoms as center.", &
840 : "Boxing."), &
841 : enum_i_vals=[current_orb_center_wannier, current_orb_center_common, &
842 10262 : current_orb_center_atom, current_orb_center_box])
843 10262 : CALL section_add_keyword(section, keyword)
844 10262 : CALL keyword_release(keyword)
845 :
846 : CALL keyword_create(keyword, __LOCATION__, name="COMMON_CENTER", &
847 : description="The common center ", usage="COMMON_CENTER 0.0 1.0 0.0", &
848 : n_var=3, default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp], type_of_var=real_t, &
849 10262 : unit_str="angstrom")
850 10262 : CALL section_add_keyword(section, keyword)
851 10262 : CALL keyword_release(keyword)
852 :
853 : CALL keyword_create(keyword, __LOCATION__, name="NBOX", &
854 : description="How many boxes along each directions ", usage="NBOX 6 6 5", &
855 10262 : n_var=3, default_i_vals=[4, 4, 4], type_of_var=integer_t)
856 10262 : CALL section_add_keyword(section, keyword)
857 10262 : CALL keyword_release(keyword)
858 :
859 : CALL keyword_create(keyword, __LOCATION__, name="CHI_PBC", &
860 : description="Calculate the succeptibility correction to the shift with PBC", &
861 : usage="CHI_PBC T", &
862 10262 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
863 10262 : CALL section_add_keyword(section, keyword)
864 10262 : CALL keyword_release(keyword)
865 :
866 : CALL keyword_create(keyword, __LOCATION__, name="FORCE_NO_FULL", &
867 : description="Avoid the calculation of the state dependent perturbation term, "// &
868 : "even if the orbital centers are set at Wannier centers or at Atom centers", &
869 : usage="FORCE_NO_FULL T", &
870 10262 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
871 10262 : CALL section_add_keyword(section, keyword)
872 10262 : CALL keyword_release(keyword)
873 :
874 : CALL keyword_create(keyword, __LOCATION__, name="SELECTED_STATES_ON_ATOM_LIST", &
875 : description="Indexes of the atoms for selecting"// &
876 : " the states to be used for the response calculations.", &
877 : usage="SELECTED_STATES_ON_ATOM_LIST 1 2 10", &
878 10262 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
879 10262 : CALL section_add_keyword(section, keyword)
880 10262 : CALL keyword_release(keyword)
881 :
882 : CALL keyword_create(keyword, __LOCATION__, name="SELECTED_STATES_ATOM_RADIUS", &
883 : description="Select all the states included in the given radius around each atoms "// &
884 : "in SELECTED_STATES_ON_ATOM_LIST.", &
885 : usage="SELECTED_STATES_ATOM_RADIUS 2.0", &
886 : type_of_var=real_t, &
887 : default_r_val=cp_unit_to_cp2k(value=4.0_dp, unit_str="angstrom"), &
888 10262 : unit_str="angstrom")
889 10262 : CALL section_add_keyword(section, keyword)
890 10262 : CALL keyword_release(keyword)
891 :
892 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_CURRENT", &
893 : description="Restart the induced current density calculation"// &
894 : " from a previous run (not working yet).", &
895 : usage="RESTART_CURRENT", default_l_val=.FALSE., &
896 10262 : lone_keyword_l_val=.TRUE.)
897 10262 : CALL section_add_keyword(section, keyword)
898 10262 : CALL keyword_release(keyword)
899 :
900 10262 : NULLIFY (subsection)
901 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
902 : description="print results of induced current density calculation", &
903 10262 : repeats=.FALSE.)
904 :
905 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CURRENT_CUBES", &
906 : description="Controls the printing of the induced current density (not working yet).", &
907 10262 : print_level=high_print_level, add_last=add_last_numeric, filename="")
908 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
909 : description="The stride (X,Y,Z) used to write the cube file "// &
910 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
911 : " 1 number valid for all components (not working yet).", &
912 10262 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
913 10262 : CALL section_add_keyword(print_key, keyword)
914 10262 : CALL keyword_release(keyword)
915 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
916 : description="append the cube files when they already exist", &
917 10262 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
918 10262 : CALL section_add_keyword(print_key, keyword)
919 10262 : CALL keyword_release(keyword)
920 :
921 10262 : CALL section_add_subsection(subsection, print_key)
922 10262 : CALL section_release(print_key)
923 :
924 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESPONSE_FUNCTION_CUBES", &
925 : description="Controls the printing of the response functions (not working yet).", &
926 10262 : print_level=high_print_level, add_last=add_last_numeric, filename="")
927 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
928 : description="The stride (X,Y,Z) used to write the cube file "// &
929 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
930 : " 1 number valid for all components (not working yet).", &
931 10262 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
932 10262 : CALL section_add_keyword(print_key, keyword)
933 10262 : CALL keyword_release(keyword)
934 :
935 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LU_BOUNDS", &
936 : variants=["CUBES_LU"], &
937 : description="The lower and upper index of the states to be printed as cube (not working yet).", &
938 : usage="CUBES_LU_BOUNDS integer integer", &
939 20524 : n_var=2, default_i_vals=[0, -2], type_of_var=integer_t)
940 10262 : CALL section_add_keyword(print_key, keyword)
941 10262 : CALL keyword_release(keyword)
942 :
943 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LIST", &
944 : description="Indexes of the states to be printed as cube files "// &
945 : "This keyword can be repeated several times "// &
946 : "(useful if you have to specify many indexes) (not working yet).", &
947 : usage="CUBES_LIST 1 2", &
948 10262 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
949 10262 : CALL section_add_keyword(print_key, keyword)
950 10262 : CALL keyword_release(keyword)
951 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
952 : description="append the cube files when they already exist", &
953 10262 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
954 10262 : CALL section_add_keyword(print_key, keyword)
955 10262 : CALL keyword_release(keyword)
956 :
957 10262 : CALL section_add_subsection(subsection, print_key)
958 10262 : CALL section_release(print_key)
959 :
960 10262 : CALL section_add_subsection(section, subsection)
961 10262 : CALL section_release(subsection)
962 :
963 10262 : NULLIFY (subsection)
964 10262 : CALL create_interp_section(subsection)
965 10262 : CALL section_add_subsection(section, subsection)
966 10262 : CALL section_release(subsection)
967 :
968 10262 : END SUBROUTINE create_current_section
969 :
970 : ! **************************************************************************************************
971 : !> \brief creates the input structure used to activate
972 : !> calculation of NMR chemical shift using
973 : !> the induced current obtained from DFPT
974 : !> Available properties : none
975 : !> \param section the section to create
976 : !> \author MI/VW
977 : ! **************************************************************************************************
978 10262 : SUBROUTINE create_nmr_section(section)
979 : TYPE(section_type), POINTER :: section
980 :
981 : TYPE(keyword_type), POINTER :: keyword
982 : TYPE(section_type), POINTER :: print_key, subsection
983 :
984 10262 : NULLIFY (keyword, print_key, subsection)
985 :
986 10262 : CPASSERT(.NOT. ASSOCIATED(section))
987 : CALL section_create(section, __LOCATION__, name="nmr", &
988 : description="The chemical shift is calculated by DFPT.", &
989 : n_keywords=5, n_subsections=1, repeats=.FALSE., &
990 20524 : citations=[Weber2009])
991 :
992 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
993 : description="controls the activation of the nmr calculation", &
994 : usage="&NMR T", &
995 : default_l_val=.FALSE., &
996 10262 : lone_keyword_l_val=.TRUE.)
997 10262 : CALL section_add_keyword(section, keyword)
998 10262 : CALL keyword_release(keyword)
999 :
1000 : CALL keyword_create(keyword, __LOCATION__, name="INTERPOLATE_SHIFT", &
1001 : description="Calculate the soft part of the chemical shift by interpolation ", &
1002 : usage="INTERPOLATE_SHIFT T", &
1003 10262 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1004 10262 : CALL section_add_keyword(section, keyword)
1005 10262 : CALL keyword_release(keyword)
1006 :
1007 : CALL keyword_create(keyword, __LOCATION__, name="NICS", &
1008 : description="Calculate the chemical shift in a set of points"// &
1009 : " given from an external file", usage="NICS", &
1010 10262 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1011 10262 : CALL section_add_keyword(section, keyword)
1012 10262 : CALL keyword_release(keyword)
1013 :
1014 : CALL keyword_create(keyword, __LOCATION__, name="NICS_FILE_NAME", &
1015 : description="Name of the file with the NICS points coordinates", &
1016 : usage="NICS_FILE_NAME nics_file", &
1017 10262 : default_lc_val="nics_file")
1018 10262 : CALL section_add_keyword(section, keyword)
1019 10262 : CALL keyword_release(keyword)
1020 :
1021 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_NMR", &
1022 : description="Restart the NMR calculation from a previous run (NOT WORKING YET)", &
1023 : usage="RESTART_NMR", default_l_val=.FALSE., &
1024 10262 : lone_keyword_l_val=.TRUE.)
1025 10262 : CALL section_add_keyword(section, keyword)
1026 10262 : CALL keyword_release(keyword)
1027 :
1028 : CALL keyword_create(keyword, __LOCATION__, name="SHIFT_GAPW_RADIUS", &
1029 : description="While computing the local part of the shift (GAPW), "// &
1030 : "the integration is restricted to nuclei that are within this radius.", &
1031 : usage="SHIFT_GAPW_RADIUS 20.0", &
1032 : type_of_var=real_t, &
1033 : default_r_val=cp_unit_to_cp2k(value=60.0_dp, unit_str="angstrom"), &
1034 10262 : unit_str="angstrom")
1035 10262 : CALL section_add_keyword(section, keyword)
1036 10262 : CALL keyword_release(keyword)
1037 :
1038 10262 : NULLIFY (subsection)
1039 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
1040 : description="print results of nmr calculation", &
1041 10262 : repeats=.FALSE.)
1042 :
1043 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESPONSE_FUNCTION_CUBES", &
1044 : description="Controls the printing of the response functions ", &
1045 10262 : print_level=high_print_level, add_last=add_last_numeric, filename="")
1046 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1047 : description="The stride (X,Y,Z) used to write the cube file "// &
1048 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1049 : " 1 number valid for all components.", &
1050 10262 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1051 10262 : CALL section_add_keyword(print_key, keyword)
1052 10262 : CALL keyword_release(keyword)
1053 :
1054 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LU_BOUNDS", &
1055 : variants=["CUBES_LU"], &
1056 : description="The lower and upper index of the states to be printed as cube", &
1057 : usage="CUBES_LU_BOUNDS integer integer", &
1058 20524 : n_var=2, default_i_vals=[0, -2], type_of_var=integer_t)
1059 10262 : CALL section_add_keyword(print_key, keyword)
1060 10262 : CALL keyword_release(keyword)
1061 :
1062 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LIST", &
1063 : description="Indexes of the states to be printed as cube files "// &
1064 : "This keyword can be repeated several times "// &
1065 : "(useful if you have to specify many indexes).", &
1066 : usage="CUBES_LIST 1 2", &
1067 10262 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1068 10262 : CALL section_add_keyword(print_key, keyword)
1069 10262 : CALL keyword_release(keyword)
1070 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1071 : description="append the cube files when they already exist", &
1072 10262 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1073 10262 : CALL section_add_keyword(print_key, keyword)
1074 10262 : CALL keyword_release(keyword)
1075 :
1076 10262 : CALL section_add_subsection(subsection, print_key)
1077 10262 : CALL section_release(print_key)
1078 :
1079 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CHI_TENSOR", &
1080 : description="Controls the printing of susceptibility", &
1081 10262 : print_level=high_print_level, add_last=add_last_numeric, filename="")
1082 10262 : CALL section_add_subsection(subsection, print_key)
1083 10262 : CALL section_release(print_key)
1084 :
1085 : CALL cp_print_key_section_create(print_key, __LOCATION__, "SHIELDING_TENSOR", &
1086 : description="Controls the printing of the chemical shift", &
1087 10262 : print_level=low_print_level, add_last=add_last_numeric, filename="")
1088 :
1089 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS_LU_BOUNDS", &
1090 : variants=["ATOMS_LU"], &
1091 : description="The lower and upper atomic index for which the tensor is printed", &
1092 : usage="ATOMS_LU_BOUNDS integer integer", &
1093 20524 : n_var=2, default_i_vals=[0, -2], type_of_var=integer_t)
1094 10262 : CALL section_add_keyword(print_key, keyword)
1095 10262 : CALL keyword_release(keyword)
1096 :
1097 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS_LIST", &
1098 : description="list of atoms for which the shift is printed into a file ", &
1099 : usage="ATOMS_LIST 1 2", n_var=-1, &
1100 10262 : type_of_var=integer_t, repeats=.TRUE.)
1101 10262 : CALL section_add_keyword(print_key, keyword)
1102 10262 : CALL keyword_release(keyword)
1103 :
1104 10262 : CALL section_add_subsection(subsection, print_key)
1105 10262 : CALL section_release(print_key)
1106 :
1107 10262 : CALL section_add_subsection(section, subsection)
1108 10262 : CALL section_release(subsection)
1109 :
1110 10262 : NULLIFY (subsection)
1111 10262 : CALL create_interp_section(subsection)
1112 10262 : CALL section_add_subsection(section, subsection)
1113 10262 : CALL section_release(subsection)
1114 :
1115 10262 : END SUBROUTINE create_nmr_section
1116 :
1117 : ! **************************************************************************************************
1118 : !> \brief creates the input structure used to activate
1119 : !> calculation of NMR spin-spin coupling (implementation not operating)
1120 : !> Available properties : none
1121 : !> \param section the section to create
1122 : !> \author VW
1123 : ! **************************************************************************************************
1124 10262 : SUBROUTINE create_spin_spin_section(section)
1125 : TYPE(section_type), POINTER :: section
1126 :
1127 : TYPE(keyword_type), POINTER :: keyword
1128 : TYPE(section_type), POINTER :: print_key, subsection
1129 :
1130 10262 : NULLIFY (keyword, print_key, subsection)
1131 :
1132 10262 : CPASSERT(.NOT. ASSOCIATED(section))
1133 : CALL section_create(section, __LOCATION__, name="spinspin", &
1134 : description="Compute indirect spin-spin coupling constants.", &
1135 10262 : n_keywords=5, n_subsections=1, repeats=.FALSE.)
