Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief function that build the dft section of the input
10 : !> \par History
11 : !> 01.2013 moved out of input_cp2k_dft [MI]
12 : !> \author MI
13 : ! **************************************************************************************************
14 : MODULE input_cp2k_properties_dft
15 : USE bibliography, ONLY: Futera2017, &
16 : Iannuzzi2005, &
17 : Kondov2007, &
18 : Luber2014, &
19 : Putrino2000, &
20 : Putrino2002, &
21 : Sebastiani2001, &
22 : Weber2009, &
23 : VazdaCruz2021
24 : USE cp_output_handling, ONLY: add_last_numeric, &
25 : cp_print_key_section_create, &
26 : debug_print_level, &
27 : high_print_level, &
28 : low_print_level, &
29 : medium_print_level, &
30 : silent_print_level
31 : USE cp_units, ONLY: cp_unit_to_cp2k
32 : USE input_constants, ONLY: &
33 : current_gauge_atom, current_gauge_r, current_gauge_r_and_step_func, &
34 : current_orb_center_atom, current_orb_center_box, current_orb_center_common, &
35 : current_orb_center_wannier, do_et_ddapc, do_full_density, do_no_et, do_spin_density, &
36 : gto_cartesian, gto_spherical, int_ldos_none, int_ldos_x, int_ldos_y, int_ldos_z, oe_gllb, &
37 : oe_lb, oe_none, oe_saop, oe_shift, ot_precond_full_all, ot_precond_full_kinetic, &
38 : ot_precond_full_single, ot_precond_full_single_inverse, ot_precond_none, &
39 : ot_precond_s_inverse, scan_x, scan_xy, scan_xyz, scan_xz, scan_y, scan_yz, scan_z, &
40 : tddfpt_dipole_berry, tddfpt_dipole_length, tddfpt_dipole_velocity, tddfpt_kernel_full, &
41 : tddfpt_kernel_none, tddfpt_kernel_stda, use_mom_ref_coac, use_mom_ref_com, &
42 : use_mom_ref_user, use_mom_ref_zero
43 : USE input_cp2k_atprop, ONLY: create_atprop_section
44 : USE input_cp2k_dft, ONLY: create_interp_section, &
45 : create_mgrid_section
46 : USE input_cp2k_qs, ONLY: create_ddapc_restraint_section, &
47 : create_lrigpw_section
48 : USE input_cp2k_kpoints, ONLY: create_kpoint_set_section
49 : USE input_cp2k_loc, ONLY: create_localize_section
50 : USE input_cp2k_resp, ONLY: create_resp_section
51 : USE input_cp2k_xc, ONLY: create_xc_section
52 : USE input_keyword_types, ONLY: keyword_create, &
53 : keyword_release, &
54 : keyword_type
55 : USE input_section_types, ONLY: section_add_keyword, &
56 : section_add_subsection, &
57 : section_create, &
58 : section_release, &
59 : section_type
60 : USE input_val_types, ONLY: char_t, &
61 : integer_t, &
62 : lchar_t, &
63 : logical_t, &
64 : real_t
65 : USE input_cp2k_xas, ONLY: create_xas_tdp_section
66 : USE kinds, ONLY: dp
67 : USE string_utilities, ONLY: s2a
68 : #include "./base/base_uses.f90"
69 :
70 : IMPLICIT NONE
71 : PRIVATE
72 :
73 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
74 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_properties_dft'
75 :
76 : PUBLIC :: create_properties_section
77 :
78 : CONTAINS
79 :
80 : ! **************************************************************************************************
81 : !> \brief Create the PROPERTIES section
82 : !> \param section the section to create
83 : !> \author teo
84 : ! **************************************************************************************************
85 9238 : SUBROUTINE create_properties_section(section)
86 : TYPE(section_type), POINTER :: section
87 :
88 : TYPE(keyword_type), POINTER :: keyword
89 : TYPE(section_type), POINTER :: subsection
90 :
91 9238 : CPASSERT(.NOT. ASSOCIATED(section))
92 : CALL section_create(section, __LOCATION__, name="PROPERTIES", &
93 : description="This section is used to set up the PROPERTIES calculation.", &
94 9238 : n_keywords=0, n_subsections=6, repeats=.FALSE.)
95 :
96 9238 : NULLIFY (subsection, keyword)
97 :
98 9238 : CALL create_linres_section(subsection, create_subsections=.TRUE.)
