Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief function that build the dft section of the input
10 : !> \par History
11 : !> 01.2013 moved out of input_cp2k_dft [MI]
12 : !> \author MI
13 : ! **************************************************************************************************
14 : MODULE input_cp2k_properties_dft
15 : USE bibliography, ONLY: Futera2017, &
16 : Iannuzzi2005, &
17 : Kondov2007, &
18 : Luber2014, &
19 : Putrino2000, &
20 : Putrino2002, &
21 : Sebastiani2001, &
22 : Weber2009
23 : USE cp_output_handling, ONLY: add_last_numeric, &
24 : cp_print_key_section_create, &
25 : debug_print_level, &
26 : high_print_level, &
27 : low_print_level, &
28 : medium_print_level, &
29 : silent_print_level
30 : USE cp_units, ONLY: cp_unit_to_cp2k
31 : USE input_constants, ONLY: &
32 : current_gauge_atom, current_gauge_r, current_gauge_r_and_step_func, &
33 : current_orb_center_atom, current_orb_center_box, current_orb_center_common, &
34 : current_orb_center_wannier, do_et_ddapc, do_full_density, do_no_et, do_spin_density, &
35 : gto_cartesian, gto_spherical, int_ldos_none, int_ldos_x, int_ldos_y, int_ldos_z, oe_gllb, &
36 : oe_lb, oe_none, oe_saop, oe_shift, ot_precond_full_all, ot_precond_full_kinetic, &
37 : ot_precond_full_single, ot_precond_full_single_inverse, ot_precond_none, &
38 : ot_precond_s_inverse, scan_x, scan_xy, scan_xyz, scan_xz, scan_y, scan_yz, scan_z, &
39 : tddfpt_dipole_berry, tddfpt_dipole_length, tddfpt_dipole_velocity, tddfpt_kernel_full, &
40 : tddfpt_kernel_none, tddfpt_kernel_stda, use_mom_ref_coac, use_mom_ref_com, &
41 : use_mom_ref_user, use_mom_ref_zero
42 : USE input_cp2k_atprop, ONLY: create_atprop_section
43 : USE input_cp2k_dft, ONLY: create_interp_section, &
44 : create_mgrid_section
45 : USE input_cp2k_qs, ONLY: create_ddapc_restraint_section, &
46 : create_lrigpw_section
47 : USE input_cp2k_kpoints, ONLY: create_kpoint_set_section
48 : USE input_cp2k_loc, ONLY: create_localize_section
49 : USE input_cp2k_resp, ONLY: create_resp_section
50 : USE input_cp2k_xc, ONLY: create_xc_section
51 : USE input_keyword_types, ONLY: keyword_create, &
52 : keyword_release, &
53 : keyword_type
54 : USE input_section_types, ONLY: section_add_keyword, &
55 : section_add_subsection, &
56 : section_create, &
57 : section_release, &
58 : section_type
59 : USE input_val_types, ONLY: char_t, &
60 : integer_t, &
61 : lchar_t, &
62 : logical_t, &
63 : real_t
64 : USE kinds, ONLY: dp
65 : USE string_utilities, ONLY: s2a
66 : #include "./base/base_uses.f90"
67 :
68 : IMPLICIT NONE
69 : PRIVATE
70 :
71 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
72 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_properties_dft'
73 :
74 : PUBLIC :: create_properties_section
75 :
76 : CONTAINS
77 :
78 : ! **************************************************************************************************
79 : !> \brief Create the PROPERTIES section
80 : !> \param section the section to create
81 : !> \author teo
82 : ! **************************************************************************************************
83 9174 : SUBROUTINE create_properties_section(section)
84 : TYPE(section_type), POINTER :: section
85 :
86 : TYPE(keyword_type), POINTER :: keyword
87 : TYPE(section_type), POINTER :: subsection
88 :
89 9174 : CPASSERT(.NOT. ASSOCIATED(section))
90 : CALL section_create(section, __LOCATION__, name="PROPERTIES", &
91 : description="This section is used to set up the PROPERTIES calculation.", &
92 9174 : n_keywords=0, n_subsections=6, repeats=.FALSE.)
93 :
94 9174 : NULLIFY (subsection, keyword)
95 :
96 9174 : CALL create_linres_section(subsection, create_subsections=.TRUE.)
97 9174 : CALL section_add_subsection(section, subsection)
98 9174 : CALL section_release(subsection)
99 :
100 9174 : CALL create_et_coupling_section(subsection)
101 9174 : CALL section_add_subsection(section, subsection)
102 9174 : CALL section_release(subsection)
103 :
104 9174 : CALL create_resp_section(subsection)
105 9174 : CALL section_add_subsection(section, subsection)
106 9174 : CALL section_release(subsection)
107 :
108 9174 : CALL create_atprop_section(subsection)
109 9174 : CALL section_add_subsection(section, subsection)
110 9174 : CALL section_release(subsection)
111 :
112 : CALL cp_print_key_section_create(subsection, __LOCATION__, name="FIT_CHARGE", &
113 : description="This section is used to print the density derived atomic point charges. "// &
114 : "The fit of the charges is controlled through the DENSITY_FITTING section", &
115 9174 : print_level=high_print_level, filename="__STD_OUT__")
116 : CALL keyword_create(keyword, __LOCATION__, name="TYPE_OF_DENSITY", &
117 : description="Specifies the type of density used for the fitting", &
118 : usage="TYPE_OF_DENSITY (FULL|SPIN)", &
119 : enum_c_vals=s2a("FULL", "SPIN"), &
120 : enum_i_vals=(/do_full_density, do_spin_density/), &
121 : enum_desc=s2a("Full density", "Spin density"), &
122 9174 : default_i_val=do_full_density)
123 9174 : CALL section_add_keyword(subsection, keyword)
124 9174 : CALL keyword_release(keyword)
125 9174 : CALL section_add_subsection(section, subsection)
126 9174 : CALL section_release(subsection)
127 :
128 9174 : CALL create_tddfpt2_section(subsection)
129 9174 : CALL section_add_subsection(section, subsection)
130 9174 : CALL section_release(subsection)
131 :
132 9174 : CALL create_bandstructure_section(subsection)
133 9174 : CALL section_add_subsection(section, subsection)
134 9174 : CALL section_release(subsection)
135 :
136 9174 : CALL create_tipscan_section(subsection)
137 9174 : CALL section_add_subsection(section, subsection)
138 9174 : CALL section_release(subsection)
139 :
140 9174 : END SUBROUTINE create_properties_section
141 :
142 : ! **************************************************************************************************
143 : !> \brief creates the input structure used to activate
144 : !> a linear response calculation
145 : !> Available properties : none
146 : !> \param section the section to create
147 : !> \param create_subsections indicates whether or not subsections should be created
148 : !> \param default_set_tdlr default parameters to be used if called from TDDFPT
149 : !> \author MI
150 : ! **************************************************************************************************
151 18348 : SUBROUTINE create_linres_section(section, create_subsections, default_set_tdlr)
152 : TYPE(section_type), POINTER :: section
153 : LOGICAL, INTENT(in) :: create_subsections
154 : LOGICAL, INTENT(IN), OPTIONAL :: default_set_tdlr
155 :
156 : INTEGER :: def_max_iter, def_precond
157 : REAL(KIND=DP) :: def_egap, def_eps, def_eps_filter
158 : TYPE(keyword_type), POINTER :: keyword
159 : TYPE(section_type), POINTER :: print_key, subsection
160 :
161 18348 : NULLIFY (keyword, print_key)
162 :
163 18348 : IF (PRESENT(default_set_tdlr)) THEN
164 9174 : def_egap = 0.02_dp
165 9174 : def_eps = 1.0e-10_dp
166 9174 : def_eps_filter = 1.0e-15_dp
167 9174 : def_max_iter = 100
168 9174 : def_precond = ot_precond_full_single_inverse
169 : ELSE
170 9174 : def_egap = 0.2_dp
171 9174 : def_eps = 1.e-6_dp
172 9174 : def_eps_filter = 0.0_dp
173 9174 : def_max_iter = 50
174 9174 : def_precond = ot_precond_none
175 : END IF
176 :
177 18348 : CPASSERT(.NOT. ASSOCIATED(section))
178 : CALL section_create(section, __LOCATION__, name="linres", &
179 : description="The linear response is used to calculate one of the "// &
180 : "following properties: nmr, epr, raman, ... ", &
181 : n_keywords=5, n_subsections=2, repeats=.FALSE., &
182 36696 : citations=(/Putrino2000/))
183 :
184 : CALL keyword_create(keyword, __LOCATION__, name="EPS", &
185 : description="target accuracy for the convergence of the conjugate gradient.", &
186 18348 : usage="EPS 1.e-6", default_r_val=def_eps)
187 18348 : CALL section_add_keyword(section, keyword)
188 18348 : CALL keyword_release(keyword)
189 :
190 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
191 : description="Filter threshold for response density matrix.", &
192 18348 : usage="EPS 1.e-8", default_r_val=def_eps_filter)
193 18348 : CALL section_add_keyword(section, keyword)
194 18348 : CALL keyword_release(keyword)
195 :
196 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
197 : description="Maximum number of conjugate gradient iteration to be performed for one optimization.", &
198 18348 : usage="MAX_ITER 200", default_i_val=def_max_iter)
199 18348 : CALL section_add_keyword(section, keyword)
200 18348 : CALL keyword_release(keyword)
201 :
202 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_EVERY", &
203 : description="Restart the conjugate gradient after the specified number of iterations.", &
204 18348 : usage="RESTART_EVERY 200", default_i_val=50)
205 18348 : CALL section_add_keyword(section, keyword)
206 18348 : CALL keyword_release(keyword)
207 :
208 : CALL keyword_create( &
209 : keyword, __LOCATION__, name="PRECONDITIONER", &
210 : description="Type of preconditioner to be used with all minimization schemes. "// &
211 : "They differ in effectiveness, cost of construction, cost of application. "// &
212 : "Properly preconditioned minimization can be orders of magnitude faster than doing nothing.", &
213 : usage="PRECONDITIONER FULL_ALL", &
214 : default_i_val=def_precond, &
215 : enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "FULL_SINGLE", "FULL_KINETIC", "FULL_S_INVERSE", &
216 : "NONE"), &
217 : enum_desc=s2a("Most effective state selective preconditioner based on diagonalization, "// &
218 : "requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. "// &
219 : "This preconditioner is recommended for almost all systems, except very large systems where "// &
220 : "make_preconditioner would dominate the total computational cost.", &
221 : "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
222 : "but cheaper to construct, "// &
223 : "might be somewhat less robust. Recommended for large systems.", &
224 : "Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply. ", &
225 : "Cholesky inversion of S and T, fast construction, robust, and relatively good, "// &
226 : "use for very large systems.", &
227 : "Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.", &
228 : "skip preconditioning"), &
229 : enum_i_vals=(/ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, &
230 18348 : ot_precond_full_kinetic, ot_precond_s_inverse, ot_precond_none/))
231 18348 : CALL section_add_keyword(section, keyword)
232 18348 : CALL keyword_release(keyword)
233 :
234 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_GAP", &
235 : description="Energy gap estimate [a.u.] for preconditioning", &
236 : usage="ENERGY_GAP 0.1", &
237 18348 : default_r_val=def_egap)
238 18348 : CALL section_add_keyword(section, keyword)
239 18348 : CALL keyword_release(keyword)
240 :
241 : CALL keyword_create(keyword, __LOCATION__, name="EVERY_N_STEP", &
242 : description="Perform a linear response calculation every N-th step for MD run", &
243 18348 : usage="EVERY_N_STEP 50", default_i_val=1)
244 18348 : CALL section_add_keyword(section, keyword)
245 18348 : CALL keyword_release(keyword)
246 :
247 : CALL keyword_create(keyword, __LOCATION__, name="RESTART", &
248 : description="Restart the response calculation if the restart file exists", &
249 : usage="RESTART", &
250 18348 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
251 18348 : CALL section_add_keyword(section, keyword)
252 18348 : CALL keyword_release(keyword)
253 :
254 : CALL keyword_create(keyword, __LOCATION__, name="WFN_RESTART_FILE_NAME", &
255 : variants=(/"RESTART_FILE_NAME"/), &
256 : description="Root of the file names where to read the response functions from "// &
257 : "which to restart the calculation of the linear response", &
258 : usage="WFN_RESTART_FILE_NAME <FILENAME>", &
259 36696 : type_of_var=lchar_t)
260 18348 : CALL section_add_keyword(section, keyword)
261 18348 : CALL keyword_release(keyword)
262 :
263 18348 : IF (create_subsections) THEN
264 9174 : NULLIFY (subsection)
265 :
266 9174 : CALL create_localize_section(subsection)
267 9174 : CALL section_add_subsection(section, subsection)
268 9174 : CALL section_release(subsection)
269 :
270 9174 : CALL create_current_section(subsection)
271 9174 : CALL section_add_subsection(section, subsection)
272 9174 : CALL section_release(subsection)
273 :
274 9174 : CALL create_nmr_section(subsection)
275 9174 : CALL section_add_subsection(section, subsection)
276 9174 : CALL section_release(subsection)
277 :
278 9174 : CALL create_spin_spin_section(subsection)
279 9174 : CALL section_add_subsection(section, subsection)
280 9174 : CALL section_release(subsection)
281 :
282 9174 : CALL create_epr_section(subsection)
283 9174 : CALL section_add_subsection(section, subsection)
284 9174 : CALL section_release(subsection)
285 :
286 9174 : CALL create_polarizability_section(subsection)
287 9174 : CALL section_add_subsection(section, subsection)
288 9174 : CALL section_release(subsection)
289 :
290 9174 : CALL create_dcdr_section(subsection)
291 9174 : CALL section_add_subsection(section, subsection)
292 9174 : CALL section_release(subsection)
293 :
294 9174 : CALL create_vcd_section(subsection)
295 9174 : CALL section_add_subsection(section, subsection)
296 9174 : CALL section_release(subsection)
297 :
298 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
299 : description="printing of information during the linear response calculation", &
300 9174 : repeats=.FALSE.)
301 :
302 : CALL cp_print_key_section_create( &
303 : print_key, __LOCATION__, "program_run_info", &
304 : description="Controls the printing of basic iteration information during the LINRES calculation", &
305 9174 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
306 9174 : CALL section_add_subsection(subsection, print_key)
307 9174 : CALL section_release(print_key)
308 :
309 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
310 : description="Controls the dumping of restart file of the response wavefunction. "// &
311 : "For each set of response functions, i.e. for each perturbation, "// &
312 : "one different restart file is dumped. These restart files should be "// &
313 : "employed only to restart the same type of LINRES calculation, "// &
314 : "i.e. with the same perturbation.", &
315 : print_level=low_print_level, common_iter_levels=3, each_iter_names=s2a("ITER"), &
316 9174 : add_last=add_last_numeric, each_iter_values=(/3/), filename="")
317 9174 : CALL section_add_subsection(subsection, print_key)
318 9174 : CALL section_release(print_key)
319 :
320 9174 : CALL section_add_subsection(section, subsection)
321 9174 : CALL section_release(subsection)
322 :
323 : END IF
324 :
325 18348 : END SUBROUTINE create_linres_section
326 :
327 : ! **************************************************************************************************
328 : !> \brief creates the input structure used to activate
329 : !> calculation of position perturbation DFPT
330 : !> \param section ...
