Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief function that build the dft section of the input
10 : !> \par History
11 : !> 01.2013 moved out of input_cp2k_dft [MI]
12 : !> \author MI
13 : ! **************************************************************************************************
14 : MODULE input_cp2k_properties_dft
15 : USE bibliography, ONLY: Futera2017, &
16 : Hernandez2025, &
17 : Iannuzzi2005, &
18 : Kondov2007, &
19 : Luber2014, &
20 : Putrino2000, &
21 : Putrino2002, &
22 : Sebastiani2001, &
23 : Weber2009, &
24 : VazdaCruz2021
25 : USE cp_output_handling, ONLY: add_last_numeric, &
26 : cp_print_key_section_create, &
27 : debug_print_level, &
28 : high_print_level, &
29 : low_print_level, &
30 : medium_print_level, &
31 : silent_print_level
32 : USE cp_units, ONLY: cp_unit_to_cp2k
33 : USE input_constants, ONLY: &
34 : current_gauge_atom, current_gauge_r, current_gauge_r_and_step_func, &
35 : current_orb_center_atom, current_orb_center_box, current_orb_center_common, &
36 : current_orb_center_wannier, do_et_ddapc, do_full_density, do_no_et, do_spin_density, &
37 : gto_cartesian, gto_spherical, int_ldos_none, int_ldos_x, int_ldos_y, int_ldos_z, oe_gllb, &
38 : oe_lb, oe_none, oe_saop, oe_shift, ot_precond_full_all, ot_precond_full_kinetic, &
39 : ot_precond_full_single, ot_precond_full_single_inverse, ot_precond_none, &
40 : ot_precond_s_inverse, scan_x, scan_xy, scan_xyz, scan_xz, scan_y, scan_yz, scan_z, &
41 : tddfpt_dipole_berry, tddfpt_dipole_length, tddfpt_dipole_velocity, tddfpt_kernel_full, &
42 : tddfpt_kernel_none, tddfpt_kernel_stda, no_sf_tddfpt, tddfpt_sf_col, tddfpt_sf_noncol, &
43 : use_mom_ref_coac, use_mom_ref_com, use_mom_ref_user, use_mom_ref_zero
44 : USE input_cp2k_atprop, ONLY: create_atprop_section
45 : USE input_cp2k_dft, ONLY: create_interp_section, &
46 : create_mgrid_section
47 : USE input_cp2k_qs, ONLY: create_ddapc_restraint_section, &
48 : create_lrigpw_section
49 : USE input_cp2k_kpoints, ONLY: create_kpoint_set_section
50 : USE input_cp2k_loc, ONLY: create_localize_section
51 : USE input_cp2k_resp, ONLY: create_resp_section
52 : USE input_cp2k_xc, ONLY: create_xc_section
53 : USE input_keyword_types, ONLY: keyword_create, &
54 : keyword_release, &
55 : keyword_type
56 : USE input_section_types, ONLY: section_add_keyword, &
57 : section_add_subsection, &
58 : section_create, &
59 : section_release, &
60 : section_type
61 : USE input_val_types, ONLY: char_t, &
62 : integer_t, &
63 : lchar_t, &
64 : logical_t, &
65 : real_t
66 : USE input_cp2k_xas, ONLY: create_xas_tdp_section
67 : USE kinds, ONLY: dp
68 : USE string_utilities, ONLY: s2a
69 : #include "./base/base_uses.f90"
70 :
71 : IMPLICIT NONE
72 : PRIVATE
73 :
74 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
75 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_properties_dft'
76 :
77 : PUBLIC :: create_properties_section
78 :
79 : CONTAINS
80 :
81 : ! **************************************************************************************************
82 : !> \brief Create the PROPERTIES section
83 : !> \param section the section to create
84 : !> \author teo
85 : ! **************************************************************************************************
86 9284 : SUBROUTINE create_properties_section(section)
87 : TYPE(section_type), POINTER :: section
88 :
89 : TYPE(keyword_type), POINTER :: keyword
90 : TYPE(section_type), POINTER :: subsection
91 :
92 9284 : CPASSERT(.NOT. ASSOCIATED(section))
93 : CALL section_create(section, __LOCATION__, name="PROPERTIES", &
94 : description="This section is used to set up the PROPERTIES calculation.", &
95 9284 : n_keywords=0, n_subsections=6, repeats=.FALSE.)
96 :
97 9284 : NULLIFY (subsection, keyword)
98 :
99 9284 : CALL create_linres_section(subsection, create_subsections=.TRUE.)
100 9284 : CALL section_add_subsection(section, subsection)
101 9284 : CALL section_release(subsection)
102 :
103 9284 : CALL create_et_coupling_section(subsection)
104 9284 : CALL section_add_subsection(section, subsection)
105 9284 : CALL section_release(subsection)
106 :
107 9284 : CALL create_resp_section(subsection)
108 9284 : CALL section_add_subsection(section, subsection)
109 9284 : CALL section_release(subsection)
110 :
111 9284 : CALL create_atprop_section(subsection)
112 9284 : CALL section_add_subsection(section, subsection)
113 9284 : CALL section_release(subsection)
114 :
115 : CALL cp_print_key_section_create(subsection, __LOCATION__, name="FIT_CHARGE", &
116 : description="This section is used to print the density derived atomic point charges. "// &
117 : "The fit of the charges is controlled through the DENSITY_FITTING section", &
118 9284 : print_level=high_print_level, filename="__STD_OUT__")
119 : CALL keyword_create(keyword, __LOCATION__, name="TYPE_OF_DENSITY", &
120 : description="Specifies the type of density used for the fitting", &
121 : usage="TYPE_OF_DENSITY (FULL|SPIN)", &
122 : enum_c_vals=s2a("FULL", "SPIN"), &
123 : enum_i_vals=[do_full_density, do_spin_density], &
124 : enum_desc=s2a("Full density", "Spin density"), &
125 9284 : default_i_val=do_full_density)
126 9284 : CALL section_add_keyword(subsection, keyword)
127 9284 : CALL keyword_release(keyword)
128 9284 : CALL section_add_subsection(section, subsection)
129 9284 : CALL section_release(subsection)
130 :
131 9284 : CALL create_tddfpt2_section(subsection)
132 9284 : CALL section_add_subsection(section, subsection)
133 9284 : CALL section_release(subsection)
134 :
135 9284 : CALL create_rixs_section(subsection)
136 9284 : CALL section_add_subsection(section, subsection)
137 9284 : CALL section_release(subsection)
138 :
139 9284 : CALL create_bandstructure_section(subsection)
140 9284 : CALL section_add_subsection(section, subsection)
141 9284 : CALL section_release(subsection)
142 :
143 9284 : CALL create_tipscan_section(subsection)
144 9284 : CALL section_add_subsection(section, subsection)
145 9284 : CALL section_release(subsection)
146 :
147 9284 : END SUBROUTINE create_properties_section
148 :
149 : ! **************************************************************************************************
150 : !> \brief creates the input structure used to activate
151 : !> a resonant inelastic xray scattering (RIXS) calculation
152 : ! **************************************************************************************************
153 :
154 9284 : SUBROUTINE create_rixs_section(section)
155 : TYPE(section_type), POINTER :: section
156 : TYPE(section_type), POINTER :: subsection, print_key
157 : TYPE(keyword_type), POINTER :: keyword
158 :
159 9284 : CPASSERT(.NOT. ASSOCIATED(section))
160 :
161 9284 : NULLIFY (keyword, subsection, print_key)
162 :
163 : CALL section_create(section, __LOCATION__, name="RIXS", &
164 : description="Resonant Inelastic Xray Scattering using XAS_TDP and TDDFPT.", &
165 : n_keywords=1, n_subsections=3, repeats=.FALSE., &
166 18568 : citations=[VazdaCruz2021])
167 :
168 9284 : CALL create_tddfpt2_section(subsection)
169 9284 : CALL section_add_subsection(section, subsection)
170 9284 : CALL section_release(subsection)
171 :
172 9284 : CALL create_xas_tdp_section(subsection)
173 9284 : CALL section_add_subsection(section, subsection)
174 9284 : CALL section_release(subsection)
175 :
176 : CALL section_create(subsection, __LOCATION__, "PRINT", "Controls the printing of information "// &
177 9284 : "during RIXS calculations", repeats=.FALSE.)
178 :
179 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="SPECTRUM", &
180 : description="Controles the printing of the RIXS spectrum "// &
181 : "in output files", &
182 : print_level=low_print_level, filename="", &
183 9284 : common_iter_levels=3)
184 9284 : CALL section_add_subsection(subsection, print_key)
185 9284 : CALL section_release(print_key)
186 :
187 9284 : CALL section_add_subsection(section, subsection)
188 9284 : CALL section_release(subsection)
189 :
190 9284 : END SUBROUTINE create_rixs_section
191 :
192 : ! **************************************************************************************************
193 : !> \brief creates the input structure used to activate
194 : !> a linear response calculation
195 : !> Available properties : none
196 : !> \param section the section to create
197 : !> \param create_subsections indicates whether or not subsections should be created
198 : !> \param default_set_tdlr default parameters to be used if called from TDDFPT
199 : !> \author MI
200 : ! **************************************************************************************************
201 27852 : SUBROUTINE create_linres_section(section, create_subsections, default_set_tdlr)
202 : TYPE(section_type), POINTER :: section
203 : LOGICAL, INTENT(in) :: create_subsections
204 : LOGICAL, INTENT(IN), OPTIONAL :: default_set_tdlr
205 :
206 : INTEGER :: def_max_iter, def_precond
207 : REAL(KIND=DP) :: def_egap, def_eps, def_eps_filter
208 : TYPE(keyword_type), POINTER :: keyword
209 : TYPE(section_type), POINTER :: print_key, subsection
210 :
211 : CHARACTER(len=256) :: desc
212 :
213 27852 : NULLIFY (keyword, print_key)
214 :
215 27852 : IF (PRESENT(default_set_tdlr)) THEN
216 18568 : def_egap = 0.02_dp
217 18568 : def_eps = 1.0e-10_dp
218 18568 : def_eps_filter = 1.0e-15_dp
219 18568 : def_max_iter = 100
220 18568 : def_precond = ot_precond_full_single_inverse
221 18568 : desc = "Controls the parameters of the LINRES force calculations for excited states."
222 : ELSE
223 9284 : def_egap = 0.2_dp
224 9284 : def_eps = 1.e-6_dp
225 9284 : def_eps_filter = 0.0_dp
226 9284 : def_max_iter = 50
227 9284 : def_precond = ot_precond_none
228 9284 : desc = "The linear response is used to calculate one of the following properties: nmr, epr, raman, ..."
229 : END IF
230 :
231 27852 : CPASSERT(.NOT. ASSOCIATED(section))
232 : CALL section_create(section, __LOCATION__, name="linres", &
233 : description=desc, n_keywords=5, n_subsections=2, repeats=.FALSE., &
234 55704 : citations=[Putrino2000])
235 :
236 : CALL keyword_create(keyword, __LOCATION__, name="EPS", &
237 : description="target accuracy for the convergence of the conjugate gradient.", &
238 27852 : usage="EPS 1.e-6", default_r_val=def_eps)
239 27852 : CALL section_add_keyword(section, keyword)
240 27852 : CALL keyword_release(keyword)
241 :
242 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
243 : description="Filter threshold for response density matrix.", &
244 27852 : usage="EPS_FILTER 1.e-8", default_r_val=def_eps_filter)
245 27852 : CALL section_add_keyword(section, keyword)
246 27852 : CALL keyword_release(keyword)
247 :
248 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
249 : description="Maximum number of conjugate gradient iteration to be performed for one optimization.", &
250 27852 : usage="MAX_ITER 200", default_i_val=def_max_iter)
251 27852 : CALL section_add_keyword(section, keyword)
252 27852 : CALL keyword_release(keyword)
253 :
254 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_EVERY", &
255 : description="Restart the conjugate gradient after the specified number of iterations.", &
256 27852 : usage="RESTART_EVERY 200", default_i_val=50)
257 27852 : CALL section_add_keyword(section, keyword)
258 27852 : CALL keyword_release(keyword)
259 :
260 : CALL keyword_create( &
261 : keyword, __LOCATION__, name="PRECONDITIONER", &
262 : description="Type of preconditioner to be used with all minimization schemes. "// &
263 : "They differ in effectiveness, cost of construction, cost of application. "// &
264 : "Properly preconditioned minimization can be orders of magnitude faster than doing nothing.", &
265 : usage="PRECONDITIONER FULL_ALL", &
266 : default_i_val=def_precond, &
267 : enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "FULL_SINGLE", "FULL_KINETIC", "FULL_S_INVERSE", &
268 : "NONE"), &
269 : enum_desc=s2a("Most effective state selective preconditioner based on diagonalization, "// &
270 : "requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. "// &
271 : "This preconditioner is recommended for almost all systems, except very large systems where "// &
272 : "make_preconditioner would dominate the total computational cost.", &
273 : "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
274 : "but cheaper to construct, "// &
275 : "might be somewhat less robust. Recommended for large systems.", &
276 : "Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply. ", &
277 : "Cholesky inversion of S and T, fast construction, robust, and relatively good, "// &
278 : "use for very large systems.", &
279 : "Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.", &
280 : "skip preconditioning"), &
281 : enum_i_vals=[ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, &
282 27852 : ot_precond_full_kinetic, ot_precond_s_inverse, ot_precond_none])
283 27852 : CALL section_add_keyword(section, keyword)
284 27852 : CALL keyword_release(keyword)
285 :
286 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_GAP", &
287 : description="Energy gap estimate [a.u.] for preconditioning", &
288 : usage="ENERGY_GAP 0.1", &
289 27852 : default_r_val=def_egap)
290 27852 : CALL section_add_keyword(section, keyword)
291 27852 : CALL keyword_release(keyword)
292 :
293 : CALL keyword_create(keyword, __LOCATION__, name="EVERY_N_STEP", &
294 : description="Perform a linear response calculation every N-th step for MD run", &
295 27852 : usage="EVERY_N_STEP 50", default_i_val=1)
296 27852 : CALL section_add_keyword(section, keyword)
297 27852 : CALL keyword_release(keyword)
298 :
299 : CALL keyword_create(keyword, __LOCATION__, name="RESTART", &
300 : description="Restart the response calculation if the restart file exists", &
301 : usage="RESTART", &
302 27852 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
303 27852 : CALL section_add_keyword(section, keyword)
304 27852 : CALL keyword_release(keyword)
305 :
306 : CALL keyword_create(keyword, __LOCATION__, name="WFN_RESTART_FILE_NAME", &
307 : variants=["RESTART_FILE_NAME"], &
308 : description="Root of the file names where to read the response functions from "// &
309 : "which to restart the calculation of the linear response", &
310 : usage="WFN_RESTART_FILE_NAME <FILENAME>", &
311 55704 : type_of_var=lchar_t)
312 27852 : CALL section_add_keyword(section, keyword)
313 27852 : CALL keyword_release(keyword)
314 :
315 27852 : IF (create_subsections) THEN
316 9284 : NULLIFY (subsection)
317 :
318 9284 : CALL create_localize_section(subsection)
319 9284 : CALL section_add_subsection(section, subsection)
320 9284 : CALL section_release(subsection)
321 :
322 9284 : CALL create_current_section(subsection)
323 9284 : CALL section_add_subsection(section, subsection)
324 9284 : CALL section_release(subsection)
325 :
326 9284 : CALL create_nmr_section(subsection)
327 9284 : CALL section_add_subsection(section, subsection)
328 9284 : CALL section_release(subsection)
329 :
330 9284 : CALL create_spin_spin_section(subsection)
331 9284 : CALL section_add_subsection(section, subsection)
332 9284 : CALL section_release(subsection)
333 :
334 9284 : CALL create_epr_section(subsection)
335 9284 : CALL section_add_subsection(section, subsection)
336 9284 : CALL section_release(subsection)
337 :
338 9284 : CALL create_polarizability_section(subsection)
339 9284 : CALL section_add_subsection(section, subsection)
340 9284 : CALL section_release(subsection)
341 :
342 9284 : CALL create_dcdr_section(subsection)
343 9284 : CALL section_add_subsection(section, subsection)
344 9284 : CALL section_release(subsection)
345 :
346 9284 : CALL create_vcd_section(subsection)
347 9284 : CALL section_add_subsection(section, subsection)
348 9284 : CALL section_release(subsection)
349 :
350 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
351 : description="printing of information during the linear response calculation", &
352 9284 : repeats=.FALSE.)
353 :
354 : CALL cp_print_key_section_create( &
355 : print_key, __LOCATION__, "program_run_info", &
356 : description="Controls the printing of basic iteration information during the LINRES calculation", &
357 9284 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
358 9284 : CALL section_add_subsection(subsection, print_key)
359 9284 : CALL section_release(print_key)
360 :
361 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
362 : description="Controls the dumping of restart file of the response wavefunction. "// &
363 : "For each set of response functions, i.e. for each perturbation, "// &
364 : "one different restart file is dumped. These restart files should be "// &
365 : "employed only to restart the same type of LINRES calculation, "// &
366 : "i.e. with the same perturbation.", &
367 : print_level=low_print_level, common_iter_levels=3, each_iter_names=s2a("ITER"), &
368 9284 : add_last=add_last_numeric, each_iter_values=[3], filename="")
369 9284 : CALL section_add_subsection(subsection, print_key)
370 9284 : CALL section_release(print_key)
371 :
372 9284 : CALL section_add_subsection(section, subsection)
373 9284 : CALL section_release(subsection)
374 :
375 : END IF
376 :
377 27852 : END SUBROUTINE create_linres_section
378 :
379 : ! **************************************************************************************************
380 : !> \brief creates the input structure used to activate
381 : !> calculation of position perturbation DFPT
382 : !> \param section ...