1136 :
1137 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1138 : description="controls the activation of the nmr calculation", &
1139 : usage="&SPINSPIN T", &
1140 : default_l_val=.FALSE., &
1141 10262 : lone_keyword_l_val=.TRUE.)
1142 10262 : CALL section_add_keyword(section, keyword)
1143 10262 : CALL keyword_release(keyword)
1144 :
1145 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_SPINSPIN", &
1146 : description="Restart the spin-spin calculation from a previous run (NOT WORKING YET)", &
1147 : usage="RESTART_SPINSPIN", default_l_val=.FALSE., &
1148 10262 : lone_keyword_l_val=.TRUE.)
1149 10262 : CALL section_add_keyword(section, keyword)
1150 10262 : CALL keyword_release(keyword)
1151 :
1152 : CALL keyword_create(keyword, __LOCATION__, name="ISSC_ON_ATOM_LIST", &
1153 : description="Atoms for which the issc is computed.", &
1154 : usage="ISSC_ON_ATOM_LIST 1 2 10", &
1155 10262 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1156 10262 : CALL section_add_keyword(section, keyword)
1157 10262 : CALL keyword_release(keyword)
1158 :
1159 : CALL keyword_create(keyword, __LOCATION__, name="DO_FC", &
1160 : description="Compute the Fermi contact contribution", &
1161 : usage="DO_FC F", &
1162 10262 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1163 10262 : CALL section_add_keyword(section, keyword)
1164 10262 : CALL keyword_release(keyword)
1165 :
1166 : CALL keyword_create(keyword, __LOCATION__, name="DO_SD", &
1167 : description="Compute the spin-dipolar contribution", &
1168 : usage="DO_SD F", &
1169 10262 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1170 10262 : CALL section_add_keyword(section, keyword)
1171 10262 : CALL keyword_release(keyword)
1172 :
1173 : CALL keyword_create(keyword, __LOCATION__, name="DO_PSO", &
1174 : description="Compute the paramagnetic spin-orbit contribution", &
1175 : usage="DO_PSO F", &
1176 10262 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1177 10262 : CALL section_add_keyword(section, keyword)
1178 10262 : CALL keyword_release(keyword)
1179 :
1180 : CALL keyword_create(keyword, __LOCATION__, name="DO_DSO", &
1181 : description="Compute the diamagnetic spin-orbit contribution (NOT YET IMPLEMENTED)", &
1182 : usage="DO_DSO F", &
1183 10262 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1184 10262 : CALL section_add_keyword(section, keyword)
1185 10262 : CALL keyword_release(keyword)
1186 :
1187 10262 : NULLIFY (subsection)
1188 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
1189 : description="print results of the indirect spin-spin calculation", &
1190 10262 : repeats=.FALSE.)
1191 :
1192 : CALL cp_print_key_section_create(print_key, __LOCATION__, "K_MATRIX", &
1193 : description="Controls the printing of the indirect spin-spin matrix", &
1194 10262 : print_level=low_print_level, add_last=add_last_numeric, filename="")
1195 :
1196 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS_LIST", &
1197 : description="list of atoms for which the indirect spin-spin is printed into a file ", &
1198 : usage="ATOMS_LIST 1 2", n_var=-1, &
1199 10262 : type_of_var=integer_t, repeats=.TRUE.)
1200 10262 : CALL section_add_keyword(print_key, keyword)
1201 10262 : CALL keyword_release(keyword)
1202 :
1203 10262 : CALL section_add_subsection(subsection, print_key)
1204 10262 : CALL section_release(print_key)
1205 :
1206 10262 : CALL section_add_subsection(section, subsection)
1207 10262 : CALL section_release(subsection)
1208 :
1209 10262 : NULLIFY (subsection)
1210 10262 : CALL create_interp_section(subsection)
1211 10262 : CALL section_add_subsection(section, subsection)
1212 10262 : CALL section_release(subsection)
1213 :
1214 10262 : END SUBROUTINE create_spin_spin_section
1215 :
1216 : ! **************************************************************************************************
1217 : !> \brief creates the input structure used to activate
1218 : !> calculation of EPR using
1219 : !> the induced current obtained from DFPT
1220 : !> Available properties : none
1221 : !> \param section the section to create
1222 : !> \author VW
1223 : ! **************************************************************************************************
1224 10262 : SUBROUTINE create_epr_section(section)
1225 : TYPE(section_type), POINTER :: section
1226 :
1227 : TYPE(keyword_type), POINTER :: keyword
1228 : TYPE(section_type), POINTER :: print_key, subsection, subsubsection
1229 :
1230 10262 : NULLIFY (keyword, print_key, subsection, subsubsection)
1231 :
1232 10262 : CPASSERT(.NOT. ASSOCIATED(section))
1233 : CALL section_create(section, __LOCATION__, name="EPR", &
1234 : description="The g tensor is calculated by DFPT ", &
1235 : n_keywords=5, n_subsections=1, repeats=.FALSE., &
1236 20524 : citations=[Weber2009])
1237 :
1238 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1239 : description="controls the activation of the epr calculation", &
1240 : usage="&EPR T", &
1241 : default_l_val=.FALSE., &
1242 10262 : lone_keyword_l_val=.TRUE.)
1243 10262 : CALL section_add_keyword(section, keyword)
1244 10262 : CALL keyword_release(keyword)
1245 :
1246 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_EPR", &
1247 : description="Restart the EPR calculation from a previous run (NOT WORKING)", &
1248 : usage="RESTART_EPR", default_l_val=.FALSE., &
1249 10262 : lone_keyword_l_val=.TRUE.)
1250 10262 : CALL section_add_keyword(section, keyword)
1251 10262 : CALL keyword_release(keyword)
1252 :
1253 10262 : NULLIFY (subsection)
1254 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
1255 : description="print results of epr calculation", &
1256 10262 : repeats=.FALSE.)
1257 :
1258 : CALL cp_print_key_section_create(print_key, __LOCATION__, "NABLAVKS_CUBES", &
1259 : description="Controls the printing of the components of nabla v_ks ", &
1260 10262 : print_level=high_print_level, add_last=add_last_numeric, filename="")
1261 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1262 : description="The stride (X,Y,Z) used to write the cube file "// &
1263 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1264 : " 1 number valid for all components.", &
1265 10262 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1266 10262 : CALL section_add_keyword(print_key, keyword)
1267 10262 : CALL keyword_release(keyword)
1268 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1269 : description="append the cube files when they already exist", &
1270 10262 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1271 10262 : CALL section_add_keyword(print_key, keyword)
1272 10262 : CALL keyword_release(keyword)
1273 :
1274 10262 : CALL section_add_subsection(subsection, print_key)
1275 10262 : CALL section_release(print_key)
1276 :
1277 : CALL cp_print_key_section_create(print_key, __LOCATION__, "G_TENSOR", &
1278 : description="Controls the printing of the g tensor", &
1279 10262 : print_level=high_print_level, add_last=add_last_numeric, filename="")
1280 10262 : CALL create_xc_section(subsubsection)
1281 10262 : CALL section_add_subsection(print_key, subsubsection)
1282 10262 : CALL section_release(subsubsection)
1283 :
1284 : CALL keyword_create(keyword, __LOCATION__, name="GAPW_MAX_ALPHA", &
1285 : description="Maximum alpha of GTH potentials allowed on the soft grids ", &
1286 10262 : usage="GAPW_MAX_ALPHA real", default_r_val=5.0_dp)
1287 10262 : CALL section_add_keyword(print_key, keyword)
1288 10262 : CALL keyword_release(keyword)
1289 :
1290 : CALL keyword_create(keyword, __LOCATION__, name="SOO_RHO_HARD", &
1291 : description="Whether or not to include the atomic parts of the density "// &
1292 : "in the SOO part of the g tensor", usage="SOO_RHO_HARD", &
1293 10262 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1294 10262 : CALL section_add_keyword(print_key, keyword)
1295 10262 : CALL keyword_release(keyword)
1296 :
1297 10262 : CALL section_add_subsection(subsection, print_key)
1298 10262 : CALL section_release(print_key)
1299 :
1300 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESPONSE_FUNCTION_CUBES", &
1301 : description="Controls the printing of the response functions ", &
1302 10262 : print_level=high_print_level, add_last=add_last_numeric, filename="")
1303 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1304 : description="The stride (X,Y,Z) used to write the cube file "// &
1305 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1306 : " 1 number valid for all components.", &
1307 10262 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1308 10262 : CALL section_add_keyword(print_key, keyword)
1309 10262 : CALL keyword_release(keyword)
1310 :
1311 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LU_BOUNDS", &
1312 : variants=["CUBES_LU"], &
1313 : description="The lower and upper index of the states to be printed as cube", &
1314 : usage="CUBES_LU_BOUNDS integer integer", &
1315 20524 : n_var=2, default_i_vals=[0, -2], type_of_var=integer_t)
1316 10262 : CALL section_add_keyword(print_key, keyword)
1317 10262 : CALL keyword_release(keyword)
1318 :
1319 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LIST", &
1320 : description="Indexes of the states to be printed as cube files "// &
1321 : "This keyword can be repeated several times "// &
1322 : "(useful if you have to specify many indexes).", &
1323 : usage="CUBES_LIST 1 2", &
1324 10262 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1325 10262 : CALL section_add_keyword(print_key, keyword)
1326 10262 : CALL keyword_release(keyword)
1327 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1328 : description="append the cube files when they already exist", &
1329 10262 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1330 10262 : CALL section_add_keyword(print_key, keyword)
1331 10262 : CALL keyword_release(keyword)
1332 :
1333 10262 : CALL section_add_subsection(subsection, print_key)
1334 10262 : CALL section_release(print_key)
1335 :
1336 10262 : CALL section_add_subsection(section, subsection)
1337 10262 : CALL section_release(subsection)
1338 :
1339 10262 : NULLIFY (subsection)
1340 10262 : CALL create_interp_section(subsection)
1341 10262 : CALL section_add_subsection(section, subsection)
1342 10262 : CALL section_release(subsection)
1343 :
1344 10262 : END SUBROUTINE create_epr_section
1345 :
1346 : ! **************************************************************************************************
1347 : !> \brief creates the input structure used to activate
1348 : !> calculation of polarizability tensor DFPT
1349 : !> Available properties : none
1350 : !> \param section the section to create
1351 : !> \author SL
1352 : ! **************************************************************************************************
1353 10262 : SUBROUTINE create_polarizability_section(section)
1354 :
1355 : TYPE(section_type), POINTER :: section
1356 :
1357 : TYPE(keyword_type), POINTER :: keyword
1358 : TYPE(section_type), POINTER :: print_key, subsection
1359 :
1360 10262 : NULLIFY (keyword, print_key, subsection)
1361 :
1362 10262 : CPASSERT(.NOT. ASSOCIATED(section))
1363 : CALL section_create(section, __LOCATION__, name="POLAR", &
1364 : description="Compute polarizabilities.", &
1365 : n_keywords=5, n_subsections=1, repeats=.FALSE., &
1366 20524 : citations=[Putrino2002])
1367 :
1368 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1369 : description="controls the activation of the polarizability calculation", &
1370 : usage="&POLAR T", &
1371 : default_l_val=.FALSE., &
1372 10262 : lone_keyword_l_val=.TRUE.)
1373 10262 : CALL section_add_keyword(section, keyword)
1374 10262 : CALL keyword_release(keyword)
1375 :
1376 : CALL keyword_create(keyword, __LOCATION__, name="DO_RAMAN", &
1377 : description="Compute the electric-dipole--electric-dipole polarizability", &
1378 : usage="DO_RAMAN F", &
1379 : citations=[Luber2014], &
1380 20524 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1381 10262 : CALL section_add_keyword(section, keyword)
1382 10262 : CALL keyword_release(keyword)
1383 :
1384 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC_DIPOLE_OPERATOR", &
1385 : description="Type of dipole operator: Berry phase(T) or Local(F)", &
1386 : usage="PERIODIC_DIPOLE_OPERATOR T", &
1387 10262 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1388 10262 : CALL section_add_keyword(section, keyword)
1389 10262 : CALL keyword_release(keyword)
1390 :
1391 10262 : NULLIFY (subsection)
1392 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
1393 : description="print results of the polarizability calculation", &
1394 10262 : repeats=.FALSE.)
1395 :
1396 : CALL cp_print_key_section_create(print_key, __LOCATION__, "POLAR_MATRIX", &
1397 : description="Controls the printing of the polarizabilities", &
1398 10262 : print_level=low_print_level, add_last=add_last_numeric, filename="")
1399 :
1400 10262 : CALL section_add_subsection(subsection, print_key)
1401 10262 : CALL section_release(print_key)
1402 10262 : CALL section_add_subsection(section, subsection)
1403 10262 : CALL section_release(subsection)
1404 :
1405 10262 : NULLIFY (subsection)
1406 10262 : CALL create_interp_section(subsection)
1407 10262 : CALL section_add_subsection(section, subsection)
1408 10262 : CALL section_release(subsection)
1409 :
1410 10262 : END SUBROUTINE create_polarizability_section
1411 :
1412 : ! **************************************************************************************************
1413 : !> \brief creates the section for electron transfer coupling
1414 : !> \param section ...