331 : !> \author Sandra Luber, Edward Ditler
332 : ! **************************************************************************************************
333 9174 : SUBROUTINE create_dcdr_section(section)
334 :
335 : TYPE(section_type), POINTER :: section
336 :
337 : LOGICAL :: failure
338 : TYPE(keyword_type), POINTER :: keyword
339 : TYPE(section_type), POINTER :: print_key, subsection
340 :
341 9174 : failure = .FALSE.
342 9174 : NULLIFY (keyword, print_key, subsection)
343 :
344 9174 : CPASSERT(.NOT. ASSOCIATED(section))
345 :
346 : IF (.NOT. failure) THEN
347 : CALL section_create(section, __LOCATION__, name="DCDR", &
348 : description="Compute analytical gradients the dipole moments.", &
349 9174 : n_keywords=50, n_subsections=1, repeats=.FALSE.)
350 :
351 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
352 : description="controls the activation of the APT calculation", &
353 : usage="&DCDR T", &
354 : default_l_val=.FALSE., &
355 9174 : lone_keyword_l_val=.TRUE.)
356 9174 : CALL section_add_keyword(section, keyword)
357 9174 : CALL keyword_release(keyword)
358 :
359 : CALL keyword_create(keyword, __LOCATION__, name="LIST_OF_ATOMS", &
360 : description="Specifies a list of atoms.", &
361 : usage="LIST {integer} {integer} .. {integer}", repeats=.TRUE., &
362 9174 : n_var=-1, type_of_var=integer_t)
363 9174 : CALL section_add_keyword(section, keyword)
364 9174 : CALL keyword_release(keyword)
365 :
366 : CALL keyword_create(keyword, __LOCATION__, name="DISTRIBUTED_ORIGIN", &
367 : variants=(/"DO_GAUGE"/), &
368 : description="Use the distributed origin (DO) gauge?", &
369 : usage="DISTRIBUTED_ORIGIN T", &
370 18348 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
371 9174 : CALL section_add_keyword(section, keyword)
372 9174 : CALL keyword_release(keyword)
373 :
374 : CALL keyword_create(keyword, __LOCATION__, name="ORBITAL_CENTER", &
375 : description="The orbital center.", &
376 : usage="ORBITAL_CENTER WANNIER", &
377 : default_i_val=current_orb_center_wannier, &
378 : enum_c_vals=s2a("WANNIER", "COMMON", "ATOM", "BOX"), &
379 : enum_desc=s2a("Use the Wannier centers.", &
380 : "Use a common center (works only for an isolate molecule).", &
381 : "Use the atoms as center.", &
382 : "Boxing."), &
383 : enum_i_vals=(/current_orb_center_wannier, current_orb_center_common, &
384 9174 : current_orb_center_atom, current_orb_center_box/))
385 9174 : CALL section_add_keyword(section, keyword)
386 9174 : CALL keyword_release(keyword)
387 :
388 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE", &
389 : description="Gauge origin of the velocity gauge factor.", &
390 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
391 : enum_desc=s2a("Use Center of Mass", &
392 : "Use Center of Atomic Charges", &
393 : "Use User-defined Point", &
394 : "Use Origin of Coordinate System"), &
395 : enum_i_vals=(/use_mom_ref_com, &
396 : use_mom_ref_coac, &
397 : use_mom_ref_user, &
398 : use_mom_ref_zero/), &
399 9174 : default_i_val=use_mom_ref_zero)
400 9174 : CALL section_add_keyword(section, keyword)
401 9174 : CALL keyword_release(keyword)
402 :
403 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT", &
404 : description="User-defined reference point of the velocity gauge factor.", &
405 : usage="REFERENCE_POINT x y z", &
406 9174 : repeats=.FALSE., n_var=3, type_of_var=real_t, unit_str='bohr')
407 9174 : CALL section_add_keyword(section, keyword)
408 9174 : CALL keyword_release(keyword)
409 :
410 : CALL keyword_create(keyword, __LOCATION__, name="Z_MATRIX_METHOD", &
411 : description="Use Z_matrix method to solve the response equation", &
412 : usage="Z_MATRIX_METHOD T", &
413 9174 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
414 9174 : CALL section_add_keyword(section, keyword)
415 9174 : CALL keyword_release(keyword)
416 :
417 9174 : NULLIFY (subsection)
418 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
419 : description="print results of the magnetic dipole moment calculation", &
420 9174 : repeats=.FALSE.)
421 :
422 : CALL cp_print_key_section_create(print_key, __LOCATION__, "APT", &
423 : description="Controls the printing of the electric dipole gradient", &
424 9174 : print_level=low_print_level, add_last=add_last_numeric, filename="")
425 9174 : CALL section_add_subsection(subsection, print_key)
426 9174 : CALL section_release(print_key)
427 :
428 9174 : CALL section_add_subsection(section, subsection)
429 9174 : CALL section_release(subsection)
430 :
431 9174 : NULLIFY (subsection)
432 9174 : CALL create_interp_section(subsection)
433 9174 : CALL section_add_subsection(section, subsection)
434 9174 : CALL section_release(subsection)
435 :
436 : END IF
437 :
438 9174 : END SUBROUTINE create_dcdr_section
439 :
440 : ! **************************************************************************************************
441 : !> \brief creates the input structure used to activate
442 : !> calculation of VCD spectra using DFPT
443 : !> \param section ...
444 : !> \author Sandra Luber, Tomas Zimmermann, Edward Ditler
445 : ! **************************************************************************************************
446 9174 : SUBROUTINE create_vcd_section(section)
447 :
448 : TYPE(section_type), POINTER :: section
449 :
450 : TYPE(keyword_type), POINTER :: keyword
451 : TYPE(section_type), POINTER :: print_key, subsection
452 :
453 9174 : NULLIFY (keyword, print_key, subsection)
454 :
455 9174 : CPASSERT(.NOT. ASSOCIATED(section))
456 :
457 : CALL section_create(section, __LOCATION__, name="VCD", &
458 : description="Carry out a VCD calculation.", &
459 9174 : n_keywords=50, n_subsections=1, repeats=.FALSE.)
460 :
461 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
462 : description="controls the activation of the APT/AAT calculation", &
463 : usage="&VCD T", &
464 : default_l_val=.FALSE., &
465 9174 : lone_keyword_l_val=.TRUE.)
466 9174 : CALL section_add_keyword(section, keyword)
467 9174 : CALL keyword_release(keyword)
468 :
469 : CALL keyword_create(keyword, __LOCATION__, name="LIST_OF_ATOMS", &
470 : description="Specifies a list of atoms.", &
471 : usage="LIST {integer} {integer} .. {integer}", repeats=.TRUE., &
472 9174 : n_var=-1, type_of_var=integer_t)
473 9174 : CALL section_add_keyword(section, keyword)
474 9174 : CALL keyword_release(keyword)
475 :
476 : CALL keyword_create(keyword, __LOCATION__, name="DISTRIBUTED_ORIGIN", &
477 : variants=(/"DO_GAUGE"/), &
478 : description="Use the distributed origin (DO) gauge?", &
479 : usage="DISTRIBUTED_ORIGIN T", &
480 18348 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
481 9174 : CALL section_add_keyword(section, keyword)
482 9174 : CALL keyword_release(keyword)
483 :
484 : CALL keyword_create(keyword, __LOCATION__, name="ORIGIN_DEPENDENT_MFP", &
485 : description="Use the origin dependent MFP operator.", &
486 : usage="ORIGIN_DEPENDENT_MFP T", &
487 9174 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
488 9174 : CALL section_add_keyword(section, keyword)
489 9174 : CALL keyword_release(keyword)
490 :
491 : CALL keyword_create(keyword, __LOCATION__, name="ORBITAL_CENTER", &
492 : description="The orbital center.", &
493 : usage="ORBITAL_CENTER WANNIER", &
494 : default_i_val=current_orb_center_wannier, &
495 : enum_c_vals=s2a("WANNIER", "COMMON", "ATOM", "BOX"), &
496 : enum_desc=s2a("Use the Wannier centers.", &
497 : "Use a common center (works only for an isolate molecule).", &
498 : "Use the atoms as center.", &
499 : "Boxing."), &
500 : enum_i_vals=(/current_orb_center_wannier, current_orb_center_common, &
501 9174 : current_orb_center_atom, current_orb_center_box/))
502 9174 : CALL section_add_keyword(section, keyword)
503 9174 : CALL keyword_release(keyword)
504 :
505 : ! The origin of the magnetic dipole operator (r - MAGNETIC_ORIGIN) x momentum
506 : CALL keyword_create(keyword, __LOCATION__, name="MAGNETIC_ORIGIN", &
507 : description="Gauge origin of the magnetic dipole operator.", &
508 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
509 : enum_desc=s2a("Use Center of Mass", &
510 : "Use Center of Atomic Charges", &
511 : "Use User-defined Point", &
512 : "Use Origin of Coordinate System"), &
513 : enum_i_vals=(/use_mom_ref_com, &
514 : use_mom_ref_coac, &
515 : use_mom_ref_user, &
516 : use_mom_ref_zero/), &
517 9174 : default_i_val=use_mom_ref_zero)
518 9174 : CALL section_add_keyword(section, keyword)
519 9174 : CALL keyword_release(keyword)
520 :
521 : CALL keyword_create(keyword, __LOCATION__, name="MAGNETIC_ORIGIN_REFERENCE", &
522 : description="User-defined reference point of the magnetic dipole operator.", &
523 : usage="REFERENCE_POINT x y z", &
524 9174 : repeats=.FALSE., n_var=3, type_of_var=real_t, unit_str='bohr')
525 9174 : CALL section_add_keyword(section, keyword)
526 9174 : CALL keyword_release(keyword)
527 :
528 : ! The origin of the coordinate system
529 : CALL keyword_create(keyword, __LOCATION__, name="SPATIAL_ORIGIN", &
530 : description="Gauge origin of the velocity gauge factor/spatial origin.", &
531 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
532 : enum_desc=s2a("Use Center of Mass", &
533 : "Use Center of Atomic Charges", &
534 : "Use User-defined Point", &
535 : "Use Origin of Coordinate System"), &
536 : enum_i_vals=(/use_mom_ref_com, &
537 : use_mom_ref_coac, &
538 : use_mom_ref_user, &
539 : use_mom_ref_zero/), &
540 9174 : default_i_val=use_mom_ref_zero)
541 9174 : CALL section_add_keyword(section, keyword)
542 9174 : CALL keyword_release(keyword)
543 :
544 : CALL keyword_create(keyword, __LOCATION__, name="SPATIAL_ORIGIN_REFERENCE", &
545 : description="User-defined reference point of the velocity gauge factor/spatial origin.", &
546 : usage="REFERENCE_POINT x y z", &
547 9174 : repeats=.FALSE., n_var=3, type_of_var=real_t, unit_str='bohr')
548 9174 : CALL section_add_keyword(section, keyword)
549 9174 : CALL keyword_release(keyword)
550 :
551 9174 : NULLIFY (subsection)
552 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
553 : description="print results of the magnetic dipole moment calculation", &
554 9174 : repeats=.FALSE.)
555 :
556 : CALL cp_print_key_section_create(print_key, __LOCATION__, "VCD", &
557 : description="Controls the printing of the APTs and AATs", &
558 9174 : print_level=low_print_level, add_last=add_last_numeric, filename="")
559 9174 : CALL section_add_subsection(subsection, print_key)
560 9174 : CALL section_release(print_key)
561 :
562 9174 : CALL section_add_subsection(section, subsection)
563 9174 : CALL section_release(subsection)
564 :
565 9174 : NULLIFY (subsection)
566 9174 : CALL create_interp_section(subsection)
567 9174 : CALL section_add_subsection(section, subsection)
568 9174 : CALL section_release(subsection)
569 :
570 9174 : END SUBROUTINE create_vcd_section
571 :
572 : ! **************************************************************************************************
573 : !> \brief creates the input structure used to activate
574 : !> calculation of induced current DFPT
575 : !> Available properties : none
576 : !> \param section the section to create
577 : !> \author MI/VW
578 : ! **************************************************************************************************
579 9174 : SUBROUTINE create_current_section(section)
580 : TYPE(section_type), POINTER :: section
581 :
582 : TYPE(keyword_type), POINTER :: keyword
583 : TYPE(section_type), POINTER :: print_key, subsection
584 :
585 9174 : NULLIFY (keyword, print_key, subsection)
586 :
587 9174 : CPASSERT(.NOT. ASSOCIATED(section))
588 : CALL section_create(section, __LOCATION__, name="current", &
589 : description="The induced current density is calculated by DFPT.", &
590 : n_keywords=4, n_subsections=1, repeats=.FALSE., &
591 27522 : citations=(/Sebastiani2001, Weber2009/))
592 :
593 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
594 : description="controls the activation of the induced current calculation", &
595 : usage="&CURRENT T", &
596 : default_l_val=.FALSE., &
597 9174 : lone_keyword_l_val=.TRUE.)