383 : !> \author Sandra Luber, Edward Ditler
384 : ! **************************************************************************************************
385 9284 : SUBROUTINE create_dcdr_section(section)
386 :
387 : TYPE(section_type), POINTER :: section
388 :
389 : LOGICAL :: failure
390 : TYPE(keyword_type), POINTER :: keyword
391 : TYPE(section_type), POINTER :: print_key, subsection
392 :
393 9284 : failure = .FALSE.
394 9284 : NULLIFY (keyword, print_key, subsection)
395 :
396 9284 : CPASSERT(.NOT. ASSOCIATED(section))
397 :
398 : IF (.NOT. failure) THEN
399 : CALL section_create(section, __LOCATION__, name="DCDR", &
400 : description="Compute analytical gradients the dipole moments.", &
401 9284 : n_keywords=50, n_subsections=1, repeats=.FALSE.)
402 :
403 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
404 : description="controls the activation of the APT calculation", &
405 : usage="&DCDR T", &
406 : default_l_val=.FALSE., &
407 9284 : lone_keyword_l_val=.TRUE.)
408 9284 : CALL section_add_keyword(section, keyword)
409 9284 : CALL keyword_release(keyword)
410 :
411 : CALL keyword_create(keyword, __LOCATION__, name="LIST_OF_ATOMS", &
412 : description="Specifies a list of atoms.", &
413 : usage="LIST_OF_ATOMS {integer} {integer} .. {integer}", repeats=.TRUE., &
414 9284 : n_var=-1, type_of_var=integer_t)
415 9284 : CALL section_add_keyword(section, keyword)
416 9284 : CALL keyword_release(keyword)
417 :
418 : CALL keyword_create(keyword, __LOCATION__, name="DISTRIBUTED_ORIGIN", &
419 : variants=["DO_GAUGE"], &
420 : description="Use the distributed origin (DO) gauge?", &
421 : usage="DISTRIBUTED_ORIGIN T", &
422 18568 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
423 9284 : CALL section_add_keyword(section, keyword)
424 9284 : CALL keyword_release(keyword)
425 :
426 : CALL keyword_create(keyword, __LOCATION__, name="ORBITAL_CENTER", &
427 : description="The orbital center.", &
428 : usage="ORBITAL_CENTER WANNIER", &
429 : default_i_val=current_orb_center_wannier, &
430 : enum_c_vals=s2a("WANNIER", "COMMON", "ATOM", "BOX"), &
431 : enum_desc=s2a("Use the Wannier centers.", &
432 : "Use a common center (works only for an isolate molecule).", &
433 : "Use the atoms as center.", &
434 : "Boxing."), &
435 : enum_i_vals=[current_orb_center_wannier, current_orb_center_common, &
436 9284 : current_orb_center_atom, current_orb_center_box])
437 9284 : CALL section_add_keyword(section, keyword)
438 9284 : CALL keyword_release(keyword)
439 :
440 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE", &
441 : description="Gauge origin of the velocity gauge factor.", &
442 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
443 : enum_desc=s2a("Use Center of Mass", &
444 : "Use Center of Atomic Charges", &
445 : "Use User-defined Point", &
446 : "Use Origin of Coordinate System"), &
447 : enum_i_vals=[use_mom_ref_com, &
448 : use_mom_ref_coac, &
449 : use_mom_ref_user, &
450 : use_mom_ref_zero], &
451 9284 : default_i_val=use_mom_ref_zero)
452 9284 : CALL section_add_keyword(section, keyword)
453 9284 : CALL keyword_release(keyword)
454 :
455 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT", &
456 : description="User-defined reference point of the velocity gauge factor.", &
457 : usage="REFERENCE_POINT x y z", &
458 9284 : repeats=.FALSE., n_var=3, type_of_var=real_t, unit_str='bohr')
459 9284 : CALL section_add_keyword(section, keyword)
460 9284 : CALL keyword_release(keyword)
461 :
462 : CALL keyword_create(keyword, __LOCATION__, name="Z_MATRIX_METHOD", &
463 : description="Use Z_matrix method to solve the response equation", &
464 : usage="Z_MATRIX_METHOD T", &
465 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
466 9284 : CALL section_add_keyword(section, keyword)
467 9284 : CALL keyword_release(keyword)
468 :
469 : CALL keyword_create(keyword, __LOCATION__, name="APT_FD", &
470 : description="Use numerical differentiation to compute the APT, "// &
471 : "switches off the calculation of dcdr analytical derivatives. "// &
472 : "Requires RUN_TYPE = ENERGY_FORCE or MD.", &
473 : usage="APT_FD T", &
474 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
475 9284 : CALL section_add_keyword(section, keyword)
476 9284 : CALL keyword_release(keyword)
477 :
478 : CALL keyword_create(keyword, __LOCATION__, name="APT_FD_DE", &
479 : description="Electric field strength (atomic units) to use for finite differences", &
480 : repeats=.FALSE., &
481 : n_var=1, &
482 : type_of_var=real_t, &
483 : default_r_val=0.0003_dp, &
484 9284 : usage="APT_FD_DE 1.0E-4")
485 9284 : CALL section_add_keyword(section, keyword)
486 9284 : CALL keyword_release(keyword)
487 :
488 : CALL keyword_create(keyword, __LOCATION__, name="APT_FD_METHOD", &
489 : description="Numerical differentiation method", &
490 : usage="APT_FD_METHOD FD", &
491 : default_i_val=1, &
492 : !enum_c_vals=s2a("FD", "2PNT"), &
493 : enum_c_vals=s2a("2PNT"), &
494 : !enum_desc=s2a("Forward differences.", &
495 : ! "Symmetric two-point differences."), &
496 : enum_desc=s2a("Symmetric two-point differences."), &
497 : !enum_i_vals=(/0, 1/))
498 9284 : enum_i_vals=[1])
499 9284 : CALL section_add_keyword(section, keyword)
500 9284 : CALL keyword_release(keyword)
501 :
502 9284 : NULLIFY (subsection)
503 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
504 : description="print results of the magnetic dipole moment calculation", &
505 9284 : repeats=.FALSE.)
506 :
507 : CALL cp_print_key_section_create(print_key, __LOCATION__, "APT", &
508 : description="Controls the printing of the electric dipole gradient", &
509 9284 : print_level=low_print_level, add_last=add_last_numeric, filename="")
510 9284 : CALL section_add_subsection(subsection, print_key)
511 9284 : CALL section_release(print_key)
512 :
513 9284 : CALL section_add_subsection(section, subsection)
514 9284 : CALL section_release(subsection)
515 :
516 9284 : NULLIFY (subsection)
517 9284 : CALL create_interp_section(subsection)
518 9284 : CALL section_add_subsection(section, subsection)
519 9284 : CALL section_release(subsection)
520 :
521 : END IF
522 :
523 9284 : END SUBROUTINE create_dcdr_section
524 :
525 : ! **************************************************************************************************
526 : !> \brief creates the input structure used to activate
527 : !> calculation of VCD spectra using DFPT
528 : !> \param section ...
529 : !> \author Sandra Luber, Tomas Zimmermann, Edward Ditler
530 : ! **************************************************************************************************
531 9284 : SUBROUTINE create_vcd_section(section)
532 :
533 : TYPE(section_type), POINTER :: section
534 :
535 : TYPE(keyword_type), POINTER :: keyword
536 : TYPE(section_type), POINTER :: print_key, subsection
537 :
538 9284 : NULLIFY (keyword, print_key, subsection)
539 :
540 9284 : CPASSERT(.NOT. ASSOCIATED(section))
541 :
542 : CALL section_create(section, __LOCATION__, name="VCD", &
543 : description="Carry out a VCD calculation.", &
544 9284 : n_keywords=50, n_subsections=1, repeats=.FALSE.)
545 :
546 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
547 : description="controls the activation of the APT/AAT calculation", &
548 : usage="&VCD T", &
549 : default_l_val=.FALSE., &
550 9284 : lone_keyword_l_val=.TRUE.)
551 9284 : CALL section_add_keyword(section, keyword)
552 9284 : CALL keyword_release(keyword)
553 :
554 : CALL keyword_create(keyword, __LOCATION__, name="LIST_OF_ATOMS", &
555 : description="Specifies a list of atoms.", &
556 : usage="LIST_OF_ATOMS {integer} {integer} .. {integer}", repeats=.TRUE., &
557 9284 : n_var=-1, type_of_var=integer_t)
558 9284 : CALL section_add_keyword(section, keyword)
559 9284 : CALL keyword_release(keyword)
560 :
561 : CALL keyword_create(keyword, __LOCATION__, name="DISTRIBUTED_ORIGIN", &
562 : variants=["DO_GAUGE"], &
563 : description="Use the distributed origin (DO) gauge?", &
564 : usage="DISTRIBUTED_ORIGIN T", &
565 18568 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
566 9284 : CALL section_add_keyword(section, keyword)
567 9284 : CALL keyword_release(keyword)
568 :
569 : CALL keyword_create(keyword, __LOCATION__, name="ORIGIN_DEPENDENT_MFP", &
570 : description="Use the origin dependent MFP operator.", &
571 : usage="ORIGIN_DEPENDENT_MFP T", &
572 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
573 9284 : CALL section_add_keyword(section, keyword)
574 9284 : CALL keyword_release(keyword)
575 :
576 : CALL keyword_create(keyword, __LOCATION__, name="ORBITAL_CENTER", &
577 : description="The orbital center.", &
578 : usage="ORBITAL_CENTER WANNIER", &
579 : default_i_val=current_orb_center_wannier, &
580 : enum_c_vals=s2a("WANNIER", "COMMON", "ATOM", "BOX"), &
581 : enum_desc=s2a("Use the Wannier centers.", &
582 : "Use a common center (works only for an isolate molecule).", &
583 : "Use the atoms as center.", &
584 : "Boxing."), &
585 : enum_i_vals=[current_orb_center_wannier, current_orb_center_common, &
586 9284 : current_orb_center_atom, current_orb_center_box])
587 9284 : CALL section_add_keyword(section, keyword)
588 9284 : CALL keyword_release(keyword)
589 :
590 : ! The origin of the magnetic dipole operator (r - MAGNETIC_ORIGIN) x momentum
591 : CALL keyword_create(keyword, __LOCATION__, name="MAGNETIC_ORIGIN", &
592 : description="Gauge origin of the magnetic dipole operator.", &
593 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
594 : enum_desc=s2a("Use Center of Mass", &
595 : "Use Center of Atomic Charges", &
596 : "Use User-defined Point", &
597 : "Use Origin of Coordinate System"), &
598 : enum_i_vals=[use_mom_ref_com, &
599 : use_mom_ref_coac, &
600 : use_mom_ref_user, &
601 : use_mom_ref_zero], &
602 9284 : default_i_val=use_mom_ref_zero)
603 9284 : CALL section_add_keyword(section, keyword)
604 9284 : CALL keyword_release(keyword)
605 :
606 : CALL keyword_create(keyword, __LOCATION__, name="MAGNETIC_ORIGIN_REFERENCE", &
607 : description="User-defined reference point of the magnetic dipole operator.", &
608 : usage="MAGNETIC_ORIGIN_REFERENCE x y z", &
609 9284 : repeats=.FALSE., n_var=3, type_of_var=real_t, unit_str='bohr')
610 9284 : CALL section_add_keyword(section, keyword)
611 9284 : CALL keyword_release(keyword)
612 :
613 : ! The origin of the coordinate system
614 : CALL keyword_create(keyword, __LOCATION__, name="SPATIAL_ORIGIN", &
615 : description="Gauge origin of the velocity gauge factor/spatial origin.", &
616 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
617 : enum_desc=s2a("Use Center of Mass", &
618 : "Use Center of Atomic Charges", &
619 : "Use User-defined Point", &
620 : "Use Origin of Coordinate System"), &
621 : enum_i_vals=[use_mom_ref_com, &
622 : use_mom_ref_coac, &
623 : use_mom_ref_user, &
624 : use_mom_ref_zero], &
625 9284 : default_i_val=use_mom_ref_zero)
626 9284 : CALL section_add_keyword(section, keyword)
627 9284 : CALL keyword_release(keyword)
628 :
629 : CALL keyword_create(keyword, __LOCATION__, name="SPATIAL_ORIGIN_REFERENCE", &
630 : description="User-defined reference point of the velocity gauge factor/spatial origin.", &
631 : usage="SPATIAL_ORIGIN_REFERENCE x y z", &
632 9284 : repeats=.FALSE., n_var=3, type_of_var=real_t, unit_str='bohr')
633 9284 : CALL section_add_keyword(section, keyword)
634 9284 : CALL keyword_release(keyword)
635 :
636 9284 : NULLIFY (subsection)
637 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
638 : description="print results of the magnetic dipole moment calculation", &
639 9284 : repeats=.FALSE.)
640 :
641 : CALL cp_print_key_section_create(print_key, __LOCATION__, "VCD", &
642 : description="Controls the printing of the APTs and AATs", &
643 9284 : print_level=low_print_level, add_last=add_last_numeric, filename="")
644 9284 : CALL section_add_subsection(subsection, print_key)
645 9284 : CALL section_release(print_key)
646 :
647 9284 : CALL section_add_subsection(section, subsection)
648 9284 : CALL section_release(subsection)
649 :
650 9284 : NULLIFY (subsection)
651 9284 : CALL create_interp_section(subsection)
652 9284 : CALL section_add_subsection(section, subsection)
653 9284 : CALL section_release(subsection)
654 :
655 9284 : END SUBROUTINE create_vcd_section
656 :
657 : ! **************************************************************************************************
658 : !> \brief creates the input structure used to activate
659 : !> calculation of induced current DFPT
660 : !> Available properties : none
661 : !> \param section the section to create
662 : !> \author MI/VW
663 : ! **************************************************************************************************
664 9284 : SUBROUTINE create_current_section(section)
665 : TYPE(section_type), POINTER :: section
666 :
667 : TYPE(keyword_type), POINTER :: keyword
668 : TYPE(section_type), POINTER :: print_key, subsection
669 :
670 9284 : NULLIFY (keyword, print_key, subsection)
671 :
672 9284 : CPASSERT(.NOT. ASSOCIATED(section))
673 : CALL section_create(section, __LOCATION__, name="current", &
674 : description="The induced current density is calculated by DFPT.", &
675 : n_keywords=4, n_subsections=1, repeats=.FALSE., &
676 27852 : citations=[Sebastiani2001, Weber2009])
677 :
678 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
679 : description="controls the activation of the induced current calculation", &
680 : usage="&CURRENT T", &
681 : default_l_val=.FALSE., &
682 9284 : lone_keyword_l_val=.TRUE.)