1415 : !> \author fschiff
1416 : ! **************************************************************************************************
1417 10262 : SUBROUTINE create_et_coupling_section(section)
1418 : TYPE(section_type), POINTER :: section
1419 :
1420 : TYPE(keyword_type), POINTER :: keyword
1421 : TYPE(section_type), POINTER :: print_key, subsection
1422 :
1423 10262 : NULLIFY (keyword)
1424 10262 : CPASSERT(.NOT. ASSOCIATED(section))
1425 : CALL section_create(section, __LOCATION__, name="ET_COUPLING", &
1426 : description="specifies the two constraints/restraints for extracting ET coupling elements", &
1427 30786 : n_keywords=1, n_subsections=4, repeats=.FALSE., citations=[Kondov2007, Futera2017])
1428 :
1429 10262 : NULLIFY (subsection)
1430 10262 : CALL create_ddapc_restraint_section(subsection, "DDAPC_RESTRAINT_A")
1431 10262 : CALL section_add_subsection(section, subsection)
1432 10262 : CALL section_release(subsection)
1433 :
1434 10262 : NULLIFY (subsection)
1435 10262 : CALL create_ddapc_restraint_section(subsection, "DDAPC_RESTRAINT_B")
1436 10262 : CALL section_add_subsection(section, subsection)
1437 10262 : CALL section_release(subsection)
1438 :
1439 10262 : NULLIFY (subsection)
1440 10262 : CALL create_projection(subsection, "PROJECTION")
1441 10262 : CALL section_add_subsection(section, subsection)
1442 10262 : CALL section_release(subsection)
1443 :
1444 : CALL keyword_create(keyword, __LOCATION__, name="TYPE_OF_CONSTRAINT", &
1445 : description="Specifies the type of constraint", &
1446 : usage="TYPE_OF_CONSTRAINT DDAPC", &
1447 : enum_c_vals=s2a("NONE", "DDAPC"), &
1448 : enum_i_vals=[do_no_et, do_et_ddapc], &
1449 : enum_desc=s2a("NONE", "DDAPC Constraint"), &
1450 10262 : default_i_val=do_no_et)
1451 10262 : CALL section_add_keyword(section, keyword)
1452 10262 : CALL keyword_release(keyword)
1453 :
1454 10262 : NULLIFY (print_key)
1455 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
1456 : description="Controls the printing basic info about the method", &
1457 10262 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1458 10262 : CALL section_add_subsection(section, print_key)
1459 10262 : CALL section_release(print_key)
1460 :
1461 10262 : END SUBROUTINE create_et_coupling_section
1462 :
1463 : ! **************************************************************************************************
1464 : !> \brief defines input sections for specification of Hilbert space partitioning
1465 : !> in projection-operator approach of electronic coupling calulation
1466 : !> \param section pointer to the section data structure
1467 : !> \param section_name name of the projection section
1468 : !> \author Z. Futera (02.2017)
1469 : ! **************************************************************************************************
1470 10262 : SUBROUTINE create_projection(section, section_name)
1471 :
1472 : ! Routine arguments
1473 : TYPE(section_type), POINTER :: section
1474 : CHARACTER(len=*), INTENT(in) :: section_name
1475 :
1476 : TYPE(keyword_type), POINTER :: keyword
1477 : TYPE(section_type), POINTER :: print_key, section_block, section_print
1478 :
1479 : ! Routine name for dubug purposes
1480 :
1481 : ! Sanity check
1482 0 : CPASSERT(.NOT. ASSOCIATED(section))
1483 :
1484 : ! Initialization
1485 10262 : NULLIFY (keyword)
1486 10262 : NULLIFY (print_key)
1487 10262 : NULLIFY (section_block)
1488 10262 : NULLIFY (section_print)
1489 :
1490 : ! Input-file section definition
1491 : CALL section_create(section, __LOCATION__, name=TRIM(ADJUSTL(section_name)), &
1492 : description="Projection-operator approach fo ET coupling calculation", &
1493 10262 : n_keywords=0, n_subsections=2, repeats=.FALSE.)
1494 :
1495 : ! Subsection #0: Log printing
1496 : CALL cp_print_key_section_create(print_key, __LOCATION__, 'PROGRAM_RUN_INFO', &
1497 : description="Controls printing of data and informations to log file", &
1498 10262 : print_level=low_print_level, filename="__STD_OUT__")
1499 10262 : CALL section_add_subsection(section, print_key)
1500 10262 : CALL section_release(print_key)
1501 :
1502 : ! Subsection #1: Atomic blocks
1503 : CALL section_create(section_block, __LOCATION__, name='BLOCK', &
1504 : description="Part of the system (donor, acceptor, bridge,...)", &
1505 10262 : n_keywords=2, n_subsections=1, repeats=.TRUE.)
1506 10262 : CALL section_add_subsection(section, section_block)
1507 :
1508 : ! S#1 - Keyword #1: Atom IDs defining a Hilbert space block
1509 : CALL keyword_create(keyword, __LOCATION__, name='ATOMS', &
1510 : description="Array of atom IDs in the system part", &
1511 : usage="ATOMS {integer} {integer} .. {integer}", &
1512 10262 : n_var=-1, type_of_var=integer_t, repeats=.FALSE.)
1513 10262 : CALL section_add_keyword(section_block, keyword)
1514 10262 : CALL keyword_release(keyword)
1515 :
1516 : ! S#1 - Keyword #1: Atom IDs defining a Hilbert space block
1517 : CALL keyword_create(keyword, __LOCATION__, name='NELECTRON', &
1518 : description="Number of electrons expected in the system part", &
1519 10262 : usage="NELECTRON {integer}", default_i_val=0)
1520 10262 : CALL section_add_keyword(section_block, keyword)
1521 10262 : CALL keyword_release(keyword)
1522 :
1523 : ! S#1 - Subsection #1: Printing setting
1524 : CALL section_create(section_print, __LOCATION__, name='PRINT', &
1525 : description="Possible printing options in ET system part", &
1526 10262 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
1527 10262 : CALL section_add_subsection(section_block, section_print)
1528 :
1529 : ! S#1 - S#1 - Keyword #1: MO coefficient on specific atom
1530 : CALL keyword_create(keyword, __LOCATION__, name='MO_COEFF_ATOM', &
1531 : description="Print out MO coeffiecients on given atom", &
1532 : usage="MO_COEFF_ATOM {integer} {integer} .. {integer}", &
1533 10262 : type_of_var=integer_t, n_var=-1, repeats=.TRUE.)
1534 10262 : CALL section_add_keyword(section_print, keyword)
1535 10262 : CALL keyword_release(keyword)
1536 :
1537 : ! S#1 - S#1 - Keyword #1: MO coefficient of specific state
1538 : CALL keyword_create(keyword, __LOCATION__, name='MO_COEFF_ATOM_STATE', &
1539 : description="Print out MO coeffiecients of specific state", &
1540 : usage="MO_COEFF_ATOM_STATE {integer} {integer} .. {integer}", &
1541 10262 : type_of_var=integer_t, n_var=-1, repeats=.TRUE.)
1542 10262 : CALL section_add_keyword(section_print, keyword)
1543 10262 : CALL keyword_release(keyword)
1544 :
1545 : ! S#1 - S#1 - Subsection #1: Saving MOs to CUBE files
1546 : CALL cp_print_key_section_create(print_key, __LOCATION__, 'MO_CUBES', &
1547 : description="Controls saving of MO cube files", &
1548 10262 : print_level=high_print_level, filename="")
1549 :
1550 : ! S#1 - S#1 - S#1 - Keyword #1: Stride
1551 : CALL keyword_create(keyword, __LOCATION__, name='STRIDE', &
1552 : description="The stride (X,Y,Z) used to write the cube file", &
1553 : usage="STRIDE {integer} {integer} {integer}", n_var=-1, &
1554 10262 : default_i_vals=[2, 2, 2], type_of_var=integer_t)
1555 10262 : CALL section_add_keyword(print_key, keyword)
1556 10262 : CALL keyword_release(keyword)
1557 :
1558 : ! S#1 - S#1 - S#1 - Keyword #2: List of MO IDs
1559 : CALL keyword_create(keyword, __LOCATION__, name='MO_LIST', &
1560 : description="Indices of molecular orbitals to save", &
1561 : usage="MO_LIST {integer} {integer} .. {integer}", &
1562 10262 : type_of_var=integer_t, n_var=-1, repeats=.TRUE.)
1563 10262 : CALL section_add_keyword(print_key, keyword)
1564 10262 : CALL keyword_release(keyword)
1565 :
1566 : ! S#1 - S#1 - S#1 - Keyword #2: Number of unoccupied states
1567 : CALL keyword_create(keyword, __LOCATION__, name='NLUMO', &
1568 : description="Number of unoccupied molecular orbitals to save", &
1569 10262 : usage="NLUMO {integer}", default_i_val=1)
1570 10262 : CALL section_add_keyword(print_key, keyword)
1571 10262 : CALL keyword_release(keyword)
1572 :
1573 : ! S#1 - S#1 - S#1 - Keyword #3: Number of occupied states
1574 : CALL keyword_create(keyword, __LOCATION__, name='NHOMO', &
1575 : description="Number of occupied molecular orbitals to save", &
1576 10262 : usage="NHOMO {integer}", default_i_val=1)
1577 10262 : CALL section_add_keyword(print_key, keyword)
1578 10262 : CALL keyword_release(keyword)
1579 :
1580 10262 : CALL section_add_subsection(section_print, print_key)
1581 10262 : CALL section_release(print_key)
1582 :
1583 : ! S#1 - S#1 - Clean
1584 10262 : CALL section_release(section_print)
1585 :
1586 : ! S#1 - Clean
1587 10262 : CALL section_release(section_block)
1588 :
1589 : ! S#1 - Subsection #1: Printing setting
1590 : CALL section_create(section_print, __LOCATION__, name='PRINT', &
1591 : description="Possible printing options in ET", &
1592 10262 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
1593 10262 : CALL section_add_subsection(section, section_print)
1594 :
1595 : ! Print couplings
1596 : CALL cp_print_key_section_create(print_key, __LOCATION__, 'COUPLINGS', &
1597 : description="Controls printing couplings onto file", &
1598 10262 : print_level=low_print_level, filename="")
1599 :
1600 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1601 : description="append the files when they already exist", &
1602 10262 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1603 10262 : CALL section_add_keyword(print_key, keyword)
1604 10262 : CALL keyword_release(keyword)
1605 :
1606 10262 : CALL section_add_subsection(section_print, print_key)
1607 10262 : CALL section_release(print_key)
1608 :
1609 10262 : CALL section_release(section_print)
1610 :
1611 10262 : END SUBROUTINE create_projection
1612 :
1613 : ! **************************************************************************************************
1614 : !> \brief creates an input section for tddfpt calculation
1615 : !> \param section section to create
1616 : !> \par History
1617 : !> * 05.2016 forked from create_tddfpt_section [Sergey Chulkov]
1618 : !> * 08.2016 moved from module input_cp2k_dft [Sergey Chulkov]
1619 : ! **************************************************************************************************
1620 20524 : SUBROUTINE create_tddfpt2_section(section)
1621 : TYPE(section_type), POINTER :: section
1622 :
1623 : TYPE(keyword_type), POINTER :: keyword
1624 : TYPE(section_type), POINTER :: print_key, subsection
1625 :
1626 20524 : CPASSERT(.NOT. ASSOCIATED(section))
1627 : CALL section_create(section, __LOCATION__, name="TDDFPT", &
1628 : description="Controls time-dependent density functional perturbation theory "// &
1629 : "(TDDFPT) calculations for electronic excitations and related properties.", &
1630 : n_keywords=14, n_subsections=4, repeats=.FALSE., &
1631 82096 : citations=[Iannuzzi2005, Hanasaki2025, Hernandez2025])
1632 :
1633 20524 : NULLIFY (keyword, print_key, subsection)
1634 :
1635 : CALL keyword_create(keyword, __LOCATION__, &
1636 : name="_SECTION_PARAMETERS_", &
1637 : description="Activates the TDDFPT procedure.", &
1638 : default_l_val=.FALSE., &
1639 20524 : lone_keyword_l_val=.TRUE.)