598 9174 : CALL section_add_keyword(section, keyword)
599 9174 : CALL keyword_release(keyword)
600 :
601 : CALL keyword_create(keyword, __LOCATION__, name="GAUGE", &
602 : description="The gauge used to compute the induced current within GAPW.", &
603 : usage="GAUGE R", &
604 : default_i_val=current_gauge_r_and_step_func, &
605 : enum_c_vals=s2a("R", "R_AND_STEP_FUNCTION", "ATOM"), &
606 : enum_desc=s2a("Position gauge (doesnt work well).", &
607 : "Position and step function for the soft and the local parts, respectively.", &
608 : "Atoms."), &
609 9174 : enum_i_vals=(/current_gauge_r, current_gauge_r_and_step_func, current_gauge_atom/))
610 9174 : CALL section_add_keyword(section, keyword)
611 9174 : CALL keyword_release(keyword)
612 :
613 : CALL keyword_create(keyword, __LOCATION__, name="GAUGE_ATOM_RADIUS", &
614 : description="Build the gauge=atom using only the atoms within this radius.", &
615 : usage="GAUGE_ATOM_RADIUS 10.0", &
616 : type_of_var=real_t, &
617 : default_r_val=cp_unit_to_cp2k(value=4.0_dp, unit_str="angstrom"), &
618 9174 : unit_str="angstrom")
619 9174 : CALL section_add_keyword(section, keyword)
620 9174 : CALL keyword_release(keyword)
621 :
622 : CALL keyword_create(keyword, __LOCATION__, name="USE_OLD_GAUGE_ATOM", &
623 : description="Use the old way to compute the gauge.", &
624 : usage="USE_OLD_GAUGE_ATOM T", &
625 9174 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
626 9174 : CALL section_add_keyword(section, keyword)
627 9174 : CALL keyword_release(keyword)
628 :
629 : CALL keyword_create(keyword, __LOCATION__, name="ORBITAL_CENTER", &
630 : description="The orbital center.", &
631 : usage="ORBITAL_CENTER WANNIER", &
632 : default_i_val=current_orb_center_wannier, &
633 : enum_c_vals=s2a("WANNIER", "COMMON", "ATOM", "BOX"), &
634 : enum_desc=s2a("Use the Wannier centers.", &
635 : "Use a common center (works only for an isolate molecule).", &
636 : "Use the atoms as center.", &
637 : "Boxing."), &
638 : enum_i_vals=(/current_orb_center_wannier, current_orb_center_common, &
639 9174 : current_orb_center_atom, current_orb_center_box/))
640 9174 : CALL section_add_keyword(section, keyword)
641 9174 : CALL keyword_release(keyword)
642 :
643 : CALL keyword_create(keyword, __LOCATION__, name="COMMON_CENTER", &
644 : description="The common center ", usage="COMMON_CENTER 0.0 1.0 0.0", &
645 : n_var=3, default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp/), type_of_var=real_t, &
646 9174 : unit_str="angstrom")
647 9174 : CALL section_add_keyword(section, keyword)
648 9174 : CALL keyword_release(keyword)
649 :
650 : CALL keyword_create(keyword, __LOCATION__, name="NBOX", &
651 : description="How many boxes along each directions ", usage="NBOX 6 6 5", &
652 9174 : n_var=3, default_i_vals=(/4, 4, 4/), type_of_var=integer_t)
653 9174 : CALL section_add_keyword(section, keyword)
654 9174 : CALL keyword_release(keyword)
655 :
656 : CALL keyword_create(keyword, __LOCATION__, name="CHI_PBC", &
657 : description="Calculate the succeptibility correction to the shift with PBC", &
658 : usage="CHI_PBC T", &
659 9174 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
660 9174 : CALL section_add_keyword(section, keyword)
661 9174 : CALL keyword_release(keyword)
662 :
663 : CALL keyword_create(keyword, __LOCATION__, name="FORCE_NO_FULL", &
664 : description="Avoid the calculation of the state dependent perturbation term, "// &
665 : "even if the orbital centers are set at Wannier centers or at Atom centers", &
666 : usage="FORCE_NO_FULL T", &
667 9174 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
668 9174 : CALL section_add_keyword(section, keyword)
669 9174 : CALL keyword_release(keyword)
670 :
671 : CALL keyword_create(keyword, __LOCATION__, name="SELECTED_STATES_ON_ATOM_LIST", &
672 : description="Indexes of the atoms for selecting"// &
673 : " the states to be used for the response calculations.", &
674 : usage="SELECTED_STATES_ON_ATOM_LIST 1 2 10", &
675 9174 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
676 9174 : CALL section_add_keyword(section, keyword)
677 9174 : CALL keyword_release(keyword)
678 :
679 : CALL keyword_create(keyword, __LOCATION__, name="SELECTED_STATES_ATOM_RADIUS", &
680 : description="Select all the states included in the given radius around each atoms "// &
681 : "in SELECTED_STATES_ON_ATOM_LIST.", &
682 : usage="SELECTED_STATES_ATOM_RADIUS 2.0", &
683 : type_of_var=real_t, &
684 : default_r_val=cp_unit_to_cp2k(value=4.0_dp, unit_str="angstrom"), &
685 9174 : unit_str="angstrom")
686 9174 : CALL section_add_keyword(section, keyword)
687 9174 : CALL keyword_release(keyword)
688 :
689 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_CURRENT", &
690 : description="Restart the induced current density calculation"// &
691 : " from a previous run (not working yet).", &
692 : usage="RESTART_CURRENT", default_l_val=.FALSE., &
693 9174 : lone_keyword_l_val=.TRUE.)
694 9174 : CALL section_add_keyword(section, keyword)
695 9174 : CALL keyword_release(keyword)
696 :
697 9174 : NULLIFY (subsection)
698 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
699 : description="print results of induced current density calculation", &
700 9174 : repeats=.FALSE.)
701 :
702 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CURRENT_CUBES", &
703 : description="Controls the printing of the induced current density (not working yet).", &
704 9174 : print_level=high_print_level, add_last=add_last_numeric, filename="")
705 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
706 : description="The stride (X,Y,Z) used to write the cube file "// &
707 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
708 : " 1 number valid for all components (not working yet).", &
709 9174 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
710 9174 : CALL section_add_keyword(print_key, keyword)
711 9174 : CALL keyword_release(keyword)
712 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
713 : description="append the cube files when they already exist", &
714 9174 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
715 9174 : CALL section_add_keyword(print_key, keyword)
716 9174 : CALL keyword_release(keyword)
717 :
718 9174 : CALL section_add_subsection(subsection, print_key)
719 9174 : CALL section_release(print_key)
720 :
721 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESPONSE_FUNCTION_CUBES", &
722 : description="Controls the printing of the response functions (not working yet).", &
723 9174 : print_level=high_print_level, add_last=add_last_numeric, filename="")
724 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
725 : description="The stride (X,Y,Z) used to write the cube file "// &
726 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
727 : " 1 number valid for all components (not working yet).", &
728 9174 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
729 9174 : CALL section_add_keyword(print_key, keyword)
730 9174 : CALL keyword_release(keyword)
731 :
732 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LU_BOUNDS", &
733 : variants=(/"CUBES_LU"/), &
734 : description="The lower and upper index of the states to be printed as cube (not working yet).", &
735 : usage="CUBES_LU_BOUNDS integer integer", &
736 18348 : n_var=2, default_i_vals=(/0, -2/), type_of_var=integer_t)
737 9174 : CALL section_add_keyword(print_key, keyword)
738 9174 : CALL keyword_release(keyword)
739 :
740 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LIST", &
741 : description="Indexes of the states to be printed as cube files "// &
742 : "This keyword can be repeated several times "// &
743 : "(useful if you have to specify many indexes) (not working yet).", &
744 : usage="CUBES_LIST 1 2", &
745 9174 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
746 9174 : CALL section_add_keyword(print_key, keyword)
747 9174 : CALL keyword_release(keyword)
748 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
749 : description="append the cube files when they already exist", &
750 9174 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
751 9174 : CALL section_add_keyword(print_key, keyword)
752 9174 : CALL keyword_release(keyword)
753 :
754 9174 : CALL section_add_subsection(subsection, print_key)
755 9174 : CALL section_release(print_key)
756 :
757 9174 : CALL section_add_subsection(section, subsection)
758 9174 : CALL section_release(subsection)
759 :
760 9174 : NULLIFY (subsection)
761 9174 : CALL create_interp_section(subsection)
762 9174 : CALL section_add_subsection(section, subsection)
763 9174 : CALL section_release(subsection)
764 :
765 9174 : END SUBROUTINE create_current_section
766 :
767 : ! **************************************************************************************************
768 : !> \brief creates the input structure used to activate
769 : !> calculation of NMR chemical shift using
770 : !> the induced current obtained from DFPT
771 : !> Available properties : none
772 : !> \param section the section to create
773 : !> \author MI/VW
774 : ! **************************************************************************************************
775 9174 : SUBROUTINE create_nmr_section(section)
776 : TYPE(section_type), POINTER :: section
777 :
778 : TYPE(keyword_type), POINTER :: keyword
779 : TYPE(section_type), POINTER :: print_key, subsection
780 :
781 9174 : NULLIFY (keyword, print_key, subsection)
782 :
783 9174 : CPASSERT(.NOT. ASSOCIATED(section))
784 : CALL section_create(section, __LOCATION__, name="nmr", &
785 : description="The chemical shift is calculated by DFPT.", &
786 : n_keywords=5, n_subsections=1, repeats=.FALSE., &
787 18348 : citations=(/Weber2009/))
788 :
789 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
790 : description="controls the activation of the nmr calculation", &
791 : usage="&NMR T", &
792 : default_l_val=.FALSE., &
793 9174 : lone_keyword_l_val=.TRUE.)
794 9174 : CALL section_add_keyword(section, keyword)
795 9174 : CALL keyword_release(keyword)
796 :
797 : CALL keyword_create(keyword, __LOCATION__, name="INTERPOLATE_SHIFT", &
798 : description="Calculate the soft part of the chemical shift by interpolation ", &
799 : usage="INTERPOLATE_SHIFT T", &
800 9174 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
801 9174 : CALL section_add_keyword(section, keyword)
802 9174 : CALL keyword_release(keyword)
803 :
804 : CALL keyword_create(keyword, __LOCATION__, name="NICS", &
805 : description="Calculate the chemical shift in a set of points"// &
806 : " given from an external file", usage="NICS", &
807 9174 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
808 9174 : CALL section_add_keyword(section, keyword)
809 9174 : CALL keyword_release(keyword)
810 :
811 : CALL keyword_create(keyword, __LOCATION__, name="NICS_FILE_NAME", &
812 : description="Name of the file with the NICS points coordinates", &
813 : usage="NICS_FILE_NAME nics_file", &
814 9174 : default_lc_val="nics_file")
815 9174 : CALL section_add_keyword(section, keyword)
816 9174 : CALL keyword_release(keyword)
817 :
818 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_NMR", &
819 : description="Restart the NMR calculation from a previous run (NOT WORKING YET)", &
820 : usage="RESTART_NMR", default_l_val=.FALSE., &
821 9174 : lone_keyword_l_val=.TRUE.)
822 9174 : CALL section_add_keyword(section, keyword)
823 9174 : CALL keyword_release(keyword)
824 :
825 : CALL keyword_create(keyword, __LOCATION__, name="SHIFT_GAPW_RADIUS", &
826 : description="While computing the local part of the shift (GAPW), "// &
827 : "the integration is restricted to nuclei that are within this radius.", &
828 : usage="SHIFT_GAPW_RADIUS 20.0", &
829 : type_of_var=real_t, &
830 : default_r_val=cp_unit_to_cp2k(value=60.0_dp, unit_str="angstrom"), &
831 9174 : unit_str="angstrom")
832 9174 : CALL section_add_keyword(section, keyword)
833 9174 : CALL keyword_release(keyword)
834 :
835 9174 : NULLIFY (subsection)
836 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
837 : description="print results of nmr calculation", &
838 9174 : repeats=.FALSE.)
839 :
840 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESPONSE_FUNCTION_CUBES", &
841 : description="Controls the printing of the response functions ", &
842 9174 : print_level=high_print_level, add_last=add_last_numeric, filename="")
843 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
844 : description="The stride (X,Y,Z) used to write the cube file "// &
845 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
846 : " 1 number valid for all components.", &
847 9174 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
848 9174 : CALL section_add_keyword(print_key, keyword)
849 9174 : CALL keyword_release(keyword)
850 :
851 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LU_BOUNDS", &
852 : variants=(/"CUBES_LU"/), &
853 : description="The lower and upper index of the states to be printed as cube", &
854 : usage="CUBES_LU_BOUNDS integer integer", &
855 18348 : n_var=2, default_i_vals=(/0, -2/), type_of_var=integer_t)
856 9174 : CALL section_add_keyword(print_key, keyword)
857 9174 : CALL keyword_release(keyword)
858 :
859 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LIST", &
860 : description="Indexes of the states to be printed as cube files "// &
861 : "This keyword can be repeated several times "// &
862 : "(useful if you have to specify many indexes).", &
863 : usage="CUBES_LIST 1 2", &
864 9174 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
865 9174 : CALL section_add_keyword(print_key, keyword)
866 9174 : CALL keyword_release(keyword)
867 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
868 : description="append the cube files when they already exist", &
869 9174 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
870 9174 : CALL section_add_keyword(print_key, keyword)
871 9174 : CALL keyword_release(keyword)
872 :
873 9174 : CALL section_add_subsection(subsection, print_key)
874 9174 : CALL section_release(print_key)
875 :
876 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CHI_TENSOR", &
877 : description="Controls the printing of susceptibility", &
878 9174 : print_level=high_print_level, add_last=add_last_numeric, filename="")
879 9174 : CALL section_add_subsection(subsection, print_key)
880 9174 : CALL section_release(print_key)
881 :
882 : CALL cp_print_key_section_create(print_key, __LOCATION__, "SHIELDING_TENSOR", &
883 : description="Controls the printing of the chemical shift", &
884 9174 : print_level=low_print_level, add_last=add_last_numeric, filename="")
885 :
886 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS_LU_BOUNDS", &
887 : variants=(/"ATOMS_LU"/), &
888 : description="The lower and upper atomic index for which the tensor is printed", &
889 : usage="ATOMS_LU_BOUNDS integer integer", &
890 18348 : n_var=2, default_i_vals=(/0, -2/), type_of_var=integer_t)
891 9174 : CALL section_add_keyword(print_key, keyword)
892 9174 : CALL keyword_release(keyword)
893 :
894 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS_LIST", &
895 : description="list of atoms for which the shift is printed into a file ", &
896 : usage="LIST_ATOMS 1 2", n_var=-1, &
897 9174 : type_of_var=integer_t, repeats=.TRUE.)
898 9174 : CALL section_add_keyword(print_key, keyword)
899 9174 : CALL keyword_release(keyword)
900 :
901 9174 : CALL section_add_subsection(subsection, print_key)
902 9174 : CALL section_release(print_key)
903 :
904 9174 : CALL section_add_subsection(section, subsection)
905 9174 : CALL section_release(subsection)
906 :
907 9174 : NULLIFY (subsection)
908 9174 : CALL create_interp_section(subsection)
909 9174 : CALL section_add_subsection(section, subsection)
910 9174 : CALL section_release(subsection)
911 :
912 9174 : END SUBROUTINE create_nmr_section
913 :
914 : ! **************************************************************************************************
915 : !> \brief creates the input structure used to activate
916 : !> calculation of NMR spin-spin coupling (implementation not operating)
917 : !> Available properties : none
918 : !> \param section the section to create
919 : !> \author VW
920 : ! **************************************************************************************************
921 9174 : SUBROUTINE create_spin_spin_section(section)
922 : TYPE(section_type), POINTER :: section
923 :
924 : TYPE(keyword_type), POINTER :: keyword
925 : TYPE(section_type), POINTER :: print_key, subsection
926 :
927 9174 : NULLIFY (keyword, print_key, subsection)
928 :
929 9174 : CPASSERT(.NOT. ASSOCIATED(section))
930 : CALL section_create(section, __LOCATION__, name="spinspin", &
931 : description="Compute indirect spin-spin coupling constants.", &
932 9174 : n_keywords=5, n_subsections=1, repeats=.FALSE.)
933 :
934 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
935 : description="controls the activation of the nmr calculation", &
936 : usage="&SPINSPIN T", &
937 : default_l_val=.FALSE., &
938 9174 : lone_keyword_l_val=.TRUE.)
939 9174 : CALL section_add_keyword(section, keyword)
940 9174 : CALL keyword_release(keyword)
941 :
942 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_SPINSPIN", &
943 : description="Restart the spin-spin calculation from a previous run (NOT WORKING YET)", &
944 : usage="RESTART_SPINSPIN", default_l_val=.FALSE., &
945 9174 : lone_keyword_l_val=.TRUE.)
946 9174 : CALL section_add_keyword(section, keyword)
947 9174 : CALL keyword_release(keyword)
948 :
949 : CALL keyword_create(keyword, __LOCATION__, name="ISSC_ON_ATOM_LIST", &
950 : description="Atoms for which the issc is computed.", &
951 : usage="ISSC_ON_ATOM_LIST 1 2 10", &
952 9174 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
953 9174 : CALL section_add_keyword(section, keyword)
954 9174 : CALL keyword_release(keyword)
955 :
956 : CALL keyword_create(keyword, __LOCATION__, name="DO_FC", &
957 : description="Compute the Fermi contact contribution", &
958 : usage="DO_FC F", &
959 9174 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
960 9174 : CALL section_add_keyword(section, keyword)
961 9174 : CALL keyword_release(keyword)
962 :
963 : CALL keyword_create(keyword, __LOCATION__, name="DO_SD", &
964 : description="Compute the spin-dipolar contribution", &
965 : usage="DO_SD F", &
966 9174 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
967 9174 : CALL section_add_keyword(section, keyword)
968 9174 : CALL keyword_release(keyword)
969 :
970 : CALL keyword_create(keyword, __LOCATION__, name="DO_PSO", &
971 : description="Compute the paramagnetic spin-orbit contribution", &
972 : usage="DO_PSO F", &
973 9174 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
974 9174 : CALL section_add_keyword(section, keyword)
975 9174 : CALL keyword_release(keyword)
976 :
977 : CALL keyword_create(keyword, __LOCATION__, name="DO_DSO", &
978 : description="Compute the diamagnetic spin-orbit contribution (NOT YET IMPLEMENTED)", &
979 : usage="DO_DSO F", &
980 9174 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
981 9174 : CALL section_add_keyword(section, keyword)
982 9174 : CALL keyword_release(keyword)
983 :
984 9174 : NULLIFY (subsection)
985 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
986 : description="print results of the indirect spin-spin calculation", &
987 9174 : repeats=.FALSE.)