683 9284 : CALL section_add_keyword(section, keyword)
684 9284 : CALL keyword_release(keyword)
685 :
686 : CALL keyword_create(keyword, __LOCATION__, name="GAUGE", &
687 : description="The gauge used to compute the induced current within GAPW.", &
688 : usage="GAUGE R", &
689 : default_i_val=current_gauge_r_and_step_func, &
690 : enum_c_vals=s2a("R", "R_AND_STEP_FUNCTION", "ATOM"), &
691 : enum_desc=s2a("Position gauge (doesnt work well).", &
692 : "Position and step function for the soft and the local parts, respectively.", &
693 : "Atoms."), &
694 9284 : enum_i_vals=[current_gauge_r, current_gauge_r_and_step_func, current_gauge_atom])
695 9284 : CALL section_add_keyword(section, keyword)
696 9284 : CALL keyword_release(keyword)
697 :
698 : CALL keyword_create(keyword, __LOCATION__, name="GAUGE_ATOM_RADIUS", &
699 : description="Build the gauge=atom using only the atoms within this radius.", &
700 : usage="GAUGE_ATOM_RADIUS 10.0", &
701 : type_of_var=real_t, &
702 : default_r_val=cp_unit_to_cp2k(value=4.0_dp, unit_str="angstrom"), &
703 9284 : unit_str="angstrom")
704 9284 : CALL section_add_keyword(section, keyword)
705 9284 : CALL keyword_release(keyword)
706 :
707 : CALL keyword_create(keyword, __LOCATION__, name="USE_OLD_GAUGE_ATOM", &
708 : description="Use the old way to compute the gauge.", &
709 : usage="USE_OLD_GAUGE_ATOM T", &
710 9284 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
711 9284 : CALL section_add_keyword(section, keyword)
712 9284 : CALL keyword_release(keyword)
713 :
714 : CALL keyword_create(keyword, __LOCATION__, name="ORBITAL_CENTER", &
715 : description="The orbital center.", &
716 : usage="ORBITAL_CENTER WANNIER", &
717 : default_i_val=current_orb_center_wannier, &
718 : enum_c_vals=s2a("WANNIER", "COMMON", "ATOM", "BOX"), &
719 : enum_desc=s2a("Use the Wannier centers.", &
720 : "Use a common center (works only for an isolate molecule).", &
721 : "Use the atoms as center.", &
722 : "Boxing."), &
723 : enum_i_vals=[current_orb_center_wannier, current_orb_center_common, &
724 9284 : current_orb_center_atom, current_orb_center_box])
725 9284 : CALL section_add_keyword(section, keyword)
726 9284 : CALL keyword_release(keyword)
727 :
728 : CALL keyword_create(keyword, __LOCATION__, name="COMMON_CENTER", &
729 : description="The common center ", usage="COMMON_CENTER 0.0 1.0 0.0", &
730 : n_var=3, default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp], type_of_var=real_t, &
731 9284 : unit_str="angstrom")
732 9284 : CALL section_add_keyword(section, keyword)
733 9284 : CALL keyword_release(keyword)
734 :
735 : CALL keyword_create(keyword, __LOCATION__, name="NBOX", &
736 : description="How many boxes along each directions ", usage="NBOX 6 6 5", &
737 9284 : n_var=3, default_i_vals=[4, 4, 4], type_of_var=integer_t)
738 9284 : CALL section_add_keyword(section, keyword)
739 9284 : CALL keyword_release(keyword)
740 :
741 : CALL keyword_create(keyword, __LOCATION__, name="CHI_PBC", &
742 : description="Calculate the succeptibility correction to the shift with PBC", &
743 : usage="CHI_PBC T", &
744 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
745 9284 : CALL section_add_keyword(section, keyword)
746 9284 : CALL keyword_release(keyword)
747 :
748 : CALL keyword_create(keyword, __LOCATION__, name="FORCE_NO_FULL", &
749 : description="Avoid the calculation of the state dependent perturbation term, "// &
750 : "even if the orbital centers are set at Wannier centers or at Atom centers", &
751 : usage="FORCE_NO_FULL T", &
752 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
753 9284 : CALL section_add_keyword(section, keyword)
754 9284 : CALL keyword_release(keyword)
755 :
756 : CALL keyword_create(keyword, __LOCATION__, name="SELECTED_STATES_ON_ATOM_LIST", &
757 : description="Indexes of the atoms for selecting"// &
758 : " the states to be used for the response calculations.", &
759 : usage="SELECTED_STATES_ON_ATOM_LIST 1 2 10", &
760 9284 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
761 9284 : CALL section_add_keyword(section, keyword)
762 9284 : CALL keyword_release(keyword)
763 :
764 : CALL keyword_create(keyword, __LOCATION__, name="SELECTED_STATES_ATOM_RADIUS", &
765 : description="Select all the states included in the given radius around each atoms "// &
766 : "in SELECTED_STATES_ON_ATOM_LIST.", &
767 : usage="SELECTED_STATES_ATOM_RADIUS 2.0", &
768 : type_of_var=real_t, &
769 : default_r_val=cp_unit_to_cp2k(value=4.0_dp, unit_str="angstrom"), &
770 9284 : unit_str="angstrom")
771 9284 : CALL section_add_keyword(section, keyword)
772 9284 : CALL keyword_release(keyword)
773 :
774 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_CURRENT", &
775 : description="Restart the induced current density calculation"// &
776 : " from a previous run (not working yet).", &
777 : usage="RESTART_CURRENT", default_l_val=.FALSE., &
778 9284 : lone_keyword_l_val=.TRUE.)
779 9284 : CALL section_add_keyword(section, keyword)
780 9284 : CALL keyword_release(keyword)
781 :
782 9284 : NULLIFY (subsection)
783 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
784 : description="print results of induced current density calculation", &
785 9284 : repeats=.FALSE.)
786 :
787 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CURRENT_CUBES", &
788 : description="Controls the printing of the induced current density (not working yet).", &
789 9284 : print_level=high_print_level, add_last=add_last_numeric, filename="")
790 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
791 : description="The stride (X,Y,Z) used to write the cube file "// &
792 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
793 : " 1 number valid for all components (not working yet).", &
794 9284 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
795 9284 : CALL section_add_keyword(print_key, keyword)
796 9284 : CALL keyword_release(keyword)
797 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
798 : description="append the cube files when they already exist", &
799 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
800 9284 : CALL section_add_keyword(print_key, keyword)
801 9284 : CALL keyword_release(keyword)
802 :
803 9284 : CALL section_add_subsection(subsection, print_key)
804 9284 : CALL section_release(print_key)
805 :
806 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESPONSE_FUNCTION_CUBES", &
807 : description="Controls the printing of the response functions (not working yet).", &
808 9284 : print_level=high_print_level, add_last=add_last_numeric, filename="")
809 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
810 : description="The stride (X,Y,Z) used to write the cube file "// &
811 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
812 : " 1 number valid for all components (not working yet).", &
813 9284 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
814 9284 : CALL section_add_keyword(print_key, keyword)
815 9284 : CALL keyword_release(keyword)
816 :
817 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LU_BOUNDS", &
818 : variants=["CUBES_LU"], &
819 : description="The lower and upper index of the states to be printed as cube (not working yet).", &
820 : usage="CUBES_LU_BOUNDS integer integer", &
821 18568 : n_var=2, default_i_vals=[0, -2], type_of_var=integer_t)
822 9284 : CALL section_add_keyword(print_key, keyword)
823 9284 : CALL keyword_release(keyword)
824 :
825 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LIST", &
826 : description="Indexes of the states to be printed as cube files "// &
827 : "This keyword can be repeated several times "// &
828 : "(useful if you have to specify many indexes) (not working yet).", &
829 : usage="CUBES_LIST 1 2", &
830 9284 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
831 9284 : CALL section_add_keyword(print_key, keyword)
832 9284 : CALL keyword_release(keyword)
833 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
834 : description="append the cube files when they already exist", &
835 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
836 9284 : CALL section_add_keyword(print_key, keyword)
837 9284 : CALL keyword_release(keyword)
838 :
839 9284 : CALL section_add_subsection(subsection, print_key)
840 9284 : CALL section_release(print_key)
841 :
842 9284 : CALL section_add_subsection(section, subsection)
843 9284 : CALL section_release(subsection)
844 :
845 9284 : NULLIFY (subsection)
846 9284 : CALL create_interp_section(subsection)
847 9284 : CALL section_add_subsection(section, subsection)
848 9284 : CALL section_release(subsection)
849 :
850 9284 : END SUBROUTINE create_current_section
851 :
852 : ! **************************************************************************************************
853 : !> \brief creates the input structure used to activate
854 : !> calculation of NMR chemical shift using
855 : !> the induced current obtained from DFPT
856 : !> Available properties : none
857 : !> \param section the section to create
858 : !> \author MI/VW
859 : ! **************************************************************************************************
860 9284 : SUBROUTINE create_nmr_section(section)
861 : TYPE(section_type), POINTER :: section
862 :
863 : TYPE(keyword_type), POINTER :: keyword
864 : TYPE(section_type), POINTER :: print_key, subsection
865 :
866 9284 : NULLIFY (keyword, print_key, subsection)
867 :
868 9284 : CPASSERT(.NOT. ASSOCIATED(section))
869 : CALL section_create(section, __LOCATION__, name="nmr", &
870 : description="The chemical shift is calculated by DFPT.", &
871 : n_keywords=5, n_subsections=1, repeats=.FALSE., &
872 18568 : citations=[Weber2009])
873 :
874 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
875 : description="controls the activation of the nmr calculation", &
876 : usage="&NMR T", &
877 : default_l_val=.FALSE., &
878 9284 : lone_keyword_l_val=.TRUE.)
879 9284 : CALL section_add_keyword(section, keyword)
880 9284 : CALL keyword_release(keyword)
881 :
882 : CALL keyword_create(keyword, __LOCATION__, name="INTERPOLATE_SHIFT", &
883 : description="Calculate the soft part of the chemical shift by interpolation ", &
884 : usage="INTERPOLATE_SHIFT T", &
885 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
886 9284 : CALL section_add_keyword(section, keyword)
887 9284 : CALL keyword_release(keyword)
888 :
889 : CALL keyword_create(keyword, __LOCATION__, name="NICS", &
890 : description="Calculate the chemical shift in a set of points"// &
891 : " given from an external file", usage="NICS", &
892 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
893 9284 : CALL section_add_keyword(section, keyword)
894 9284 : CALL keyword_release(keyword)
895 :
896 : CALL keyword_create(keyword, __LOCATION__, name="NICS_FILE_NAME", &
897 : description="Name of the file with the NICS points coordinates", &
898 : usage="NICS_FILE_NAME nics_file", &
899 9284 : default_lc_val="nics_file")
900 9284 : CALL section_add_keyword(section, keyword)
901 9284 : CALL keyword_release(keyword)
902 :
903 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_NMR", &
904 : description="Restart the NMR calculation from a previous run (NOT WORKING YET)", &
905 : usage="RESTART_NMR", default_l_val=.FALSE., &
906 9284 : lone_keyword_l_val=.TRUE.)
907 9284 : CALL section_add_keyword(section, keyword)
908 9284 : CALL keyword_release(keyword)
909 :
910 : CALL keyword_create(keyword, __LOCATION__, name="SHIFT_GAPW_RADIUS", &
911 : description="While computing the local part of the shift (GAPW), "// &
912 : "the integration is restricted to nuclei that are within this radius.", &
913 : usage="SHIFT_GAPW_RADIUS 20.0", &
914 : type_of_var=real_t, &
915 : default_r_val=cp_unit_to_cp2k(value=60.0_dp, unit_str="angstrom"), &
916 9284 : unit_str="angstrom")
917 9284 : CALL section_add_keyword(section, keyword)
918 9284 : CALL keyword_release(keyword)
919 :
920 9284 : NULLIFY (subsection)
921 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
922 : description="print results of nmr calculation", &
923 9284 : repeats=.FALSE.)
924 :
925 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESPONSE_FUNCTION_CUBES", &
926 : description="Controls the printing of the response functions ", &
927 9284 : print_level=high_print_level, add_last=add_last_numeric, filename="")
928 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
929 : description="The stride (X,Y,Z) used to write the cube file "// &
930 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
931 : " 1 number valid for all components.", &
932 9284 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
933 9284 : CALL section_add_keyword(print_key, keyword)
934 9284 : CALL keyword_release(keyword)
935 :
936 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LU_BOUNDS", &
937 : variants=["CUBES_LU"], &
938 : description="The lower and upper index of the states to be printed as cube", &
939 : usage="CUBES_LU_BOUNDS integer integer", &
940 18568 : n_var=2, default_i_vals=[0, -2], type_of_var=integer_t)
941 9284 : CALL section_add_keyword(print_key, keyword)
942 9284 : CALL keyword_release(keyword)
943 :
944 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LIST", &
945 : description="Indexes of the states to be printed as cube files "// &
946 : "This keyword can be repeated several times "// &
947 : "(useful if you have to specify many indexes).", &
948 : usage="CUBES_LIST 1 2", &
949 9284 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
950 9284 : CALL section_add_keyword(print_key, keyword)
951 9284 : CALL keyword_release(keyword)
952 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
953 : description="append the cube files when they already exist", &
954 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
955 9284 : CALL section_add_keyword(print_key, keyword)
956 9284 : CALL keyword_release(keyword)
957 :
958 9284 : CALL section_add_subsection(subsection, print_key)
959 9284 : CALL section_release(print_key)
960 :
961 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CHI_TENSOR", &
962 : description="Controls the printing of susceptibility", &
963 9284 : print_level=high_print_level, add_last=add_last_numeric, filename="")
964 9284 : CALL section_add_subsection(subsection, print_key)
965 9284 : CALL section_release(print_key)
966 :
967 : CALL cp_print_key_section_create(print_key, __LOCATION__, "SHIELDING_TENSOR", &
968 : description="Controls the printing of the chemical shift", &
969 9284 : print_level=low_print_level, add_last=add_last_numeric, filename="")
970 :
971 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS_LU_BOUNDS", &
972 : variants=["ATOMS_LU"], &
973 : description="The lower and upper atomic index for which the tensor is printed", &
974 : usage="ATOMS_LU_BOUNDS integer integer", &
975 18568 : n_var=2, default_i_vals=[0, -2], type_of_var=integer_t)
976 9284 : CALL section_add_keyword(print_key, keyword)
977 9284 : CALL keyword_release(keyword)
978 :
979 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS_LIST", &
980 : description="list of atoms for which the shift is printed into a file ", &
981 : usage="ATOMS_LIST 1 2", n_var=-1, &
982 9284 : type_of_var=integer_t, repeats=.TRUE.)
983 9284 : CALL section_add_keyword(print_key, keyword)
984 9284 : CALL keyword_release(keyword)
985 :
986 9284 : CALL section_add_subsection(subsection, print_key)
987 9284 : CALL section_release(print_key)
988 :
989 9284 : CALL section_add_subsection(section, subsection)
990 9284 : CALL section_release(subsection)
991 :
992 9284 : NULLIFY (subsection)
993 9284 : CALL create_interp_section(subsection)
994 9284 : CALL section_add_subsection(section, subsection)
995 9284 : CALL section_release(subsection)
996 :
997 9284 : END SUBROUTINE create_nmr_section
998 :
999 : ! **************************************************************************************************
1000 : !> \brief creates the input structure used to activate
1001 : !> calculation of NMR spin-spin coupling (implementation not operating)
1002 : !> Available properties : none
1003 : !> \param section the section to create
1004 : !> \author VW
1005 : ! **************************************************************************************************
1006 9284 : SUBROUTINE create_spin_spin_section(section)
1007 : TYPE(section_type), POINTER :: section
1008 :
1009 : TYPE(keyword_type), POINTER :: keyword
1010 : TYPE(section_type), POINTER :: print_key, subsection
1011 :
1012 9284 : NULLIFY (keyword, print_key, subsection)
1013 :
1014 9284 : CPASSERT(.NOT. ASSOCIATED(section))
1015 : CALL section_create(section, __LOCATION__, name="spinspin", &
1016 : description="Compute indirect spin-spin coupling constants.", &
1017 9284 : n_keywords=5, n_subsections=1, repeats=.FALSE.)
1018 :
1019 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1020 : description="controls the activation of the nmr calculation", &
1021 : usage="&SPINSPIN T", &
1022 : default_l_val=.FALSE., &
1023 9284 : lone_keyword_l_val=.TRUE.)
1024 9284 : CALL section_add_keyword(section, keyword)
1025 9284 : CALL keyword_release(keyword)
1026 :
1027 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_SPINSPIN", &
1028 : description="Restart the spin-spin calculation from a previous run (NOT WORKING YET)", &
1029 : usage="RESTART_SPINSPIN", default_l_val=.FALSE., &
1030 9284 : lone_keyword_l_val=.TRUE.)
1031 9284 : CALL section_add_keyword(section, keyword)
1032 9284 : CALL keyword_release(keyword)
1033 :
1034 : CALL keyword_create(keyword, __LOCATION__, name="ISSC_ON_ATOM_LIST", &
1035 : description="Atoms for which the issc is computed.", &
1036 : usage="ISSC_ON_ATOM_LIST 1 2 10", &
1037 9284 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1038 9284 : CALL section_add_keyword(section, keyword)
1039 9284 : CALL keyword_release(keyword)
1040 :
1041 : CALL keyword_create(keyword, __LOCATION__, name="DO_FC", &
1042 : description="Compute the Fermi contact contribution", &
1043 : usage="DO_FC F", &
1044 9284 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1045 9284 : CALL section_add_keyword(section, keyword)
1046 9284 : CALL keyword_release(keyword)
1047 :
1048 : CALL keyword_create(keyword, __LOCATION__, name="DO_SD", &
1049 : description="Compute the spin-dipolar contribution", &
1050 : usage="DO_SD F", &
1051 9284 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1052 9284 : CALL section_add_keyword(section, keyword)
1053 9284 : CALL keyword_release(keyword)
1054 :
1055 : CALL keyword_create(keyword, __LOCATION__, name="DO_PSO", &
1056 : description="Compute the paramagnetic spin-orbit contribution", &
1057 : usage="DO_PSO F", &
1058 9284 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1059 9284 : CALL section_add_keyword(section, keyword)
1060 9284 : CALL keyword_release(keyword)
1061 :
1062 : CALL keyword_create(keyword, __LOCATION__, name="DO_DSO", &
1063 : description="Compute the diamagnetic spin-orbit contribution (NOT YET IMPLEMENTED)", &
1064 : usage="DO_DSO F", &
1065 9284 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1066 9284 : CALL section_add_keyword(section, keyword)
1067 9284 : CALL keyword_release(keyword)
1068 :
1069 9284 : NULLIFY (subsection)
1070 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
1071 : description="print results of the indirect spin-spin calculation", &
1072 9284 : repeats=.FALSE.)
1073 :
1074 : CALL cp_print_key_section_create(print_key, __LOCATION__, "K_MATRIX", &
1075 : description="Controls the printing of the indirect spin-spin matrix", &
1076 9284 : print_level=low_print_level, add_last=add_last_numeric, filename="")
1077 :
1078 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS_LIST", &
1079 : description="list of atoms for which the indirect spin-spin is printed into a file ", &
1080 : usage="ATOMS_LIST 1 2", n_var=-1, &
1081 9284 : type_of_var=integer_t, repeats=.TRUE.)