1640 20524 : CALL section_add_keyword(section, keyword)
1641 20524 : CALL keyword_release(keyword)
1642 :
1643 : ! Integer
1644 : CALL keyword_create(keyword, __LOCATION__, name="NSTATES", &
1645 : description="Number of excited states to converge.", &
1646 : n_var=1, type_of_var=integer_t, &
1647 20524 : default_i_val=1)
1648 20524 : CALL section_add_keyword(section, keyword)
1649 20524 : CALL keyword_release(keyword)
1650 :
1651 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1652 : description="Maximal number of iterations to be performed.", &
1653 : n_var=1, type_of_var=integer_t, &
1654 20524 : default_i_val=50)
1655 20524 : CALL section_add_keyword(section, keyword)
1656 20524 : CALL keyword_release(keyword)
1657 :
1658 : CALL keyword_create(keyword, __LOCATION__, name="MAX_KV", &
1659 : description="Maximal number of Krylov space vectors. "// &
1660 : "Davidson iterations will be restarted upon reaching this limit.", &
1661 : n_var=1, type_of_var=integer_t, &
1662 20524 : default_i_val=5000)
1663 20524 : CALL section_add_keyword(section, keyword)
1664 20524 : CALL keyword_release(keyword)
1665 :
1666 : CALL keyword_create(keyword, __LOCATION__, name="NLUMO", &
1667 : description="Number of unoccupied orbitals to consider. "// &
1668 : "Default is to use all unoccupied orbitals (-1).", &
1669 : n_var=1, type_of_var=integer_t, &
1670 20524 : default_i_val=-1)
1671 20524 : CALL section_add_keyword(section, keyword)
1672 20524 : CALL keyword_release(keyword)
1673 :
1674 : CALL keyword_create(keyword, __LOCATION__, name="NPROC_STATE", &
1675 : description="Number of MPI processes to be used per excited state. "// &
1676 : "Default is to use all MPI processes (0).", &
1677 : n_var=1, type_of_var=integer_t, &
1678 20524 : default_i_val=0)
1679 20524 : CALL section_add_keyword(section, keyword)
1680 20524 : CALL keyword_release(keyword)
1681 :
1682 : ! kernel type
1683 : CALL keyword_create(keyword, __LOCATION__, name="KERNEL", &
1684 : description="Options to compute the kernel", &
1685 : usage="KERNEL FULL", &
1686 : enum_c_vals=s2a("FULL", "sTDA", "NONE"), &
1687 : enum_i_vals=[tddfpt_kernel_full, tddfpt_kernel_stda, tddfpt_kernel_none], &
1688 20524 : default_i_val=tddfpt_kernel_full)
1689 20524 : CALL section_add_keyword(section, keyword)
1690 20524 : CALL keyword_release(keyword)
1691 :
1692 : ! spin-flip TDDFPT options
1693 : CALL keyword_create(keyword, __LOCATION__, name="SPINFLIP", &
1694 : description="Selects the type of spin-flip TDDFPT kernel", &
1695 : usage="SPINFLIP NONCOLLINEAR", &
1696 : enum_c_vals=s2a("NONE", "COLLINEAR", "NONCOLLINEAR"), &
1697 : enum_i_vals=[no_sf_tddfpt, tddfpt_sf_col, tddfpt_sf_noncol], &
1698 : enum_desc=s2a("Only molecular orbital energy differences are considered", &
1699 : "MO energy diferences and Fock exchange contributions are "// &
1700 : "considered", &
1701 : "MO energy differences, Fock exchange and "// &
1702 : "Noncollinear local exchange-correlation "// &
1703 : "kernel are considered"), &
1704 41048 : default_i_val=no_sf_tddfpt, citations=[Hernandez2025])
1705 20524 : CALL section_add_keyword(section, keyword)
1706 20524 : CALL keyword_release(keyword)
1707 :
1708 : CALL keyword_create(keyword, __LOCATION__, name="OE_CORR", &
1709 : description="Orbital energy correction potential.", &
1710 : enum_c_vals=s2a("NONE", "LB94", "GLLB", "SAOP", "SHIFT"), &
1711 : enum_i_vals=[oe_none, oe_lb, oe_gllb, oe_saop, oe_shift], &
1712 : enum_desc=s2a("No orbital correction scheme is used", &
1713 : "van Leeuwen and Baerends. PRA, 49:2421, 1994", &
1714 : "Gritsenko, van Leeuwen, van Lenthe, Baerends. PRA, 51:1944, 1995", &
1715 : "Gritsenko, Schipper, Baerends. Chem. Phys. Lett., 302:199, 1999", &
1716 : "Constant shift of virtual and/or open-shell orbitals"), &
1717 20524 : default_i_val=oe_none)
1718 20524 : CALL section_add_keyword(section, keyword)
1719 20524 : CALL keyword_release(keyword)
1720 :
1721 : ! SHIFTS
1722 : CALL keyword_create(keyword, __LOCATION__, name="EV_SHIFT", &
1723 : variants=s2a("VIRTUAL_SHIFT"), &
1724 : description="Constant shift of virtual state eigenvalues.", &
1725 : usage="EV_SHIFT 0.500", &
1726 : n_var=1, type_of_var=real_t, &
1727 : unit_str="eV", &
1728 20524 : default_r_val=0.0_dp)
1729 20524 : CALL section_add_keyword(section, keyword)
1730 20524 : CALL keyword_release(keyword)
1731 : !
1732 : CALL keyword_create(keyword, __LOCATION__, name="EOS_SHIFT", &
1733 : variants=s2a("OPEN_SHELL_SHIFT"), &
1734 : description="Constant shift of open shell eigenvalues.", &
1735 : usage="EOS_SHIFT 0.200", &
1736 : n_var=1, type_of_var=real_t, &
1737 : unit_str="eV", &
1738 20524 : default_r_val=0.0_dp)
1739 20524 : CALL section_add_keyword(section, keyword)
1740 20524 : CALL keyword_release(keyword)
1741 :
1742 : ! Real
1743 : CALL keyword_create(keyword, __LOCATION__, name="CONVERGENCE", &
1744 : description="Target accuracy for excited state energies.", &
1745 : n_var=1, type_of_var=real_t, unit_str="hartree", &
1746 20524 : default_r_val=1.0e-5_dp)
1747 20524 : CALL section_add_keyword(section, keyword)
1748 20524 : CALL keyword_release(keyword)
1749 :
1750 : CALL keyword_create(keyword, __LOCATION__, name="MIN_AMPLITUDE", &
1751 : description="The smallest excitation amplitude to print.", &
1752 : n_var=1, type_of_var=real_t, &
1753 20524 : default_r_val=5.0e-2_dp)
1754 20524 : CALL section_add_keyword(section, keyword)
1755 20524 : CALL keyword_release(keyword)
1756 :
1757 : CALL keyword_create(keyword, __LOCATION__, name="ORTHOGONAL_EPS", &
1758 : description="The largest possible overlap between the ground state and "// &
1759 : "orthogonalised excited state wave-functions. Davidson iterations "// &
1760 : "will be restarted when the overlap goes beyond this threshold in "// &
1761 : "order to prevent numerical instability.", &
1762 : n_var=1, type_of_var=real_t, &
1763 20524 : default_r_val=1.0e-4_dp)
1764 20524 : CALL section_add_keyword(section, keyword)
1765 20524 : CALL keyword_release(keyword)
1766 :
1767 : ! Logical
1768 : CALL keyword_create(keyword, __LOCATION__, name="RESTART", &
1769 : description="Restart the TDDFPT calculation if a restart file exists", &
1770 : n_var=1, type_of_var=logical_t, &
1771 20524 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1772 20524 : CALL section_add_keyword(section, keyword)
1773 20524 : CALL keyword_release(keyword)
1774 :
1775 : CALL keyword_create(keyword, __LOCATION__, name="RKS_TRIPLETS", &
1776 : description="Compute triplet excited states using spin-unpolarised molecular orbitals.", &
1777 : n_var=1, type_of_var=logical_t, &
1778 20524 : default_l_val=.FALSE.)
1779 20524 : CALL section_add_keyword(section, keyword)
1780 20524 : CALL keyword_release(keyword)
1781 :
1782 : CALL keyword_create(keyword, __LOCATION__, name="ADMM_KERNEL_XC_CORRECTION", &
1783 : description="Use/Ignore ADMM correction xc functional for TD kernel. "// &
1784 : "XC correction functional is defined in ground state XC section.", &
1785 : n_var=1, type_of_var=logical_t, &
1786 20524 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1787 20524 : CALL section_add_keyword(section, keyword)
1788 20524 : CALL keyword_release(keyword)
1789 :
1790 : CALL keyword_create(keyword, __LOCATION__, name="ADMM_KERNEL_CORRECTION_SYMMETRIC", &
1791 : description="ADMM correction functional in kernel is applied symmetrically. "// &
1792 : "Original implementation is using a non-symmetric formula.", &
1793 : n_var=1, type_of_var=logical_t, &
1794 20524 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1795 20524 : CALL section_add_keyword(section, keyword)
1796 20524 : CALL keyword_release(keyword)
1797 :
1798 : CALL keyword_create(keyword, __LOCATION__, name="DO_LRIGPW", &
1799 : description="Local resolution of identity for Coulomb contribution.", &
1800 : n_var=1, type_of_var=logical_t, &
1801 20524 : default_l_val=.FALSE.)
1802 20524 : CALL section_add_keyword(section, keyword)
1803 20524 : CALL keyword_release(keyword)
1804 :
1805 : CALL keyword_create(keyword, __LOCATION__, name="AUTO_BASIS", &
1806 : description="Specify size of automatically generated auxiliary basis sets: "// &
1807 : "Options={small,medium,large,huge}", &
1808 : usage="AUTO_BASIS {basis_type} {basis_size}", &
1809 61572 : type_of_var=char_t, repeats=.TRUE., n_var=-1, default_c_vals=["X", "X"])
1810 20524 : CALL section_add_keyword(section, keyword)
1811 20524 : CALL keyword_release(keyword)
1812 :
1813 : CALL keyword_create(keyword, __LOCATION__, name="DO_SMEARING", &
1814 : description="Implying smeared occupation. ", &
1815 : n_var=1, type_of_var=logical_t, &
1816 20524 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1817 20524 : CALL section_add_keyword(section, keyword)
1818 20524 : CALL keyword_release(keyword)
1819 :
1820 : CALL keyword_create(keyword, __LOCATION__, name="EXCITON_DESCRIPTORS", &
1821 : description="Compute exciton descriptors. "// &
1822 : "Details given in Manual section about Bethe Salpeter equation.", &
1823 : n_var=1, type_of_var=logical_t, &
1824 20524 : default_l_val=.FALSE.)
1825 20524 : CALL section_add_keyword(section, keyword)
1826 20524 : CALL keyword_release(keyword)
1827 :
1828 : CALL keyword_create(keyword, __LOCATION__, name="DIRECTIONAL_EXCITON_DESCRIPTORS", &
1829 : description="Print cartesian components of exciton descriptors.", &
1830 : n_var=1, type_of_var=logical_t, &
1831 20524 : default_l_val=.FALSE.)
1832 20524 : CALL section_add_keyword(section, keyword)
1833 20524 : CALL keyword_release(keyword)
1834 :
1835 : ! Strings
1836 : CALL keyword_create(keyword, __LOCATION__, name="WFN_RESTART_FILE_NAME", &
1837 : variants=["RESTART_FILE_NAME"], &
1838 : description="Name of the wave function restart file, may include a path."// &
1839 : " If no file is specified, the default is to open the file as generated by"// &
1840 : " the wave function restart print key.", &
1841 : usage="WFN_RESTART_FILE_NAME <FILENAME>", &
1842 41048 : type_of_var=lchar_t)
1843 20524 : CALL section_add_keyword(section, keyword)
1844 20524 : CALL keyword_release(keyword)
1845 :
1846 : ! DIPOLE subsection
1847 : CALL section_create(subsection, __LOCATION__, name="DIPOLE_MOMENTS", &
1848 : description="Parameters to compute oscillator strengths in the dipole approximation.", &
1849 20524 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
1850 :
1851 : CALL keyword_create(keyword, __LOCATION__, name="DIPOLE_FORM", &
1852 : description="Form of dipole transition integrals.", &
1853 : enum_c_vals=s2a("BERRY", "LENGTH", "VELOCITY", "VELOCITY_OLD", &
1854 : "SCF_MOMENT"), &
1855 : enum_desc=s2a("Based on Berry phase formula (valid for fully periodic molecular systems only)", &
1856 : "Length form ⟨ i | r | j ⟩ (valid for non-periodic molecular systems only)", &
1857 : "Velocity form ⟨ i | d/dr | j ⟩", &
1858 : "Old velocity form ⟨ i | d/dr | j ⟩", &
1859 : "SCF molecular-orbital moment form for k-point TDDFPT"), &
1860 : enum_i_vals=[tddfpt_dipole_berry, tddfpt_dipole_length, &
1861 : tddfpt_dipole_velocity, tddfpt_dipole_velocity_old, &
1862 : tddfpt_dipole_scf_moment], &
1863 20524 : default_i_val=tddfpt_dipole_velocity)
1864 20524 : CALL section_add_keyword(subsection, keyword)
1865 20524 : CALL keyword_release(keyword)
1866 :
1867 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE", &
1868 : description="Reference point to calculate electric "// &
1869 : "dipole moments using the dipole integrals in the length form.", &
1870 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1871 : enum_desc=s2a("Use Center of Mass", &
1872 : "Use Center of Atomic Charges", &
1873 : "Use User-defined Point", &
1874 : "Use Origin of Coordinate System"), &
1875 : enum_i_vals=[use_mom_ref_com, &
1876 : use_mom_ref_coac, &
1877 : use_mom_ref_user, &
1878 : use_mom_ref_zero], &
1879 20524 : default_i_val=use_mom_ref_com)
1880 20524 : CALL section_add_keyword(subsection, keyword)
1881 20524 : CALL keyword_release(keyword)
1882 :
1883 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT", &
1884 : description="User-defined reference point.", &
1885 : usage="REFERENCE_POINT x y z", &
1886 20524 : repeats=.FALSE., n_var=3, type_of_var=real_t, unit_str='bohr')
1887 20524 : CALL section_add_keyword(subsection, keyword)
1888 20524 : CALL keyword_release(keyword)
1889 :
1890 20524 : CALL section_add_subsection(section, subsection)
1891 20524 : CALL section_release(subsection)
1892 :
1893 : ! SOC functional
1894 :
1895 : CALL section_create(subsection, __LOCATION__, name="SOC", &
1896 : description="Is jet to be implemented", &
1897 20524 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
1898 :
1899 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1900 : variants=s2a("EPS_FILTER_MATRIX"), &
1901 : description="The threshold used for sparse matrix operations", &
1902 : usage="EPS_FILTER {real}", &
1903 : type_of_var=real_t, &
1904 20524 : default_r_val=1.0E-10_dp)
1905 20524 : CALL section_add_keyword(subsection, keyword)
1906 20524 : CALL keyword_release(keyword)
1907 :
1908 : CALL keyword_create(keyword, __LOCATION__, name="GRID", &
1909 : variants=["ATOMIC_GRID"], &
1910 : description="Specification of the atomic angular and radial grids for "// &
1911 : "a atomic kind. This keyword must be repeated for all kinds! "// &
1912 : "Usage: GRID < LEBEDEV_GRID > < RADIAL_GRID >", &
1913 : usage="GRID {string} {integer} {integer}", &
1914 41048 : n_var=3, type_of_var=char_t, repeats=.TRUE.)
1915 20524 : CALL section_add_keyword(subsection, keyword)
1916 20524 : CALL keyword_release(keyword)
1917 :
1918 20524 : CALL section_add_subsection(section, subsection)
1919 20524 : CALL section_release(subsection)
1920 :
1921 : ! kernel XC functional
1922 20524 : CALL create_xc_section(subsection)
1923 20524 : CALL section_add_subsection(section, subsection)
1924 20524 : CALL section_release(subsection)
1925 :
1926 : ! MGRID subsection
1927 20524 : CALL create_mgrid_section(subsection, create_subsections=.FALSE.)