988 :
989 : CALL cp_print_key_section_create(print_key, __LOCATION__, "K_MATRIX", &
990 : description="Controls the printing of the indirect spin-spin matrix", &
991 9174 : print_level=low_print_level, add_last=add_last_numeric, filename="")
992 :
993 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS_LIST", &
994 : description="list of atoms for which the indirect spin-spin is printed into a file ", &
995 : usage="LIST_ATOMS 1 2", n_var=-1, &
996 9174 : type_of_var=integer_t, repeats=.TRUE.)
997 9174 : CALL section_add_keyword(print_key, keyword)
998 9174 : CALL keyword_release(keyword)
999 :
1000 9174 : CALL section_add_subsection(subsection, print_key)
1001 9174 : CALL section_release(print_key)
1002 :
1003 9174 : CALL section_add_subsection(section, subsection)
1004 9174 : CALL section_release(subsection)
1005 :
1006 9174 : NULLIFY (subsection)
1007 9174 : CALL create_interp_section(subsection)
1008 9174 : CALL section_add_subsection(section, subsection)
1009 9174 : CALL section_release(subsection)
1010 :
1011 9174 : END SUBROUTINE create_spin_spin_section
1012 :
1013 : ! **************************************************************************************************
1014 : !> \brief creates the input structure used to activate
1015 : !> calculation of EPR using
1016 : !> the induced current obtained from DFPT
1017 : !> Available properties : none
1018 : !> \param section the section to create
1019 : !> \author VW
1020 : ! **************************************************************************************************
1021 9174 : SUBROUTINE create_epr_section(section)
1022 : TYPE(section_type), POINTER :: section
1023 :
1024 : TYPE(keyword_type), POINTER :: keyword
1025 : TYPE(section_type), POINTER :: print_key, subsection, subsubsection
1026 :
1027 9174 : NULLIFY (keyword, print_key, subsection, subsubsection)
1028 :
1029 9174 : CPASSERT(.NOT. ASSOCIATED(section))
1030 : CALL section_create(section, __LOCATION__, name="EPR", &
1031 : description="The g tensor is calculated by DFPT ", &
1032 : n_keywords=5, n_subsections=1, repeats=.FALSE., &
1033 18348 : citations=(/Weber2009/))
1034 :
1035 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1036 : description="controls the activation of the epr calculation", &
1037 : usage="&EPR T", &
1038 : default_l_val=.FALSE., &
1039 9174 : lone_keyword_l_val=.TRUE.)
1040 9174 : CALL section_add_keyword(section, keyword)
1041 9174 : CALL keyword_release(keyword)
1042 :
1043 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_EPR", &
1044 : description="Restart the EPR calculation from a previous run (NOT WORKING)", &
1045 : usage="RESTART_EPR", default_l_val=.FALSE., &
1046 9174 : lone_keyword_l_val=.TRUE.)
1047 9174 : CALL section_add_keyword(section, keyword)
1048 9174 : CALL keyword_release(keyword)
1049 :
1050 9174 : NULLIFY (subsection)
1051 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
1052 : description="print results of epr calculation", &
1053 9174 : repeats=.FALSE.)
1054 :
1055 : CALL cp_print_key_section_create(print_key, __LOCATION__, "NABLAVKS_CUBES", &
1056 : description="Controls the printing of the components of nabla v_ks ", &
1057 9174 : print_level=high_print_level, add_last=add_last_numeric, filename="")
1058 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1059 : description="The stride (X,Y,Z) used to write the cube file "// &
1060 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1061 : " 1 number valid for all components.", &
1062 9174 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1063 9174 : CALL section_add_keyword(print_key, keyword)
1064 9174 : CALL keyword_release(keyword)
1065 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1066 : description="append the cube files when they already exist", &
1067 9174 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1068 9174 : CALL section_add_keyword(print_key, keyword)
1069 9174 : CALL keyword_release(keyword)
1070 :
1071 9174 : CALL section_add_subsection(subsection, print_key)
1072 9174 : CALL section_release(print_key)
1073 :
1074 : CALL cp_print_key_section_create(print_key, __LOCATION__, "G_TENSOR", &
1075 : description="Controls the printing of the g tensor", &
1076 9174 : print_level=high_print_level, add_last=add_last_numeric, filename="")
1077 9174 : CALL create_xc_section(subsubsection)
1078 9174 : CALL section_add_subsection(print_key, subsubsection)
1079 9174 : CALL section_release(subsubsection)
1080 :
1081 : CALL keyword_create(keyword, __LOCATION__, name="GAPW_MAX_ALPHA", &
1082 : description="Maximum alpha of GTH potentials allowed on the soft grids ", &
1083 9174 : usage="GAPW_MAX_ALPHA real", default_r_val=5.0_dp)
1084 9174 : CALL section_add_keyword(print_key, keyword)
1085 9174 : CALL keyword_release(keyword)
1086 :
1087 : CALL keyword_create(keyword, __LOCATION__, name="SOO_RHO_HARD", &
1088 : description="Whether or not to include the atomic parts of the density "// &
1089 : "in the SOO part of the g tensor", usage="SOO_RHO_HARD", &
1090 9174 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1091 9174 : CALL section_add_keyword(print_key, keyword)
1092 9174 : CALL keyword_release(keyword)
1093 :
1094 9174 : CALL section_add_subsection(subsection, print_key)
1095 9174 : CALL section_release(print_key)
1096 :
1097 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESPONSE_FUNCTION_CUBES", &
1098 : description="Controls the printing of the response functions ", &
1099 9174 : print_level=high_print_level, add_last=add_last_numeric, filename="")
1100 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1101 : description="The stride (X,Y,Z) used to write the cube file "// &
1102 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1103 : " 1 number valid for all components.", &
1104 9174 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1105 9174 : CALL section_add_keyword(print_key, keyword)
1106 9174 : CALL keyword_release(keyword)
1107 :
1108 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LU_BOUNDS", &
1109 : variants=(/"CUBES_LU"/), &
1110 : description="The lower and upper index of the states to be printed as cube", &
1111 : usage="CUBES_LU_BOUNDS integer integer", &
1112 18348 : n_var=2, default_i_vals=(/0, -2/), type_of_var=integer_t)
1113 9174 : CALL section_add_keyword(print_key, keyword)
1114 9174 : CALL keyword_release(keyword)
1115 :
1116 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LIST", &
1117 : description="Indexes of the states to be printed as cube files "// &
1118 : "This keyword can be repeated several times "// &
1119 : "(useful if you have to specify many indexes).", &
1120 : usage="CUBES_LIST 1 2", &
1121 9174 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1122 9174 : CALL section_add_keyword(print_key, keyword)
1123 9174 : CALL keyword_release(keyword)
1124 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1125 : description="append the cube files when they already exist", &
1126 9174 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1127 9174 : CALL section_add_keyword(print_key, keyword)
1128 9174 : CALL keyword_release(keyword)
1129 :
1130 9174 : CALL section_add_subsection(subsection, print_key)
1131 9174 : CALL section_release(print_key)
1132 :
1133 9174 : CALL section_add_subsection(section, subsection)
1134 9174 : CALL section_release(subsection)
1135 :
1136 9174 : NULLIFY (subsection)
1137 9174 : CALL create_interp_section(subsection)
1138 9174 : CALL section_add_subsection(section, subsection)
1139 9174 : CALL section_release(subsection)
1140 :
1141 9174 : END SUBROUTINE create_epr_section
1142 :
1143 : ! **************************************************************************************************
1144 : !> \brief creates the input structure used to activate
1145 : !> calculation of polarizability tensor DFPT
1146 : !> Available properties : none
1147 : !> \param section the section to create
1148 : !> \author SL
1149 : ! **************************************************************************************************
1150 9174 : SUBROUTINE create_polarizability_section(section)
1151 :
1152 : TYPE(section_type), POINTER :: section
1153 :
1154 : TYPE(keyword_type), POINTER :: keyword
1155 : TYPE(section_type), POINTER :: print_key, subsection
1156 :
1157 9174 : NULLIFY (keyword, print_key, subsection)
1158 :
1159 9174 : CPASSERT(.NOT. ASSOCIATED(section))
1160 : CALL section_create(section, __LOCATION__, name="POLAR", &
1161 : description="Compute polarizabilities.", &
1162 : n_keywords=5, n_subsections=1, repeats=.FALSE., &
1163 18348 : citations=(/Putrino2002/))
1164 :
1165 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1166 : description="controls the activation of the polarizability calculation", &
1167 : usage="&POLAR T", &
1168 : default_l_val=.FALSE., &
1169 9174 : lone_keyword_l_val=.TRUE.)
1170 9174 : CALL section_add_keyword(section, keyword)
1171 9174 : CALL keyword_release(keyword)
1172 :
1173 : CALL keyword_create(keyword, __LOCATION__, name="DO_RAMAN", &
1174 : description="Compute the electric-dipole--electric-dipole polarizability", &
1175 : usage="DO_RAMAN F", &
1176 : citations=(/Luber2014/), &
1177 18348 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1178 9174 : CALL section_add_keyword(section, keyword)
1179 9174 : CALL keyword_release(keyword)
1180 :
1181 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC_DIPOLE_OPERATOR", &
1182 : description="Type of dipole operator: Berry phase(T) or Local(F)", &
1183 : usage="PERIODIC_DIPOLE_OPERATOR T", &
1184 9174 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1185 9174 : CALL section_add_keyword(section, keyword)
1186 9174 : CALL keyword_release(keyword)
1187 :
1188 9174 : NULLIFY (subsection)
1189 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
1190 : description="print results of the polarizability calculation", &
1191 9174 : repeats=.FALSE.)
1192 :
1193 : CALL cp_print_key_section_create(print_key, __LOCATION__, "POLAR_MATRIX", &
1194 : description="Controls the printing of the polarizabilities", &
1195 9174 : print_level=low_print_level, add_last=add_last_numeric, filename="")
1196 :
1197 9174 : CALL section_add_subsection(subsection, print_key)
1198 9174 : CALL section_release(print_key)
1199 9174 : CALL section_add_subsection(section, subsection)
1200 9174 : CALL section_release(subsection)
1201 :
1202 9174 : NULLIFY (subsection)
1203 9174 : CALL create_interp_section(subsection)
1204 9174 : CALL section_add_subsection(section, subsection)
1205 9174 : CALL section_release(subsection)
1206 :
1207 9174 : END SUBROUTINE create_polarizability_section
1208 :
1209 : ! **************************************************************************************************
1210 : !> \brief creates the section for electron transfer coupling
1211 : !> \param section ...
1212 : !> \author fschiff
1213 : ! **************************************************************************************************
1214 9174 : SUBROUTINE create_et_coupling_section(section)
1215 : TYPE(section_type), POINTER :: section
1216 :
1217 : TYPE(keyword_type), POINTER :: keyword
1218 : TYPE(section_type), POINTER :: print_key, subsection
1219 :
1220 9174 : NULLIFY (keyword)
1221 9174 : CPASSERT(.NOT. ASSOCIATED(section))
1222 : CALL section_create(section, __LOCATION__, name="ET_COUPLING", &
1223 : description="specifies the two constraints/restraints for extracting ET coupling elements", &
1224 27522 : n_keywords=1, n_subsections=4, repeats=.FALSE., citations=(/Kondov2007, Futera2017/))
1225 :
1226 9174 : NULLIFY (subsection)
1227 9174 : CALL create_ddapc_restraint_section(subsection, "DDAPC_RESTRAINT_A")
1228 9174 : CALL section_add_subsection(section, subsection)
1229 9174 : CALL section_release(subsection)
1230 :
1231 9174 : NULLIFY (subsection)
1232 9174 : CALL create_ddapc_restraint_section(subsection, "DDAPC_RESTRAINT_B")
1233 9174 : CALL section_add_subsection(section, subsection)
1234 9174 : CALL section_release(subsection)
1235 :
1236 9174 : NULLIFY (subsection)
1237 9174 : CALL create_projection(subsection, "PROJECTION")
1238 9174 : CALL section_add_subsection(section, subsection)
1239 9174 : CALL section_release(subsection)
1240 :
1241 : CALL keyword_create(keyword, __LOCATION__, name="TYPE_OF_CONSTRAINT", &
1242 : description="Specifies the type of constraint", &
1243 : usage="TYPE_OF_CONSTRAINT DDAPC", &
1244 : enum_c_vals=s2a("NONE", "DDAPC"), &
1245 : enum_i_vals=(/do_no_et, do_et_ddapc/), &
1246 : enum_desc=s2a("NONE", "DDAPC Constraint"), &
1247 9174 : default_i_val=do_no_et)
1248 9174 : CALL section_add_keyword(section, keyword)
1249 9174 : CALL keyword_release(keyword)
1250 :
1251 9174 : NULLIFY (print_key)
1252 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
1253 : description="Controls the printing basic info about the method", &
1254 9174 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1255 9174 : CALL section_add_subsection(section, print_key)
1256 9174 : CALL section_release(print_key)
1257 :
1258 9174 : END SUBROUTINE create_et_coupling_section
1259 :
1260 : ! **************************************************************************************************
1261 : !> \brief defines input sections for specification of Hilbert space partitioning
1262 : !> in projection-operator approach of electronic coupling calulation
1263 : !> \param section pointer to the section data structure
1264 : !> \param section_name name of the projection section
1265 : !> \author Z. Futera (02.2017)
1266 : ! **************************************************************************************************
1267 9174 : SUBROUTINE create_projection(section, section_name)
1268 :
1269 : ! Routine arguments
1270 : TYPE(section_type), POINTER :: section
1271 : CHARACTER(len=*), INTENT(in) :: section_name
1272 :
1273 : TYPE(keyword_type), POINTER :: keyword
1274 : TYPE(section_type), POINTER :: print_key, section_block, section_print
1275 :
1276 : ! Routine name for dubug purposes
1277 :
1278 : ! Sanity check
1279 0 : CPASSERT(.NOT. ASSOCIATED(section))
1280 :
1281 : ! Initialization
1282 9174 : NULLIFY (keyword)
1283 9174 : NULLIFY (print_key)
1284 9174 : NULLIFY (section_block)
1285 9174 : NULLIFY (section_print)
1286 :
1287 : ! Input-file section definition
1288 : CALL section_create(section, __LOCATION__, name=TRIM(ADJUSTL(section_name)), &
1289 : description="Projection-operator approach fo ET coupling calculation", &
1290 9174 : n_keywords=0, n_subsections=2, repeats=.FALSE.)