1082 9284 : CALL section_add_keyword(print_key, keyword)
1083 9284 : CALL keyword_release(keyword)
1084 :
1085 9284 : CALL section_add_subsection(subsection, print_key)
1086 9284 : CALL section_release(print_key)
1087 :
1088 9284 : CALL section_add_subsection(section, subsection)
1089 9284 : CALL section_release(subsection)
1090 :
1091 9284 : NULLIFY (subsection)
1092 9284 : CALL create_interp_section(subsection)
1093 9284 : CALL section_add_subsection(section, subsection)
1094 9284 : CALL section_release(subsection)
1095 :
1096 9284 : END SUBROUTINE create_spin_spin_section
1097 :
1098 : ! **************************************************************************************************
1099 : !> \brief creates the input structure used to activate
1100 : !> calculation of EPR using
1101 : !> the induced current obtained from DFPT
1102 : !> Available properties : none
1103 : !> \param section the section to create
1104 : !> \author VW
1105 : ! **************************************************************************************************
1106 9284 : SUBROUTINE create_epr_section(section)
1107 : TYPE(section_type), POINTER :: section
1108 :
1109 : TYPE(keyword_type), POINTER :: keyword
1110 : TYPE(section_type), POINTER :: print_key, subsection, subsubsection
1111 :
1112 9284 : NULLIFY (keyword, print_key, subsection, subsubsection)
1113 :
1114 9284 : CPASSERT(.NOT. ASSOCIATED(section))
1115 : CALL section_create(section, __LOCATION__, name="EPR", &
1116 : description="The g tensor is calculated by DFPT ", &
1117 : n_keywords=5, n_subsections=1, repeats=.FALSE., &
1118 18568 : citations=[Weber2009])
1119 :
1120 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1121 : description="controls the activation of the epr calculation", &
1122 : usage="&EPR T", &
1123 : default_l_val=.FALSE., &
1124 9284 : lone_keyword_l_val=.TRUE.)
1125 9284 : CALL section_add_keyword(section, keyword)
1126 9284 : CALL keyword_release(keyword)
1127 :
1128 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_EPR", &
1129 : description="Restart the EPR calculation from a previous run (NOT WORKING)", &
1130 : usage="RESTART_EPR", default_l_val=.FALSE., &
1131 9284 : lone_keyword_l_val=.TRUE.)
1132 9284 : CALL section_add_keyword(section, keyword)
1133 9284 : CALL keyword_release(keyword)
1134 :
1135 9284 : NULLIFY (subsection)
1136 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
1137 : description="print results of epr calculation", &
1138 9284 : repeats=.FALSE.)
1139 :
1140 : CALL cp_print_key_section_create(print_key, __LOCATION__, "NABLAVKS_CUBES", &
1141 : description="Controls the printing of the components of nabla v_ks ", &
1142 9284 : print_level=high_print_level, add_last=add_last_numeric, filename="")
1143 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1144 : description="The stride (X,Y,Z) used to write the cube file "// &
1145 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1146 : " 1 number valid for all components.", &
1147 9284 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1148 9284 : CALL section_add_keyword(print_key, keyword)
1149 9284 : CALL keyword_release(keyword)
1150 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1151 : description="append the cube files when they already exist", &
1152 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1153 9284 : CALL section_add_keyword(print_key, keyword)
1154 9284 : CALL keyword_release(keyword)
1155 :
1156 9284 : CALL section_add_subsection(subsection, print_key)
1157 9284 : CALL section_release(print_key)
1158 :
1159 : CALL cp_print_key_section_create(print_key, __LOCATION__, "G_TENSOR", &
1160 : description="Controls the printing of the g tensor", &
1161 9284 : print_level=high_print_level, add_last=add_last_numeric, filename="")
1162 9284 : CALL create_xc_section(subsubsection)
1163 9284 : CALL section_add_subsection(print_key, subsubsection)
1164 9284 : CALL section_release(subsubsection)
1165 :
1166 : CALL keyword_create(keyword, __LOCATION__, name="GAPW_MAX_ALPHA", &
1167 : description="Maximum alpha of GTH potentials allowed on the soft grids ", &
1168 9284 : usage="GAPW_MAX_ALPHA real", default_r_val=5.0_dp)
1169 9284 : CALL section_add_keyword(print_key, keyword)
1170 9284 : CALL keyword_release(keyword)
1171 :
1172 : CALL keyword_create(keyword, __LOCATION__, name="SOO_RHO_HARD", &
1173 : description="Whether or not to include the atomic parts of the density "// &
1174 : "in the SOO part of the g tensor", usage="SOO_RHO_HARD", &
1175 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1176 9284 : CALL section_add_keyword(print_key, keyword)
1177 9284 : CALL keyword_release(keyword)
1178 :
1179 9284 : CALL section_add_subsection(subsection, print_key)
1180 9284 : CALL section_release(print_key)
1181 :
1182 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESPONSE_FUNCTION_CUBES", &
1183 : description="Controls the printing of the response functions ", &
1184 9284 : print_level=high_print_level, add_last=add_last_numeric, filename="")
1185 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1186 : description="The stride (X,Y,Z) used to write the cube file "// &
1187 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1188 : " 1 number valid for all components.", &
1189 9284 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1190 9284 : CALL section_add_keyword(print_key, keyword)
1191 9284 : CALL keyword_release(keyword)
1192 :
1193 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LU_BOUNDS", &
1194 : variants=["CUBES_LU"], &
1195 : description="The lower and upper index of the states to be printed as cube", &
1196 : usage="CUBES_LU_BOUNDS integer integer", &
1197 18568 : n_var=2, default_i_vals=[0, -2], type_of_var=integer_t)
1198 9284 : CALL section_add_keyword(print_key, keyword)
1199 9284 : CALL keyword_release(keyword)
1200 :
1201 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LIST", &
1202 : description="Indexes of the states to be printed as cube files "// &
1203 : "This keyword can be repeated several times "// &
1204 : "(useful if you have to specify many indexes).", &
1205 : usage="CUBES_LIST 1 2", &
1206 9284 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1207 9284 : CALL section_add_keyword(print_key, keyword)
1208 9284 : CALL keyword_release(keyword)
1209 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1210 : description="append the cube files when they already exist", &
1211 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1212 9284 : CALL section_add_keyword(print_key, keyword)
1213 9284 : CALL keyword_release(keyword)
1214 :
1215 9284 : CALL section_add_subsection(subsection, print_key)
1216 9284 : CALL section_release(print_key)
1217 :
1218 9284 : CALL section_add_subsection(section, subsection)
1219 9284 : CALL section_release(subsection)
1220 :
1221 9284 : NULLIFY (subsection)
1222 9284 : CALL create_interp_section(subsection)
1223 9284 : CALL section_add_subsection(section, subsection)
1224 9284 : CALL section_release(subsection)
1225 :
1226 9284 : END SUBROUTINE create_epr_section
1227 :
1228 : ! **************************************************************************************************
1229 : !> \brief creates the input structure used to activate
1230 : !> calculation of polarizability tensor DFPT
1231 : !> Available properties : none
1232 : !> \param section the section to create
1233 : !> \author SL
1234 : ! **************************************************************************************************
1235 9284 : SUBROUTINE create_polarizability_section(section)
1236 :
1237 : TYPE(section_type), POINTER :: section
1238 :
1239 : TYPE(keyword_type), POINTER :: keyword
1240 : TYPE(section_type), POINTER :: print_key, subsection
1241 :
1242 9284 : NULLIFY (keyword, print_key, subsection)
1243 :
1244 9284 : CPASSERT(.NOT. ASSOCIATED(section))
1245 : CALL section_create(section, __LOCATION__, name="POLAR", &
1246 : description="Compute polarizabilities.", &
1247 : n_keywords=5, n_subsections=1, repeats=.FALSE., &
1248 18568 : citations=[Putrino2002])
1249 :
1250 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1251 : description="controls the activation of the polarizability calculation", &
1252 : usage="&POLAR T", &
1253 : default_l_val=.FALSE., &
1254 9284 : lone_keyword_l_val=.TRUE.)
1255 9284 : CALL section_add_keyword(section, keyword)
1256 9284 : CALL keyword_release(keyword)
1257 :
1258 : CALL keyword_create(keyword, __LOCATION__, name="DO_RAMAN", &
1259 : description="Compute the electric-dipole--electric-dipole polarizability", &
1260 : usage="DO_RAMAN F", &
1261 : citations=[Luber2014], &
1262 18568 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1263 9284 : CALL section_add_keyword(section, keyword)
1264 9284 : CALL keyword_release(keyword)
1265 :
1266 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC_DIPOLE_OPERATOR", &
1267 : description="Type of dipole operator: Berry phase(T) or Local(F)", &
1268 : usage="PERIODIC_DIPOLE_OPERATOR T", &
1269 9284 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1270 9284 : CALL section_add_keyword(section, keyword)
1271 9284 : CALL keyword_release(keyword)
1272 :
1273 9284 : NULLIFY (subsection)
1274 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
1275 : description="print results of the polarizability calculation", &
1276 9284 : repeats=.FALSE.)
1277 :
1278 : CALL cp_print_key_section_create(print_key, __LOCATION__, "POLAR_MATRIX", &
1279 : description="Controls the printing of the polarizabilities", &
1280 9284 : print_level=low_print_level, add_last=add_last_numeric, filename="")
1281 :
1282 9284 : CALL section_add_subsection(subsection, print_key)
1283 9284 : CALL section_release(print_key)
1284 9284 : CALL section_add_subsection(section, subsection)
1285 9284 : CALL section_release(subsection)
1286 :
1287 9284 : NULLIFY (subsection)
1288 9284 : CALL create_interp_section(subsection)
1289 9284 : CALL section_add_subsection(section, subsection)
1290 9284 : CALL section_release(subsection)
1291 :
1292 9284 : END SUBROUTINE create_polarizability_section
1293 :
1294 : ! **************************************************************************************************
1295 : !> \brief creates the section for electron transfer coupling
1296 : !> \param section ...
1297 : !> \author fschiff
1298 : ! **************************************************************************************************
1299 9284 : SUBROUTINE create_et_coupling_section(section)
1300 : TYPE(section_type), POINTER :: section
1301 :
1302 : TYPE(keyword_type), POINTER :: keyword
1303 : TYPE(section_type), POINTER :: print_key, subsection
1304 :
1305 9284 : NULLIFY (keyword)
1306 9284 : CPASSERT(.NOT. ASSOCIATED(section))
1307 : CALL section_create(section, __LOCATION__, name="ET_COUPLING", &
1308 : description="specifies the two constraints/restraints for extracting ET coupling elements", &
1309 27852 : n_keywords=1, n_subsections=4, repeats=.FALSE., citations=[Kondov2007, Futera2017])
1310 :
1311 9284 : NULLIFY (subsection)
1312 9284 : CALL create_ddapc_restraint_section(subsection, "DDAPC_RESTRAINT_A")
1313 9284 : CALL section_add_subsection(section, subsection)
1314 9284 : CALL section_release(subsection)
1315 :
1316 9284 : NULLIFY (subsection)
1317 9284 : CALL create_ddapc_restraint_section(subsection, "DDAPC_RESTRAINT_B")
1318 9284 : CALL section_add_subsection(section, subsection)
1319 9284 : CALL section_release(subsection)
1320 :
1321 9284 : NULLIFY (subsection)
1322 9284 : CALL create_projection(subsection, "PROJECTION")
1323 9284 : CALL section_add_subsection(section, subsection)
1324 9284 : CALL section_release(subsection)
1325 :
1326 : CALL keyword_create(keyword, __LOCATION__, name="TYPE_OF_CONSTRAINT", &
1327 : description="Specifies the type of constraint", &
1328 : usage="TYPE_OF_CONSTRAINT DDAPC", &
1329 : enum_c_vals=s2a("NONE", "DDAPC"), &
1330 : enum_i_vals=[do_no_et, do_et_ddapc], &
1331 : enum_desc=s2a("NONE", "DDAPC Constraint"), &
1332 9284 : default_i_val=do_no_et)
1333 9284 : CALL section_add_keyword(section, keyword)
1334 9284 : CALL keyword_release(keyword)
1335 :
1336 9284 : NULLIFY (print_key)
1337 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
1338 : description="Controls the printing basic info about the method", &
1339 9284 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1340 9284 : CALL section_add_subsection(section, print_key)
1341 9284 : CALL section_release(print_key)
1342 :
1343 9284 : END SUBROUTINE create_et_coupling_section
1344 :
1345 : ! **************************************************************************************************
1346 : !> \brief defines input sections for specification of Hilbert space partitioning
1347 : !> in projection-operator approach of electronic coupling calulation
1348 : !> \param section pointer to the section data structure
1349 : !> \param section_name name of the projection section
1350 : !> \author Z. Futera (02.2017)
1351 : ! **************************************************************************************************
1352 9284 : SUBROUTINE create_projection(section, section_name)
1353 :
1354 : ! Routine arguments
1355 : TYPE(section_type), POINTER :: section
1356 : CHARACTER(len=*), INTENT(in) :: section_name
1357 :
1358 : TYPE(keyword_type), POINTER :: keyword
1359 : TYPE(section_type), POINTER :: print_key, section_block, section_print
1360 :
1361 : ! Routine name for dubug purposes
1362 :
1363 : ! Sanity check
1364 0 : CPASSERT(.NOT. ASSOCIATED(section))
1365 :
1366 : ! Initialization
1367 9284 : NULLIFY (keyword)
1368 9284 : NULLIFY (print_key)
1369 9284 : NULLIFY (section_block)
1370 9284 : NULLIFY (section_print)
1371 :
1372 : ! Input-file section definition
1373 : CALL section_create(section, __LOCATION__, name=TRIM(ADJUSTL(section_name)), &
1374 : description="Projection-operator approach fo ET coupling calculation", &
1375 9284 : n_keywords=0, n_subsections=2, repeats=.FALSE.)
1376 :
1377 : ! Subsection #0: Log printing
1378 : CALL cp_print_key_section_create(print_key, __LOCATION__, 'PROGRAM_RUN_INFO', &
1379 : description="Controls printing of data and informations to log file", &
1380 9284 : print_level=low_print_level, filename="__STD_OUT__")
1381 9284 : CALL section_add_subsection(section, print_key)
1382 9284 : CALL section_release(print_key)
1383 :
1384 : ! Subsection #1: Atomic blocks
1385 : CALL section_create(section_block, __LOCATION__, name='BLOCK', &
1386 : description="Part of the system (donor, acceptor, bridge,...)", &
1387 9284 : n_keywords=2, n_subsections=1, repeats=.TRUE.)
1388 9284 : CALL section_add_subsection(section, section_block)
1389 :
1390 : ! S#1 - Keyword #1: Atom IDs defining a Hilbert space block
1391 : CALL keyword_create(keyword, __LOCATION__, name='ATOMS', &
1392 : description="Array of atom IDs in the system part", &
1393 : usage="ATOMS {integer} {integer} .. {integer}", &
1394 9284 : n_var=-1, type_of_var=integer_t, repeats=.FALSE.)
1395 9284 : CALL section_add_keyword(section_block, keyword)
1396 9284 : CALL keyword_release(keyword)
1397 :
1398 : ! S#1 - Keyword #1: Atom IDs defining a Hilbert space block
1399 : CALL keyword_create(keyword, __LOCATION__, name='NELECTRON', &
1400 : description="Number of electrons expected in the system part", &
1401 9284 : usage="NELECTRON {integer}", default_i_val=0)
1402 9284 : CALL section_add_keyword(section_block, keyword)
1403 9284 : CALL keyword_release(keyword)
1404 :
1405 : ! S#1 - Subsection #1: Printing setting
1406 : CALL section_create(section_print, __LOCATION__, name='PRINT', &
1407 : description="Possible printing options in ET system part", &
1408 9284 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
1409 9284 : CALL section_add_subsection(section_block, section_print)
1410 :
1411 : ! S#1 - S#1 - Keyword #1: MO coefficient on specific atom
1412 : CALL keyword_create(keyword, __LOCATION__, name='MO_COEFF_ATOM', &
1413 : description="Print out MO coeffiecients on given atom", &
1414 : usage="MO_COEFF_ATOM {integer} {integer} .. {integer}", &
1415 9284 : type_of_var=integer_t, n_var=-1, repeats=.TRUE.)
1416 9284 : CALL section_add_keyword(section_print, keyword)
1417 9284 : CALL keyword_release(keyword)
1418 :
1419 : ! S#1 - S#1 - Keyword #1: MO coefficient of specific state
1420 : CALL keyword_create(keyword, __LOCATION__, name='MO_COEFF_ATOM_STATE', &
1421 : description="Print out MO coeffiecients of specific state", &
1422 : usage="MO_COEFF_ATOM_STATE {integer} {integer} .. {integer}", &
1423 9284 : type_of_var=integer_t, n_var=-1, repeats=.TRUE.)