99 9238 : CALL section_add_subsection(section, subsection)
100 9238 : CALL section_release(subsection)
101 :
102 9238 : CALL create_et_coupling_section(subsection)
103 9238 : CALL section_add_subsection(section, subsection)
104 9238 : CALL section_release(subsection)
105 :
106 9238 : CALL create_resp_section(subsection)
107 9238 : CALL section_add_subsection(section, subsection)
108 9238 : CALL section_release(subsection)
109 :
110 9238 : CALL create_atprop_section(subsection)
111 9238 : CALL section_add_subsection(section, subsection)
112 9238 : CALL section_release(subsection)
113 :
114 : CALL cp_print_key_section_create(subsection, __LOCATION__, name="FIT_CHARGE", &
115 : description="This section is used to print the density derived atomic point charges. "// &
116 : "The fit of the charges is controlled through the DENSITY_FITTING section", &
117 9238 : print_level=high_print_level, filename="__STD_OUT__")
118 : CALL keyword_create(keyword, __LOCATION__, name="TYPE_OF_DENSITY", &
119 : description="Specifies the type of density used for the fitting", &
120 : usage="TYPE_OF_DENSITY (FULL|SPIN)", &
121 : enum_c_vals=s2a("FULL", "SPIN"), &
122 : enum_i_vals=(/do_full_density, do_spin_density/), &
123 : enum_desc=s2a("Full density", "Spin density"), &
124 9238 : default_i_val=do_full_density)
125 9238 : CALL section_add_keyword(subsection, keyword)
126 9238 : CALL keyword_release(keyword)
127 9238 : CALL section_add_subsection(section, subsection)
128 9238 : CALL section_release(subsection)
129 :
130 9238 : CALL create_tddfpt2_section(subsection)
131 9238 : CALL section_add_subsection(section, subsection)
132 9238 : CALL section_release(subsection)
133 :
134 9238 : CALL create_rixs_section(subsection)
135 9238 : CALL section_add_subsection(section, subsection)
136 9238 : CALL section_release(subsection)
137 :
138 9238 : CALL create_bandstructure_section(subsection)
139 9238 : CALL section_add_subsection(section, subsection)
140 9238 : CALL section_release(subsection)
141 :
142 9238 : CALL create_tipscan_section(subsection)
143 9238 : CALL section_add_subsection(section, subsection)
144 9238 : CALL section_release(subsection)
145 :
146 9238 : END SUBROUTINE create_properties_section
147 :
148 : ! **************************************************************************************************
149 : !> \brief creates the input structure used to activate
150 : !> a resonant inelastic xray scattering (RIXS) calculation
151 : ! **************************************************************************************************
152 :
153 9238 : SUBROUTINE create_rixs_section(section)
154 : TYPE(section_type), POINTER :: section
155 : TYPE(section_type), POINTER :: subsection, print_key
156 : TYPE(keyword_type), POINTER :: keyword
157 :
158 9238 : CPASSERT(.NOT. ASSOCIATED(section))
159 :
160 9238 : NULLIFY (keyword, subsection, print_key)
161 :
162 : CALL section_create(section, __LOCATION__, name="RIXS", &
163 : description="Resonant Inelastic Xray Scattering using XAS_TDP and TDDFPT.", &
164 : n_keywords=1, n_subsections=3, repeats=.FALSE., &
165 18476 : citations=(/VazdaCruz2021/))
166 :
167 9238 : CALL create_tddfpt2_section(subsection)
168 9238 : CALL section_add_subsection(section, subsection)
169 9238 : CALL section_release(subsection)
170 :
171 9238 : CALL create_xas_tdp_section(subsection)
172 9238 : CALL section_add_subsection(section, subsection)
173 9238 : CALL section_release(subsection)
174 :
175 : CALL section_create(subsection, __LOCATION__, "PRINT", "Controls the printing of information "// &
176 9238 : "during RIXS calculations", repeats=.FALSE.)
177 :
178 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="SPECTRUM", &
179 : description="Controles the printing of the RIXS spectrum "// &
180 : "in output files", &
181 : print_level=low_print_level, filename="", &
182 9238 : common_iter_levels=3)
183 9238 : CALL section_add_subsection(subsection, print_key)
184 9238 : CALL section_release(print_key)
185 :
186 9238 : CALL section_add_subsection(section, subsection)
187 9238 : CALL section_release(subsection)
188 :
189 9238 : END SUBROUTINE create_rixs_section
190 :
191 : ! **************************************************************************************************
192 : !> \brief creates the input structure used to activate
193 : !> a linear response calculation
194 : !> Available properties : none
195 : !> \param section the section to create
196 : !> \param create_subsections indicates whether or not subsections should be created
197 : !> \param default_set_tdlr default parameters to be used if called from TDDFPT
198 : !> \author MI
199 : ! **************************************************************************************************
200 27714 : SUBROUTINE create_linres_section(section, create_subsections, default_set_tdlr)
201 : TYPE(section_type), POINTER :: section
202 : LOGICAL, INTENT(in) :: create_subsections
203 : LOGICAL, INTENT(IN), OPTIONAL :: default_set_tdlr
204 :
205 : INTEGER :: def_max_iter, def_precond
206 : REAL(KIND=DP) :: def_egap, def_eps, def_eps_filter
207 : TYPE(keyword_type), POINTER :: keyword
208 : TYPE(section_type), POINTER :: print_key, subsection
209 :
210 27714 : NULLIFY (keyword, print_key)
211 :
212 27714 : IF (PRESENT(default_set_tdlr)) THEN
213 18476 : def_egap = 0.02_dp
214 18476 : def_eps = 1.0e-10_dp
215 18476 : def_eps_filter = 1.0e-15_dp
216 18476 : def_max_iter = 100
217 18476 : def_precond = ot_precond_full_single_inverse
218 : ELSE
219 9238 : def_egap = 0.2_dp
220 9238 : def_eps = 1.e-6_dp
221 9238 : def_eps_filter = 0.0_dp
222 9238 : def_max_iter = 50
223 9238 : def_precond = ot_precond_none
224 : END IF
225 :
226 27714 : CPASSERT(.NOT. ASSOCIATED(section))
227 : CALL section_create(section, __LOCATION__, name="linres", &
228 : description="The linear response is used to calculate one of the "// &
229 : "following properties: nmr, epr, raman, ... ", &
230 : n_keywords=5, n_subsections=2, repeats=.FALSE., &
231 55428 : citations=(/Putrino2000/))
232 :
233 : CALL keyword_create(keyword, __LOCATION__, name="EPS", &
234 : description="target accuracy for the convergence of the conjugate gradient.", &
235 27714 : usage="EPS 1.e-6", default_r_val=def_eps)
236 27714 : CALL section_add_keyword(section, keyword)
237 27714 : CALL keyword_release(keyword)
238 :
239 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
240 : description="Filter threshold for response density matrix.", &
241 27714 : usage="EPS_FILTER 1.e-8", default_r_val=def_eps_filter)
242 27714 : CALL section_add_keyword(section, keyword)
243 27714 : CALL keyword_release(keyword)
244 :
245 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
246 : description="Maximum number of conjugate gradient iteration to be performed for one optimization.", &
247 27714 : usage="MAX_ITER 200", default_i_val=def_max_iter)
248 27714 : CALL section_add_keyword(section, keyword)
249 27714 : CALL keyword_release(keyword)
250 :
251 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_EVERY", &
252 : description="Restart the conjugate gradient after the specified number of iterations.", &