1291 :
1292 : ! Subsection #0: Log printing
1293 : CALL cp_print_key_section_create(print_key, __LOCATION__, 'PROGRAM_RUN_INFO', &
1294 : description="Controls printing of data and informations to log file", &
1295 9174 : print_level=low_print_level, filename="__STD_OUT__")
1296 9174 : CALL section_add_subsection(section, print_key)
1297 9174 : CALL section_release(print_key)
1298 :
1299 : ! Subsection #1: Atomic blocks
1300 : CALL section_create(section_block, __LOCATION__, name='BLOCK', &
1301 : description="Part of the system (donor, acceptor, bridge,...)", &
1302 9174 : n_keywords=2, n_subsections=1, repeats=.TRUE.)
1303 9174 : CALL section_add_subsection(section, section_block)
1304 :
1305 : ! S#1 - Keyword #1: Atom IDs defining a Hilbert space block
1306 : CALL keyword_create(keyword, __LOCATION__, name='ATOMS', &
1307 : description="Array of atom IDs in the system part", &
1308 : usage="ATOMS {integer} {integer} .. {integer}", &
1309 9174 : n_var=-1, type_of_var=integer_t, repeats=.FALSE.)
1310 9174 : CALL section_add_keyword(section_block, keyword)
1311 9174 : CALL keyword_release(keyword)
1312 :
1313 : ! S#1 - Keyword #1: Atom IDs defining a Hilbert space block
1314 : CALL keyword_create(keyword, __LOCATION__, name='NELECTRON', &
1315 : description="Number of electrons expected in the system part", &
1316 9174 : usage="NELECTRON {integer}", default_i_val=0)
1317 9174 : CALL section_add_keyword(section_block, keyword)
1318 9174 : CALL keyword_release(keyword)
1319 :
1320 : ! S#1 - Subsection #1: Printing setting
1321 : CALL section_create(section_print, __LOCATION__, name='PRINT', &
1322 : description="Possible printing options in ET system part", &
1323 9174 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
1324 9174 : CALL section_add_subsection(section_block, section_print)
1325 :
1326 : ! S#1 - S#1 - Keyword #1: MO coefficient on specific atom
1327 : CALL keyword_create(keyword, __LOCATION__, name='MO_COEFF_ATOM', &
1328 : description="Print out MO coeffiecients on given atom", &
1329 : usage="MO_COEFF_ATOM {integer} {integer} .. {integer}", &
1330 9174 : type_of_var=integer_t, n_var=-1, repeats=.TRUE.)
1331 9174 : CALL section_add_keyword(section_print, keyword)
1332 9174 : CALL keyword_release(keyword)
1333 :
1334 : ! S#1 - S#1 - Keyword #1: MO coefficient of specific state
1335 : CALL keyword_create(keyword, __LOCATION__, name='MO_COEFF_ATOM_STATE', &
1336 : description="Print out MO coeffiecients of specific state", &
1337 : usage="MO_COEFF_ATOM_STATE {integer} {integer} .. {integer}", &
1338 9174 : type_of_var=integer_t, n_var=-1, repeats=.TRUE.)
1339 9174 : CALL section_add_keyword(section_print, keyword)
1340 9174 : CALL keyword_release(keyword)
1341 :
1342 : ! S#1 - S#1 - Subsection #1: Saving MOs to CUBE files
1343 : CALL cp_print_key_section_create(print_key, __LOCATION__, 'MO_CUBES', &
1344 : description="Controls saving of MO cube files", &
1345 9174 : print_level=high_print_level, filename="")
1346 :
1347 : ! S#1 - S#1 - S#1 - Keyword #1: Stride
1348 : CALL keyword_create(keyword, __LOCATION__, name='STRIDE', &
1349 : description="The stride (X,Y,Z) used to write the cube file", &
1350 : usage="STRIDE {integer} {integer} {integer}", n_var=-1, &
1351 9174 : default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1352 9174 : CALL section_add_keyword(print_key, keyword)
1353 9174 : CALL keyword_release(keyword)
1354 :
1355 : ! S#1 - S#1 - S#1 - Keyword #2: List of MO IDs
1356 : CALL keyword_create(keyword, __LOCATION__, name='MO_LIST', &
1357 : description="Indices of molecular orbitals to save", &
1358 : usage="MO_LIST {integer} {integer} .. {integer}", &
1359 9174 : type_of_var=integer_t, n_var=-1, repeats=.TRUE.)
1360 9174 : CALL section_add_keyword(print_key, keyword)
1361 9174 : CALL keyword_release(keyword)
1362 :
1363 : ! S#1 - S#1 - S#1 - Keyword #2: Number of unoccupied states
1364 : CALL keyword_create(keyword, __LOCATION__, name='NLUMO', &
1365 : description="Number of unoccupied molecular orbitals to save", &
1366 9174 : usage="NLUMO {integer}", default_i_val=1)
1367 9174 : CALL section_add_keyword(print_key, keyword)
1368 9174 : CALL keyword_release(keyword)
1369 :
1370 : ! S#1 - S#1 - S#1 - Keyword #3: Number of occupied states
1371 : CALL keyword_create(keyword, __LOCATION__, name='NHOMO', &
1372 : description="Number of occupied molecular orbitals to save", &
1373 9174 : usage="NHOMO {integer}", default_i_val=1)
1374 9174 : CALL section_add_keyword(print_key, keyword)
1375 9174 : CALL keyword_release(keyword)
1376 :
1377 9174 : CALL section_add_subsection(section_print, print_key)
1378 9174 : CALL section_release(print_key)
1379 :
1380 : ! S#1 - S#1 - Clean
1381 9174 : CALL section_release(section_print)
1382 :
1383 : ! S#1 - Clean
1384 9174 : CALL section_release(section_block)
1385 :
1386 : ! S#1 - Subsection #1: Printing setting
1387 : CALL section_create(section_print, __LOCATION__, name='PRINT', &
1388 : description="Possible printing options in ET", &
1389 9174 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
1390 9174 : CALL section_add_subsection(section, section_print)
1391 :
1392 : ! Print couplings
1393 : CALL cp_print_key_section_create(print_key, __LOCATION__, 'COUPLINGS', &
1394 : description="Controls printing couplings onto file", &
1395 9174 : print_level=low_print_level, filename="")
1396 :
1397 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1398 : description="append the files when they already exist", &
1399 9174 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1400 9174 : CALL section_add_keyword(print_key, keyword)
1401 9174 : CALL keyword_release(keyword)
1402 :
1403 9174 : CALL section_add_subsection(section_print, print_key)
1404 9174 : CALL section_release(print_key)
1405 :
1406 9174 : CALL section_release(section_print)
1407 :
1408 9174 : END SUBROUTINE create_projection
1409 :
1410 : ! **************************************************************************************************
1411 : !> \brief creates an input section for tddfpt calculation
1412 : !> \param section section to create
1413 : !> \par History
1414 : !> * 05.2016 forked from create_tddfpt_section [Sergey Chulkov]
1415 : !> * 08.2016 moved from module input_cp2k_dft [Sergey Chulkov]
1416 : ! **************************************************************************************************
1417 9174 : SUBROUTINE create_tddfpt2_section(section)
1418 : TYPE(section_type), POINTER :: section
1419 :
1420 : TYPE(keyword_type), POINTER :: keyword
1421 : TYPE(section_type), POINTER :: print_key, subsection
1422 :
1423 9174 : CPASSERT(.NOT. ASSOCIATED(section))
1424 : CALL section_create(section, __LOCATION__, name="TDDFPT", &
1425 : description="Parameters needed to set up the Time-Dependent "// &
1426 : "Density Functional Perturbation Theory. "// &
1427 : "Current implementation works for hybrid functionals. "// &
1428 : "Can be used with Gaussian and Plane Waves (GPW) method only.", &
1429 : n_keywords=12, n_subsections=4, repeats=.FALSE., &
1430 18348 : citations=(/Iannuzzi2005/))
1431 :
1432 9174 : NULLIFY (keyword, print_key, subsection)
1433 :
1434 : CALL keyword_create(keyword, __LOCATION__, &
1435 : name="_SECTION_PARAMETERS_", &
1436 : description="Controls the activation of the TDDFPT procedure", &
1437 : default_l_val=.FALSE., &
1438 9174 : lone_keyword_l_val=.TRUE.)
1439 9174 : CALL section_add_keyword(section, keyword)
1440 9174 : CALL keyword_release(keyword)
1441 :
1442 : ! Integer
1443 : CALL keyword_create(keyword, __LOCATION__, name="NSTATES", &
1444 : description="Number of excited states to converge.", &
1445 : n_var=1, type_of_var=integer_t, &
1446 9174 : default_i_val=1)
1447 9174 : CALL section_add_keyword(section, keyword)
1448 9174 : CALL keyword_release(keyword)
1449 :
1450 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1451 : description="Maximal number of iterations to be performed.", &
1452 : n_var=1, type_of_var=integer_t, &
1453 9174 : default_i_val=50)
1454 9174 : CALL section_add_keyword(section, keyword)
1455 9174 : CALL keyword_release(keyword)
1456 :
1457 : CALL keyword_create(keyword, __LOCATION__, name="MAX_KV", &
1458 : description="Maximal number of Krylov space vectors. "// &
1459 : "Davidson iterations will be restarted upon reaching this limit.", &
1460 : n_var=1, type_of_var=integer_t, &
1461 9174 : default_i_val=5000)
1462 9174 : CALL section_add_keyword(section, keyword)
1463 9174 : CALL keyword_release(keyword)
1464 :
1465 : CALL keyword_create(keyword, __LOCATION__, name="NLUMO", &
1466 : description="Number of unoccupied orbitals to consider. "// &
1467 : "Default is to use all unoccupied orbitals (-1).", &
1468 : n_var=1, type_of_var=integer_t, &
1469 9174 : default_i_val=-1)
1470 9174 : CALL section_add_keyword(section, keyword)
1471 9174 : CALL keyword_release(keyword)
1472 :
1473 : CALL keyword_create(keyword, __LOCATION__, name="NPROC_STATE", &
1474 : description="Number of MPI processes to be used per excited state. "// &
1475 : "Default is to use all processors (0).", &
1476 : n_var=1, type_of_var=integer_t, &
1477 9174 : default_i_val=0)
1478 9174 : CALL section_add_keyword(section, keyword)
1479 9174 : CALL keyword_release(keyword)
1480 :
1481 : ! kernel type
1482 : CALL keyword_create(keyword, __LOCATION__, name="KERNEL", &
1483 : description="Options to compute the kernel", &
1484 : usage="KERNEL FULL", &
1485 : enum_c_vals=s2a("FULL", "sTDA", "NONE"), &
1486 : enum_i_vals=(/tddfpt_kernel_full, tddfpt_kernel_stda, tddfpt_kernel_none/), &
1487 9174 : default_i_val=tddfpt_kernel_full)
1488 9174 : CALL section_add_keyword(section, keyword)
1489 9174 : CALL keyword_release(keyword)
1490 :
1491 : CALL keyword_create(keyword, __LOCATION__, name="OE_CORR", &
1492 : description="Orbital energy correction potential.", &
1493 : enum_c_vals=s2a("NONE", "LB94", "GLLB", "SAOP", "SHIFT"), &
1494 : enum_i_vals=(/oe_none, oe_lb, oe_gllb, oe_saop, oe_shift/), &
1495 : enum_desc=s2a("No orbital correction scheme is used", &
1496 : "van Leeuwen and Baerends. PRA, 49:2421, 1994", &
1497 : "Gritsenko, van Leeuwen, van Lenthe, Baerends. PRA, 51:1944, 1995", &
1498 : "Gritsenko, Schipper, Baerends. Chem. Phys. Lett., 302:199, 1999", &
1499 : "Constant shift of virtual and/or open-shell orbitals"), &
1500 9174 : default_i_val=oe_none)
1501 9174 : CALL section_add_keyword(section, keyword)
1502 9174 : CALL keyword_release(keyword)
1503 :
1504 : ! SHIFTS
1505 : CALL keyword_create(keyword, __LOCATION__, name="EV_SHIFT", &
1506 : variants=s2a("VIRTUAL_SHIFT"), &
1507 : description="Constant shift of virtual state eigenvalues.", &
1508 : usage="EV_SHIFT 0.500", &
1509 : n_var=1, type_of_var=real_t, &
1510 : unit_str="eV", &
1511 9174 : default_r_val=0.0_dp)
1512 9174 : CALL section_add_keyword(section, keyword)
1513 9174 : CALL keyword_release(keyword)
1514 : !
1515 : CALL keyword_create(keyword, __LOCATION__, name="EOS_SHIFT", &
1516 : variants=s2a("OPEN_SHELL_SHIFT"), &
1517 : description="Constant shift of open shell eigenvalues.", &
1518 : usage="EOS_SHIFT 0.200", &
1519 : n_var=1, type_of_var=real_t, &
1520 : unit_str="eV", &
1521 9174 : default_r_val=0.0_dp)
1522 9174 : CALL section_add_keyword(section, keyword)
1523 9174 : CALL keyword_release(keyword)
1524 :
1525 : ! Real
1526 : CALL keyword_create(keyword, __LOCATION__, name="CONVERGENCE", &
1527 : description="Target accuracy for excited state energies.", &
1528 : n_var=1, type_of_var=real_t, unit_str="hartree", &
1529 9174 : default_r_val=1.0e-5_dp)
1530 9174 : CALL section_add_keyword(section, keyword)
1531 9174 : CALL keyword_release(keyword)
1532 :
1533 : CALL keyword_create(keyword, __LOCATION__, name="MIN_AMPLITUDE", &
1534 : description="The smallest excitation amplitude to print.", &
1535 : n_var=1, type_of_var=real_t, &
1536 9174 : default_r_val=5.0e-2_dp)
1537 9174 : CALL section_add_keyword(section, keyword)
1538 9174 : CALL keyword_release(keyword)
1539 :
1540 : CALL keyword_create(keyword, __LOCATION__, name="ORTHOGONAL_EPS", &
1541 : description="The largest possible overlap between the ground state and "// &
1542 : "orthogonalised excited state wave-functions. Davidson iterations "// &
1543 : "will be restarted when the overlap goes beyond this threshold in "// &
1544 : "order to prevent numerical instability.", &
1545 : n_var=1, type_of_var=real_t, &
1546 9174 : default_r_val=1.0e-4_dp)
1547 9174 : CALL section_add_keyword(section, keyword)
1548 9174 : CALL keyword_release(keyword)
1549 :
1550 : ! Logical
1551 : CALL keyword_create(keyword, __LOCATION__, name="RESTART", &
1552 : description="Restart the TDDFPT calculation if a restart file exists", &
1553 : n_var=1, type_of_var=logical_t, &
1554 9174 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1555 9174 : CALL section_add_keyword(section, keyword)
1556 9174 : CALL keyword_release(keyword)
1557 :
1558 : CALL keyword_create(keyword, __LOCATION__, name="RKS_TRIPLETS", &
1559 : description="Compute triplet excited states using spin-unpolarised molecular orbitals.", &
1560 : n_var=1, type_of_var=logical_t, &
1561 9174 : default_l_val=.FALSE.)
1562 9174 : CALL section_add_keyword(section, keyword)
1563 9174 : CALL keyword_release(keyword)
1564 :
1565 : CALL keyword_create(keyword, __LOCATION__, name="ADMM_KERNEL_XC_CORRECTION", &
1566 : description="Use/Ignore ADMM correction xc functional for TD kernel. "// &
1567 : "XC correction functional is defined in ground state XC section.", &
1568 : n_var=1, type_of_var=logical_t, &
1569 9174 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1570 9174 : CALL section_add_keyword(section, keyword)
1571 9174 : CALL keyword_release(keyword)
1572 :
1573 : CALL keyword_create(keyword, __LOCATION__, name="ADMM_KERNEL_CORRECTION_SYMMETRIC", &
1574 : description="ADMM correction functional in kernel is applied symmetrically. "// &
1575 : "Original implementation is using a non-symmetric formula.", &
1576 : n_var=1, type_of_var=logical_t, &
1577 9174 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1578 9174 : CALL section_add_keyword(section, keyword)
1579 9174 : CALL keyword_release(keyword)
1580 :
1581 : CALL keyword_create(keyword, __LOCATION__, name="DO_LRIGPW", &
1582 : description="Local resolution of identity for Coulomb contribution.", &
1583 : n_var=1, type_of_var=logical_t, &
1584 9174 : default_l_val=.FALSE.)