1424 9284 : CALL section_add_keyword(section_print, keyword)
1425 9284 : CALL keyword_release(keyword)
1426 :
1427 : ! S#1 - S#1 - Subsection #1: Saving MOs to CUBE files
1428 : CALL cp_print_key_section_create(print_key, __LOCATION__, 'MO_CUBES', &
1429 : description="Controls saving of MO cube files", &
1430 9284 : print_level=high_print_level, filename="")
1431 :
1432 : ! S#1 - S#1 - S#1 - Keyword #1: Stride
1433 : CALL keyword_create(keyword, __LOCATION__, name='STRIDE', &
1434 : description="The stride (X,Y,Z) used to write the cube file", &
1435 : usage="STRIDE {integer} {integer} {integer}", n_var=-1, &
1436 9284 : default_i_vals=[2, 2, 2], type_of_var=integer_t)
1437 9284 : CALL section_add_keyword(print_key, keyword)
1438 9284 : CALL keyword_release(keyword)
1439 :
1440 : ! S#1 - S#1 - S#1 - Keyword #2: List of MO IDs
1441 : CALL keyword_create(keyword, __LOCATION__, name='MO_LIST', &
1442 : description="Indices of molecular orbitals to save", &
1443 : usage="MO_LIST {integer} {integer} .. {integer}", &
1444 9284 : type_of_var=integer_t, n_var=-1, repeats=.TRUE.)
1445 9284 : CALL section_add_keyword(print_key, keyword)
1446 9284 : CALL keyword_release(keyword)
1447 :
1448 : ! S#1 - S#1 - S#1 - Keyword #2: Number of unoccupied states
1449 : CALL keyword_create(keyword, __LOCATION__, name='NLUMO', &
1450 : description="Number of unoccupied molecular orbitals to save", &
1451 9284 : usage="NLUMO {integer}", default_i_val=1)
1452 9284 : CALL section_add_keyword(print_key, keyword)
1453 9284 : CALL keyword_release(keyword)
1454 :
1455 : ! S#1 - S#1 - S#1 - Keyword #3: Number of occupied states
1456 : CALL keyword_create(keyword, __LOCATION__, name='NHOMO', &
1457 : description="Number of occupied molecular orbitals to save", &
1458 9284 : usage="NHOMO {integer}", default_i_val=1)
1459 9284 : CALL section_add_keyword(print_key, keyword)
1460 9284 : CALL keyword_release(keyword)
1461 :
1462 9284 : CALL section_add_subsection(section_print, print_key)
1463 9284 : CALL section_release(print_key)
1464 :
1465 : ! S#1 - S#1 - Clean
1466 9284 : CALL section_release(section_print)
1467 :
1468 : ! S#1 - Clean
1469 9284 : CALL section_release(section_block)
1470 :
1471 : ! S#1 - Subsection #1: Printing setting
1472 : CALL section_create(section_print, __LOCATION__, name='PRINT', &
1473 : description="Possible printing options in ET", &
1474 9284 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
1475 9284 : CALL section_add_subsection(section, section_print)
1476 :
1477 : ! Print couplings
1478 : CALL cp_print_key_section_create(print_key, __LOCATION__, 'COUPLINGS', &
1479 : description="Controls printing couplings onto file", &
1480 9284 : print_level=low_print_level, filename="")
1481 :
1482 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1483 : description="append the files when they already exist", &
1484 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1485 9284 : CALL section_add_keyword(print_key, keyword)
1486 9284 : CALL keyword_release(keyword)
1487 :
1488 9284 : CALL section_add_subsection(section_print, print_key)
1489 9284 : CALL section_release(print_key)
1490 :
1491 9284 : CALL section_release(section_print)
1492 :
1493 9284 : END SUBROUTINE create_projection
1494 :
1495 : ! **************************************************************************************************
1496 : !> \brief creates an input section for tddfpt calculation
1497 : !> \param section section to create
1498 : !> \par History
1499 : !> * 05.2016 forked from create_tddfpt_section [Sergey Chulkov]
1500 : !> * 08.2016 moved from module input_cp2k_dft [Sergey Chulkov]
1501 : ! **************************************************************************************************
1502 18568 : SUBROUTINE create_tddfpt2_section(section)
1503 : TYPE(section_type), POINTER :: section
1504 :
1505 : TYPE(keyword_type), POINTER :: keyword
1506 : TYPE(section_type), POINTER :: print_key, subsection
1507 :
1508 18568 : CPASSERT(.NOT. ASSOCIATED(section))
1509 : CALL section_create(section, __LOCATION__, name="TDDFPT", &
1510 : description="Parameters needed to set up the Time-Dependent "// &
1511 : "Density Functional Perturbation Theory. "// &
1512 : "Current implementation works for hybrid functionals. "// &
1513 : "Can be used with Gaussian and Plane Waves (GPW) method only.", &
1514 : n_keywords=14, n_subsections=4, repeats=.FALSE., &
1515 37136 : citations=[Iannuzzi2005])
1516 :
1517 18568 : NULLIFY (keyword, print_key, subsection)
1518 :
1519 : CALL keyword_create(keyword, __LOCATION__, &
1520 : name="_SECTION_PARAMETERS_", &
1521 : description="Controls the activation of the TDDFPT procedure", &
1522 : default_l_val=.FALSE., &
1523 18568 : lone_keyword_l_val=.TRUE.)
1524 18568 : CALL section_add_keyword(section, keyword)
1525 18568 : CALL keyword_release(keyword)
1526 :
1527 : ! Integer
1528 : CALL keyword_create(keyword, __LOCATION__, name="NSTATES", &
1529 : description="Number of excited states to converge.", &
1530 : n_var=1, type_of_var=integer_t, &
1531 18568 : default_i_val=1)
1532 18568 : CALL section_add_keyword(section, keyword)
1533 18568 : CALL keyword_release(keyword)
1534 :
1535 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1536 : description="Maximal number of iterations to be performed.", &
1537 : n_var=1, type_of_var=integer_t, &
1538 18568 : default_i_val=50)
1539 18568 : CALL section_add_keyword(section, keyword)
1540 18568 : CALL keyword_release(keyword)
1541 :
1542 : CALL keyword_create(keyword, __LOCATION__, name="MAX_KV", &
1543 : description="Maximal number of Krylov space vectors. "// &
1544 : "Davidson iterations will be restarted upon reaching this limit.", &
1545 : n_var=1, type_of_var=integer_t, &
1546 18568 : default_i_val=5000)
1547 18568 : CALL section_add_keyword(section, keyword)
1548 18568 : CALL keyword_release(keyword)
1549 :
1550 : CALL keyword_create(keyword, __LOCATION__, name="NLUMO", &
1551 : description="Number of unoccupied orbitals to consider. "// &
1552 : "Default is to use all unoccupied orbitals (-1).", &
1553 : n_var=1, type_of_var=integer_t, &
1554 18568 : default_i_val=-1)
1555 18568 : CALL section_add_keyword(section, keyword)
1556 18568 : CALL keyword_release(keyword)
1557 :
1558 : CALL keyword_create(keyword, __LOCATION__, name="NPROC_STATE", &
1559 : description="Number of MPI processes to be used per excited state. "// &
1560 : "Default is to use all processors (0).", &
1561 : n_var=1, type_of_var=integer_t, &
1562 18568 : default_i_val=0)
1563 18568 : CALL section_add_keyword(section, keyword)
1564 18568 : CALL keyword_release(keyword)
1565 :
1566 : ! kernel type
1567 : CALL keyword_create(keyword, __LOCATION__, name="KERNEL", &
1568 : description="Options to compute the kernel", &
1569 : usage="KERNEL FULL", &
1570 : enum_c_vals=s2a("FULL", "sTDA", "NONE"), &
1571 : enum_i_vals=[tddfpt_kernel_full, tddfpt_kernel_stda, tddfpt_kernel_none], &
1572 18568 : default_i_val=tddfpt_kernel_full)
1573 18568 : CALL section_add_keyword(section, keyword)
1574 18568 : CALL keyword_release(keyword)
1575 :
1576 : ! spin-flip TDDFPT options
1577 : CALL keyword_create(keyword, __LOCATION__, name="SPINFLIP", &
1578 : description="Selects the type of spin-flip TDDFPT kernel", &
1579 : usage="SPINFLIP NONCOLLINEAR", &
1580 : enum_c_vals=s2a("NONE", "COLLINEAR", "NONCOLLINEAR"), &
1581 : enum_i_vals=[no_sf_tddfpt, tddfpt_sf_col, tddfpt_sf_noncol], &
1582 37136 : default_i_val=no_sf_tddfpt, citations=[Hernandez2025])
1583 18568 : CALL section_add_keyword(section, keyword)
1584 18568 : CALL keyword_release(keyword)
1585 :
1586 : CALL keyword_create(keyword, __LOCATION__, name="OE_CORR", &
1587 : description="Orbital energy correction potential.", &
1588 : enum_c_vals=s2a("NONE", "LB94", "GLLB", "SAOP", "SHIFT"), &
1589 : enum_i_vals=[oe_none, oe_lb, oe_gllb, oe_saop, oe_shift], &
1590 : enum_desc=s2a("No orbital correction scheme is used", &
1591 : "van Leeuwen and Baerends. PRA, 49:2421, 1994", &
1592 : "Gritsenko, van Leeuwen, van Lenthe, Baerends. PRA, 51:1944, 1995", &
1593 : "Gritsenko, Schipper, Baerends. Chem. Phys. Lett., 302:199, 1999", &
1594 : "Constant shift of virtual and/or open-shell orbitals"), &
1595 18568 : default_i_val=oe_none)
1596 18568 : CALL section_add_keyword(section, keyword)
1597 18568 : CALL keyword_release(keyword)
1598 :
1599 : ! SHIFTS
1600 : CALL keyword_create(keyword, __LOCATION__, name="EV_SHIFT", &
1601 : variants=s2a("VIRTUAL_SHIFT"), &
1602 : description="Constant shift of virtual state eigenvalues.", &
1603 : usage="EV_SHIFT 0.500", &
1604 : n_var=1, type_of_var=real_t, &
1605 : unit_str="eV", &
1606 18568 : default_r_val=0.0_dp)
1607 18568 : CALL section_add_keyword(section, keyword)
1608 18568 : CALL keyword_release(keyword)
1609 : !
1610 : CALL keyword_create(keyword, __LOCATION__, name="EOS_SHIFT", &
1611 : variants=s2a("OPEN_SHELL_SHIFT"), &
1612 : description="Constant shift of open shell eigenvalues.", &
1613 : usage="EOS_SHIFT 0.200", &
1614 : n_var=1, type_of_var=real_t, &
1615 : unit_str="eV", &
1616 18568 : default_r_val=0.0_dp)
1617 18568 : CALL section_add_keyword(section, keyword)
1618 18568 : CALL keyword_release(keyword)
1619 :
1620 : ! Real
1621 : CALL keyword_create(keyword, __LOCATION__, name="CONVERGENCE", &
1622 : description="Target accuracy for excited state energies.", &
1623 : n_var=1, type_of_var=real_t, unit_str="hartree", &
1624 18568 : default_r_val=1.0e-5_dp)
1625 18568 : CALL section_add_keyword(section, keyword)
1626 18568 : CALL keyword_release(keyword)
1627 :
1628 : CALL keyword_create(keyword, __LOCATION__, name="MIN_AMPLITUDE", &
1629 : description="The smallest excitation amplitude to print.", &
1630 : n_var=1, type_of_var=real_t, &
1631 18568 : default_r_val=5.0e-2_dp)
1632 18568 : CALL section_add_keyword(section, keyword)
1633 18568 : CALL keyword_release(keyword)
1634 :
1635 : CALL keyword_create(keyword, __LOCATION__, name="ORTHOGONAL_EPS", &
1636 : description="The largest possible overlap between the ground state and "// &
1637 : "orthogonalised excited state wave-functions. Davidson iterations "// &
1638 : "will be restarted when the overlap goes beyond this threshold in "// &
1639 : "order to prevent numerical instability.", &
1640 : n_var=1, type_of_var=real_t, &
1641 18568 : default_r_val=1.0e-4_dp)
1642 18568 : CALL section_add_keyword(section, keyword)
1643 18568 : CALL keyword_release(keyword)
1644 :
1645 : ! Logical
1646 : CALL keyword_create(keyword, __LOCATION__, name="RESTART", &
1647 : description="Restart the TDDFPT calculation if a restart file exists", &
1648 : n_var=1, type_of_var=logical_t, &
1649 18568 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1650 18568 : CALL section_add_keyword(section, keyword)
1651 18568 : CALL keyword_release(keyword)
1652 :
1653 : CALL keyword_create(keyword, __LOCATION__, name="RKS_TRIPLETS", &
1654 : description="Compute triplet excited states using spin-unpolarised molecular orbitals.", &
1655 : n_var=1, type_of_var=logical_t, &
1656 18568 : default_l_val=.FALSE.)
1657 18568 : CALL section_add_keyword(section, keyword)
1658 18568 : CALL keyword_release(keyword)
1659 :
1660 : CALL keyword_create(keyword, __LOCATION__, name="ADMM_KERNEL_XC_CORRECTION", &
1661 : description="Use/Ignore ADMM correction xc functional for TD kernel. "// &
1662 : "XC correction functional is defined in ground state XC section.", &
1663 : n_var=1, type_of_var=logical_t, &
1664 18568 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1665 18568 : CALL section_add_keyword(section, keyword)
1666 18568 : CALL keyword_release(keyword)
1667 :
1668 : CALL keyword_create(keyword, __LOCATION__, name="ADMM_KERNEL_CORRECTION_SYMMETRIC", &
1669 : description="ADMM correction functional in kernel is applied symmetrically. "// &
1670 : "Original implementation is using a non-symmetric formula.", &
1671 : n_var=1, type_of_var=logical_t, &
1672 18568 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1673 18568 : CALL section_add_keyword(section, keyword)
1674 18568 : CALL keyword_release(keyword)
1675 :
1676 : CALL keyword_create(keyword, __LOCATION__, name="DO_LRIGPW", &
1677 : description="Local resolution of identity for Coulomb contribution.", &
1678 : n_var=1, type_of_var=logical_t, &
1679 18568 : default_l_val=.FALSE.)
1680 18568 : CALL section_add_keyword(section, keyword)
1681 18568 : CALL keyword_release(keyword)
1682 :
1683 : CALL keyword_create(keyword, __LOCATION__, name="AUTO_BASIS", &
1684 : description="Specify size of automatically generated auxiliary basis sets: "// &
1685 : "Options={small,medium,large,huge}", &
1686 : usage="AUTO_BASIS {basis_type} {basis_size}", &
1687 55704 : type_of_var=char_t, repeats=.TRUE., n_var=-1, default_c_vals=["X", "X"])
1688 18568 : CALL section_add_keyword(section, keyword)
1689 18568 : CALL keyword_release(keyword)
1690 :
1691 : CALL keyword_create(keyword, __LOCATION__, name="DO_SMEARING", &
1692 : description="Implying smeared occupation. ", &
1693 : n_var=1, type_of_var=logical_t, &
1694 18568 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1695 18568 : CALL section_add_keyword(section, keyword)
1696 18568 : CALL keyword_release(keyword)
1697 :
1698 : CALL keyword_create(keyword, __LOCATION__, name="EXCITON_DESCRIPTORS", &
1699 : description="Compute exciton descriptors. "// &
1700 : "Details given in Manual section about Bethe Salpeter equation.", &
1701 : n_var=1, type_of_var=logical_t, &
1702 18568 : default_l_val=.FALSE.)
1703 18568 : CALL section_add_keyword(section, keyword)
1704 18568 : CALL keyword_release(keyword)
1705 :
1706 : CALL keyword_create(keyword, __LOCATION__, name="DIRECTIONAL_EXCITON_DESCRIPTORS", &
1707 : description="Print cartesian components of exciton descriptors.", &
1708 : n_var=1, type_of_var=logical_t, &
1709 18568 : default_l_val=.FALSE.)