1928 20524 : CALL section_add_subsection(section, subsection)
1929 20524 : CALL section_release(subsection)
1930 :
1931 : ! sTDA subsection
1932 20524 : CALL create_stda_section(subsection)
1933 20524 : CALL section_add_subsection(section, subsection)
1934 20524 : CALL section_release(subsection)
1935 :
1936 : ! RSE subsection
1937 20524 : CALL create_res_section(subsection)
1938 20524 : CALL section_add_subsection(section, subsection)
1939 20524 : CALL section_release(subsection)
1940 :
1941 : CALL keyword_create(keyword, __LOCATION__, name="DO_BSE", &
1942 : description="Choosing BSE kernel.", &
1943 20524 : usage="DO_BSE", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1944 20524 : CALL section_add_keyword(section, keyword)
1945 20524 : CALL keyword_release(keyword)
1946 :
1947 : CALL keyword_create(keyword, __LOCATION__, name="DO_BSE_W_ONLY", &
1948 : description="Debug option for BSE kernel.", &
1949 20524 : usage="DO_BSE_W_ONLY", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1950 20524 : CALL section_add_keyword(section, keyword)
1951 20524 : CALL keyword_release(keyword)
1952 :
1953 : CALL keyword_create(keyword, __LOCATION__, name="DO_BSE_GW_ONLY", &
1954 : description="Debug option for BSE kernel.", &
1955 20524 : usage="DO_BSE_GW_ONLY", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1956 20524 : CALL section_add_keyword(section, keyword)
1957 20524 : CALL keyword_release(keyword)
1958 :
1959 : ! LRI subsection
1960 20524 : CALL create_lrigpw_section(subsection)
1961 20524 : CALL section_add_subsection(section, subsection)
1962 20524 : CALL section_release(subsection)
1963 :
1964 : ! LINRES section
1965 20524 : CALL create_linres_section(subsection, create_subsections=.FALSE., default_set_tdlr=.TRUE.)
1966 20524 : CALL section_add_subsection(section, subsection)
1967 20524 : CALL section_release(subsection)
1968 :
1969 : ! PRINT subsection
1970 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
1971 20524 : description="Printing of information during the TDDFT run.", repeats=.FALSE.)
1972 :
1973 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="PROGRAM_BANNER", &
1974 : description="Controls the printing of the banner for TDDFPT program", &
1975 20524 : print_level=silent_print_level, filename="__STD_OUT__")
1976 20524 : CALL section_add_subsection(subsection, print_key)
1977 20524 : CALL section_release(print_key)
1978 :
1979 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="GUESS_VECTORS", &
1980 : description="Controls the printing of initial guess vectors.", &
1981 20524 : print_level=low_print_level, filename="__STD_OUT__")
1982 20524 : CALL section_add_subsection(subsection, print_key)
1983 20524 : CALL section_release(print_key)
1984 :
1985 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="ITERATION_INFO", &
1986 : description="Controls the printing of basic iteration information "// &
1987 : "during the TDDFT run.", &
1988 20524 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1989 20524 : CALL section_add_subsection(subsection, print_key)
1990 20524 : CALL section_release(print_key)
1991 :
1992 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="DETAILED_ENERGY", &
1993 : description="Controls the printing of detailed energy information "// &
1994 : "during the TDDFT run.", &
1995 20524 : print_level=medium_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1996 20524 : CALL section_add_subsection(subsection, print_key)
1997 20524 : CALL section_release(print_key)
1998 :
1999 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="BASIS_SET_FILE", &
2000 : description="Controls the printing of a file with all basis sets used.", &
2001 20524 : print_level=debug_print_level, filename="BASIS_SETS")
2002 20524 : CALL section_add_subsection(subsection, print_key)
2003 20524 : CALL section_release(print_key)
2004 :
2005 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="RESTART", &
2006 : description="Controls the dumping of the MO restart file during TDDFPT. "// &
2007 : "By default keeps a short history of three restarts.", &
2008 : print_level=low_print_level, common_iter_levels=3, &
2009 : each_iter_names=s2a("TDDFT_SCF"), each_iter_values=[10], &
2010 20524 : add_last=add_last_numeric, filename="RESTART")
2011 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
2012 : description="Specifies the maximum number of backup copies.", &
2013 : usage="BACKUP_COPIES {int}", &
2014 20524 : default_i_val=1)
2015 20524 : CALL section_add_keyword(print_key, keyword)
2016 20524 : CALL keyword_release(keyword)
2017 20524 : CALL section_add_subsection(subsection, print_key)
2018 20524 : CALL section_release(print_key)
2019 :
2020 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="NTO_ANALYSIS", &
2021 : description="Perform a natural transition orbital analysis.", &
2022 20524 : print_level=medium_print_level)
2023 : CALL keyword_create(keyword, __LOCATION__, name="THRESHOLD", &
2024 : description="Threshold for sum of NTO eigenvalues considered", &
2025 : usage="Threshold 0.95", &
2026 : n_var=1, &
2027 : type_of_var=real_t, &
2028 20524 : default_r_val=0.975_dp)
2029 20524 : CALL section_add_keyword(print_key, keyword)
2030 20524 : CALL keyword_release(keyword)
2031 : CALL keyword_create(keyword, __LOCATION__, name="INTENSITY_THRESHOLD", &
2032 : description="Threshold for oscillator strength to screen states.", &
2033 : usage="Intensity_threshold 0.01", &
2034 : n_var=1, &
2035 : type_of_var=real_t, &
2036 20524 : default_r_val=0.0_dp)
2037 20524 : CALL section_add_keyword(print_key, keyword)
2038 20524 : CALL keyword_release(keyword)
2039 : CALL keyword_create(keyword, __LOCATION__, name="STATE_LIST", &
2040 : description="Specifies a list of states for the NTO calculations.", &
2041 : usage="STATE_LIST {integer} {integer} .. {integer}", &
2042 20524 : n_var=-1, type_of_var=integer_t)
2043 20524 : CALL section_add_keyword(print_key, keyword)
2044 20524 : CALL keyword_release(keyword)
2045 : CALL keyword_create(keyword, __LOCATION__, name="CUBE_FILES", &
2046 : description="Print NTOs on Cube Files", &
2047 : usage="CUBE_FILES {logical}", repeats=.FALSE., n_var=1, &
2048 20524 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
2049 20524 : CALL section_add_keyword(print_key, keyword)
2050 20524 : CALL keyword_release(keyword)
2051 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2052 : description="The stride (X,Y,Z) used to write the cube file "// &
2053 : "(larger values result in smaller cube files). Provide 3 numbers (for X,Y,Z) or"// &
2054 : " 1 number valid for all components.", &
2055 20524 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
2056 20524 : CALL section_add_keyword(print_key, keyword)
2057 20524 : CALL keyword_release(keyword)
2058 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2059 : description="append the cube files when they already exist", &
2060 20524 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2061 20524 : CALL section_add_keyword(print_key, keyword)
2062 20524 : CALL keyword_release(keyword)
2063 20524 : CALL section_add_subsection(subsection, print_key)
2064 20524 : CALL section_release(print_key)
2065 :
2066 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MOS_MOLDEN", &
2067 : description="Write the NTO in Molden file format, for visualisation.", &
2068 20524 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MOS")
2069 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
2070 : description="Unit for coordinates and cell in the MOLDEN file.", &
2071 : usage="UNIT ANGSTROM", &
2072 : enum_c_vals=s2a("BOHR", "ANGSTROM"), &
2073 : enum_desc=s2a("Write in Bohr (AU)", "Write in Angstrom"), &
2074 : enum_i_vals=[1, 2], &
2075 20524 : default_i_val=1)
2076 20524 : CALL section_add_keyword(print_key, keyword)
2077 20524 : CALL keyword_release(keyword)
2078 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_CELL", &
2079 : description="Controls whether the [Cell] block is written to the MOLDEN file.", &
2080 : usage="WRITE_CELL TRUE", &
2081 20524 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2082 20524 : CALL section_add_keyword(print_key, keyword)
2083 20524 : CALL keyword_release(keyword)
2084 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_PSEUDO", &
2085 : description="Controls whether the [Pseudo] block is written to the MOLDEN file.", &
2086 : usage="WRITE_PSEUDO TRUE", &
2087 20524 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2088 20524 : CALL section_add_keyword(print_key, keyword)
2089 20524 : CALL keyword_release(keyword)
2090 : CALL keyword_create(keyword, __LOCATION__, name="MARK_GHOST", &
2091 : description="Controls whether ghost atoms are marked in the [Atoms] block by "// &
2092 : "setting their atomic number to zero.", &
2093 : usage="MARK_GHOST T", &
2094 20524 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2095 20524 : CALL section_add_keyword(print_key, keyword)
2096 20524 : CALL keyword_release(keyword)
2097 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
2098 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
2099 : usage="NDIGITS {int}", &
2100 20524 : default_i_val=3)
2101 20524 : CALL section_add_keyword(print_key, keyword)
2102 20524 : CALL keyword_release(keyword)
2103 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
2104 : description="Representation of Gaussian-type orbitals", &
2105 : default_i_val=gto_spherical, &
2106 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
2107 : enum_desc=s2a( &
2108 : "Cartesian Gaussian orbitals. Use with caution", &
2109 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
2110 20524 : enum_i_vals=[gto_cartesian, gto_spherical])
2111 20524 : CALL section_add_keyword(print_key, keyword)
2112 20524 : CALL keyword_release(keyword)
2113 20524 : CALL section_add_subsection(subsection, print_key)
2114 20524 : CALL section_release(print_key)
2115 :
2116 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="NAMD_PRINT", &
2117 : description="Controls the printout required for NAMD with NEWTONX.", &
2118 20524 : print_level=debug_print_level + 1, filename="CP2K_NEWTONX")
2119 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_VIRTUALS", &
2120 : description="Print occupied AND virtual molecular orbital coefficients", &
2121 20524 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2122 20524 : CALL section_add_keyword(print_key, keyword)
2123 20524 : CALL keyword_release(keyword)
2124 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_PHASES", &
2125 : description="Print phases of occupied and virtuals MOs.", &
2126 20524 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2127 20524 : CALL section_add_keyword(print_key, keyword)
2128 20524 : CALL keyword_release(keyword)
2129 : CALL keyword_create(keyword, __LOCATION__, name="SCALE_WITH_PHASES", &
2130 : description="Scale ES eigenvectors with phases of occupied and virtuals MOs.", &
2131 20524 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2132 20524 : CALL section_add_keyword(print_key, keyword)
2133 20524 : CALL keyword_release(keyword)
2134 20524 : CALL section_add_subsection(subsection, print_key)
2135 20524 : CALL section_release(print_key)
2136 :
2137 : !! SOC PRINT SECTION
2138 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="SOC_PRINT", &
2139 : description="Controls the printout of the tddfpt2_soc modul", &
2140 20524 : print_level=debug_print_level + 1, filename="SOC")
2141 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_eV", &
2142 : description="Will detrement if output in eVolt will be printef.", &
2143 20524 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
2144 20524 : CALL section_add_keyword(print_key, keyword)
2145 20524 : CALL keyword_release(keyword)
2146 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_wn", &
2147 : description="Will detrement if output in wavenumbers will be printed.", &
2148 20524 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2149 20524 : CALL section_add_keyword(print_key, keyword)
2150 20524 : CALL keyword_release(keyword)
2151 : CALL keyword_create(keyword, __LOCATION__, name="SPLITTING", &
2152 : description="Will add the SOC-Splitting as additional output", &
2153 20524 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2154 20524 : CALL section_add_keyword(print_key, keyword)
2155 20524 : CALL keyword_release(keyword)
2156 : CALL keyword_create(keyword, __LOCATION__, name="SOME", &
2157 : description="Will add the SOC-Matrix as additional output in a different file", &
2158 20524 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2159 20524 : CALL section_add_keyword(print_key, keyword)
2160 20524 : CALL keyword_release(keyword)
2161 20524 : CALL section_add_subsection(subsection, print_key)
2162 20524 : CALL section_release(print_key)
2163 :
2164 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="FORCES", &
2165 : description="Controls the calculation and printing of excited state forces. "// &