1585 9174 : CALL section_add_keyword(section, keyword)
1586 9174 : CALL keyword_release(keyword)
1587 :
1588 : CALL keyword_create(keyword, __LOCATION__, name="AUTO_BASIS", &
1589 : description="Specify size of automatically generated auxiliary basis sets: "// &
1590 : "Options={small,medium,large,huge}", &
1591 : usage="AUTO_BASIS {basis_type} {basis_size}", &
1592 27522 : type_of_var=char_t, repeats=.TRUE., n_var=-1, default_c_vals=(/"X", "X"/))
1593 9174 : CALL section_add_keyword(section, keyword)
1594 9174 : CALL keyword_release(keyword)
1595 :
1596 : ! Strings
1597 : CALL keyword_create(keyword, __LOCATION__, name="WFN_RESTART_FILE_NAME", &
1598 : variants=(/"RESTART_FILE_NAME"/), &
1599 : description="Name of the wave function restart file, may include a path."// &
1600 : " If no file is specified, the default is to open the file as generated by"// &
1601 : " the wave function restart print key.", &
1602 : usage="WFN_RESTART_FILE_NAME <FILENAME>", &
1603 18348 : type_of_var=lchar_t)
1604 9174 : CALL section_add_keyword(section, keyword)
1605 9174 : CALL keyword_release(keyword)
1606 :
1607 : ! DIPOLE subsection
1608 : CALL section_create(subsection, __LOCATION__, name="DIPOLE_MOMENTS", &
1609 : description="Parameters to compute oscillator strengths in the dipole approximation.", &
1610 9174 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
1611 :
1612 : CALL keyword_create(keyword, __LOCATION__, name="DIPOLE_FORM", &
1613 : description="Form of dipole transition integrals.", &
1614 : enum_c_vals=s2a("BERRY", "LENGTH", "VELOCITY"), &
1615 : enum_desc=s2a("Based on Berry phase formula (valid for fully periodic molecular systems only)", &
1616 : "Length form ⟨ i | r | j ⟩ (valid for non-periodic molecular systems only)", &
1617 : "Velocity form ⟨ i | d/dr | j ⟩"), &
1618 : enum_i_vals=(/tddfpt_dipole_berry, tddfpt_dipole_length, tddfpt_dipole_velocity/), &
1619 9174 : default_i_val=tddfpt_dipole_velocity)
1620 9174 : CALL section_add_keyword(subsection, keyword)
1621 9174 : CALL keyword_release(keyword)
1622 :
1623 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE", &
1624 : description="Reference point to calculate electric "// &
1625 : "dipole moments using the dipole integrals in the length form.", &
1626 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1627 : enum_desc=s2a("Use Center of Mass", &
1628 : "Use Center of Atomic Charges", &
1629 : "Use User-defined Point", &
1630 : "Use Origin of Coordinate System"), &
1631 : enum_i_vals=(/use_mom_ref_com, &
1632 : use_mom_ref_coac, &
1633 : use_mom_ref_user, &
1634 : use_mom_ref_zero/), &
1635 9174 : default_i_val=use_mom_ref_com)
1636 9174 : CALL section_add_keyword(subsection, keyword)
1637 9174 : CALL keyword_release(keyword)
1638 :
1639 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT", &
1640 : description="User-defined reference point.", &
1641 : usage="REFERENCE_POINT x y z", &
1642 9174 : repeats=.FALSE., n_var=3, type_of_var=real_t, unit_str='bohr')
1643 9174 : CALL section_add_keyword(subsection, keyword)
1644 9174 : CALL keyword_release(keyword)
1645 :
1646 9174 : CALL section_add_subsection(section, subsection)
1647 9174 : CALL section_release(subsection)
1648 :
1649 : ! SOC functional
1650 :
1651 : CALL section_create(subsection, __LOCATION__, name="SOC", &
1652 : description="Is jet to be implemented", &
1653 9174 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
1654 :
1655 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1656 : variants=s2a("EPS_FILTER_MATRIX"), &
1657 : description="The threshold used for sparse matrix operations", &
1658 : usage="EPS_FILTER {real}", &
1659 : type_of_var=real_t, &
1660 9174 : default_r_val=1.0E-10_dp)
1661 9174 : CALL section_add_keyword(subsection, keyword)
1662 9174 : CALL keyword_release(keyword)
1663 :
1664 : CALL keyword_create(keyword, __LOCATION__, name="GRID", &
1665 : variants=(/"ATOMIC_GRID"/), &
1666 : description="Specification of the atomic angular and radial grids for "// &
1667 : "a atomic kind. This keyword must be repeated for all kinds! "// &
1668 : "Usage: GRID < LEBEDEV_GRID > < RADIAL_GRID >", &
1669 : usage="GRID {string} {integer} {integer}", &
1670 18348 : n_var=3, type_of_var=char_t, repeats=.TRUE.)
1671 9174 : CALL section_add_keyword(subsection, keyword)
1672 9174 : CALL keyword_release(keyword)
1673 :
1674 9174 : CALL section_add_subsection(section, subsection)
1675 9174 : CALL section_release(subsection)
1676 :
1677 : ! kernel XC functional
1678 9174 : CALL create_xc_section(subsection)
1679 9174 : CALL section_add_subsection(section, subsection)
1680 9174 : CALL section_release(subsection)
1681 :
1682 : ! MGRID subsection
1683 9174 : CALL create_mgrid_section(subsection, create_subsections=.FALSE.)
1684 9174 : CALL section_add_subsection(section, subsection)
1685 9174 : CALL section_release(subsection)
1686 :
1687 : ! sTDA subsection
1688 9174 : CALL create_stda_section(subsection)
1689 9174 : CALL section_add_subsection(section, subsection)
1690 9174 : CALL section_release(subsection)
1691 :
1692 : ! LRI subsection
1693 9174 : CALL create_lrigpw_section(subsection)
1694 9174 : CALL section_add_subsection(section, subsection)
1695 9174 : CALL section_release(subsection)
1696 :
1697 : ! LINRES section
1698 9174 : CALL create_linres_section(subsection, create_subsections=.FALSE., default_set_tdlr=.TRUE.)
1699 9174 : CALL section_add_subsection(section, subsection)
1700 9174 : CALL section_release(subsection)
1701 :
1702 : ! PRINT subsection
1703 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
1704 9174 : description="Printing of information during the TDDFT run.", repeats=.FALSE.)
1705 :
1706 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="PROGRAM_BANNER", &
1707 : description="Controls the printing of the banner for TDDFPT program", &
1708 9174 : print_level=silent_print_level, filename="__STD_OUT__")
1709 9174 : CALL section_add_subsection(subsection, print_key)
1710 9174 : CALL section_release(print_key)
1711 :
1712 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="GUESS_VECTORS", &
1713 : description="Controls the printing of initial guess vectors.", &
1714 9174 : print_level=low_print_level, filename="__STD_OUT__")
1715 9174 : CALL section_add_subsection(subsection, print_key)
1716 9174 : CALL section_release(print_key)
1717 :
1718 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="ITERATION_INFO", &
1719 : description="Controls the printing of basic iteration information "// &
1720 : "during the TDDFT run.", &
1721 9174 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1722 9174 : CALL section_add_subsection(subsection, print_key)
1723 9174 : CALL section_release(print_key)
1724 :
1725 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="DETAILED_ENERGY", &
1726 : description="Controls the printing of detailed energy information "// &
1727 : "during the TDDFT run.", &
1728 9174 : print_level=medium_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1729 9174 : CALL section_add_subsection(subsection, print_key)
1730 9174 : CALL section_release(print_key)
1731 :
1732 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="BASIS_SET_FILE", &
1733 : description="Controls the printing of a file with all basis sets used.", &
1734 9174 : print_level=debug_print_level, filename="BASIS_SETS")
1735 9174 : CALL section_add_subsection(subsection, print_key)
1736 9174 : CALL section_release(print_key)
1737 :
1738 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="RESTART", &
1739 : description="Controls the dumping of the MO restart file during TDDFPT. "// &
1740 : "By default keeps a short history of three restarts.", &
1741 : print_level=low_print_level, common_iter_levels=3, &
1742 : each_iter_names=s2a("TDDFT_SCF"), each_iter_values=(/10/), &
1743 9174 : add_last=add_last_numeric, filename="RESTART")
1744 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
1745 : description="Specifies the maximum number of backup copies.", &
1746 : usage="BACKUP_COPIES {int}", &
1747 9174 : default_i_val=1)
1748 9174 : CALL section_add_keyword(print_key, keyword)
1749 9174 : CALL keyword_release(keyword)
1750 9174 : CALL section_add_subsection(subsection, print_key)
1751 9174 : CALL section_release(print_key)
1752 :
1753 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="NTO_ANALYSIS", &
1754 : description="Perform a natural transition orbital analysis.", &
1755 9174 : print_level=medium_print_level)
1756 : CALL keyword_create(keyword, __LOCATION__, name="THRESHOLD", &
1757 : description="Threshold for sum of NTO eigenvalues considered", &
1758 : usage="Threshold 0.95", &
1759 : n_var=1, &
1760 : type_of_var=real_t, &
1761 9174 : default_r_val=0.975_dp)
1762 9174 : CALL section_add_keyword(print_key, keyword)
1763 9174 : CALL keyword_release(keyword)
1764 : CALL keyword_create(keyword, __LOCATION__, name="INTENSITY_THRESHOLD", &
1765 : description="Threshold for oscillator strength to screen states.", &
1766 : usage="Intensity_threshold 0.01", &
1767 : n_var=1, &
1768 : type_of_var=real_t, &
1769 9174 : default_r_val=0.0_dp)
1770 9174 : CALL section_add_keyword(print_key, keyword)
1771 9174 : CALL keyword_release(keyword)
1772 : CALL keyword_create(keyword, __LOCATION__, name="STATE_LIST", &
1773 : description="Specifies a list of states for the NTO calculations.", &
1774 : usage="STATE_LIST {integer} {integer} .. {integer}", &
1775 9174 : n_var=-1, type_of_var=integer_t)
1776 9174 : CALL section_add_keyword(print_key, keyword)
1777 9174 : CALL keyword_release(keyword)
1778 : CALL keyword_create(keyword, __LOCATION__, name="CUBE_FILES", &
1779 : description="Print NTOs on Cube Files", &
1780 : usage="CUBE_FILES {logical}", repeats=.FALSE., n_var=1, &
1781 9174 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1782 9174 : CALL section_add_keyword(print_key, keyword)
1783 9174 : CALL keyword_release(keyword)
1784 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1785 : description="The stride (X,Y,Z) used to write the cube file "// &
1786 : "(larger values result in smaller cube files). Provide 3 numbers (for X,Y,Z) or"// &
1787 : " 1 number valid for all components.", &
1788 9174 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1789 9174 : CALL section_add_keyword(print_key, keyword)
1790 9174 : CALL keyword_release(keyword)
1791 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1792 : description="append the cube files when they already exist", &
1793 9174 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1794 9174 : CALL section_add_keyword(print_key, keyword)
1795 9174 : CALL keyword_release(keyword)
1796 9174 : CALL section_add_subsection(subsection, print_key)
1797 9174 : CALL section_release(print_key)
1798 :
1799 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MOS_MOLDEN", &
1800 : description="Write the NTO in Molden file format, for visualisation.", &
1801 9174 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MOS")
1802 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1803 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1804 : usage="NDIGITS {int}", &
1805 9174 : default_i_val=3)
1806 9174 : CALL section_add_keyword(print_key, keyword)
1807 9174 : CALL keyword_release(keyword)
1808 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1809 : description="Representation of Gaussian-type orbitals", &
1810 : default_i_val=gto_spherical, &
1811 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1812 : enum_desc=s2a( &
1813 : "Cartesian Gaussian orbitals. Use with caution", &
1814 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1815 9174 : enum_i_vals=(/gto_cartesian, gto_spherical/))
1816 9174 : CALL section_add_keyword(print_key, keyword)
1817 9174 : CALL keyword_release(keyword)
1818 9174 : CALL section_add_subsection(subsection, print_key)
1819 9174 : CALL section_release(print_key)
1820 :
1821 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="NAMD_PRINT", &
1822 : description="Controls the printout required for NAMD with NEWTONX.", &
1823 9174 : print_level=debug_print_level + 1, filename="CP2K_NEWTONX")
1824 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_VIRTUALS", &
1825 : description="Print occupied AND virtual molecular orbital coefficients", &
1826 9174 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1827 9174 : CALL section_add_keyword(print_key, keyword)
1828 9174 : CALL keyword_release(keyword)
1829 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_PHASES", &
1830 : description="Print phases of occupied and virtuals MOs.", &
1831 9174 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1832 9174 : CALL section_add_keyword(print_key, keyword)
1833 9174 : CALL keyword_release(keyword)
1834 : CALL keyword_create(keyword, __LOCATION__, name="SCALE_WITH_PHASES", &
1835 : description="Scale ES eigenvectors with phases of occupied and virtuals MOs.", &
1836 9174 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1837 9174 : CALL section_add_keyword(print_key, keyword)
1838 9174 : CALL keyword_release(keyword)
1839 9174 : CALL section_add_subsection(subsection, print_key)
1840 9174 : CALL section_release(print_key)
1841 :
1842 : !! SOC PRINT SECTION
1843 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="SOC_PRINT", &
1844 : description="Controls the printout of the tddfpt2_soc modul", &
1845 9174 : print_level=debug_print_level + 1, filename="SOC")
1846 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_eV", &
1847 : description="Will detrement if output in eVolt will be printef.", &
1848 9174 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1849 9174 : CALL section_add_keyword(print_key, keyword)
1850 9174 : CALL keyword_release(keyword)
1851 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_wn", &
1852 : description="Will detrement if output in wavenumbers will be printed.", &
1853 9174 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1854 9174 : CALL section_add_keyword(print_key, keyword)
1855 9174 : CALL keyword_release(keyword)
1856 : CALL keyword_create(keyword, __LOCATION__, name="SPLITTING", &
1857 : description="Will add the SOC-Splitting as additional output", &
1858 9174 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1859 9174 : CALL section_add_keyword(print_key, keyword)
1860 9174 : CALL keyword_release(keyword)
1861 : CALL keyword_create(keyword, __LOCATION__, name="SOME", &
1862 : description="Will add the SOC-Matrix as additional output in a different file", &
1863 9174 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1864 9174 : CALL section_add_keyword(print_key, keyword)
1865 9174 : CALL keyword_release(keyword)
1866 9174 : CALL section_add_subsection(subsection, print_key)
1867 9174 : CALL section_release(print_key)
1868 :
1869 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="FORCES", &