1710 18568 : CALL section_add_keyword(section, keyword)
1711 18568 : CALL keyword_release(keyword)
1712 :
1713 : ! Strings
1714 : CALL keyword_create(keyword, __LOCATION__, name="WFN_RESTART_FILE_NAME", &
1715 : variants=["RESTART_FILE_NAME"], &
1716 : description="Name of the wave function restart file, may include a path."// &
1717 : " If no file is specified, the default is to open the file as generated by"// &
1718 : " the wave function restart print key.", &
1719 : usage="WFN_RESTART_FILE_NAME <FILENAME>", &
1720 37136 : type_of_var=lchar_t)
1721 18568 : CALL section_add_keyword(section, keyword)
1722 18568 : CALL keyword_release(keyword)
1723 :
1724 : ! DIPOLE subsection
1725 : CALL section_create(subsection, __LOCATION__, name="DIPOLE_MOMENTS", &
1726 : description="Parameters to compute oscillator strengths in the dipole approximation.", &
1727 18568 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
1728 :
1729 : CALL keyword_create(keyword, __LOCATION__, name="DIPOLE_FORM", &
1730 : description="Form of dipole transition integrals.", &
1731 : enum_c_vals=s2a("BERRY", "LENGTH", "VELOCITY"), &
1732 : enum_desc=s2a("Based on Berry phase formula (valid for fully periodic molecular systems only)", &
1733 : "Length form ⟨ i | r | j ⟩ (valid for non-periodic molecular systems only)", &
1734 : "Velocity form ⟨ i | d/dr | j ⟩"), &
1735 : enum_i_vals=[tddfpt_dipole_berry, tddfpt_dipole_length, tddfpt_dipole_velocity], &
1736 18568 : default_i_val=tddfpt_dipole_velocity)
1737 18568 : CALL section_add_keyword(subsection, keyword)
1738 18568 : CALL keyword_release(keyword)
1739 :
1740 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE", &
1741 : description="Reference point to calculate electric "// &
1742 : "dipole moments using the dipole integrals in the length form.", &
1743 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1744 : enum_desc=s2a("Use Center of Mass", &
1745 : "Use Center of Atomic Charges", &
1746 : "Use User-defined Point", &
1747 : "Use Origin of Coordinate System"), &
1748 : enum_i_vals=[use_mom_ref_com, &
1749 : use_mom_ref_coac, &
1750 : use_mom_ref_user, &
1751 : use_mom_ref_zero], &
1752 18568 : default_i_val=use_mom_ref_com)
1753 18568 : CALL section_add_keyword(subsection, keyword)
1754 18568 : CALL keyword_release(keyword)
1755 :
1756 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT", &
1757 : description="User-defined reference point.", &
1758 : usage="REFERENCE_POINT x y z", &
1759 18568 : repeats=.FALSE., n_var=3, type_of_var=real_t, unit_str='bohr')
1760 18568 : CALL section_add_keyword(subsection, keyword)
1761 18568 : CALL keyword_release(keyword)
1762 :
1763 18568 : CALL section_add_subsection(section, subsection)
1764 18568 : CALL section_release(subsection)
1765 :
1766 : ! SOC functional
1767 :
1768 : CALL section_create(subsection, __LOCATION__, name="SOC", &
1769 : description="Is jet to be implemented", &
1770 18568 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
1771 :
1772 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1773 : variants=s2a("EPS_FILTER_MATRIX"), &
1774 : description="The threshold used for sparse matrix operations", &
1775 : usage="EPS_FILTER {real}", &
1776 : type_of_var=real_t, &
1777 18568 : default_r_val=1.0E-10_dp)
1778 18568 : CALL section_add_keyword(subsection, keyword)
1779 18568 : CALL keyword_release(keyword)
1780 :
1781 : CALL keyword_create(keyword, __LOCATION__, name="GRID", &
1782 : variants=["ATOMIC_GRID"], &
1783 : description="Specification of the atomic angular and radial grids for "// &
1784 : "a atomic kind. This keyword must be repeated for all kinds! "// &
1785 : "Usage: GRID < LEBEDEV_GRID > < RADIAL_GRID >", &
1786 : usage="GRID {string} {integer} {integer}", &
1787 37136 : n_var=3, type_of_var=char_t, repeats=.TRUE.)
1788 18568 : CALL section_add_keyword(subsection, keyword)
1789 18568 : CALL keyword_release(keyword)
1790 :
1791 18568 : CALL section_add_subsection(section, subsection)
1792 18568 : CALL section_release(subsection)
1793 :
1794 : ! kernel XC functional
1795 18568 : CALL create_xc_section(subsection)
1796 18568 : CALL section_add_subsection(section, subsection)
1797 18568 : CALL section_release(subsection)
1798 :
1799 : ! MGRID subsection
1800 18568 : CALL create_mgrid_section(subsection, create_subsections=.FALSE.)
1801 18568 : CALL section_add_subsection(section, subsection)
1802 18568 : CALL section_release(subsection)
1803 :
1804 : ! sTDA subsection
1805 18568 : CALL create_stda_section(subsection)
1806 18568 : CALL section_add_subsection(section, subsection)
1807 18568 : CALL section_release(subsection)
1808 :
1809 : ! RSE subsection
1810 18568 : CALL create_res_section(subsection)
1811 18568 : CALL section_add_subsection(section, subsection)
1812 18568 : CALL section_release(subsection)
1813 :
1814 : CALL keyword_create(keyword, __LOCATION__, name="DO_BSE", &
1815 : description="Choosing BSE kernel.", &
1816 18568 : usage="DO_BSE", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1817 18568 : CALL section_add_keyword(section, keyword)
1818 18568 : CALL keyword_release(keyword)
1819 :
1820 : ! LRI subsection
1821 18568 : CALL create_lrigpw_section(subsection)
1822 18568 : CALL section_add_subsection(section, subsection)
1823 18568 : CALL section_release(subsection)
1824 :
1825 : ! LINRES section
1826 18568 : CALL create_linres_section(subsection, create_subsections=.FALSE., default_set_tdlr=.TRUE.)
1827 18568 : CALL section_add_subsection(section, subsection)
1828 18568 : CALL section_release(subsection)
1829 :
1830 : ! PRINT subsection
1831 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
1832 18568 : description="Printing of information during the TDDFT run.", repeats=.FALSE.)
1833 :
1834 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="PROGRAM_BANNER", &
1835 : description="Controls the printing of the banner for TDDFPT program", &
1836 18568 : print_level=silent_print_level, filename="__STD_OUT__")
1837 18568 : CALL section_add_subsection(subsection, print_key)
1838 18568 : CALL section_release(print_key)
1839 :
1840 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="GUESS_VECTORS", &
1841 : description="Controls the printing of initial guess vectors.", &
1842 18568 : print_level=low_print_level, filename="__STD_OUT__")
1843 18568 : CALL section_add_subsection(subsection, print_key)
1844 18568 : CALL section_release(print_key)
1845 :
1846 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="ITERATION_INFO", &
1847 : description="Controls the printing of basic iteration information "// &
1848 : "during the TDDFT run.", &
1849 18568 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1850 18568 : CALL section_add_subsection(subsection, print_key)
1851 18568 : CALL section_release(print_key)
1852 :
1853 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="DETAILED_ENERGY", &
1854 : description="Controls the printing of detailed energy information "// &
1855 : "during the TDDFT run.", &
1856 18568 : print_level=medium_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1857 18568 : CALL section_add_subsection(subsection, print_key)
1858 18568 : CALL section_release(print_key)
1859 :
1860 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="BASIS_SET_FILE", &
1861 : description="Controls the printing of a file with all basis sets used.", &
1862 18568 : print_level=debug_print_level, filename="BASIS_SETS")
1863 18568 : CALL section_add_subsection(subsection, print_key)
1864 18568 : CALL section_release(print_key)
1865 :
1866 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="RESTART", &
1867 : description="Controls the dumping of the MO restart file during TDDFPT. "// &
1868 : "By default keeps a short history of three restarts.", &
1869 : print_level=low_print_level, common_iter_levels=3, &
1870 : each_iter_names=s2a("TDDFT_SCF"), each_iter_values=[10], &
1871 18568 : add_last=add_last_numeric, filename="RESTART")
1872 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
1873 : description="Specifies the maximum number of backup copies.", &
1874 : usage="BACKUP_COPIES {int}", &
1875 18568 : default_i_val=1)
1876 18568 : CALL section_add_keyword(print_key, keyword)
1877 18568 : CALL keyword_release(keyword)
1878 18568 : CALL section_add_subsection(subsection, print_key)
1879 18568 : CALL section_release(print_key)
1880 :
1881 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="NTO_ANALYSIS", &
1882 : description="Perform a natural transition orbital analysis.", &
1883 18568 : print_level=medium_print_level)
1884 : CALL keyword_create(keyword, __LOCATION__, name="THRESHOLD", &
1885 : description="Threshold for sum of NTO eigenvalues considered", &
1886 : usage="Threshold 0.95", &
1887 : n_var=1, &
1888 : type_of_var=real_t, &
1889 18568 : default_r_val=0.975_dp)
1890 18568 : CALL section_add_keyword(print_key, keyword)
1891 18568 : CALL keyword_release(keyword)
1892 : CALL keyword_create(keyword, __LOCATION__, name="INTENSITY_THRESHOLD", &
1893 : description="Threshold for oscillator strength to screen states.", &
1894 : usage="Intensity_threshold 0.01", &
1895 : n_var=1, &
1896 : type_of_var=real_t, &
1897 18568 : default_r_val=0.0_dp)
1898 18568 : CALL section_add_keyword(print_key, keyword)
1899 18568 : CALL keyword_release(keyword)
1900 : CALL keyword_create(keyword, __LOCATION__, name="STATE_LIST", &
1901 : description="Specifies a list of states for the NTO calculations.", &
1902 : usage="STATE_LIST {integer} {integer} .. {integer}", &
1903 18568 : n_var=-1, type_of_var=integer_t)
1904 18568 : CALL section_add_keyword(print_key, keyword)
1905 18568 : CALL keyword_release(keyword)
1906 : CALL keyword_create(keyword, __LOCATION__, name="CUBE_FILES", &
1907 : description="Print NTOs on Cube Files", &
1908 : usage="CUBE_FILES {logical}", repeats=.FALSE., n_var=1, &
1909 18568 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1910 18568 : CALL section_add_keyword(print_key, keyword)
1911 18568 : CALL keyword_release(keyword)
1912 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1913 : description="The stride (X,Y,Z) used to write the cube file "// &
1914 : "(larger values result in smaller cube files). Provide 3 numbers (for X,Y,Z) or"// &
1915 : " 1 number valid for all components.", &
1916 18568 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1917 18568 : CALL section_add_keyword(print_key, keyword)
1918 18568 : CALL keyword_release(keyword)
1919 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1920 : description="append the cube files when they already exist", &
1921 18568 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1922 18568 : CALL section_add_keyword(print_key, keyword)
1923 18568 : CALL keyword_release(keyword)
1924 18568 : CALL section_add_subsection(subsection, print_key)
1925 18568 : CALL section_release(print_key)
1926 :
1927 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MOS_MOLDEN", &
1928 : description="Write the NTO in Molden file format, for visualisation.", &
1929 18568 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MOS")
1930 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1931 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1932 : usage="NDIGITS {int}", &
1933 18568 : default_i_val=3)
1934 18568 : CALL section_add_keyword(print_key, keyword)
1935 18568 : CALL keyword_release(keyword)
1936 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1937 : description="Representation of Gaussian-type orbitals", &
1938 : default_i_val=gto_spherical, &
1939 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1940 : enum_desc=s2a( &
1941 : "Cartesian Gaussian orbitals. Use with caution", &
1942 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1943 18568 : enum_i_vals=[gto_cartesian, gto_spherical])
1944 18568 : CALL section_add_keyword(print_key, keyword)
1945 18568 : CALL keyword_release(keyword)
1946 18568 : CALL section_add_subsection(subsection, print_key)
1947 18568 : CALL section_release(print_key)
1948 :
1949 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="NAMD_PRINT", &
1950 : description="Controls the printout required for NAMD with NEWTONX.", &
1951 18568 : print_level=debug_print_level + 1, filename="CP2K_NEWTONX")
1952 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_VIRTUALS", &
1953 : description="Print occupied AND virtual molecular orbital coefficients", &
1954 18568 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1955 18568 : CALL section_add_keyword(print_key, keyword)
1956 18568 : CALL keyword_release(keyword)
1957 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_PHASES", &
1958 : description="Print phases of occupied and virtuals MOs.", &
1959 18568 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1960 18568 : CALL section_add_keyword(print_key, keyword)
1961 18568 : CALL keyword_release(keyword)
1962 : CALL keyword_create(keyword, __LOCATION__, name="SCALE_WITH_PHASES", &
1963 : description="Scale ES eigenvectors with phases of occupied and virtuals MOs.", &
1964 18568 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1965 18568 : CALL section_add_keyword(print_key, keyword)
1966 18568 : CALL keyword_release(keyword)
1967 18568 : CALL section_add_subsection(subsection, print_key)
1968 18568 : CALL section_release(print_key)
1969 :
1970 : !! SOC PRINT SECTION
1971 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="SOC_PRINT", &
1972 : description="Controls the printout of the tddfpt2_soc modul", &
1973 18568 : print_level=debug_print_level + 1, filename="SOC")
1974 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_eV", &
1975 : description="Will detrement if output in eVolt will be printef.", &
1976 18568 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1977 18568 : CALL section_add_keyword(print_key, keyword)
1978 18568 : CALL keyword_release(keyword)
1979 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_wn", &
1980 : description="Will detrement if output in wavenumbers will be printed.", &
1981 18568 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1982 18568 : CALL section_add_keyword(print_key, keyword)
1983 18568 : CALL keyword_release(keyword)
1984 : CALL keyword_create(keyword, __LOCATION__, name="SPLITTING", &
1985 : description="Will add the SOC-Splitting as additional output", &
1986 18568 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1987 18568 : CALL section_add_keyword(print_key, keyword)
1988 18568 : CALL keyword_release(keyword)
1989 : CALL keyword_create(keyword, __LOCATION__, name="SOME", &
1990 : description="Will add the SOC-Matrix as additional output in a different file", &
1991 18568 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1992 18568 : CALL section_add_keyword(print_key, keyword)
1993 18568 : CALL keyword_release(keyword)
1994 18568 : CALL section_add_subsection(subsection, print_key)
1995 18568 : CALL section_release(print_key)
1996 :
1997 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="FORCES", &
1998 : description="Controls the calculation and printing of excited state forces. "// &
1999 : "This needs a RUN_TYPE that includes force evaluation, e.g. ENERGY_FORCE", &
2000 18568 : print_level=debug_print_level, filename="TDFORCE")
2001 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2002 : description="Specifies a list of states for the force calculations.", &
2003 : usage="LIST {integer} {integer} .. {integer}", repeats=.TRUE., &
2004 18568 : n_var=-1, type_of_var=integer_t)
2005 18568 : CALL section_add_keyword(print_key, keyword)
2006 18568 : CALL keyword_release(keyword)
2007 : CALL keyword_create(keyword, __LOCATION__, name="THRESHOLD", &
2008 : description="Threshold for oszillator strength to screen states.", &
2009 : usage="Threshold 0.01", &
2010 : n_var=1, &
2011 : type_of_var=real_t, &
2012 18568 : default_r_val=0.0_dp)
2013 18568 : CALL section_add_keyword(print_key, keyword)
2014 18568 : CALL keyword_release(keyword)
2015 18568 : CALL section_add_subsection(subsection, print_key)
2016 18568 : CALL section_release(print_key)
2017 :
2018 18568 : CALL section_add_subsection(section, subsection)
2019 18568 : CALL section_release(subsection)
2020 :
2021 18568 : END SUBROUTINE create_tddfpt2_section
2022 :
2023 : ! **************************************************************************************************
2024 : !> \brief creates the stda input section (simplified Tamm Dancoff Approximation)
2025 : !> \param section the section to create
2026 : ! **************************************************************************************************
2027 18568 : SUBROUTINE create_stda_section(section)
2028 : TYPE(section_type), POINTER :: section
2029 :
2030 : TYPE(keyword_type), POINTER :: keyword
2031 :
2032 18568 : CPASSERT(.NOT. ASSOCIATED(section))
2033 : CALL section_create(section, __LOCATION__, name="sTDA", &
2034 : description="parameters needed and setup for sTDA calculations", &
2035 18568 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
2036 18568 : NULLIFY (keyword)
2037 :
2038 : CALL keyword_create(keyword, __LOCATION__, name="FRACTION", &
2039 : variants=["HFX_FRACTION"], &
2040 : description="The fraction of TB Hartree-Fock exchange to use in the Kernel. "// &
2041 : "0.0 implies no HFX part is used in the kernel. ", &
2042 37136 : usage="FRACTION 0.0", default_r_val=0.0_dp)
2043 18568 : CALL section_add_keyword(section, keyword)
2044 18568 : CALL keyword_release(keyword)
2045 :
2046 : ! even if scaling parameter for exchange FRACTION (see above) is zero, the semi-empirical electron repulsion
2047 : ! operator for exchange is not, so that a keyword is required to switch off sTDA exchange (if wanted)
2048 : CALL keyword_create(keyword, __LOCATION__, name="DO_EXCHANGE", &
2049 : description="Explicitly including or switching off sTDA exchange", &
2050 18568 : usage="DO_EXCHANGE", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
2051 18568 : CALL section_add_keyword(section, keyword)
2052 18568 : CALL keyword_release(keyword)
2053 :
2054 : CALL keyword_create(keyword, __LOCATION__, name="DO_EWALD", &
2055 : description="Use Ewald type method for Coulomb interaction", &
2056 18568 : usage="DO_EWALD", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2057 18568 : CALL section_add_keyword(section, keyword)
2058 18568 : CALL keyword_release(keyword)
2059 :
2060 : CALL keyword_create(keyword, __LOCATION__, name="EPS_TD_FILTER", &
2061 : description="Threshold for filtering the transition density matrix", &
2062 18568 : usage="EPS_TD_FILTER epsf", default_r_val=1.e-10_dp)
2063 18568 : CALL section_add_keyword(section, keyword)
2064 18568 : CALL keyword_release(keyword)
2065 :
2066 : CALL keyword_create(keyword, __LOCATION__, name="MATAGA_NISHIMOTO_CEXP", &
2067 : description="Exponent used in Mataga-Nishimoto formula for Coulomb (alpha). "// &
2068 : "Default value is method dependent!", &
2069 18568 : usage="MATAGA_NISHIMOTO_CEXP cexp", default_r_val=-99.0_dp)
2070 18568 : CALL section_add_keyword(section, keyword)
2071 18568 : CALL keyword_release(keyword)
2072 :
2073 : CALL keyword_create(keyword, __LOCATION__, name="MATAGA_NISHIMOTO_XEXP", &
2074 : description="Exponent used in Mataga-Nishimoto formula for Exchange (beta). "// &
2075 : "Default value is method dependent!", &
2076 18568 : usage="MATAGA_NISHIMOTO_XEXP xexp", default_r_val=-99.0_dp)
2077 18568 : CALL section_add_keyword(section, keyword)
2078 18568 : CALL keyword_release(keyword)
2079 :
2080 : CALL keyword_create(keyword, __LOCATION__, name="COULOMB_SR_CUT", &
2081 : description="Maximum range of short range part of Coulomb interaction.", &
2082 18568 : usage="COULOMB_SR_CUT rcut", default_r_val=20.0_dp)
2083 18568 : CALL section_add_keyword(section, keyword)
2084 18568 : CALL keyword_release(keyword)
2085 :
2086 : CALL keyword_create(keyword, __LOCATION__, name="COULOMB_SR_EPS", &
2087 : description="Threshold for short range part of Coulomb interaction.", &
2088 18568 : usage="COULOMB_SR_EPS sreps", default_r_val=1.e-03_dp)
2089 18568 : CALL section_add_keyword(section, keyword)
2090 18568 : CALL keyword_release(keyword)
2091 :
2092 18568 : END SUBROUTINE create_stda_section
2093 :
2094 : ! **************************************************************************************************
2095 : !> \brief creates the RES input section (Reduced Excitation Space)
2096 : !> \param section the section to create
2097 : ! **************************************************************************************************
2098 18568 : SUBROUTINE create_res_section(section)
2099 : TYPE(section_type), POINTER :: section
2100 :
2101 : TYPE(keyword_type), POINTER :: keyword
2102 :
2103 18568 : CPASSERT(.NOT. ASSOCIATED(section))
2104 : CALL section_create(section, __LOCATION__, name="REDUCED_EXCITATION_SPACE", &
2105 : description="Sets up a restricted (reduced) excitation space for TDDFT", &
2106 18568 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
2107 :
2108 18568 : NULLIFY (keyword)
2109 : CALL keyword_create(keyword, __LOCATION__, &
2110 : name="_SECTION_PARAMETERS_", &
2111 : description="Controls the activation of RES calculation.", &
2112 : default_l_val=.FALSE., &
2113 18568 : lone_keyword_l_val=.TRUE.)