253 27714 : usage="RESTART_EVERY 200", default_i_val=50)
254 27714 : CALL section_add_keyword(section, keyword)
255 27714 : CALL keyword_release(keyword)
256 :
257 : CALL keyword_create( &
258 : keyword, __LOCATION__, name="PRECONDITIONER", &
259 : description="Type of preconditioner to be used with all minimization schemes. "// &
260 : "They differ in effectiveness, cost of construction, cost of application. "// &
261 : "Properly preconditioned minimization can be orders of magnitude faster than doing nothing.", &
262 : usage="PRECONDITIONER FULL_ALL", &
263 : default_i_val=def_precond, &
264 : enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "FULL_SINGLE", "FULL_KINETIC", "FULL_S_INVERSE", &
265 : "NONE"), &
266 : enum_desc=s2a("Most effective state selective preconditioner based on diagonalization, "// &
267 : "requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. "// &
268 : "This preconditioner is recommended for almost all systems, except very large systems where "// &
269 : "make_preconditioner would dominate the total computational cost.", &
270 : "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
271 : "but cheaper to construct, "// &
272 : "might be somewhat less robust. Recommended for large systems.", &
273 : "Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply. ", &
274 : "Cholesky inversion of S and T, fast construction, robust, and relatively good, "// &
275 : "use for very large systems.", &
276 : "Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.", &
277 : "skip preconditioning"), &
278 : enum_i_vals=(/ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, &
279 27714 : ot_precond_full_kinetic, ot_precond_s_inverse, ot_precond_none/))
280 27714 : CALL section_add_keyword(section, keyword)
281 27714 : CALL keyword_release(keyword)
282 :
283 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_GAP", &
284 : description="Energy gap estimate [a.u.] for preconditioning", &
285 : usage="ENERGY_GAP 0.1", &
286 27714 : default_r_val=def_egap)
287 27714 : CALL section_add_keyword(section, keyword)
288 27714 : CALL keyword_release(keyword)
289 :
290 : CALL keyword_create(keyword, __LOCATION__, name="EVERY_N_STEP", &
291 : description="Perform a linear response calculation every N-th step for MD run", &
292 27714 : usage="EVERY_N_STEP 50", default_i_val=1)
293 27714 : CALL section_add_keyword(section, keyword)
294 27714 : CALL keyword_release(keyword)
295 :
296 : CALL keyword_create(keyword, __LOCATION__, name="RESTART", &
297 : description="Restart the response calculation if the restart file exists", &
298 : usage="RESTART", &
299 27714 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
300 27714 : CALL section_add_keyword(section, keyword)
301 27714 : CALL keyword_release(keyword)
302 :
303 : CALL keyword_create(keyword, __LOCATION__, name="WFN_RESTART_FILE_NAME", &
304 : variants=(/"RESTART_FILE_NAME"/), &
305 : description="Root of the file names where to read the response functions from "// &
306 : "which to restart the calculation of the linear response", &
307 : usage="WFN_RESTART_FILE_NAME <FILENAME>", &
308 55428 : type_of_var=lchar_t)
309 27714 : CALL section_add_keyword(section, keyword)
310 27714 : CALL keyword_release(keyword)
311 :
312 27714 : IF (create_subsections) THEN
313 9238 : NULLIFY (subsection)
314 :
315 9238 : CALL create_localize_section(subsection)
316 9238 : CALL section_add_subsection(section, subsection)
317 9238 : CALL section_release(subsection)
318 :
319 9238 : CALL create_current_section(subsection)
320 9238 : CALL section_add_subsection(section, subsection)
321 9238 : CALL section_release(subsection)
322 :
323 9238 : CALL create_nmr_section(subsection)
324 9238 : CALL section_add_subsection(section, subsection)
325 9238 : CALL section_release(subsection)
326 :
327 9238 : CALL create_spin_spin_section(subsection)
328 9238 : CALL section_add_subsection(section, subsection)
329 9238 : CALL section_release(subsection)
330 :
331 9238 : CALL create_epr_section(subsection)
332 9238 : CALL section_add_subsection(section, subsection)
333 9238 : CALL section_release(subsection)
334 :
335 9238 : CALL create_polarizability_section(subsection)
336 9238 : CALL section_add_subsection(section, subsection)
337 9238 : CALL section_release(subsection)
338 :
339 9238 : CALL create_dcdr_section(subsection)
340 9238 : CALL section_add_subsection(section, subsection)
341 9238 : CALL section_release(subsection)
342 :
343 9238 : CALL create_vcd_section(subsection)
344 9238 : CALL section_add_subsection(section, subsection)
345 9238 : CALL section_release(subsection)
346 :
347 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
348 : description="printing of information during the linear response calculation", &
349 9238 : repeats=.FALSE.)
350 :
351 : CALL cp_print_key_section_create( &
352 : print_key, __LOCATION__, "program_run_info", &
353 : description="Controls the printing of basic iteration information during the LINRES calculation", &
354 9238 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
355 9238 : CALL section_add_subsection(subsection, print_key)
356 9238 : CALL section_release(print_key)
357 :
358 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
359 : description="Controls the dumping of restart file of the response wavefunction. "// &
360 : "For each set of response functions, i.e. for each perturbation, "// &
361 : "one different restart file is dumped. These restart files should be "// &
362 : "employed only to restart the same type of LINRES calculation, "// &
363 : "i.e. with the same perturbation.", &
364 : print_level=low_print_level, common_iter_levels=3, each_iter_names=s2a("ITER"), &
365 9238 : add_last=add_last_numeric, each_iter_values=(/3/), filename="")
366 9238 : CALL section_add_subsection(subsection, print_key)
367 9238 : CALL section_release(print_key)
368 :
369 9238 : CALL section_add_subsection(section, subsection)
370 9238 : CALL section_release(subsection)
371 :
372 : END IF
373 :
374 27714 : END SUBROUTINE create_linres_section
375 :
376 : ! **************************************************************************************************
377 : !> \brief creates the input structure used to activate
378 : !> calculation of position perturbation DFPT
379 : !> \param section ...
380 : !> \author Sandra Luber, Edward Ditler
381 : ! **************************************************************************************************
382 9238 : SUBROUTINE create_dcdr_section(section)
383 :
384 : TYPE(section_type), POINTER :: section
385 :
386 : LOGICAL :: failure
387 : TYPE(keyword_type), POINTER :: keyword
388 : TYPE(section_type), POINTER :: print_key, subsection
389 :
390 9238 : failure = .FALSE.
391 9238 : NULLIFY (keyword, print_key, subsection)
392 :
393 9238 : CPASSERT(.NOT. ASSOCIATED(section))
394 :
395 : IF (.NOT. failure) THEN
396 : CALL section_create(section, __LOCATION__, name="DCDR", &
397 : description="Compute analytical gradients the dipole moments.", &
398 9238 : n_keywords=50, n_subsections=1, repeats=.FALSE.)