1870 : description="Controls the calculation and printing of excited state forces. "// &
1871 : "This needs a RUN_TYPE that includes force evaluation, e.g. ENERGY_FORCE", &
1872 9174 : print_level=debug_print_level, filename="TDFORCE")
1873 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
1874 : description="Specifies a list of states for the force calculations.", &
1875 : usage="LIST {integer} {integer} .. {integer}", repeats=.TRUE., &
1876 9174 : n_var=-1, type_of_var=integer_t)
1877 9174 : CALL section_add_keyword(print_key, keyword)
1878 9174 : CALL keyword_release(keyword)
1879 : CALL keyword_create(keyword, __LOCATION__, name="THRESHOLD", &
1880 : description="Threshold for oszillator strength to screen states.", &
1881 : usage="Threshold 0.01", &
1882 : n_var=1, &
1883 : type_of_var=real_t, &
1884 9174 : default_r_val=0.0_dp)
1885 9174 : CALL section_add_keyword(print_key, keyword)
1886 9174 : CALL keyword_release(keyword)
1887 9174 : CALL section_add_subsection(subsection, print_key)
1888 9174 : CALL section_release(print_key)
1889 :
1890 9174 : CALL section_add_subsection(section, subsection)
1891 9174 : CALL section_release(subsection)
1892 :
1893 9174 : END SUBROUTINE create_tddfpt2_section
1894 :
1895 : ! **************************************************************************************************
1896 : !> \brief creates the stda input section (simplified Tamm Dancoff Approximation)
1897 : !> \param section the section to create
1898 : ! **************************************************************************************************
1899 9174 : SUBROUTINE create_stda_section(section)
1900 : TYPE(section_type), POINTER :: section
1901 :
1902 : TYPE(keyword_type), POINTER :: keyword
1903 :
1904 9174 : CPASSERT(.NOT. ASSOCIATED(section))
1905 : CALL section_create(section, __LOCATION__, name="sTDA", &
1906 : description="parameters needed and setup for sTDA calculations", &
1907 9174 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
1908 9174 : NULLIFY (keyword)
1909 :
1910 : CALL keyword_create(keyword, __LOCATION__, name="FRACTION", &
1911 : variants=(/"HFX_FRACTION"/), &
1912 : description="The fraction of TB Hartree-Fock exchange to use in the Kernel. "// &
1913 : "0.0 implies no HFX part is used in the kernel. ", &
1914 18348 : usage="FRACTION 0.0", default_r_val=0.0_dp)
1915 9174 : CALL section_add_keyword(section, keyword)
1916 9174 : CALL keyword_release(keyword)
1917 :
1918 : ! even if scaling parameter for exchange FRACTION (see above) is zero, the semi-empirical electron repulsion
1919 : ! operator for exchange is not, so that a keyword is required to switch off sTDA exchange (if wanted)
1920 : CALL keyword_create(keyword, __LOCATION__, name="DO_EXCHANGE", &
1921 : description="Explicitly including or switching off sTDA exchange", &
1922 9174 : usage="DO_EXCHANGE", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1923 9174 : CALL section_add_keyword(section, keyword)
1924 9174 : CALL keyword_release(keyword)
1925 :
1926 : CALL keyword_create(keyword, __LOCATION__, name="DO_EWALD", &
1927 : description="Use Ewald type method for Coulomb interaction", &
1928 9174 : usage="DO_EWALD", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1929 9174 : CALL section_add_keyword(section, keyword)
1930 9174 : CALL keyword_release(keyword)
1931 :
1932 : CALL keyword_create(keyword, __LOCATION__, name="EPS_TD_FILTER", &
1933 : description="Threshold for filtering the transition density matrix", &
1934 9174 : usage="EPS_TD_FILTER epsf", default_r_val=1.e-10_dp)
1935 9174 : CALL section_add_keyword(section, keyword)
1936 9174 : CALL keyword_release(keyword)
1937 :
1938 : CALL keyword_create(keyword, __LOCATION__, name="MATAGA_NISHIMOTO_CEXP", &
1939 : description="Exponent used in Mataga-Nishimoto formula for Coulomb (alpha). "// &
1940 : "Default value is method dependent!", &
1941 9174 : usage="MATAGA_NISHIMOTO_CEXP cexp", default_r_val=-99.0_dp)
1942 9174 : CALL section_add_keyword(section, keyword)
1943 9174 : CALL keyword_release(keyword)
1944 :
1945 : CALL keyword_create(keyword, __LOCATION__, name="MATAGA_NISHIMOTO_XEXP", &
1946 : description="Exponent used in Mataga-Nishimoto formula for Exchange (beta). "// &
1947 : "Default value is method dependent!", &
1948 9174 : usage="MATAGA_NISHIMOTO_XEXP xexp", default_r_val=-99.0_dp)
1949 9174 : CALL section_add_keyword(section, keyword)
1950 9174 : CALL keyword_release(keyword)
1951 :
1952 : CALL keyword_create(keyword, __LOCATION__, name="COULOMB_SR_CUT", &
1953 : description="Maximum range of short range part of Coulomb interaction.", &
1954 9174 : usage="COULOMB_SR_CUT rcut", default_r_val=20.0_dp)
1955 9174 : CALL section_add_keyword(section, keyword)
1956 9174 : CALL keyword_release(keyword)
1957 :
1958 : CALL keyword_create(keyword, __LOCATION__, name="COULOMB_SR_EPS", &
1959 : description="Threshold for short range part of Coulomb interaction.", &
1960 9174 : usage="COULOMB_SR_EPS sreps", default_r_val=1.e-03_dp)
1961 9174 : CALL section_add_keyword(section, keyword)
1962 9174 : CALL keyword_release(keyword)
1963 :
1964 9174 : END SUBROUTINE create_stda_section
1965 :
1966 : ! **************************************************************************************************
1967 : !> \brief creates an input section for electronic band structure calculations
1968 : !> \param section section to create
1969 : !> \par History
1970 : !> * 07.2023 created [Jan Wilhelm]
1971 : ! **************************************************************************************************
1972 9174 : SUBROUTINE create_bandstructure_section(section)
1973 : TYPE(section_type), POINTER :: section
1974 :
1975 : TYPE(keyword_type), POINTER :: keyword
1976 : TYPE(section_type), POINTER :: subsection
1977 :
1978 9174 : CPASSERT(.NOT. ASSOCIATED(section))
1979 : CALL section_create(section, __LOCATION__, name="BANDSTRUCTURE", &
1980 : description="Parameters needed to set up a calculation for "// &
1981 : "electronic level energies of molecules and the electronic band "// &
1982 : "structure of materials from post-SCF schemes (GW, perturbative "// &
1983 : "spin-orbit coupling). Also, the density of states (DOS), "// &
1984 : "projected density of states (PDOS), local density of states (LDOS), "// &
1985 : "local valence band maximum (LVBM), local conduction band minimum "// &
1986 : "(LCBM) and local band gap can be calculated. Please note that "// &
1987 : "all methods in this section start from a Gamma-only DFT SCF. "// &
1988 : "You need to make sure that the cell chosen in the DFT SCF is "// &
1989 : "converged in the cell size. Band structures are computed "// &
1990 : "for the primitive cell (i.e. the smallest possible unit cell of "// &
1991 : "the input structure which is detected automatically). Moreover, "// &
1992 : "spin-orbit coupling (SOC) on eigenvalues and band structures is "// &
1993 : "available using Hartwigsen-Goedecker-Hutter "// &
1994 : "pseudopotentials.", &
1995 9174 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
1996 :
1997 9174 : NULLIFY (keyword, subsection)
1998 : CALL keyword_create(keyword, __LOCATION__, &
1999 : name="_SECTION_PARAMETERS_", &
2000 : description="Controls the activation of the band structure calculation.", &
2001 : default_l_val=.FALSE., &
2002 9174 : lone_keyword_l_val=.TRUE.)
2003 9174 : CALL section_add_keyword(section, keyword)
2004 9174 : CALL keyword_release(keyword)
2005 :
2006 : ! here we generate a subsection for getting a k-point path for the bandstructure
2007 9174 : CALL create_kpoint_set_section(subsection, "BANDSTRUCTURE_PATH")
2008 9174 : CALL section_add_subsection(section, subsection)
2009 9174 : CALL section_release(subsection)
2010 :
2011 9174 : CALL create_gw_section(subsection)
2012 9174 : CALL section_add_subsection(section, subsection)
2013 9174 : CALL section_release(subsection)
2014 :
2015 9174 : CALL create_soc_section(subsection)
2016 9174 : CALL section_add_subsection(section, subsection)
2017 9174 : CALL section_release(subsection)
2018 :
2019 9174 : CALL create_dos_section(subsection)
2020 9174 : CALL section_add_subsection(section, subsection)
2021 9174 : CALL section_release(subsection)
2022 :
2023 9174 : END SUBROUTINE create_bandstructure_section
2024 :
2025 : ! **************************************************************************************************
2026 : !> \brief creates an input section for a GW calculation for the electronic band structure
2027 : !> \param section section to create
2028 : !> \par History
2029 : !> * 07.2023 created [Jan Wilhelm]
2030 : ! **************************************************************************************************
2031 9174 : SUBROUTINE create_gw_section(section)
2032 : TYPE(section_type), POINTER :: section
2033 :
2034 : TYPE(keyword_type), POINTER :: keyword
2035 : TYPE(section_type), POINTER :: print_key, subsection
2036 :
2037 9174 : CPASSERT(.NOT. ASSOCIATED(section))
2038 : CALL section_create(section, __LOCATION__, name="GW", &
2039 : description="Parameters needed to set up a GW calculation for "// &
2040 : "electronic level energies of molecules and the band structure of "// &
2041 : "materials (currently only 2D materials tested). For the GW "// &
2042 : "algorithm for molecules, see "// &
2043 : "<https://doi.org/10.1021/acs.jctc.0c01282>. "// &
2044 : "For 2D materials, see <http://arxiv.org/abs/2306.16066>.", &
2045 9174 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
2046 :
2047 9174 : NULLIFY (keyword)
2048 : CALL keyword_create(keyword, __LOCATION__, &
2049 : name="_SECTION_PARAMETERS_", &
2050 : description="Controls the activation of the GW calculation.", &
2051 : default_l_val=.FALSE., &
2052 9174 : lone_keyword_l_val=.TRUE.)
2053 9174 : CALL section_add_keyword(section, keyword)
2054 9174 : CALL keyword_release(keyword)
2055 :
2056 : CALL keyword_create(keyword, __LOCATION__, name="NUM_TIME_FREQ_POINTS", &
2057 : description="Number of discrete points for the imaginary-time "// &
2058 : "grid and the imaginary-frequency grid. The more points, the more "// &
2059 : "precise is the calculation. Typically, 10 points are good "// &
2060 : "for 0.1 eV precision of band structures and molecular energy "// &
2061 : "levels, 20 points for 0.03 eV precision, "// &
2062 : "and 30 points for 0.01 eV precision, see Table I in "// &
2063 : "<https://doi.org/10.1021/acs.jctc.0c01282>. GW computation time "// &
2064 : "increases linearly with `NUM_TIME_FREQ_POINTS`.", &
2065 : usage="NUM_TIME_FREQ_POINTS 30", &
2066 9174 : default_i_val=30)
2067 9174 : CALL section_add_keyword(section, keyword)
2068 9174 : CALL keyword_release(keyword)
2069 :
2070 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
2071 : description="Determines a threshold for the DBCSR based sparse "// &
2072 : "multiplications. Normally, `EPS_FILTER` determines accuracy "// &
2073 : "and timing of low-scaling GW calculations. (Lower filter means "// &
2074 : "higher numerical precision, but higher computational cost.)", &
2075 : usage="EPS_FILTER 1.0E-6", &
2076 9174 : default_r_val=1.0E-8_dp)
2077 9174 : CALL section_add_keyword(section, keyword)
2078 9174 : CALL keyword_release(keyword)
2079 :
2080 : CALL keyword_create(keyword, __LOCATION__, name="REGULARIZATION_RI", &
2081 : description="Parameter for RI regularization, setting a negative "// &
2082 : "value triggers the default value. Affects RI basis set convergence "// &
2083 : "but in any case large RI basis will give RI basis set convergence.", &
2084 : usage="REGULARIZATION_RI 1.0E-4", &
2085 9174 : default_r_val=-1.0_dp)
2086 9174 : CALL section_add_keyword(section, keyword)
2087 9174 : CALL keyword_release(keyword)
2088 :
2089 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS_RI", &
2090 : description="The cutoff radius (in Angstrom) for the truncated "// &
2091 : "Coulomb operator. The larger the cutoff radius, the faster "// &
2092 : "converges the resolution of the identity (RI) with respect to the "// &
2093 : "RI basis set size. Larger cutoff radius means higher computational "// &
2094 : "cost.", &
2095 : usage="CUTOFF_RADIUS_RI 3.0", &
2096 : default_r_val=cp_unit_to_cp2k(value=3.0_dp, unit_str="angstrom"), &
2097 9174 : type_of_var=real_t, unit_str="angstrom")
2098 9174 : CALL section_add_keyword(section, keyword)
2099 9174 : CALL keyword_release(keyword)
2100 :
2101 : CALL keyword_create(keyword, __LOCATION__, name="MEMORY_PER_PROC", &
2102 : description="Specify the available memory per MPI process. Set "// &
2103 : "`MEMORY_PER_PROC` as accurately as possible for good performance. If "// &
2104 : "`MEMORY_PER_PROC` is set lower as the actually available "// &
2105 : "memory per MPI process, the performance will be "// &
2106 : "bad; if `MEMORY_PER_PROC` is set higher as the actually "// &
2107 : "available memory per MPI process, the program might run out of "// &
2108 : "memory. You can calculate `MEMORY_PER_PROC` as follows: "// &
2109 : "Get the memory per node on your machine, mem_per_node "// &
2110 : "(for example, from a supercomputer website, typically between "// &
2111 : "100 GB and 2 TB), get the number of "// &
2112 : "MPI processes per node, n_MPI_proc_per_node"// &
2113 : " (for example from your run-script; if you "// &
2114 : "use slurm, the number behind '--ntasks-per-node' is the number "// &
2115 : "of MPI processes per node). Then calculate "// &
2116 : "`MEMORY_PER_PROC` = mem_per_node / n_MPI_proc_per_node "// &
2117 : "(typically between 2 GB and 50 GB). Unit of keyword: Gigabyte (GB).", &
2118 : usage="MEMORY_PER_PROC 16", &
2119 9174 : default_r_val=2.0_dp)
2120 9174 : CALL section_add_keyword(section, keyword)
2121 9174 : CALL keyword_release(keyword)
2122 :
2123 : CALL keyword_create(keyword, __LOCATION__, name="APPROX_KP_EXTRAPOL", &
2124 : description="If true, use only a 4x4 kpoint mesh for frequency "// &
2125 : "points $\omega_j, j \ge 2$ (instead of a 4x4 and 6x6 k-point mesh). "// &
2126 : "The k-point extrapolation of $W_{PQ}(i\omega_j,\mathbf{q})$ "// &
2127 : "is done approximately from $W_{PQ}(i\omega_1,\mathbf{q})$.", &
2128 : usage="APPROX_KP_EXTRAPOL", &
2129 9174 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2130 9174 : CALL section_add_keyword(section, keyword)
2131 9174 : CALL keyword_release(keyword)
2132 :
2133 : CALL keyword_create(keyword, __LOCATION__, name="HEDIN_SHIFT", &
2134 : description="If true, use Hedin's shift in G0W0, evGW and evGW0. "// &
2135 : "Details see in Li et al. JCTC 18, 7570 "// &
2136 : "(2022), Figure 1. G0W0 with Hedin's shift should give "// &
2137 : "similar GW eigenvalues as evGW0; at a lower "// &
2138 : "computational cost.", &
2139 : usage="HEDIN_SHIFT", &
2140 : default_l_val=.FALSE., &
2141 9174 : lone_keyword_l_val=.TRUE.)