2114 18568 : CALL section_add_keyword(section, keyword)
2115 18568 : CALL keyword_release(keyword)
2116 :
2117 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_WINDOW", &
2118 : description="Upper and lower cutoffs [eV] for orbitals to be included for excitations. ", &
2119 : usage="ENERGY_WINDOW -5.0 0.0", default_r_vals=[-1.0E10_dp, 1.0E10_dp], &
2120 18568 : type_of_var=real_t, unit_str="eV")
2121 18568 : CALL section_add_keyword(section, keyword)
2122 18568 : CALL keyword_release(keyword)
2123 :
2124 : CALL keyword_create(keyword, __LOCATION__, name="UPPER_ENERGY_CUTOFF", &
2125 : description="Upper energy cutoff for orbitals to be included in excitations.", &
2126 : usage="UPPER_ENERGY_CUTOFF -5.0", default_r_val=1.0E10_dp, &
2127 18568 : type_of_var=real_t, unit_str="eV")
2128 18568 : CALL section_add_keyword(section, keyword)
2129 18568 : CALL keyword_release(keyword)
2130 :
2131 : CALL keyword_create(keyword, __LOCATION__, name="LOWER_ENERGY_CUTOFF", &
2132 : description="Lower energy cutoff for orbitals to be included in excitations.", &
2133 : usage="LOWER_ENERGY_CUTOFF -5.0", default_r_val=-1.0E10_dp, &
2134 18568 : type_of_var=real_t, unit_str="eV")
2135 18568 : CALL section_add_keyword(section, keyword)
2136 18568 : CALL keyword_release(keyword)
2137 :
2138 : CALL keyword_create(keyword, __LOCATION__, name="MOLECULE_LIST", &
2139 : description="Indices of molecules to be excited. "// &
2140 : "This implies the calculation of molecular states through orbital location "// &
2141 : "and subspace diagonalization.", &
2142 : usage="MOLECULE_LIST {integer} {integer} .. {integer} ", &
2143 18568 : n_var=-1, type_of_var=integer_t, repeats=.FALSE.)
2144 18568 : CALL section_add_keyword(section, keyword)
2145 18568 : CALL keyword_release(keyword)
2146 :
2147 18568 : END SUBROUTINE create_res_section
2148 :
2149 : ! **************************************************************************************************
2150 : !> \brief creates an input section for electronic band structure calculations
2151 : !> \param section section to create
2152 : !> \par History
2153 : !> * 07.2023 created [Jan Wilhelm]
2154 : ! **************************************************************************************************
2155 9284 : SUBROUTINE create_bandstructure_section(section)
2156 : TYPE(section_type), POINTER :: section
2157 :
2158 : TYPE(keyword_type), POINTER :: keyword
2159 : TYPE(section_type), POINTER :: subsection
2160 :
2161 9284 : CPASSERT(.NOT. ASSOCIATED(section))
2162 : CALL section_create(section, __LOCATION__, name="BANDSTRUCTURE", &
2163 : description="Parameters needed to set up a calculation for "// &
2164 : "electronic level energies of molecules and the electronic band "// &
2165 : "structure of materials from post-SCF schemes (GW, perturbative "// &
2166 : "spin-orbit coupling). Also, the density of states (DOS), "// &
2167 : "projected density of states (PDOS), local density of states (LDOS), "// &
2168 : "local valence band maximum (LVBM), local conduction band minimum "// &
2169 : "(LCBM) and local band gap can be calculated. Please note that "// &
2170 : "all methods in this section start from a Gamma-only DFT SCF. "// &
2171 : "You need to make sure that the cell chosen in the DFT SCF is "// &
2172 : "converged in the cell size. Band structures are computed "// &
2173 : "for the primitive cell (i.e. the smallest possible unit cell of "// &
2174 : "the input structure which is detected automatically). Moreover, "// &
2175 : "spin-orbit coupling (SOC) on eigenvalues and band structures is "// &
2176 : "available using Hartwigsen-Goedecker-Hutter "// &
2177 : "pseudopotentials.", &
2178 9284 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
2179 :
2180 9284 : NULLIFY (keyword, subsection)
2181 : CALL keyword_create(keyword, __LOCATION__, &
2182 : name="_SECTION_PARAMETERS_", &
2183 : description="Controls the activation of the band structure calculation.", &
2184 : default_l_val=.FALSE., &
2185 9284 : lone_keyword_l_val=.TRUE.)
2186 9284 : CALL section_add_keyword(section, keyword)
2187 9284 : CALL keyword_release(keyword)
2188 :
2189 : ! here we generate a subsection for getting a k-point path for the bandstructure
2190 9284 : CALL create_kpoint_set_section(subsection, "BANDSTRUCTURE_PATH")
2191 9284 : CALL section_add_subsection(section, subsection)
2192 9284 : CALL section_release(subsection)
2193 :
2194 9284 : CALL create_gw_section(subsection)
2195 9284 : CALL section_add_subsection(section, subsection)
2196 9284 : CALL section_release(subsection)
2197 :
2198 9284 : CALL create_soc_section(subsection)
2199 9284 : CALL section_add_subsection(section, subsection)
2200 9284 : CALL section_release(subsection)
2201 :
2202 9284 : CALL create_dos_section(subsection)
2203 9284 : CALL section_add_subsection(section, subsection)
2204 9284 : CALL section_release(subsection)
2205 :
2206 9284 : END SUBROUTINE create_bandstructure_section
2207 :
2208 : ! **************************************************************************************************
2209 : !> \brief creates an input section for a GW calculation for the electronic band structure
2210 : !> \param section section to create
2211 : !> \par History
2212 : !> * 07.2023 created [Jan Wilhelm]
2213 : ! **************************************************************************************************
2214 9284 : SUBROUTINE create_gw_section(section)
2215 : TYPE(section_type), POINTER :: section
2216 :
2217 : TYPE(keyword_type), POINTER :: keyword
2218 : TYPE(section_type), POINTER :: print_key, subsection
2219 :
2220 9284 : CPASSERT(.NOT. ASSOCIATED(section))
2221 : CALL section_create(section, __LOCATION__, name="GW", &
2222 : description="Parameters needed to set up a GW calculation for "// &
2223 : "electronic level energies $\varepsilon_{n\mathbf{k}}^{G_0W_0}$ "// &
2224 : "of molecules and the band structure of materials: "// &
2225 : "$\varepsilon_{n\mathbf{k}}^{G_0W_0}= "// &
2226 : "\varepsilon_{n\mathbf{k}}^\text{DFT}+\Sigma_{n\mathbf{k}} "// &
2227 : "-v^\text{xc}_{n\mathbf{k}}$. "// &
2228 : "For the GW algorithm for molecules, see "// &
2229 : "<https://doi.org/10.1021/acs.jctc.0c01282>. "// &
2230 : "For 2D materials, see <https://doi.org/10.1021/acs.jctc.3c01230>.", &
2231 9284 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
2232 :
2233 9284 : NULLIFY (keyword)
2234 : CALL keyword_create(keyword, __LOCATION__, &
2235 : name="_SECTION_PARAMETERS_", &
2236 : description="Controls the activation of the GW calculation.", &
2237 : default_l_val=.FALSE., &
2238 9284 : lone_keyword_l_val=.TRUE.)
2239 9284 : CALL section_add_keyword(section, keyword)
2240 9284 : CALL keyword_release(keyword)
2241 :
2242 : CALL keyword_create(keyword, __LOCATION__, name="NUM_TIME_FREQ_POINTS", &
2243 : description="Number of discrete points for the imaginary-time "// &
2244 : "grid and the imaginary-frequency grid. The more points, the more "// &
2245 : "precise is the calculation. Typically, 10 points are good "// &
2246 : "for 0.1 eV precision of band structures and molecular energy "// &
2247 : "levels, 20 points for 0.03 eV precision, "// &
2248 : "and 30 points for 0.01 eV precision, see Table I in "// &
2249 : "<https://doi.org/10.1021/acs.jctc.0c01282>. GW computation time "// &
2250 : "increases linearly with `NUM_TIME_FREQ_POINTS`.", &
2251 : usage="NUM_TIME_FREQ_POINTS 30", &
2252 9284 : default_i_val=30)
2253 9284 : CALL section_add_keyword(section, keyword)
2254 9284 : CALL keyword_release(keyword)
2255 :
2256 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
2257 : description="Determines a threshold for the DBCSR based sparse "// &
2258 : "multiplications. Normally, `EPS_FILTER` determines accuracy "// &
2259 : "and timing of low-scaling GW calculations. (Lower filter means "// &
2260 : "higher numerical precision, but higher computational cost.)", &
2261 : usage="EPS_FILTER 1.0E-6", &
2262 9284 : default_r_val=1.0E-8_dp)
2263 9284 : CALL section_add_keyword(section, keyword)
2264 9284 : CALL keyword_release(keyword)
2265 :
2266 : CALL keyword_create(keyword, __LOCATION__, name="REGULARIZATION_MINIMAX", &
2267 : description="Parameter to regularize the Fourier transformation with minimax grids. "// &
2268 : "In case the parameter 0.0 is chosen, no regularization is performed.", &
2269 : usage="REGULARIZATION_MINIMAX 1.0E-4", &
2270 9284 : default_r_val=-1.0_dp)
2271 9284 : CALL section_add_keyword(section, keyword)
2272 9284 : CALL keyword_release(keyword)
2273 :
2274 : CALL keyword_create(keyword, __LOCATION__, name="REGULARIZATION_RI", &
2275 : description="Parameter for RI regularization, setting a negative "// &
2276 : "value triggers the default value. Affects RI basis set convergence "// &
2277 : "but in any case large RI basis will give RI basis set convergence.", &
2278 : usage="REGULARIZATION_RI 1.0E-4", &
2279 9284 : default_r_val=-1.0_dp)
2280 9284 : CALL section_add_keyword(section, keyword)
2281 9284 : CALL keyword_release(keyword)
2282 :
2283 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS_RI", &
2284 : description="The cutoff radius (in Angstrom) for the truncated "// &
2285 : "Coulomb operator. The larger the cutoff radius, the faster "// &
2286 : "converges the resolution of the identity (RI) with respect to the "// &
2287 : "RI basis set size. Larger cutoff radius means higher computational "// &
2288 : "cost.", &
2289 : usage="CUTOFF_RADIUS_RI 3.0", &
2290 : default_r_val=cp_unit_to_cp2k(value=3.0_dp, unit_str="angstrom"), &
2291 9284 : type_of_var=real_t, unit_str="angstrom")
2292 9284 : CALL section_add_keyword(section, keyword)
2293 9284 : CALL keyword_release(keyword)
2294 :
2295 : CALL keyword_create(keyword, __LOCATION__, name="MEMORY_PER_PROC", &
2296 : description="Specify the available memory per MPI process. Set "// &
2297 : "`MEMORY_PER_PROC` as accurately as possible for good performance. If "// &
2298 : "`MEMORY_PER_PROC` is set lower as the actually available "// &
2299 : "memory per MPI process, the performance will be "// &
2300 : "bad; if `MEMORY_PER_PROC` is set higher as the actually "// &
2301 : "available memory per MPI process, the program might run out of "// &
2302 : "memory. You can calculate `MEMORY_PER_PROC` as follows: "// &
2303 : "Get the memory per node on your machine, mem_per_node "// &
2304 : "(for example, from a supercomputer website, typically between "// &
2305 : "100 GB and 2 TB), get the number of "// &
2306 : "MPI processes per node, n_MPI_proc_per_node"// &
2307 : " (for example from your run-script; if you "// &
2308 : "use slurm, the number behind '--ntasks-per-node' is the number "// &
2309 : "of MPI processes per node). Then calculate "// &
2310 : "`MEMORY_PER_PROC` = mem_per_node / n_MPI_proc_per_node "// &
2311 : "(typically between 2 GB and 50 GB). Unit of keyword: Gigabyte (GB).", &
2312 : usage="MEMORY_PER_PROC 16", &
2313 9284 : default_r_val=2.0_dp)
2314 9284 : CALL section_add_keyword(section, keyword)
2315 9284 : CALL keyword_release(keyword)
2316 :
2317 : CALL keyword_create(keyword, __LOCATION__, name="APPROX_KP_EXTRAPOL", &
2318 : description="If true, use only a 4x4 kpoint mesh for frequency "// &
2319 : "points $\omega_j, j \ge 2$ (instead of a 4x4 and 6x6 k-point mesh). "// &
2320 : "The k-point extrapolation of $W_{PQ}(i\omega_j,\mathbf{q})$ "// &
2321 : "is done approximately from $W_{PQ}(i\omega_1,\mathbf{q})$.", &
2322 : usage="APPROX_KP_EXTRAPOL", &
2323 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2324 9284 : CALL section_add_keyword(section, keyword)
2325 9284 : CALL keyword_release(keyword)
2326 :
2327 : CALL keyword_create(keyword, __LOCATION__, name="SIZE_LATTICE_SUM", &
2328 : description="Parameter determines how many neighbor cells $\mathbf{R}$ "// &
2329 : "are used for computing "// &
2330 : "$V_{PQ}(\mathbf{k}) = "// &
2331 : "\sum_{\mathbf{R}} e^{i\mathbf{k}\cdot\mathbf{R}}\,\langle P, "// &
2332 : "\text{cell}{=}\mathbf{0}|1/r|Q,\text{cell}{=}\mathbf{R}\rangle$. "// &
2333 : "Normally, parameter does not need to be touched.", &
2334 : usage="SIZE_LATTICE_SUM 4", &
2335 9284 : default_i_val=3)
2336 9284 : CALL section_add_keyword(section, keyword)
2337 9284 : CALL keyword_release(keyword)
2338 :
2339 : CALL keyword_create( &
2340 : keyword, __LOCATION__, name="KPOINTS_W", &
2341 : description="Monkhorst-Pack k-point mesh of size N_x, N_y, N_z for calculating "// &
2342 : "$W_{PQ}^\mathbf{R}=\int_\text{BZ}\frac{d\mathbf{k}}{\Omega_\text{BZ}}\, "// &
2343 : "e^{-i\mathbf{k}\cdot\mathbf{R}}\,W_{PQ}(\mathbf{k})$. "// &
2344 : "For non-periodic directions α, choose N_α = 1. "// &
2345 : "Automatic choice of the k-point mesh for negative "// &
2346 : "values, i.e. KPOINTS_W -1 -1 -1. "// &
2347 : "K-point extrapolation of W is automatically switched on.", &
2348 : usage="KPOINTS_W N_x N_y N_z", &
2349 9284 : n_var=3, type_of_var=integer_t, default_i_vals=[-1, -1, -1])
2350 9284 : CALL section_add_keyword(section, keyword)
2351 9284 : CALL keyword_release(keyword)
2352 :
2353 : CALL keyword_create(keyword, __LOCATION__, name="HEDIN_SHIFT", &
2354 : description="If true, use Hedin's shift in G0W0, evGW and evGW0. "// &
2355 : "Details see in Li et al. JCTC 18, 7570 "// &
2356 : "(2022), Figure 1. G0W0 with Hedin's shift should give "// &
2357 : "similar GW eigenvalues as evGW0; at a lower "// &
2358 : "computational cost.", &
2359 : usage="HEDIN_SHIFT", &
2360 : default_l_val=.FALSE., &
2361 9284 : lone_keyword_l_val=.TRUE.)