2166 : "This needs a RUN_TYPE that includes force evaluation, e.g. ENERGY_FORCE", &
2167 20524 : print_level=debug_print_level, filename="TDFORCE")
2168 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2169 : description="Specifies a list of states for the force calculations.", &
2170 : usage="LIST {integer} {integer} .. {integer}", repeats=.TRUE., &
2171 20524 : n_var=-1, type_of_var=integer_t)
2172 20524 : CALL section_add_keyword(print_key, keyword)
2173 20524 : CALL keyword_release(keyword)
2174 : CALL keyword_create(keyword, __LOCATION__, name="THRESHOLD", &
2175 : description="Threshold for oszillator strength to screen states.", &
2176 : usage="Threshold 0.01", &
2177 : n_var=1, &
2178 : type_of_var=real_t, &
2179 20524 : default_r_val=0.0_dp)
2180 20524 : CALL section_add_keyword(print_key, keyword)
2181 20524 : CALL keyword_release(keyword)
2182 20524 : CALL section_add_subsection(subsection, print_key)
2183 20524 : CALL section_release(print_key)
2184 :
2185 20524 : CALL section_add_subsection(section, subsection)
2186 20524 : CALL section_release(subsection)
2187 :
2188 20524 : END SUBROUTINE create_tddfpt2_section
2189 :
2190 : ! **************************************************************************************************
2191 : !> \brief creates the stda input section (simplified Tamm Dancoff Approximation)
2192 : !> \param section the section to create
2193 : ! **************************************************************************************************
2194 20524 : SUBROUTINE create_stda_section(section)
2195 : TYPE(section_type), POINTER :: section
2196 :
2197 : TYPE(keyword_type), POINTER :: keyword
2198 :
2199 20524 : CPASSERT(.NOT. ASSOCIATED(section))
2200 : CALL section_create(section, __LOCATION__, name="sTDA", &
2201 : description="parameters needed and setup for sTDA calculations", &
2202 20524 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
2203 20524 : NULLIFY (keyword)
2204 :
2205 : CALL keyword_create(keyword, __LOCATION__, name="FRACTION", &
2206 : variants=["HFX_FRACTION"], &
2207 : description="The fraction of TB Hartree-Fock exchange to use in the Kernel. "// &
2208 : "0.0 implies no HFX part is used in the kernel. ", &
2209 41048 : usage="FRACTION 0.0", default_r_val=0.0_dp)
2210 20524 : CALL section_add_keyword(section, keyword)
2211 20524 : CALL keyword_release(keyword)
2212 :
2213 : ! even if scaling parameter for exchange FRACTION (see above) is zero, the semi-empirical electron repulsion
2214 : ! operator for exchange is not, so that a keyword is required to switch off sTDA exchange (if wanted)
2215 : CALL keyword_create(keyword, __LOCATION__, name="DO_EXCHANGE", &
2216 : description="Explicitly including or switching off sTDA exchange", &
2217 20524 : usage="DO_EXCHANGE", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
2218 20524 : CALL section_add_keyword(section, keyword)
2219 20524 : CALL keyword_release(keyword)
2220 :
2221 : CALL keyword_create(keyword, __LOCATION__, name="DO_EWALD", &
2222 : description="Use Ewald type method for Coulomb interaction", &
2223 20524 : usage="DO_EWALD", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2224 20524 : CALL section_add_keyword(section, keyword)
2225 20524 : CALL keyword_release(keyword)
2226 :
2227 : CALL keyword_create(keyword, __LOCATION__, name="EPS_TD_FILTER", &
2228 : description="Threshold for filtering the transition density matrix", &
2229 20524 : usage="EPS_TD_FILTER epsf", default_r_val=1.e-10_dp)
2230 20524 : CALL section_add_keyword(section, keyword)
2231 20524 : CALL keyword_release(keyword)
2232 :
2233 : CALL keyword_create(keyword, __LOCATION__, name="MATAGA_NISHIMOTO_CEXP", &
2234 : description="Exponent used in Mataga-Nishimoto formula for Coulomb (alpha). "// &
2235 : "Default value is method dependent!", &
2236 20524 : usage="MATAGA_NISHIMOTO_CEXP cexp", default_r_val=-99.0_dp)
2237 20524 : CALL section_add_keyword(section, keyword)
2238 20524 : CALL keyword_release(keyword)
2239 :
2240 : CALL keyword_create(keyword, __LOCATION__, name="MATAGA_NISHIMOTO_XEXP", &
2241 : description="Exponent used in Mataga-Nishimoto formula for Exchange (beta). "// &
2242 : "Default value is method dependent!", &
2243 20524 : usage="MATAGA_NISHIMOTO_XEXP xexp", default_r_val=-99.0_dp)
2244 20524 : CALL section_add_keyword(section, keyword)
2245 20524 : CALL keyword_release(keyword)
2246 :
2247 : CALL keyword_create(keyword, __LOCATION__, name="COULOMB_SR_CUT", &
2248 : description="Maximum range of short range part of Coulomb interaction.", &
2249 20524 : usage="COULOMB_SR_CUT rcut", default_r_val=20.0_dp)
2250 20524 : CALL section_add_keyword(section, keyword)
2251 20524 : CALL keyword_release(keyword)
2252 :
2253 : CALL keyword_create(keyword, __LOCATION__, name="COULOMB_SR_EPS", &
2254 : description="Threshold for short range part of Coulomb interaction.", &
2255 20524 : usage="COULOMB_SR_EPS sreps", default_r_val=1.e-03_dp)
2256 20524 : CALL section_add_keyword(section, keyword)
2257 20524 : CALL keyword_release(keyword)
2258 :
2259 20524 : END SUBROUTINE create_stda_section
2260 :
2261 : ! **************************************************************************************************
2262 : !> \brief creates the RES input section (Reduced Excitation Space)
2263 : !> \param section the section to create
2264 : ! **************************************************************************************************
2265 20524 : SUBROUTINE create_res_section(section)
2266 : TYPE(section_type), POINTER :: section
2267 :
2268 : TYPE(keyword_type), POINTER :: keyword
2269 :
2270 20524 : CPASSERT(.NOT. ASSOCIATED(section))
2271 : CALL section_create(section, __LOCATION__, name="REDUCED_EXCITATION_SPACE", &
2272 : description="Sets up a restricted (reduced) excitation space for TDDFT", &
2273 20524 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
2274 :
2275 20524 : NULLIFY (keyword)
2276 : CALL keyword_create(keyword, __LOCATION__, &
2277 : name="_SECTION_PARAMETERS_", &
2278 : description="Controls the activation of RES calculation.", &
2279 : default_l_val=.FALSE., &
2280 20524 : lone_keyword_l_val=.TRUE.)
2281 20524 : CALL section_add_keyword(section, keyword)
2282 20524 : CALL keyword_release(keyword)
2283 :
2284 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_WINDOW", &
2285 : description="Upper and lower cutoffs [eV] for orbitals to be included for excitations. ", &
2286 : usage="ENERGY_WINDOW -5.0 0.0", default_r_vals=[-1.0E10_dp, 1.0E10_dp], &
2287 20524 : type_of_var=real_t, unit_str="eV")
2288 20524 : CALL section_add_keyword(section, keyword)
2289 20524 : CALL keyword_release(keyword)
2290 :
2291 : CALL keyword_create(keyword, __LOCATION__, name="UPPER_ENERGY_CUTOFF", &
2292 : description="Upper energy cutoff [eV] for orbitals to be included in excitations.", &
2293 : usage="UPPER_ENERGY_CUTOFF -5.0", default_r_val=1.0E10_dp, &
2294 20524 : type_of_var=real_t, unit_str="eV")
2295 20524 : CALL section_add_keyword(section, keyword)
2296 20524 : CALL keyword_release(keyword)
2297 :
2298 : CALL keyword_create(keyword, __LOCATION__, name="LOWER_ENERGY_CUTOFF", &
2299 : description="Lower energy cutoff [eV] for orbitals to be included in excitations.", &
2300 : usage="LOWER_ENERGY_CUTOFF -5.0", default_r_val=-1.0E10_dp, &
2301 20524 : type_of_var=real_t, unit_str="eV")
2302 20524 : CALL section_add_keyword(section, keyword)
2303 20524 : CALL keyword_release(keyword)
2304 :
2305 : CALL keyword_create(keyword, __LOCATION__, name="MOLECULE_LIST", &
2306 : description="Indices of molecules to be excited. "// &
2307 : "This implies the calculation of molecular states through orbital location "// &
2308 : "and subspace diagonalization.", &
2309 : usage="MOLECULE_LIST {integer} {integer} .. {integer} ", &
2310 20524 : n_var=-1, type_of_var=integer_t, repeats=.FALSE.)
2311 20524 : CALL section_add_keyword(section, keyword)
2312 20524 : CALL keyword_release(keyword)
2313 :
2314 20524 : END SUBROUTINE create_res_section
2315 :
2316 : ! **************************************************************************************************
2317 : !> \brief creates an input section for electronic band structure calculations
2318 : !> \param section section to create
2319 : !> \par History
2320 : !> * 07.2023 created [Jan Wilhelm]
2321 : ! **************************************************************************************************
2322 10262 : SUBROUTINE create_bandstructure_section(section)
2323 : TYPE(section_type), POINTER :: section
2324 :
2325 : TYPE(keyword_type), POINTER :: keyword
2326 : TYPE(section_type), POINTER :: subsection
2327 :
2328 10262 : CPASSERT(.NOT. ASSOCIATED(section))
2329 : CALL section_create(section, __LOCATION__, name="BANDSTRUCTURE", &
2330 : description="Parameters needed to set up a calculation for "// &
2331 : "electronic level energies of molecules and the electronic band "// &
2332 : "structure of materials from post-SCF schemes (GW, perturbative "// &
2333 : "spin-orbit coupling). Also, the density of states (DOS), "// &
2334 : "projected density of states (PDOS), local density of states (LDOS), "// &
2335 : "local valence band maximum (LVBM), local conduction band minimum "// &
2336 : "(LCBM) and local band gap can be calculated. Please note that "// &
2337 : "all methods in this section start from a Gamma-only DFT SCF. "// &
2338 : "You need to make sure that the cell chosen in the DFT SCF is "// &
2339 : "converged in the cell size. Band structures are computed "// &
2340 : "for the primitive cell (i.e. the smallest possible unit cell of "// &
2341 : "the input structure which is detected automatically). Moreover, "// &
2342 : "spin-orbit coupling (SOC) on eigenvalues and band structures is "// &
2343 : "available using Hartwigsen-Goedecker-Hutter "// &
2344 : "pseudopotentials.", &
2345 10262 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
2346 :
2347 10262 : NULLIFY (keyword, subsection)
2348 : CALL keyword_create(keyword, __LOCATION__, &
2349 : name="_SECTION_PARAMETERS_", &
2350 : description="Controls the activation of the band structure calculation.", &
2351 : default_l_val=.FALSE., &
2352 10262 : lone_keyword_l_val=.TRUE.)
2353 10262 : CALL section_add_keyword(section, keyword)
2354 10262 : CALL keyword_release(keyword)
2355 :
2356 : ! here we generate a subsection for getting a k-point path for the bandstructure
2357 10262 : CALL create_kpoint_set_section(subsection, "BANDSTRUCTURE_PATH")
2358 10262 : CALL section_add_subsection(section, subsection)
2359 10262 : CALL section_release(subsection)
2360 :
2361 10262 : CALL create_gw_section(subsection)
2362 10262 : CALL section_add_subsection(section, subsection)
2363 10262 : CALL section_release(subsection)
2364 :
2365 10262 : CALL create_gw_ri_rs_section(subsection)
2366 10262 : CALL section_add_subsection(section, subsection)
2367 10262 : CALL section_release(subsection)
2368 :
2369 10262 : CALL create_soc_section(subsection)
2370 10262 : CALL section_add_subsection(section, subsection)
2371 10262 : CALL section_release(subsection)
2372 :
2373 10262 : CALL create_dos_section(subsection)
2374 10262 : CALL section_add_subsection(section, subsection)
2375 10262 : CALL section_release(subsection)
2376 :
2377 10262 : END SUBROUTINE create_bandstructure_section
2378 :
2379 : ! **************************************************************************************************
2380 : !> \brief creates an input section for a GW calculation for the electronic band structure
2381 : !> \param section section to create
2382 : !> \par History
2383 : !> * 07.2023 created [Jan Wilhelm]
2384 : ! **************************************************************************************************
2385 10262 : SUBROUTINE create_gw_section(section)
2386 : TYPE(section_type), POINTER :: section
2387 :
2388 : TYPE(keyword_type), POINTER :: keyword
2389 : TYPE(section_type), POINTER :: print_key, subsection
2390 :
2391 10262 : CPASSERT(.NOT. ASSOCIATED(section))
2392 : CALL section_create(section, __LOCATION__, name="GW", &
2393 : description="Parameters needed to set up a GW calculation for "// &
2394 : "electronic level energies $\varepsilon_{n\mathbf{k}}^{G_0W_0}$ "// &
2395 : "of molecules and the band structure of materials: "// &
2396 : "$\varepsilon_{n\mathbf{k}}^{G_0W_0}= "// &
2397 : "\varepsilon_{n\mathbf{k}}^\text{DFT}+\Sigma_{n\mathbf{k}} "// &
2398 : "-v^\text{xc}_{n\mathbf{k}}$. "// &
2399 : "For the GW algorithm for molecules, see "// &
2400 : "<https://doi.org/10.1021/acs.jctc.0c01282>. "// &
2401 : "For 2D materials, see <https://doi.org/10.1021/acs.jctc.3c01230>.", &
2402 10262 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
2403 :
2404 10262 : NULLIFY (keyword)
2405 : CALL keyword_create(keyword, __LOCATION__, &
2406 : name="_SECTION_PARAMETERS_", &
2407 : description="Controls the activation of the GW calculation.", &
2408 : default_l_val=.FALSE., &
2409 10262 : lone_keyword_l_val=.TRUE.)