399 :
400 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
401 : description="controls the activation of the APT calculation", &
402 : usage="&DCDR T", &
403 : default_l_val=.FALSE., &
404 9238 : lone_keyword_l_val=.TRUE.)
405 9238 : CALL section_add_keyword(section, keyword)
406 9238 : CALL keyword_release(keyword)
407 :
408 : CALL keyword_create(keyword, __LOCATION__, name="LIST_OF_ATOMS", &
409 : description="Specifies a list of atoms.", &
410 : usage="LIST_OF_ATOMS {integer} {integer} .. {integer}", repeats=.TRUE., &
411 9238 : n_var=-1, type_of_var=integer_t)
412 9238 : CALL section_add_keyword(section, keyword)
413 9238 : CALL keyword_release(keyword)
414 :
415 : CALL keyword_create(keyword, __LOCATION__, name="DISTRIBUTED_ORIGIN", &
416 : variants=(/"DO_GAUGE"/), &
417 : description="Use the distributed origin (DO) gauge?", &
418 : usage="DISTRIBUTED_ORIGIN T", &
419 18476 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
420 9238 : CALL section_add_keyword(section, keyword)
421 9238 : CALL keyword_release(keyword)
422 :
423 : CALL keyword_create(keyword, __LOCATION__, name="ORBITAL_CENTER", &
424 : description="The orbital center.", &
425 : usage="ORBITAL_CENTER WANNIER", &
426 : default_i_val=current_orb_center_wannier, &
427 : enum_c_vals=s2a("WANNIER", "COMMON", "ATOM", "BOX"), &
428 : enum_desc=s2a("Use the Wannier centers.", &
429 : "Use a common center (works only for an isolate molecule).", &
430 : "Use the atoms as center.", &
431 : "Boxing."), &
432 : enum_i_vals=(/current_orb_center_wannier, current_orb_center_common, &
433 9238 : current_orb_center_atom, current_orb_center_box/))
434 9238 : CALL section_add_keyword(section, keyword)
435 9238 : CALL keyword_release(keyword)
436 :
437 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE", &
438 : description="Gauge origin of the velocity gauge factor.", &
439 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
440 : enum_desc=s2a("Use Center of Mass", &
441 : "Use Center of Atomic Charges", &
442 : "Use User-defined Point", &
443 : "Use Origin of Coordinate System"), &
444 : enum_i_vals=(/use_mom_ref_com, &
445 : use_mom_ref_coac, &
446 : use_mom_ref_user, &
447 : use_mom_ref_zero/), &
448 9238 : default_i_val=use_mom_ref_zero)
449 9238 : CALL section_add_keyword(section, keyword)
450 9238 : CALL keyword_release(keyword)
451 :
452 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT", &
453 : description="User-defined reference point of the velocity gauge factor.", &
454 : usage="REFERENCE_POINT x y z", &
455 9238 : repeats=.FALSE., n_var=3, type_of_var=real_t, unit_str='bohr')
456 9238 : CALL section_add_keyword(section, keyword)
457 9238 : CALL keyword_release(keyword)
458 :
459 : CALL keyword_create(keyword, __LOCATION__, name="Z_MATRIX_METHOD", &
460 : description="Use Z_matrix method to solve the response equation", &
461 : usage="Z_MATRIX_METHOD T", &
462 9238 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
463 9238 : CALL section_add_keyword(section, keyword)
464 9238 : CALL keyword_release(keyword)
465 :
466 : CALL keyword_create(keyword, __LOCATION__, name="APT_FD", &
467 : description="Use numerical differentiation to compute the APT, "// &
468 : "switches off the calculation of dcdr analytical derivatives. "// &
469 : "Requires RUN_TYPE = ENERGY_FORCE or MD.", &
470 : usage="APT_FD T", &
471 9238 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
472 9238 : CALL section_add_keyword(section, keyword)
473 9238 : CALL keyword_release(keyword)
474 :
475 : CALL keyword_create(keyword, __LOCATION__, name="APT_FD_DE", &
476 : description="Electric field strength (atomic units) to use for finite differences", &
477 : repeats=.FALSE., &
478 : n_var=1, &
479 : type_of_var=real_t, &
480 : default_r_val=0.0003_dp, &
481 9238 : usage="APT_FD_DE 1.0E-4")
482 9238 : CALL section_add_keyword(section, keyword)
483 9238 : CALL keyword_release(keyword)
484 :
485 : CALL keyword_create(keyword, __LOCATION__, name="APT_FD_METHOD", &
486 : description="Numerical differentiation method", &
487 : usage="APT_FD_METHOD FD", &
488 : default_i_val=1, &
489 : !enum_c_vals=s2a("FD", "2PNT"), &
490 : enum_c_vals=s2a("2PNT"), &
491 : !enum_desc=s2a("Forward differences.", &
492 : ! "Symmetric two-point differences."), &
493 : enum_desc=s2a("Symmetric two-point differences."), &
494 : !enum_i_vals=(/0, 1/))
495 9238 : enum_i_vals=(/1/))
496 9238 : CALL section_add_keyword(section, keyword)
497 9238 : CALL keyword_release(keyword)
498 :
499 9238 : NULLIFY (subsection)
500 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
501 : description="print results of the magnetic dipole moment calculation", &
502 9238 : repeats=.FALSE.)
503 :
504 : CALL cp_print_key_section_create(print_key, __LOCATION__, "APT", &
505 : description="Controls the printing of the electric dipole gradient", &
506 9238 : print_level=low_print_level, add_last=add_last_numeric, filename="")
507 9238 : CALL section_add_subsection(subsection, print_key)
508 9238 : CALL section_release(print_key)
509 :
510 9238 : CALL section_add_subsection(section, subsection)
511 9238 : CALL section_release(subsection)
512 :
513 9238 : NULLIFY (subsection)
514 9238 : CALL create_interp_section(subsection)
515 9238 : CALL section_add_subsection(section, subsection)
516 9238 : CALL section_release(subsection)
517 :
518 : END IF
519 :
520 9238 : END SUBROUTINE create_dcdr_section
521 :
522 : ! **************************************************************************************************
523 : !> \brief creates the input structure used to activate
524 : !> calculation of VCD spectra using DFPT
525 : !> \param section ...