2142 9174 : CALL section_add_keyword(section, keyword)
2143 9174 : CALL keyword_release(keyword)
2144 :
2145 9174 : NULLIFY (subsection, print_key)
2146 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
2147 : description="Printing of GW restarts.", &
2148 9174 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
2149 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
2150 : description="Controls the printing of restart files "// &
2151 : "for χ, W, Σ.", &
2152 : filename="", print_level=low_print_level, &
2153 9174 : common_iter_levels=3)
2154 9174 : CALL section_add_subsection(subsection, print_key)
2155 9174 : CALL section_release(print_key)
2156 :
2157 9174 : CALL section_add_subsection(section, subsection)
2158 9174 : CALL section_release(subsection)
2159 :
2160 9174 : END SUBROUTINE create_gw_section
2161 :
2162 : ! **************************************************************************************************
2163 : !> \brief creates an input section for calculation SOC for the electronic band structure
2164 : !> \param section section to create
2165 : !> \par History
2166 : !> * 09.2023 created [Jan Wilhelm]
2167 : ! **************************************************************************************************
2168 9174 : SUBROUTINE create_soc_section(section)
2169 : TYPE(section_type), POINTER :: section
2170 :
2171 : TYPE(keyword_type), POINTER :: keyword
2172 :
2173 9174 : CPASSERT(.NOT. ASSOCIATED(section))
2174 : CALL section_create(section, __LOCATION__, name="SOC", &
2175 : description="Switch on or off spin-orbit coupling. Use SOC "// &
2176 : "parameters from non-local pseudopotentials as given in "// &
2177 : "Hartwigsen, Goedecker, Hutter, Eq.(18), (19), "// &
2178 : "<https://doi.org/10.1103/PhysRevB.58.3641>, "// &
2179 : "$V_{\mu\nu}^{\mathrm{SOC}, (\alpha)} = "// &
2180 : "(\hbar/2) \langle \phi_\mu | \sum_l \Delta "// &
2181 : "V_l^\mathrm{SO}(\mathbf{r},\mathbf{r}') "// &
2182 : "L^{(\alpha)} | \phi_\nu \rangle, "// &
2183 : "\alpha = x, y, z$.", &
2184 9174 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
2185 :
2186 9174 : NULLIFY (keyword)
2187 : CALL keyword_create(keyword, __LOCATION__, &
2188 : name="_SECTION_PARAMETERS_", &
2189 : description="Controls the activation of the SOC calculation.", &
2190 : default_l_val=.FALSE., &
2191 9174 : lone_keyword_l_val=.TRUE.)
2192 9174 : CALL section_add_keyword(section, keyword)
2193 9174 : CALL keyword_release(keyword)
2194 :
2195 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_WINDOW", &
2196 : description="Apply SOC only for states with eigenvalues in the "// &
2197 : "interval $[\varepsilon_\mathrm{VBM}-E_\mathrm{window}/2, "// &
2198 : "\varepsilon_\mathrm{CBM}+E_\mathrm{window}/2]$. Might be necessary "// &
2199 : "to use for large systems to prevent numerical instabilities.", &
2200 : usage="ENERGY_WINDOW 5.0", &
2201 : default_r_val=cp_unit_to_cp2k(value=40.0_dp, unit_str="eV"), &
2202 9174 : unit_str="eV")
2203 9174 : CALL section_add_keyword(section, keyword)
2204 9174 : CALL keyword_release(keyword)
2205 :
2206 9174 : END SUBROUTINE create_soc_section
2207 :
2208 : ! **************************************************************************************************
2209 : !> \brief input section for computing the density of states and the projected density of states
2210 : !> \param section section to create
2211 : !> \par History
2212 : !> * 09.2023 created [Jan Wilhelm]
2213 : ! **************************************************************************************************
2214 9174 : SUBROUTINE create_dos_section(section)
2215 : TYPE(section_type), POINTER :: section
2216 :
2217 : TYPE(keyword_type), POINTER :: keyword
2218 : TYPE(section_type), POINTER :: subsection
2219 :
2220 9174 : CPASSERT(.NOT. ASSOCIATED(section))
2221 : CALL section_create(section, __LOCATION__, name="DOS", &
2222 : description="Parameters needed to calculate the density of states "// &
2223 : "(DOS) and the projected density of states (PDOS).", &
2224 9174 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
2225 :
2226 9174 : NULLIFY (keyword)
2227 : CALL keyword_create(keyword, __LOCATION__, &
2228 : name="_SECTION_PARAMETERS_", &
2229 : description="Controls the activation of the DOS calculation.", &
2230 : default_l_val=.FALSE., &
2231 9174 : lone_keyword_l_val=.TRUE.)
2232 9174 : CALL section_add_keyword(section, keyword)
2233 9174 : CALL keyword_release(keyword)
2234 :
2235 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_WINDOW", &
2236 : description="Print DOS and PDOS in the energy window "// &
2237 : "$[\varepsilon_\mathrm{VBM}-E_\mathrm{window}/2, "// &
2238 : "\varepsilon_\mathrm{CBM}+E_\mathrm{window}/2]$,"// &
2239 : " where VBM is the valence "// &
2240 : "band maximum (or highest occupied molecular orbital, HOMO, for "// &
2241 : "molecules) and CBM the conduction band minimum (or lowest "// &
2242 : "unoccupied molecular orbital, LUMO, for molecules).", &
2243 : usage="ENERGY_WINDOW 5.0", &
2244 : default_r_val=cp_unit_to_cp2k(value=10.0_dp, unit_str="eV"), &
2245 9174 : unit_str="eV")
2246 9174 : CALL section_add_keyword(section, keyword)
2247 9174 : CALL keyword_release(keyword)
2248 :
2249 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_STEP", &
2250 : description="Resolution of the energy E when computing the $\rho(E)$.", &
2251 : usage="ENERGY_STEP 0.01", &
2252 : default_r_val=cp_unit_to_cp2k(value=0.01_dp, unit_str="eV"), &
2253 9174 : unit_str="eV")
2254 9174 : CALL section_add_keyword(section, keyword)
2255 9174 : CALL keyword_release(keyword)
2256 :
2257 : CALL keyword_create(keyword, __LOCATION__, name="BROADENING", &
2258 : description="Broadening α in Gaussians used in the DOS; "// &
2259 : "$\rho(E) = \sum_n \exp(((E-\varepsilon_n)/\alpha)^2)/("// &
2260 : " \sqrt{2\pi} \alpha)$.", &
2261 : usage="BROADENING 0.01", &
2262 : default_r_val=cp_unit_to_cp2k(value=0.01_dp, unit_str="eV"), &
2263 9174 : unit_str="eV")
2264 9174 : CALL section_add_keyword(section, keyword)
2265 9174 : CALL keyword_release(keyword)
2266 :
2267 : CALL keyword_create( &
2268 : keyword, __LOCATION__, name="KPOINTS", &
2269 : description="Monkhorst-Pack k-point mesh of size N_x, N_y, N_z for calculating "// &
2270 : "the density of states (DOS). In GW, the KPOINT_DOS mesh is thus used as k-point "// &
2271 : "mesh for the self-energy. For non-periodic directions α, choose N_α = 1. "// &
2272 : "Automatic choice of the k-point mesh for negative "// &
2273 : "values, e.g. KPOINTS_DOS -1 -1 -1 (automatic choice: N_α = 1 in non-periodic "// &
2274 : "direction, 8 k-points in periodic direction). If you like to compute a "// &
2275 : "band structure along a k-path, you can specify the k-path in "// &
2276 : "&KPOINT_SET.", &
2277 : usage="KPOINTS N_x N_y N_z", &
2278 9174 : n_var=3, type_of_var=integer_t, default_i_vals=(/-1, -1, -1/))
2279 9174 : CALL section_add_keyword(section, keyword)
2280 9174 : CALL keyword_release(keyword)
2281 :
2282 9174 : NULLIFY (subsection)
2283 9174 : CALL create_ldos_section(subsection)
2284 9174 : CALL section_add_subsection(section, subsection)
2285 9174 : CALL section_release(subsection)
2286 :
2287 9174 : END SUBROUTINE create_dos_section
2288 :
2289 : ! **************************************************************************************************
2290 : !> \brief ...
2291 : !> \param section ...
2292 : ! **************************************************************************************************
2293 9174 : SUBROUTINE create_ldos_section(section)
2294 : TYPE(section_type), POINTER :: section
2295 :
2296 : TYPE(keyword_type), POINTER :: keyword
2297 :
2298 9174 : CPASSERT(.NOT. ASSOCIATED(section))
2299 : CALL section_create(section, __LOCATION__, name="LDOS", &
2300 : description="Parameters needed to calculate the local density "// &
2301 : "of states (LDOS). "// &
2302 : "The LDOS is computed as $\rho(\mathbf{r},E) = "// &
2303 : "\sum\limits_{n,\mathbf{k}}"// &
2304 : " |\psi_{n\mathbf{k}}(r)|^2\, w_\mathbf{k}\, g(E-\varepsilon_{n\mathbf{k}})$ "// &
2305 : "using the Gaussian weight function "// &
2306 : "$g(x) = \exp(x^2/\alpha^2)/(\sqrt{2\pi}\alpha)$, $\alpha$ is the broadening "// &
2307 : "from the &DOS section, and the k-point weight "// &
2308 : "$w_\mathbf{k}$. The k-mesh is taken from the &DOS section.", &
2309 9174 : n_keywords=2, repeats=.FALSE.)
2310 :
2311 9174 : NULLIFY (keyword)
2312 : CALL keyword_create(keyword, __LOCATION__, &
2313 : name="_SECTION_PARAMETERS_", &
2314 : description="Activates the local VBM CBM gap calculation.", &
2315 : default_l_val=.FALSE., &
2316 9174 : lone_keyword_l_val=.TRUE.)
2317 9174 : CALL section_add_keyword(section, keyword)
2318 9174 : CALL keyword_release(keyword)
2319 :
2320 : CALL keyword_create(keyword, __LOCATION__, name="INTEGRATION", &
2321 : description="Defines whether the LDOS is integrated along a "// &
2322 : "coordinate. As an example, for INTEGRATION Z, the LDOS "// &
2323 : "$\rho(x,y,E) = \int dz\, \rho(x,y,z,E)$ is computed.", &
2324 : usage="INTEGRATION Z", &
2325 : enum_c_vals=s2a("X", "Y", "Z", "NONE"), &
2326 : enum_i_vals=(/int_ldos_x, int_ldos_y, int_ldos_z, int_ldos_none/), &
2327 : enum_desc=s2a("Integrate over x coordinate (not yet implemented).", &
2328 : "Integrate over y coordinate (not yet implemented).", &
2329 : "Integrate over z coordinate.", &
2330 : "No integration, print cube file as function "// &
2331 : "of x,y,z (not yet implemented)."), &
2332 9174 : default_i_val=int_ldos_z)
2333 9174 : CALL section_add_keyword(section, keyword)
2334 9174 : CALL keyword_release(keyword)
2335 :
2336 : CALL keyword_create( &
2337 : keyword, __LOCATION__, name="BIN_MESH", &
2338 : description="Mesh of size n x m for binning the space coordinates x and y of "// &
2339 : "the LDOS $\rho(x,y,E)$. If -1, no binning is performed and the "// &
2340 : "fine x, y resolution of the electron density from SCF is used.", &
2341 : usage="BIN_MESH n m", &
2342 9174 : n_var=2, type_of_var=integer_t, default_i_vals=(/10, 10/))
2343 9174 : CALL section_add_keyword(section, keyword)
2344 9174 : CALL keyword_release(keyword)
2345 :
2346 9174 : END SUBROUTINE create_ldos_section
2347 :
2348 : ! **************************************************************************************************
2349 : !> \brief creates an input section for a tip scan calculation
2350 : !> \param section section to create
2351 : !> \par History
2352 : !> * 04.2021 created [JGH]
2353 : ! **************************************************************************************************
2354 9174 : SUBROUTINE create_tipscan_section(section)
2355 : TYPE(section_type), POINTER :: section
2356 :
2357 : TYPE(keyword_type), POINTER :: keyword
2358 :
2359 9174 : CPASSERT(.NOT. ASSOCIATED(section))
2360 : CALL section_create(section, __LOCATION__, name="TIP_SCAN", &
2361 : description="Parameters needed to set up a Tip Scan. "// &
2362 : "Needs external definition of tip induced field.", &
2363 9174 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
2364 :
2365 9174 : NULLIFY (keyword)
2366 :
2367 : CALL keyword_create(keyword, __LOCATION__, &
2368 : name="_SECTION_PARAMETERS_", &
2369 : description="Controls the activation of the Tip Scan procedure", &
2370 : default_l_val=.FALSE., &
2371 9174 : lone_keyword_l_val=.TRUE.)
2372 9174 : CALL section_add_keyword(section, keyword)
2373 9174 : CALL keyword_release(keyword)
2374 :
2375 : CALL keyword_create(keyword, __LOCATION__, name="SCAN_DIRECTION", &
2376 : description="Defines scan direction and scan type(line, plane).", &
2377 : usage="SCAN_DIRECTION XY", &
2378 : enum_c_vals=s2a("X", "Y", "Z", "XY", "XZ", "YZ", "XYZ"), &
2379 : enum_i_vals=(/scan_x, scan_y, scan_z, scan_xy, scan_xz, scan_yz, scan_xyz/), &
2380 9174 : default_i_val=scan_xy)
2381 9174 : CALL section_add_keyword(section, keyword)
2382 9174 : CALL keyword_release(keyword)
2383 :
2384 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT", &
2385 : description="The reference point to define the absolute position of the scan. ", &
2386 : usage="REFERENCE_POINT 0.0 0.0 1.0", &
2387 : n_var=3, default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp/), type_of_var=real_t, &
2388 9174 : unit_str="angstrom")
2389 9174 : CALL section_add_keyword(section, keyword)
2390 9174 : CALL keyword_release(keyword)
2391 :
2392 : CALL keyword_create(keyword, __LOCATION__, name="SCAN_POINTS", &
2393 : description="Number of points calculated for each scan direction.", &
2394 : usage="SCAN_POINTS 20 20", &
2395 9174 : n_var=-1, type_of_var=integer_t)
2396 9174 : CALL section_add_keyword(section, keyword)
2397 9174 : CALL keyword_release(keyword)
2398 :
2399 : CALL keyword_create(keyword, __LOCATION__, name="SCAN_STEP", &
2400 : description="Step size for each scan direction.", &
2401 : usage="SCAN_STEP 0.01 0.01", &
2402 9174 : n_var=-1, type_of_var=real_t, unit_str="angstrom")
2403 9174 : CALL section_add_keyword(section, keyword)
2404 9174 : CALL keyword_release(keyword)
2405 :
2406 : CALL keyword_create(keyword, __LOCATION__, name="TIP_FILENAME", &
2407 : description="Filename of tip potential defined in cube file format.", &
2408 : usage="TIP_FILENAME <filename>", &
2409 9174 : type_of_var=lchar_t)
2410 9174 : CALL section_add_keyword(section, keyword)
2411 9174 : CALL keyword_release(keyword)
2412 :
2413 9174 : END SUBROUTINE create_tipscan_section
2414 :
2415 : END MODULE input_cp2k_properties_dft
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