2410 10262 : CALL section_add_keyword(section, keyword)
2411 10262 : CALL keyword_release(keyword)
2412 :
2413 : CALL keyword_create(keyword, __LOCATION__, name="NUM_TIME_FREQ_POINTS", &
2414 : description="Number of discrete points for the imaginary-time "// &
2415 : "grid and the imaginary-frequency grid. The more points, the more "// &
2416 : "precise is the calculation. Typically, 10 points are good "// &
2417 : "for 0.1 eV precision of band structures and molecular energy "// &
2418 : "levels, 20 points for 0.03 eV precision, "// &
2419 : "and 30 points for 0.01 eV precision, see Table I in "// &
2420 : "<https://doi.org/10.1021/acs.jctc.0c01282>. GW computation time "// &
2421 : "increases linearly with `NUM_TIME_FREQ_POINTS`.", &
2422 : usage="NUM_TIME_FREQ_POINTS 30", &
2423 10262 : default_i_val=30)
2424 10262 : CALL section_add_keyword(section, keyword)
2425 10262 : CALL keyword_release(keyword)
2426 :
2427 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
2428 : description="Determines a threshold for the DBCSR based sparse "// &
2429 : "multiplications. Normally, `EPS_FILTER` determines accuracy "// &
2430 : "and timing of low-scaling GW calculations. (Lower filter means "// &
2431 : "higher numerical precision, but higher computational cost.)", &
2432 : usage="EPS_FILTER 1.0E-6", &
2433 10262 : default_r_val=1.0E-8_dp)
2434 10262 : CALL section_add_keyword(section, keyword)
2435 10262 : CALL keyword_release(keyword)
2436 :
2437 : CALL keyword_create(keyword, __LOCATION__, name="REGULARIZATION_MINIMAX", &
2438 : description="Parameter to regularize the Fourier transformation with minimax grids. "// &
2439 : "In case the parameter 0.0 is chosen, no regularization is performed.", &
2440 : usage="REGULARIZATION_MINIMAX 1.0E-4", &
2441 10262 : default_r_val=-1.0_dp)
2442 10262 : CALL section_add_keyword(section, keyword)
2443 10262 : CALL keyword_release(keyword)
2444 :
2445 : CALL keyword_create(keyword, __LOCATION__, name="REGULARIZATION_RI", &
2446 : description="Parameter for RI regularization, setting a negative "// &
2447 : "value triggers the default value. Affects RI basis set convergence "// &
2448 : "but in any case large RI basis will give RI basis set convergence.", &
2449 : usage="REGULARIZATION_RI 1.0E-4", &
2450 10262 : default_r_val=-1.0_dp)
2451 10262 : CALL section_add_keyword(section, keyword)
2452 10262 : CALL keyword_release(keyword)
2453 :
2454 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS_RI", &
2455 : description="The cutoff radius (in Angstrom) for the truncated "// &
2456 : "Coulomb operator. The larger the cutoff radius, the faster "// &
2457 : "converges the resolution of the identity (RI) with respect to the "// &
2458 : "RI basis set size. Larger cutoff radius means higher computational "// &
2459 : "cost.", &
2460 : usage="CUTOFF_RADIUS_RI 3.0", &
2461 : default_r_val=cp_unit_to_cp2k(value=3.0_dp, unit_str="angstrom"), &
2462 10262 : type_of_var=real_t, unit_str="angstrom")
2463 10262 : CALL section_add_keyword(section, keyword)
2464 10262 : CALL keyword_release(keyword)
2465 :
2466 : CALL keyword_create(keyword, __LOCATION__, name="MEMORY_PER_PROC", &
2467 : description="Specify the available memory per MPI process. Set "// &
2468 : "`MEMORY_PER_PROC` as accurately as possible for good performance. If "// &
2469 : "`MEMORY_PER_PROC` is set lower as the actually available "// &
2470 : "memory per MPI process, the performance will be "// &
2471 : "bad; if `MEMORY_PER_PROC` is set higher as the actually "// &
2472 : "available memory per MPI process, the program might run out of "// &
2473 : "memory. You can calculate `MEMORY_PER_PROC` as follows: "// &
2474 : "Get the memory per node on your machine, mem_per_node "// &
2475 : "(for example, from a supercomputer website, typically between "// &
2476 : "100 GB and 2 TB), get the number of "// &
2477 : "MPI processes per node, n_MPI_proc_per_node"// &
2478 : " (for example from your run-script; if you "// &
2479 : "use slurm, the number behind '--ntasks-per-node' is the number "// &
2480 : "of MPI processes per node). Then calculate "// &
2481 : "`MEMORY_PER_PROC` = mem_per_node / n_MPI_proc_per_node "// &
2482 : "(typically between 2 GB and 50 GB). Unit of keyword: Gigabyte (GB).", &
2483 : usage="MEMORY_PER_PROC 16", &
2484 10262 : default_r_val=2.0_dp)
2485 10262 : CALL section_add_keyword(section, keyword)
2486 10262 : CALL keyword_release(keyword)
2487 :
2488 : CALL keyword_create(keyword, __LOCATION__, name="APPROX_KP_EXTRAPOL", &
2489 : description="If true, use only a 4x4 kpoint mesh for frequency "// &
2490 : "points $\omega_j, j \ge 2$ (instead of a 4x4 and 6x6 k-point mesh). "// &
2491 : "The k-point extrapolation of $W_{PQ}(i\omega_j,\mathbf{q})$ "// &
2492 : "is done approximately from $W_{PQ}(i\omega_1,\mathbf{q})$.", &
2493 : usage="APPROX_KP_EXTRAPOL", &
2494 10262 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2495 10262 : CALL section_add_keyword(section, keyword)
2496 10262 : CALL keyword_release(keyword)
2497 :
2498 : CALL keyword_create(keyword, __LOCATION__, name="SIZE_LATTICE_SUM", &
2499 : description="Parameter determines how many neighbor cells $\mathbf{R}$ "// &
2500 : "are used for computing "// &
2501 : "$V_{PQ}(\mathbf{k}) = "// &
2502 : "\sum_{\mathbf{R}} e^{i\mathbf{k}\cdot\mathbf{R}}\,\langle P, "// &
2503 : "\text{cell}{=}\mathbf{0}|1/r|Q,\text{cell}{=}\mathbf{R}\rangle$. "// &
2504 : "Normally, parameter does not need to be touched.", &
2505 : usage="SIZE_LATTICE_SUM 4", &
2506 10262 : default_i_val=3)
2507 10262 : CALL section_add_keyword(section, keyword)
2508 10262 : CALL keyword_release(keyword)
2509 :
2510 : CALL keyword_create( &
2511 : keyword, __LOCATION__, name="KPOINTS_W", &
2512 : description="Monkhorst-Pack k-point mesh of size N_x, N_y, N_z for calculating "// &
2513 : "$W_{PQ}^\mathbf{R}=\int_\text{BZ}\frac{d\mathbf{k}}{\Omega_\text{BZ}}\, "// &
2514 : "e^{-i\mathbf{k}\cdot\mathbf{R}}\,W_{PQ}(\mathbf{k})$. "// &
2515 : "For non-periodic directions α, choose N_α = 1. "// &
2516 : "Automatic choice of the k-point mesh for negative "// &
2517 : "values, i.e. KPOINTS_W -1 -1 -1. "// &
2518 : "K-point extrapolation of W is automatically switched on.", &
2519 : usage="KPOINTS_W N_x N_y N_z", &
2520 10262 : n_var=3, type_of_var=integer_t, default_i_vals=[-1, -1, -1])
2521 10262 : CALL section_add_keyword(section, keyword)
2522 10262 : CALL keyword_release(keyword)
2523 :
2524 : CALL keyword_create(keyword, __LOCATION__, name="HEDIN_SHIFT", &
2525 : description="If true, use Hedin's shift in G0W0, evGW and evGW0. "// &
2526 : "Details see in Li et al. JCTC 18, 7570 "// &
2527 : "(2022), Figure 1. G0W0 with Hedin's shift should give "// &
2528 : "similar GW eigenvalues as evGW0; at a lower "// &
2529 : "computational cost.", &
2530 : usage="HEDIN_SHIFT", &
2531 : default_l_val=.FALSE., &
2532 10262 : lone_keyword_l_val=.TRUE.)
2533 10262 : CALL section_add_keyword(section, keyword)
2534 10262 : CALL keyword_release(keyword)
2535 :
2536 : CALL keyword_create(keyword, __LOCATION__, name="FREQ_MAX_FIT", &
2537 : description="For analytic continuation, a fit on Σ(iω) is performed. "// &
2538 : "This fit is then evaluated at a real frequency, Σ(ω), which is used "// &
2539 : "in the quasiparticle equation "// &
2540 : "$\varepsilon_{n\mathbf{k}}^{G_0W_0}= "// &
2541 : "\varepsilon_{n\mathbf{k}}^\text{DFT}+\Sigma_{n\mathbf{k}} "// &
2542 : "-v^\text{xc}_{n\mathbf{k}}$. The keyword FREQ_MAX_FIT "// &
2543 : "determines fitting range for the self-energy Σ(iω) on "// &
2544 : "imaginary axis: i*[0, ω_max] for empty orbitals/bands, i*[-ω_max,0] "// &
2545 : "for occ orbitals. A smaller ω_max might lead to better numerical "// &
2546 : "stability (i.e., if you observe clearly wrong GW eigenvalues/bands "// &
2547 : "around HOMO/LUMO, decreasing ω_max might fix this issue). "// &
2548 : "A small benchmark of ω_max is contained in Fig. 5 of "// &
2549 : "J. Wilhelm et al., JCTC 12, 3623-3635 (2016). "// &
2550 : "Note that we used ω_max = 1 Ha = 27.211 eV in the benchmark "// &
2551 : "M. Azizi et al., PRB 109, 245101 (2024).", &
2552 : unit_str="eV", &
2553 : usage="FREQ_MAX_FIT 20.0", &
2554 10262 : default_r_val=cp_unit_to_cp2k(value=10.0_dp, unit_str="eV"))
2555 10262 : CALL section_add_keyword(section, keyword)
2556 10262 : CALL keyword_release(keyword)
2557 :
2558 10262 : NULLIFY (subsection, print_key)
2559 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
2560 : description="Printing of GW restarts.", &
2561 10262 : n_keywords=2, n_subsections=1, repeats=.FALSE.)
2562 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
2563 : description="Controls the printing of restart files "// &
2564 : "for χ, W, Σ.", &
2565 : filename="", print_level=low_print_level, &
2566 10262 : common_iter_levels=3)
2567 10262 : CALL section_add_subsection(subsection, print_key)
2568 10262 : CALL section_release(print_key)
2569 :
2570 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_DBT_CONTRACT", &
2571 : description="Prints information of contraction routines.", &
2572 : usage="PRINT_DBT_CONTRACT", &
2573 : default_l_val=.FALSE., &
2574 10262 : lone_keyword_l_val=.TRUE.)
2575 10262 : CALL section_add_keyword(subsection, keyword)
2576 10262 : CALL keyword_release(keyword)
2577 :
2578 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_DBT_CONTRACT_VERBOSE", &
2579 : description="Prints verbose information of contraction routines.", &
2580 : usage="PRINT_DBT_CONTRACT_VERBOSE", &
2581 : default_l_val=.FALSE., &
2582 10262 : lone_keyword_l_val=.TRUE.)
2583 10262 : CALL section_add_keyword(subsection, keyword)
2584 10262 : CALL keyword_release(keyword)
2585 :
2586 10262 : CALL section_add_subsection(section, subsection)
2587 10262 : CALL section_release(subsection)
2588 :
2589 10262 : END SUBROUTINE create_gw_section
2590 :
2591 : ! **************************************************************************************************
2592 : !> \brief creates an input section for Real-Space Resolution of Identity GW
2593 : !> \param section section to create
2594 : !> \par History
2595 : !> * 04.2026 created [Ritaj Tyagi]
2596 : ! **************************************************************************************************
2597 10262 : SUBROUTINE create_gw_ri_rs_section(section)
2598 : TYPE(section_type), POINTER :: section
2599 :
2600 : TYPE(keyword_type), POINTER :: keyword
2601 :
2602 10262 : CPASSERT(.NOT. ASSOCIATED(section))
2603 : CALL section_create(section, __LOCATION__, name="GW_RI_RS", &
2604 : description="Parameters needed to set up a RI-RS based GW calculation", &
2605 10262 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
2606 :
2607 10262 : NULLIFY (keyword)
2608 : CALL keyword_create(keyword, __LOCATION__, &
2609 : name="_SECTION_PARAMETERS_", &
2610 : description="Controls the activation of the GW RI-RS calculation.", &
2611 : default_l_val=.FALSE., &
2612 10262 : lone_keyword_l_val=.TRUE.)
2613 10262 : CALL section_add_keyword(section, keyword)
2614 10262 : CALL keyword_release(keyword)
2615 :
2616 : CALL keyword_create(keyword, __LOCATION__, name="TIKHONOV", &
2617 : description="Parameter for regularization used in RI-RS. "// &
2618 : "See Equation (9) in 10.1063/1.5090605 for more details", &
2619 : usage="TIKHONOV 1.0E-8", &
2620 10262 : default_r_val=1.0E-08_dp)
2621 10262 : CALL section_add_keyword(section, keyword)
2622 10262 : CALL keyword_release(keyword)
2623 :
2624 : CALL keyword_create(keyword, __LOCATION__, name="GRID_SELECT", &
2625 : description="Selection of grid type (1) def2-TZVPP (2) cc-pVTZ ", &
2626 : usage="GRID_SELECT 1", &
2627 10262 : default_i_val=1)
2628 10262 : CALL section_add_keyword(section, keyword)
2629 10262 : CALL keyword_release(keyword)
2630 :
2631 : CALL keyword_create(keyword, __LOCATION__, name="CHUNK_SIZE_DBCSR", &
2632 : description="Chunk size for DBCSR matrices", &
2633 : usage="CHUNK_SIZE_DBCSR 256", &
2634 10262 : default_i_val=256)
2635 10262 : CALL section_add_keyword(section, keyword)
2636 10262 : CALL keyword_release(keyword)
2637 :
2638 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS_RI_RS", &
2639 : description="The cutoff radius (in Angstrom) for the Resolution "// &
2640 : "of Identity Real Space Approximation", &
2641 : usage="CUTOFF_RADIUS_RI_RS 15.0", &
2642 : default_r_val=cp_unit_to_cp2k(value=15.0_dp, unit_str="angstrom"), &
2643 10262 : type_of_var=real_t, unit_str="angstrom")
2644 10262 : CALL section_add_keyword(section, keyword)
2645 10262 : CALL keyword_release(keyword)
2646 :
2647 10262 : END SUBROUTINE create_gw_ri_rs_section
2648 :
2649 : ! **************************************************************************************************
2650 : !> \brief creates an input section for calculation SOC for the electronic band structure
2651 : !> \param section section to create
2652 : !> \par History
2653 : !> * 09.2023 created [Jan Wilhelm]
2654 : ! **************************************************************************************************
2655 10262 : SUBROUTINE create_soc_section(section)
2656 : TYPE(section_type), POINTER :: section
2657 :
2658 : TYPE(keyword_type), POINTER :: keyword
2659 :
2660 10262 : CPASSERT(.NOT. ASSOCIATED(section))
2661 : CALL section_create(section, __LOCATION__, name="SOC", &
2662 : description="Switch on or off spin-orbit coupling. Use SOC "// &
2663 : "parameters from non-local pseudopotentials as given in "// &
2664 : "Hartwigsen, Goedecker, Hutter, Eq.(18), (19), "// &
2665 : "<https://doi.org/10.1103/PhysRevB.58.3641>, "// &
2666 : "$V_{\mu\nu}^{\mathrm{SOC}, (\alpha)} = "// &
2667 : "(\hbar/2) \langle \phi_\mu | \sum_l \Delta "// &
2668 : "V_l^\mathrm{SO}(\mathbf{r},\mathbf{r}') "// &
2669 : "L^{(\alpha)} | \phi_\nu \rangle, "// &
2670 : "\alpha = x, y, z$.", &
2671 10262 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
2672 :
2673 10262 : NULLIFY (keyword)
2674 : CALL keyword_create(keyword, __LOCATION__, &
2675 : name="_SECTION_PARAMETERS_", &
2676 : description="Controls the activation of the SOC calculation.", &
2677 : default_l_val=.FALSE., &
2678 10262 : lone_keyword_l_val=.TRUE.)