526 : !> \author Sandra Luber, Tomas Zimmermann, Edward Ditler
527 : ! **************************************************************************************************
528 9238 : SUBROUTINE create_vcd_section(section)
529 :
530 : TYPE(section_type), POINTER :: section
531 :
532 : TYPE(keyword_type), POINTER :: keyword
533 : TYPE(section_type), POINTER :: print_key, subsection
534 :
535 9238 : NULLIFY (keyword, print_key, subsection)
536 :
537 9238 : CPASSERT(.NOT. ASSOCIATED(section))
538 :
539 : CALL section_create(section, __LOCATION__, name="VCD", &
540 : description="Carry out a VCD calculation.", &
541 9238 : n_keywords=50, n_subsections=1, repeats=.FALSE.)
542 :
543 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
544 : description="controls the activation of the APT/AAT calculation", &
545 : usage="&VCD T", &
546 : default_l_val=.FALSE., &
547 9238 : lone_keyword_l_val=.TRUE.)
548 9238 : CALL section_add_keyword(section, keyword)
549 9238 : CALL keyword_release(keyword)
550 :
551 : CALL keyword_create(keyword, __LOCATION__, name="LIST_OF_ATOMS", &
552 : description="Specifies a list of atoms.", &
553 : usage="LIST_OF_ATOMS {integer} {integer} .. {integer}", repeats=.TRUE., &
554 9238 : n_var=-1, type_of_var=integer_t)
555 9238 : CALL section_add_keyword(section, keyword)
556 9238 : CALL keyword_release(keyword)
557 :
558 : CALL keyword_create(keyword, __LOCATION__, name="DISTRIBUTED_ORIGIN", &
559 : variants=(/"DO_GAUGE"/), &
560 : description="Use the distributed origin (DO) gauge?", &
561 : usage="DISTRIBUTED_ORIGIN T", &
562 18476 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
563 9238 : CALL section_add_keyword(section, keyword)
564 9238 : CALL keyword_release(keyword)
565 :
566 : CALL keyword_create(keyword, __LOCATION__, name="ORIGIN_DEPENDENT_MFP", &
567 : description="Use the origin dependent MFP operator.", &
568 : usage="ORIGIN_DEPENDENT_MFP T", &
569 9238 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
570 9238 : CALL section_add_keyword(section, keyword)
571 9238 : CALL keyword_release(keyword)
572 :
573 : CALL keyword_create(keyword, __LOCATION__, name="ORBITAL_CENTER", &
574 : description="The orbital center.", &
575 : usage="ORBITAL_CENTER WANNIER", &
576 : default_i_val=current_orb_center_wannier, &
577 : enum_c_vals=s2a("WANNIER", "COMMON", "ATOM", "BOX"), &
578 : enum_desc=s2a("Use the Wannier centers.", &
579 : "Use a common center (works only for an isolate molecule).", &
580 : "Use the atoms as center.", &
581 : "Boxing."), &
582 : enum_i_vals=(/current_orb_center_wannier, current_orb_center_common, &
583 9238 : current_orb_center_atom, current_orb_center_box/))
584 9238 : CALL section_add_keyword(section, keyword)
585 9238 : CALL keyword_release(keyword)
586 :
587 : ! The origin of the magnetic dipole operator (r - MAGNETIC_ORIGIN) x momentum
588 : CALL keyword_create(keyword, __LOCATION__, name="MAGNETIC_ORIGIN", &
589 : description="Gauge origin of the magnetic dipole operator.", &
590 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
591 : enum_desc=s2a("Use Center of Mass", &
592 : "Use Center of Atomic Charges", &
593 : "Use User-defined Point", &
594 : "Use Origin of Coordinate System"), &
595 : enum_i_vals=(/use_mom_ref_com, &
596 : use_mom_ref_coac, &
597 : use_mom_ref_user, &
598 : use_mom_ref_zero/), &
599 9238 : default_i_val=use_mom_ref_zero)
600 9238 : CALL section_add_keyword(section, keyword)
601 9238 : CALL keyword_release(keyword)
602 :
603 : CALL keyword_create(keyword, __LOCATION__, name="MAGNETIC_ORIGIN_REFERENCE", &
604 : description="User-defined reference point of the magnetic dipole operator.", &
605 : usage="MAGNETIC_ORIGIN_REFERENCE x y z", &
606 9238 : repeats=.FALSE., n_var=3, type_of_var=real_t, unit_str='bohr')
607 9238 : CALL section_add_keyword(section, keyword)
608 9238 : CALL keyword_release(keyword)
609 :
610 : ! The origin of the coordinate system
611 : CALL keyword_create(keyword, __LOCATION__, name="SPATIAL_ORIGIN", &
612 : description="Gauge origin of the velocity gauge factor/spatial origin.", &
613 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
614 : enum_desc=s2a("Use Center of Mass", &
615 : "Use Center of Atomic Charges", &
616 : "Use User-defined Point", &
617 : "Use Origin of Coordinate System"), &
618 : enum_i_vals=(/use_mom_ref_com, &
619 : use_mom_ref_coac, &
620 : use_mom_ref_user, &
621 : use_mom_ref_zero/), &
622 9238 : default_i_val=use_mom_ref_zero)
623 9238 : CALL section_add_keyword(section, keyword)
624 9238 : CALL keyword_release(keyword)
625 :
626 : CALL keyword_create(keyword, __LOCATION__, name="SPATIAL_ORIGIN_REFERENCE", &
627 : description="User-defined reference point of the velocity gauge factor/spatial origin.", &
628 : usage="SPATIAL_ORIGIN_REFERENCE x y z", &
629 9238 : repeats=.FALSE., n_var=3, type_of_var=real_t, unit_str='bohr')
630 9238 : CALL section_add_keyword(section, keyword)
631 9238 : CALL keyword_release(keyword)
632 :
633 9238 : NULLIFY (subsection)
634 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
635 : description="print results of the magnetic dipole moment calculation", &
636 9238 : repeats=.FALSE.)