2362 9284 : CALL section_add_keyword(section, keyword)
2363 9284 : CALL keyword_release(keyword)
2364 :
2365 : CALL keyword_create(keyword, __LOCATION__, name="FREQ_MAX_FIT", &
2366 : description="For analytic continuation, a fit on Σ(iω) is performed. "// &
2367 : "This fit is then evaluated at a real frequency, Σ(ω), which is used "// &
2368 : "in the quasiparticle equation "// &
2369 : "$\varepsilon_{n\mathbf{k}}^{G_0W_0}= "// &
2370 : "\varepsilon_{n\mathbf{k}}^\text{DFT}+\Sigma_{n\mathbf{k}} "// &
2371 : "-v^\text{xc}_{n\mathbf{k}}$. The keyword FREQ_MAX_FIT "// &
2372 : "determines fitting range for the self-energy Σ(iω) on "// &
2373 : "imaginary axis: i*[0, ω_max] for empty orbitals/bands, i*[-ω_max,0] "// &
2374 : "for occ orbitals. A smaller ω_max might lead to better numerical "// &
2375 : "stability (i.e., if you observe clearly wrong GW eigenvalues/bands "// &
2376 : "around HOMO/LUMO, decreasing ω_max might fix this issue). "// &
2377 : "A small benchmark of ω_max is contained in Fig. 5 of "// &
2378 : "J. Wilhelm et al., JCTC 12, 3623-3635 (2016). "// &
2379 : "Note that we used ω_max = 1 Ha = 27.211 eV in the benchmark "// &
2380 : "M. Azizi et al., PRB 109, 245101 (2024).", &
2381 : unit_str="eV", &
2382 : usage="FREQ_MAX_FIT 20.0", &
2383 9284 : default_r_val=cp_unit_to_cp2k(value=10.0_dp, unit_str="eV"))
2384 9284 : CALL section_add_keyword(section, keyword)
2385 9284 : CALL keyword_release(keyword)
2386 :
2387 9284 : NULLIFY (subsection, print_key)
2388 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
2389 : description="Printing of GW restarts.", &
2390 9284 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
2391 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
2392 : description="Controls the printing of restart files "// &
2393 : "for χ, W, Σ.", &
2394 : filename="", print_level=low_print_level, &
2395 9284 : common_iter_levels=3)
2396 9284 : CALL section_add_subsection(subsection, print_key)
2397 9284 : CALL section_release(print_key)
2398 :
2399 9284 : CALL section_add_subsection(section, subsection)
2400 9284 : CALL section_release(subsection)
2401 :
2402 9284 : END SUBROUTINE create_gw_section
2403 :
2404 : ! **************************************************************************************************
2405 : !> \brief creates an input section for calculation SOC for the electronic band structure
2406 : !> \param section section to create
2407 : !> \par History
2408 : !> * 09.2023 created [Jan Wilhelm]
2409 : ! **************************************************************************************************
2410 9284 : SUBROUTINE create_soc_section(section)
2411 : TYPE(section_type), POINTER :: section
2412 :
2413 : TYPE(keyword_type), POINTER :: keyword
2414 :
2415 9284 : CPASSERT(.NOT. ASSOCIATED(section))
2416 : CALL section_create(section, __LOCATION__, name="SOC", &
2417 : description="Switch on or off spin-orbit coupling. Use SOC "// &
2418 : "parameters from non-local pseudopotentials as given in "// &
2419 : "Hartwigsen, Goedecker, Hutter, Eq.(18), (19), "// &
2420 : "<https://doi.org/10.1103/PhysRevB.58.3641>, "// &
2421 : "$V_{\mu\nu}^{\mathrm{SOC}, (\alpha)} = "// &
2422 : "(\hbar/2) \langle \phi_\mu | \sum_l \Delta "// &
2423 : "V_l^\mathrm{SO}(\mathbf{r},\mathbf{r}') "// &
2424 : "L^{(\alpha)} | \phi_\nu \rangle, "// &
2425 : "\alpha = x, y, z$.", &
2426 9284 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
2427 :
2428 9284 : NULLIFY (keyword)
2429 : CALL keyword_create(keyword, __LOCATION__, &
2430 : name="_SECTION_PARAMETERS_", &
2431 : description="Controls the activation of the SOC calculation.", &
2432 : default_l_val=.FALSE., &
2433 9284 : lone_keyword_l_val=.TRUE.)
2434 9284 : CALL section_add_keyword(section, keyword)
2435 9284 : CALL keyword_release(keyword)
2436 :
2437 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_WINDOW", &
2438 : description="Apply SOC only for states with eigenvalues in the "// &
2439 : "interval $[\varepsilon_\mathrm{VBM}-E_\mathrm{window}/2, "// &
2440 : "\varepsilon_\mathrm{CBM}+E_\mathrm{window}/2]$. Might be necessary "// &
2441 : "to use for large systems to prevent numerical instabilities.", &
2442 : usage="ENERGY_WINDOW 5.0", &
2443 : default_r_val=cp_unit_to_cp2k(value=40.0_dp, unit_str="eV"), &
2444 9284 : unit_str="eV")
2445 9284 : CALL section_add_keyword(section, keyword)
2446 9284 : CALL keyword_release(keyword)
2447 :
2448 9284 : END SUBROUTINE create_soc_section
2449 :
2450 : ! **************************************************************************************************
2451 : !> \brief input section for computing the density of states and the projected density of states
2452 : !> \param section section to create
2453 : !> \par History
2454 : !> * 09.2023 created [Jan Wilhelm]
2455 : ! **************************************************************************************************
2456 9284 : SUBROUTINE create_dos_section(section)
2457 : TYPE(section_type), POINTER :: section
2458 :
2459 : TYPE(keyword_type), POINTER :: keyword
2460 : TYPE(section_type), POINTER :: subsection
2461 :
2462 9284 : CPASSERT(.NOT. ASSOCIATED(section))
2463 : CALL section_create(section, __LOCATION__, name="DOS", &
2464 : description="Parameters needed to calculate the density of states "// &
2465 : "(DOS) and the projected density of states (PDOS).", &
2466 9284 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
2467 :
2468 9284 : NULLIFY (keyword)
2469 : CALL keyword_create(keyword, __LOCATION__, &
2470 : name="_SECTION_PARAMETERS_", &
2471 : description="Controls the activation of the DOS calculation.", &
2472 : default_l_val=.FALSE., &
2473 9284 : lone_keyword_l_val=.TRUE.)
2474 9284 : CALL section_add_keyword(section, keyword)
2475 9284 : CALL keyword_release(keyword)
2476 :
2477 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_WINDOW", &
2478 : description="Print DOS and PDOS in the energy window "// &
2479 : "$[\varepsilon_\mathrm{VBM}-E_\mathrm{window}/2, "// &
2480 : "\varepsilon_\mathrm{CBM}+E_\mathrm{window}/2]$,"// &
2481 : " where VBM is the valence "// &
2482 : "band maximum (or highest occupied molecular orbital, HOMO, for "// &
2483 : "molecules) and CBM the conduction band minimum (or lowest "// &
2484 : "unoccupied molecular orbital, LUMO, for molecules).", &
2485 : usage="ENERGY_WINDOW 5.0", &
2486 : default_r_val=cp_unit_to_cp2k(value=10.0_dp, unit_str="eV"), &
2487 9284 : unit_str="eV")
2488 9284 : CALL section_add_keyword(section, keyword)
2489 9284 : CALL keyword_release(keyword)
2490 :
2491 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_STEP", &
2492 : description="Resolution of the energy E when computing the $\rho(E)$.", &
2493 : usage="ENERGY_STEP 0.01", &
2494 : default_r_val=cp_unit_to_cp2k(value=0.01_dp, unit_str="eV"), &
2495 9284 : unit_str="eV")
2496 9284 : CALL section_add_keyword(section, keyword)
2497 9284 : CALL keyword_release(keyword)
2498 :
2499 : CALL keyword_create(keyword, __LOCATION__, name="BROADENING", &
2500 : description="Broadening α in Gaussians used in the DOS; "// &
2501 : "$\rho(E) = \sum_n \exp(((E-\varepsilon_n)/\alpha)^2)/("// &
2502 : " \sqrt{2\pi} \alpha)$.", &
2503 : usage="BROADENING 0.01", &
2504 : default_r_val=cp_unit_to_cp2k(value=0.01_dp, unit_str="eV"), &
2505 9284 : unit_str="eV")
2506 9284 : CALL section_add_keyword(section, keyword)
2507 9284 : CALL keyword_release(keyword)
2508 :
2509 : CALL keyword_create( &
2510 : keyword, __LOCATION__, name="KPOINTS", &
2511 : description="Monkhorst-Pack k-point mesh of size N_x, N_y, N_z for calculating "// &
2512 : "the density of states (DOS). In GW, the KPOINT_DOS mesh is thus used as k-point "// &
2513 : "mesh for the self-energy. For non-periodic directions α, choose N_α = 1. "// &
2514 : "Automatic choice of the k-point mesh for negative "// &
2515 : "values, i.e. KPOINTS_DOS -1 -1 -1 (automatic choice: N_α = 1 in non-periodic "// &
2516 : "direction, 8 k-points in periodic direction). If you like to compute a "// &
2517 : "band structure along a k-path, you can specify the k-path in "// &
2518 : "&KPOINT_SET.", &
2519 : usage="KPOINTS N_x N_y N_z", &
2520 9284 : n_var=3, type_of_var=integer_t, default_i_vals=[-1, -1, -1])
2521 9284 : CALL section_add_keyword(section, keyword)
2522 9284 : CALL keyword_release(keyword)
2523 :
2524 9284 : NULLIFY (subsection)
2525 9284 : CALL create_ldos_section(subsection)
2526 9284 : CALL section_add_subsection(section, subsection)
2527 9284 : CALL section_release(subsection)
2528 :
2529 9284 : END SUBROUTINE create_dos_section
2530 :
2531 : ! **************************************************************************************************
2532 : !> \brief ...
2533 : !> \param section ...
2534 : ! **************************************************************************************************
2535 9284 : SUBROUTINE create_ldos_section(section)
2536 : TYPE(section_type), POINTER :: section
2537 :
2538 : TYPE(keyword_type), POINTER :: keyword
2539 :
2540 9284 : CPASSERT(.NOT. ASSOCIATED(section))
2541 : CALL section_create(section, __LOCATION__, name="LDOS", &
2542 : description="Parameters needed to calculate the local density "// &
2543 : "of states (LDOS). "// &
2544 : "The LDOS is computed as $\rho(\mathbf{r},E) = "// &
2545 : "\sum\limits_{n,\mathbf{k}}"// &
2546 : " |\psi_{n\mathbf{k}}(r)|^2\, w_\mathbf{k}\, g(E-\varepsilon_{n\mathbf{k}})$ "// &
2547 : "using the Gaussian weight function "// &
2548 : "$g(x) = \exp(x^2/\alpha^2)/(\sqrt{2\pi}\alpha)$, $\alpha$ is the broadening "// &
2549 : "from the &DOS section, and the k-point weight "// &
2550 : "$w_\mathbf{k}$. The k-mesh is taken from the &DOS section.", &
2551 9284 : n_keywords=2, repeats=.FALSE.)
2552 :
2553 9284 : NULLIFY (keyword)
2554 : CALL keyword_create(keyword, __LOCATION__, &
2555 : name="_SECTION_PARAMETERS_", &
2556 : description="Activates the local VBM CBM gap calculation.", &
2557 : default_l_val=.FALSE., &
2558 9284 : lone_keyword_l_val=.TRUE.)
2559 9284 : CALL section_add_keyword(section, keyword)
2560 9284 : CALL keyword_release(keyword)
2561 :
2562 : CALL keyword_create(keyword, __LOCATION__, name="INTEGRATION", &
2563 : description="Defines whether the LDOS is integrated along a "// &
2564 : "coordinate. As an example, for INTEGRATION Z, the LDOS "// &
2565 : "$\rho(x,y,E) = \int dz\, \rho(x,y,z,E)$ is computed.", &
2566 : usage="INTEGRATION Z", &
2567 : enum_c_vals=s2a("X", "Y", "Z", "NONE"), &
2568 : enum_i_vals=[int_ldos_x, int_ldos_y, int_ldos_z, int_ldos_none], &
2569 : enum_desc=s2a("Integrate over x coordinate (not yet implemented).", &
2570 : "Integrate over y coordinate (not yet implemented).", &
2571 : "Integrate over z coordinate.", &
2572 : "No integration, print cube file as function "// &
2573 : "of x,y,z (not yet implemented)."), &
2574 9284 : default_i_val=int_ldos_z)
2575 9284 : CALL section_add_keyword(section, keyword)
2576 9284 : CALL keyword_release(keyword)
2577 :
2578 : CALL keyword_create( &
2579 : keyword, __LOCATION__, name="BIN_MESH", &
2580 : description="Mesh of size n x m for binning the space coordinates x and y of "// &
2581 : "the LDOS $\rho(x,y,E)$. If -1, no binning is performed and the "// &
2582 : "fine x, y resolution of the electron density from SCF is used.", &
2583 : usage="BIN_MESH n m", &
2584 9284 : n_var=2, type_of_var=integer_t, default_i_vals=[10, 10])
2585 9284 : CALL section_add_keyword(section, keyword)
2586 9284 : CALL keyword_release(keyword)
2587 :
2588 9284 : END SUBROUTINE create_ldos_section
2589 :
2590 : ! **************************************************************************************************
2591 : !> \brief creates an input section for a tip scan calculation
2592 : !> \param section section to create
2593 : !> \par History
2594 : !> * 04.2021 created [JGH]
2595 : ! **************************************************************************************************
2596 9284 : SUBROUTINE create_tipscan_section(section)
2597 : TYPE(section_type), POINTER :: section
2598 :
2599 : TYPE(keyword_type), POINTER :: keyword
2600 :
2601 9284 : CPASSERT(.NOT. ASSOCIATED(section))
2602 : CALL section_create(section, __LOCATION__, name="TIP_SCAN", &
2603 : description="Parameters needed to set up a Tip Scan. "// &
2604 : "Needs external definition of tip induced field.", &
2605 9284 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
2606 :
2607 9284 : NULLIFY (keyword)
2608 :
2609 : CALL keyword_create(keyword, __LOCATION__, &
2610 : name="_SECTION_PARAMETERS_", &
2611 : description="Controls the activation of the Tip Scan procedure", &
2612 : default_l_val=.FALSE., &
2613 9284 : lone_keyword_l_val=.TRUE.)
2614 9284 : CALL section_add_keyword(section, keyword)
2615 9284 : CALL keyword_release(keyword)
2616 :
2617 : CALL keyword_create(keyword, __LOCATION__, name="SCAN_DIRECTION", &
2618 : description="Defines scan direction and scan type(line, plane).", &
2619 : usage="SCAN_DIRECTION XY", &
2620 : enum_c_vals=s2a("X", "Y", "Z", "XY", "XZ", "YZ", "XYZ"), &
2621 : enum_i_vals=[scan_x, scan_y, scan_z, scan_xy, scan_xz, scan_yz, scan_xyz], &
2622 9284 : default_i_val=scan_xy)
2623 9284 : CALL section_add_keyword(section, keyword)
2624 9284 : CALL keyword_release(keyword)
2625 :
2626 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT", &
2627 : description="The reference point to define the absolute position of the scan. ", &
2628 : usage="REFERENCE_POINT 0.0 0.0 1.0", &
2629 : n_var=3, default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp], type_of_var=real_t, &
2630 9284 : unit_str="angstrom")
2631 9284 : CALL section_add_keyword(section, keyword)
2632 9284 : CALL keyword_release(keyword)
2633 :
2634 : CALL keyword_create(keyword, __LOCATION__, name="SCAN_POINTS", &
2635 : description="Number of points calculated for each scan direction.", &
2636 : usage="SCAN_POINTS 20 20", &
2637 9284 : n_var=-1, type_of_var=integer_t)
2638 9284 : CALL section_add_keyword(section, keyword)
2639 9284 : CALL keyword_release(keyword)
2640 :
2641 : CALL keyword_create(keyword, __LOCATION__, name="SCAN_STEP", &
2642 : description="Step size for each scan direction.", &
2643 : usage="SCAN_STEP 0.01 0.01", &
2644 9284 : n_var=-1, type_of_var=real_t, unit_str="angstrom")
2645 9284 : CALL section_add_keyword(section, keyword)
2646 9284 : CALL keyword_release(keyword)
2647 :
2648 : CALL keyword_create(keyword, __LOCATION__, name="TIP_FILENAME", &
2649 : description="Filename of tip potential defined in cube file format.", &
2650 : usage="TIP_FILENAME <filename>", &
2651 9284 : type_of_var=lchar_t)
2652 9284 : CALL section_add_keyword(section, keyword)
2653 9284 : CALL keyword_release(keyword)
2654 :
2655 9284 : END SUBROUTINE create_tipscan_section
2656 :
2657 : END MODULE input_cp2k_properties_dft
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