2679 10262 : CALL section_add_keyword(section, keyword)
2680 10262 : CALL keyword_release(keyword)
2681 :
2682 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_WINDOW", &
2683 : description="Apply SOC only for states with eigenvalues in the "// &
2684 : "interval $[\varepsilon_\mathrm{VBM}-E_\mathrm{window}/2, "// &
2685 : "\varepsilon_\mathrm{CBM}+E_\mathrm{window}/2]$. Might be necessary "// &
2686 : "to use for large systems to prevent numerical instabilities.", &
2687 : usage="ENERGY_WINDOW 5.0", &
2688 : default_r_val=cp_unit_to_cp2k(value=40.0_dp, unit_str="eV"), &
2689 10262 : unit_str="eV")
2690 10262 : CALL section_add_keyword(section, keyword)
2691 10262 : CALL keyword_release(keyword)
2692 :
2693 10262 : END SUBROUTINE create_soc_section
2694 :
2695 : ! **************************************************************************************************
2696 : !> \brief input section for computing the density of states and the projected density of states
2697 : !> \param section section to create
2698 : !> \par History
2699 : !> * 09.2023 created [Jan Wilhelm]
2700 : ! **************************************************************************************************
2701 10262 : SUBROUTINE create_dos_section(section)
2702 : TYPE(section_type), POINTER :: section
2703 :
2704 : TYPE(keyword_type), POINTER :: keyword
2705 : TYPE(section_type), POINTER :: subsection
2706 :
2707 10262 : CPASSERT(.NOT. ASSOCIATED(section))
2708 : CALL section_create(section, __LOCATION__, name="DOS", &
2709 : description="Parameters needed to calculate the density of states "// &
2710 : "(DOS) and the projected density of states (PDOS).", &
2711 10262 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
2712 :
2713 10262 : NULLIFY (keyword)
2714 : CALL keyword_create(keyword, __LOCATION__, &
2715 : name="_SECTION_PARAMETERS_", &
2716 : description="Controls the activation of the DOS calculation.", &
2717 : default_l_val=.FALSE., &
2718 10262 : lone_keyword_l_val=.TRUE.)
2719 10262 : CALL section_add_keyword(section, keyword)
2720 10262 : CALL keyword_release(keyword)
2721 :
2722 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_WINDOW", &
2723 : description="Print DOS and PDOS in the energy window "// &
2724 : "$[\varepsilon_\mathrm{VBM}-E_\mathrm{window}/2, "// &
2725 : "\varepsilon_\mathrm{CBM}+E_\mathrm{window}/2]$,"// &
2726 : " where VBM is the valence "// &
2727 : "band maximum (or highest occupied molecular orbital, HOMO, for "// &
2728 : "molecules) and CBM the conduction band minimum (or lowest "// &
2729 : "unoccupied molecular orbital, LUMO, for molecules).", &
2730 : usage="ENERGY_WINDOW 5.0", &
2731 : default_r_val=cp_unit_to_cp2k(value=10.0_dp, unit_str="eV"), &
2732 10262 : unit_str="eV")
2733 10262 : CALL section_add_keyword(section, keyword)
2734 10262 : CALL keyword_release(keyword)
2735 :
2736 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_STEP", &
2737 : description="Resolution of the energy E when computing the $\rho(E)$.", &
2738 : usage="ENERGY_STEP 0.01", &
2739 : default_r_val=cp_unit_to_cp2k(value=0.01_dp, unit_str="eV"), &
2740 10262 : unit_str="eV")
2741 10262 : CALL section_add_keyword(section, keyword)
2742 10262 : CALL keyword_release(keyword)
2743 :
2744 : CALL keyword_create(keyword, __LOCATION__, name="BROADENING", &
2745 : description="Broadening α in Gaussians used in the DOS; "// &
2746 : "$\rho(E) = \sum_n \exp(((E-\varepsilon_n)/\alpha)^2)/("// &
2747 : " \sqrt{2\pi} \alpha)$.", &
2748 : usage="BROADENING 0.01", &
2749 : default_r_val=cp_unit_to_cp2k(value=0.01_dp, unit_str="eV"), &
2750 10262 : unit_str="eV")
2751 10262 : CALL section_add_keyword(section, keyword)
2752 10262 : CALL keyword_release(keyword)
2753 :
2754 : CALL keyword_create( &
2755 : keyword, __LOCATION__, name="KPOINTS", &
2756 : description="Monkhorst-Pack k-point mesh of size N_x, N_y, N_z for calculating "// &
2757 : "the density of states (DOS). In GW, the KPOINT_DOS mesh is thus used as k-point "// &
2758 : "mesh for the self-energy. For non-periodic directions α, choose N_α = 1. "// &
2759 : "Automatic choice of the k-point mesh for negative "// &
2760 : "values, i.e. KPOINTS_DOS -1 -1 -1 (automatic choice: N_α = 1 in non-periodic "// &
2761 : "direction, 8 k-points in periodic direction). If you like to compute a "// &
2762 : "band structure along a k-path, you can specify the k-path in "// &
2763 : "&KPOINT_SET.", &
2764 : usage="KPOINTS N_x N_y N_z", &
2765 10262 : n_var=3, type_of_var=integer_t, default_i_vals=[-1, -1, -1])
2766 10262 : CALL section_add_keyword(section, keyword)
2767 10262 : CALL keyword_release(keyword)
2768 :
2769 10262 : NULLIFY (subsection)
2770 10262 : CALL create_ldos_section(subsection)
2771 10262 : CALL section_add_subsection(section, subsection)
2772 10262 : CALL section_release(subsection)
2773 :
2774 10262 : END SUBROUTINE create_dos_section
2775 :
2776 : ! **************************************************************************************************
2777 : !> \brief ...
2778 : !> \param section ...
2779 : ! **************************************************************************************************
2780 10262 : SUBROUTINE create_ldos_section(section)
2781 : TYPE(section_type), POINTER :: section
2782 :
2783 : TYPE(keyword_type), POINTER :: keyword
2784 :
2785 10262 : CPASSERT(.NOT. ASSOCIATED(section))
2786 : CALL section_create(section, __LOCATION__, name="LDOS", &
2787 : description="Parameters needed to calculate the local density "// &
2788 : "of states (LDOS). "// &
2789 : "The LDOS is computed as $\rho(\mathbf{r},E) = "// &
2790 : "\sum\limits_{n,\mathbf{k}}"// &
2791 : " |\psi_{n\mathbf{k}}(r)|^2\, w_\mathbf{k}\, g(E-\varepsilon_{n\mathbf{k}})$ "// &
2792 : "using the Gaussian weight function "// &
2793 : "$g(x) = \exp(x^2/\alpha^2)/(\sqrt{2\pi}\alpha)$, $\alpha$ is the broadening "// &
2794 : "from the &DOS section, and the k-point weight "// &
2795 : "$w_\mathbf{k}$. The k-mesh is taken from the &DOS section.", &
2796 10262 : n_keywords=2, repeats=.FALSE.)
2797 :
2798 10262 : NULLIFY (keyword)
2799 : CALL keyword_create(keyword, __LOCATION__, &
2800 : name="_SECTION_PARAMETERS_", &
2801 : description="Activates the local VBM CBM gap calculation.", &
2802 : default_l_val=.FALSE., &
2803 10262 : lone_keyword_l_val=.TRUE.)
2804 10262 : CALL section_add_keyword(section, keyword)
2805 10262 : CALL keyword_release(keyword)
2806 :
2807 : CALL keyword_create(keyword, __LOCATION__, name="INTEGRATION", &
2808 : description="Defines whether the LDOS is integrated along a "// &
2809 : "coordinate. As an example, for INTEGRATION Z, the LDOS "// &
2810 : "$\rho(x,y,E) = \int dz\, \rho(x,y,z,E)$ is computed.", &
2811 : usage="INTEGRATION Z", &
2812 : enum_c_vals=s2a("X", "Y", "Z", "NONE"), &
2813 : enum_i_vals=[int_ldos_x, int_ldos_y, int_ldos_z, int_ldos_none], &
2814 : enum_desc=s2a("Integrate over x coordinate (not yet implemented).", &
2815 : "Integrate over y coordinate (not yet implemented).", &
2816 : "Integrate over z coordinate.", &
2817 : "No integration, print cube file as function "// &
2818 : "of x,y,z (not yet implemented)."), &
2819 10262 : default_i_val=int_ldos_z)
2820 10262 : CALL section_add_keyword(section, keyword)
2821 10262 : CALL keyword_release(keyword)
2822 :
2823 : CALL keyword_create( &
2824 : keyword, __LOCATION__, name="BIN_MESH", &
2825 : description="Mesh of size n x m for binning the space coordinates x and y of "// &
2826 : "the LDOS $\rho(x,y,E)$. If -1, no binning is performed and the "// &
2827 : "fine x, y resolution of the electron density from SCF is used.", &
2828 : usage="BIN_MESH n m", &
2829 10262 : n_var=2, type_of_var=integer_t, default_i_vals=[10, 10])
2830 10262 : CALL section_add_keyword(section, keyword)
2831 10262 : CALL keyword_release(keyword)
2832 :
2833 10262 : END SUBROUTINE create_ldos_section
2834 :
2835 : ! **************************************************************************************************
2836 : !> \brief creates an input section for a tip scan calculation
2837 : !> \param section section to create
2838 : !> \par History
2839 : !> * 04.2021 created [JGH]
2840 : ! **************************************************************************************************
2841 10262 : SUBROUTINE create_tipscan_section(section)
2842 : TYPE(section_type), POINTER :: section
2843 :
2844 : TYPE(keyword_type), POINTER :: keyword
2845 :
2846 10262 : CPASSERT(.NOT. ASSOCIATED(section))
2847 : CALL section_create(section, __LOCATION__, name="TIP_SCAN", &
2848 : description="Parameters needed to set up a Tip Scan. "// &
2849 : "Needs external definition of tip induced field.", &
2850 10262 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
2851 :
2852 10262 : NULLIFY (keyword)
2853 :
2854 : CALL keyword_create(keyword, __LOCATION__, &
2855 : name="_SECTION_PARAMETERS_", &
2856 : description="Controls the activation of the Tip Scan procedure", &
2857 : default_l_val=.FALSE., &
2858 10262 : lone_keyword_l_val=.TRUE.)
2859 10262 : CALL section_add_keyword(section, keyword)
2860 10262 : CALL keyword_release(keyword)
2861 :
2862 : CALL keyword_create(keyword, __LOCATION__, name="SCAN_DIRECTION", &
2863 : description="Defines scan direction and scan type(line, plane).", &
2864 : usage="SCAN_DIRECTION XY", &
2865 : enum_c_vals=s2a("X", "Y", "Z", "XY", "XZ", "YZ", "XYZ"), &
2866 : enum_i_vals=[scan_x, scan_y, scan_z, scan_xy, scan_xz, scan_yz, scan_xyz], &
2867 10262 : default_i_val=scan_xy)
2868 10262 : CALL section_add_keyword(section, keyword)
2869 10262 : CALL keyword_release(keyword)
2870 :
2871 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT", &
2872 : description="The reference point to define the absolute position of the scan. ", &
2873 : usage="REFERENCE_POINT 0.0 0.0 1.0", &
2874 : n_var=3, default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp], type_of_var=real_t, &
2875 10262 : unit_str="angstrom")
2876 10262 : CALL section_add_keyword(section, keyword)
2877 10262 : CALL keyword_release(keyword)
2878 :
2879 : CALL keyword_create(keyword, __LOCATION__, name="SCAN_POINTS", &
2880 : description="Number of points calculated for each scan direction.", &
2881 : usage="SCAN_POINTS 20 20", &
2882 10262 : n_var=-1, type_of_var=integer_t)
2883 10262 : CALL section_add_keyword(section, keyword)
2884 10262 : CALL keyword_release(keyword)
2885 :
2886 : CALL keyword_create(keyword, __LOCATION__, name="SCAN_STEP", &
2887 : description="Step size for each scan direction.", &
2888 : usage="SCAN_STEP 0.01 0.01", &
2889 10262 : n_var=-1, type_of_var=real_t, unit_str="angstrom")
2890 10262 : CALL section_add_keyword(section, keyword)
2891 10262 : CALL keyword_release(keyword)
2892 :
2893 : CALL keyword_create(keyword, __LOCATION__, name="TIP_FILENAME", &
2894 : description="Filename of tip potential defined in cube file format.", &
2895 : usage="TIP_FILENAME <filename>", &
2896 10262 : type_of_var=lchar_t)
2897 10262 : CALL section_add_keyword(section, keyword)
2898 10262 : CALL keyword_release(keyword)
2899 :
2900 10262 : END SUBROUTINE create_tipscan_section
2901 :
2902 : END MODULE input_cp2k_properties_dft
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