637 :
638 : CALL cp_print_key_section_create(print_key, __LOCATION__, "VCD", &
639 : description="Controls the printing of the APTs and AATs", &
640 9238 : print_level=low_print_level, add_last=add_last_numeric, filename="")
641 9238 : CALL section_add_subsection(subsection, print_key)
642 9238 : CALL section_release(print_key)
643 :
644 9238 : CALL section_add_subsection(section, subsection)
645 9238 : CALL section_release(subsection)
646 :
647 9238 : NULLIFY (subsection)
648 9238 : CALL create_interp_section(subsection)
649 9238 : CALL section_add_subsection(section, subsection)
650 9238 : CALL section_release(subsection)
651 :
652 9238 : END SUBROUTINE create_vcd_section
653 :
654 : ! **************************************************************************************************
655 : !> \brief creates the input structure used to activate
656 : !> calculation of induced current DFPT
657 : !> Available properties : none
658 : !> \param section the section to create
659 : !> \author MI/VW
660 : ! **************************************************************************************************
661 9238 : SUBROUTINE create_current_section(section)
662 : TYPE(section_type), POINTER :: section
663 :
664 : TYPE(keyword_type), POINTER :: keyword
665 : TYPE(section_type), POINTER :: print_key, subsection
666 :
667 9238 : NULLIFY (keyword, print_key, subsection)
668 :
669 9238 : CPASSERT(.NOT. ASSOCIATED(section))
670 : CALL section_create(section, __LOCATION__, name="current", &
671 : description="The induced current density is calculated by DFPT.", &
672 : n_keywords=4, n_subsections=1, repeats=.FALSE., &
673 27714 : citations=(/Sebastiani2001, Weber2009/))
674 :
675 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
676 : description="controls the activation of the induced current calculation", &
677 : usage="&CURRENT T", &
678 : default_l_val=.FALSE., &
679 9238 : lone_keyword_l_val=.TRUE.)
680 9238 : CALL section_add_keyword(section, keyword)
681 9238 : CALL keyword_release(keyword)
682 :
683 : CALL keyword_create(keyword, __LOCATION__, name="GAUGE", &
684 : description="The gauge used to compute the induced current within GAPW.", &
685 : usage="GAUGE R", &
686 : default_i_val=current_gauge_r_and_step_func, &
687 : enum_c_vals=s2a("R", "R_AND_STEP_FUNCTION", "ATOM"), &
688 : enum_desc=s2a("Position gauge (doesnt work well).", &
689 : "Position and step function for the soft and the local parts, respectively.", &
690 : "Atoms."), &
691 9238 : enum_i_vals=(/current_gauge_r, current_gauge_r_and_step_func, current_gauge_atom/))
692 9238 : CALL section_add_keyword(section, keyword)
693 9238 : CALL keyword_release(keyword)
694 :
695 : CALL keyword_create(keyword, __LOCATION__, name="GAUGE_ATOM_RADIUS", &
696 : description="Build the gauge=atom using only the atoms within this radius.", &
697 : usage="GAUGE_ATOM_RADIUS 10.0", &
698 : type_of_var=real_t, &
699 : default_r_val=cp_unit_to_cp2k(value=4.0_dp, unit_str="angstrom"), &
700 9238 : unit_str="angstrom")
701 9238 : CALL section_add_keyword(section, keyword)
702 9238 : CALL keyword_release(keyword)
703 :
704 : CALL keyword_create(keyword, __LOCATION__, name="USE_OLD_GAUGE_ATOM", &
705 : description="Use the old way to compute the gauge.", &
706 : usage="USE_OLD_GAUGE_ATOM T", &
707 9238 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
708 9238 : CALL section_add_keyword(section, keyword)
709 9238 : CALL keyword_release(keyword)
710 :
711 : CALL keyword_create(keyword, __LOCATION__, name="ORBITAL_CENTER", &
712 : description="The orbital center.", &
713 : usage="ORBITAL_CENTER WANNIER", &
714 : default_i_val=current_orb_center_wannier, &
715 : enum_c_vals=s2a("WANNIER", "COMMON", "ATOM", "BOX"), &
716 : enum_desc=s2a("Use the Wannier centers.", &
717 : "Use a common center (works only for an isolate molecule).", &
718 : "Use the atoms as center.", &
719 : "Boxing."), &
720 : enum_i_vals=(/current_orb_center_wannier, current_orb_center_common, &
721 9238 : current_orb_center_atom, current_orb_center_box/))
722 9238 : CALL section_add_keyword(section, keyword)
723 9238 : CALL keyword_release(keyword)
724 :
725 : CALL keyword_create(keyword, __LOCATION__, name="COMMON_CENTER", &
726 : description="The common center ", usage="COMMON_CENTER 0.0 1.0 0.0", &
727 : n_var=3, default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp/), type_of_var=real_t, &
728 9238 : unit_str="angstrom")
729 9238 : CALL section_add_keyword(section, keyword)
730 9238 : CALL keyword_release(keyword)
731 :
732 : CALL keyword_create(keyword, __LOCATION__, name="NBOX", &
733 : description="How many boxes along each directions ", usage="NBOX 6 6 5", &
734 9238 : n_var=3, default_i_vals=(/4, 4, 4/), type_of_var=integer_t)
735 9238 : CALL section_add_keyword(section, keyword)
736 9238 : CALL keyword_release(keyword)
737 :
738 : CALL keyword_create(keyword, __LOCATION__, name="CHI_PBC", &
739 : description="Calculate the succeptibility correction to the shift with PBC", &
740 : usage="CHI_PBC T", &
741 9238 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
742 9238 : CALL section_add_keyword(section, keyword)
743 9238 : CALL keyword_release(keyword)
744 :
745 : CALL keyword_create(keyword, __LOCATION__, name="FORCE_NO_FULL", &
746 : description="Avoid the calculation of the state dependent perturbation term, "// &
747 : "even if the orbital centers are set at Wannier centers or at Atom centers", &
748 : usage="FORCE_NO_FULL T", &
749 9238 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
750 9238 : CALL section_add_keyword(section, keyword)
751 9238 : CALL keyword_release(keyword)
752 :
753 : CALL keyword_create(keyword, __LOCATION__, name="SELECTED_STATES_ON_ATOM_LIST", &
754 : description="Indexes of the atoms for selecting"// &
755 : " the states to be used for the response calculations.", &
756 : usage="SELECTED_STATES_ON_ATOM_LIST 1 2 10", &
757 9238 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
758 9238 : CALL section_add_keyword(section, keyword)
759 9238 : CALL keyword_release(keyword)
760 :
761 : CALL keyword_create(keyword, __LOCATION__, name="SELECTED_STATES_ATOM_RADIUS", &
762 : description="Select all the states included in the given radius around each atoms "// &
763 : "in SELECTED_STATES_ON_ATOM_LIST.", &
764 : usage="SELECTED_STATES_ATOM_RADIUS 2.0", &
765 : type_of_var=real_t, &
766 : default_r_val=cp_unit_to_cp2k(value=4.0_dp, unit_str="angstrom"), &
767 9238 : unit_str="angstrom")
768 9238 : CALL section_add_keyword(section, keyword)
769 9238 : CALL keyword_release(keyword)
770 :
771 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_CURRENT", &
772 : description="Restart the induced current density calculation"// &
773 : " from a previous run (not working yet).", &
774 : usage="RESTART_CURRENT", default_l_val=.FALSE., &
775 9238 : lone_keyword_l_val=.TRUE.)
776 9238 : CALL section_add_keyword(section, keyword)
777 9238 : CALL keyword_release(keyword)
778 :
779 9238 : NULLIFY (subsection)
780 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
781 : description="print results of induced current density calculation", &
782 9238 : repeats=.FALSE.)
783 :
784 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CURRENT_CUBES", &
785 : description="Controls the printing of the induced current density (not working yet).", &
786 9238 : print_level=high_print_level, add_last=add_last_numeric, filename="")
787 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
788 : description="The stride (X,Y,Z) used to write the cube file "// &
789 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
790 : " 1 number valid for all components (not working yet).", &
791 9238 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
792 9238 : CALL section_add_keyword(print_key, keyword)
793 9238 : CALL keyword_release(keyword)
794 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
795 : description="append the cube files when they already exist", &
796 9238 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
797 9238 : CALL section_add_keyword(print_key, keyword)
798 9238 : CALL keyword_release(keyword)
799 :
800 9238 : CALL section_add_subsection(subsection, print_key)
801 9238 : CALL section_release(print_key)
802 :
803 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESPONSE_FUNCTION_CUBES", &
804 : description="Controls the printing of the response functions (not working yet).", &
805 9238 : print_level=high_print_level, add_last=add_last_numeric, filename="")
806 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
807 : description="The stride (X,Y,Z) used to write the cube file "// &
808 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
809 : " 1 number valid for all components (not working yet).", &
810 9238 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
811 9238 : CALL section_add_keyword(print_key, keyword)
812 9238 : CALL keyword_release(keyword)
813 :
814 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LU_BOUNDS", &
815 : variants=(/"CUBES_LU"/), &
816 : description="The lower and upper index of the states to be printed as cube (not working yet).", &
817 : usage="CUBES_LU_BOUNDS integer integer", &
818 18476 : n_var=2, default_i_vals=(/0, -2/), type_of_var=integer_t)
819 9238 : CALL section_add_keyword(print_key, keyword)
820 9238 : CALL keyword_release(keyword)
821 :
822 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LIST", &
823 : description="Indexes of the states to be printed as cube files "// &
824 : "This keyword can be repeated several times "// &
825 : "(useful if you have to specify many indexes) (not working yet).", &
826 : usage="CUBES_LIST 1 2", &
827 9238 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
828 9238 : CALL section_add_keyword(print_key, keyword)
829 9238 : CALL keyword_release(keyword)
830 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
831 : description="append the cube files when they already exist", &
832 9238 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
833 9238 : CALL section_add_keyword(print_key, keyword)
834 9238 : CALL keyword_release(keyword)
835 :
836 9238 : CALL section_add_subsection(subsection, print_key)
837 9238 : CALL section_release(print_key)
838 :
839 9238 : CALL section_add_subsection(section, subsection)
840 9238 : CALL section_release(subsection)
841 :
842 9238 : NULLIFY (subsection)
843 9238 : CALL create_interp_section(subsection)
844 9238 : CALL section_add_subsection(section, subsection)
845 9238 : CALL section_release(subsection)
846 :
847 9238 : END SUBROUTINE create_current_section
848 :
849 : ! **************************************************************************************************
850 : !> \brief creates the input structure used to activate
851 : !> calculation of NMR chemical shift using
852 : !> the induced current obtained from DFPT
853 : !> Available properties : none
854 : !> \param section the section to create
855 : !> \author MI/VW
856 : ! **************************************************************************************************
857 9238 : SUBROUTINE create_nmr_section(section)
858 : TYPE(section_type), POINTER :: section
859 :
860 : TYPE(keyword_type), POINTER :: keyword
861 : TYPE(section_type), POINTER :: print_key, subsection
862 :
863 9238 : NULLIFY (keyword, print_key, subsection)
864 :
865 9238 : CPASSERT(.NOT. ASSOCIATED(section))
866 : CALL section_create(section, __LOCATION__, name="nmr", &
867 : description="The chemical shift is calculated by DFPT.", &
868 : n_keywords=5, n_subsections=1, repeats=.FALSE., &
869 18476 : citations=(/Weber2009/))
870 :
871 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
872 : description="controls the activation of the nmr calculation", &
873 : usage="&NMR T", &
874 : default_l_val=.FALSE., &
875 9238 : lone_keyword_l_val=.TRUE.)
876 9238 : CALL section_add_keyword(section, keyword)
877 9238 : CALL keyword_release(keyword)
878 :
879 : CALL keyword_create(keyword, __LOCATION__, name="INTERPOLATE_SHIFT", &
880 : description="Calculate the soft part of the chemical shift by interpolation ", &
881 : usage="INTERPOLATE_SHIFT T", &
882 9238 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
883 9238 : CALL section_add_keyword(section, keyword)
884 9238 : CALL keyword_release(keyword)
885 :
886 : CALL keyword_create(keyword, __LOCATION__, name="NICS", &
887 : description="Calculate the chemical shift in a set of points"// &
888 : " given from an external file", usage="NICS", &
889 9238 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
890 9238 : CALL section_add_keyword(section, keyword)
891 9238 : CALL keyword_release(keyword)
892 :
893 : CALL keyword_create(keyword, __LOCATION__, name="NICS_FILE_NAME", &
894 : description="Name of the file with the NICS points coordinates", &
895 : usage="NICS_FILE_NAME nics_file", &
896 9238 : default_lc_val="nics_file")
897 9238 : CALL section_add_keyword(section, keyword)
898 9238 : CALL keyword_release(keyword)
899 :
900 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_NMR", &
901 : description="Restart the NMR calculation from a previous run (NOT WORKING YET)", &
902 : usage="RESTART_NMR", default_l_val=.FALSE., &
903 9238 : lone_keyword_l_val=.TRUE.)
904 9238 : CALL section_add_keyword(section, keyword)
905 9238 : CALL keyword_release(keyword)
906 :
907 : CALL keyword_create(keyword, __LOCATION__, name="SHIFT_GAPW_RADIUS", &
908 : description="While computing the local part of the shift (GAPW), "// &
909 : "the integration is restricted to nuclei that are within this radius.", &
910 : usage="SHIFT_GAPW_RADIUS 20.0", &
911 : type_of_var=real_t, &
912 : default_r_val=cp_unit_to_cp2k(value=60.0_dp, unit_str="angstrom"), &
913 9238 : unit_str="angstrom")
914 9238 : CALL section_add_keyword(section, keyword)
915 9238 : CALL keyword_release(keyword)
916 :
917 9238 : NULLIFY (subsection)
918 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
919 : description="print results of nmr calculation", &
920 9238 : repeats=.FALSE.)
921 :
922 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESPONSE_FUNCTION_CUBES", &
923 : description="Controls the printing of the response functions ", &
924 9238 : print_level=high_print_level, add_last=add_last_numeric, filename="")
925 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
926 : description="The stride (X,Y,Z) used to write the cube file "// &
927 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
928 : " 1 number valid for all components.", &
929 9238 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
930 9238 : CALL section_add_keyword(print_key, keyword)
931 9238 : CALL keyword_release(keyword)
932 :
933 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LU_BOUNDS", &
934 : variants=(/"CUBES_LU"/), &
935 : description="The lower and upper index of the states to be printed as cube", &
936 : usage="CUBES_LU_BOUNDS integer integer", &
937 18476 : n_var=2, default_i_vals=(/0, -2/), type_of_var=integer_t)
938 9238 : CALL section_add_keyword(print_key, keyword)
939 9238 : CALL keyword_release(keyword)
940 :
941 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LIST", &
942 : description="Indexes of the states to be printed as cube files "// &
943 : "This keyword can be repeated several times "// &
944 : "(useful if you have to specify many indexes).", &
945 : usage="CUBES_LIST 1 2", &
946 9238 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
947 9238 : CALL section_add_keyword(print_key, keyword)
948 9238 : CALL keyword_release(keyword)
949 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
950 : description="append the cube files when they already exist", &
951 9238 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
952 9238 : CALL section_add_keyword(print_key, keyword)
953 9238 : CALL keyword_release(keyword)
954 :
955 9238 : CALL section_add_subsection(subsection, print_key)
956 9238 : CALL section_release(print_key)
957 :
958 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CHI_TENSOR", &
959 : description="Controls the printing of susceptibility", &
960 9238 : print_level=high_print_level, add_last=add_last_numeric, filename="")
961 9238 : CALL section_add_subsection(subsection, print_key)
962 9238 : CALL section_release(print_key)
963 :
964 : CALL cp_print_key_section_create(print_key, __LOCATION__, "SHIELDING_TENSOR", &
965 : description="Controls the printing of the chemical shift", &
966 9238 : print_level=low_print_level, add_last=add_last_numeric, filename="")
967 :
968 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS_LU_BOUNDS", &
969 : variants=(/"ATOMS_LU"/), &
970 : description="The lower and upper atomic index for which the tensor is printed", &
971 : usage="ATOMS_LU_BOUNDS integer integer", &
972 18476 : n_var=2, default_i_vals=(/0, -2/), type_of_var=integer_t)
973 9238 : CALL section_add_keyword(print_key, keyword)
974 9238 : CALL keyword_release(keyword)
975 :
976 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS_LIST", &
977 : description="list of atoms for which the shift is printed into a file ", &
978 : usage="ATOMS_LIST 1 2", n_var=-1, &
979 9238 : type_of_var=integer_t, repeats=.TRUE.)
980 9238 : CALL section_add_keyword(print_key, keyword)
981 9238 : CALL keyword_release(keyword)
982 :
983 9238 : CALL section_add_subsection(subsection, print_key)
984 9238 : CALL section_release(print_key)
985 :
986 9238 : CALL section_add_subsection(section, subsection)
987 9238 : CALL section_release(subsection)
988 :
989 9238 : NULLIFY (subsection)
990 9238 : CALL create_interp_section(subsection)
991 9238 : CALL section_add_subsection(section, subsection)
992 9238 : CALL section_release(subsection)
993 :
994 9238 : END SUBROUTINE create_nmr_section
995 :
996 : ! **************************************************************************************************
997 : !> \brief creates the input structure used to activate
998 : !> calculation of NMR spin-spin coupling (implementation not operating)
999 : !> Available properties : none
1000 : !> \param section the section to create
1001 : !> \author VW
1002 : ! **************************************************************************************************
1003 9238 : SUBROUTINE create_spin_spin_section(section)
1004 : TYPE(section_type), POINTER :: section
1005 :
1006 : TYPE(keyword_type), POINTER :: keyword
1007 : TYPE(section_type), POINTER :: print_key, subsection
1008 :
1009 9238 : NULLIFY (keyword, print_key, subsection)
1010 :
1011 9238 : CPASSERT(.NOT. ASSOCIATED(section))
1012 : CALL section_create(section, __LOCATION__, name="spinspin", &
1013 : description="Compute indirect spin-spin coupling constants.", &
1014 9238 : n_keywords=5, n_subsections=1, repeats=.FALSE.)
1015 :
1016 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1017 : description="controls the activation of the nmr calculation", &
1018 : usage="&SPINSPIN T", &
1019 : default_l_val=.FALSE., &
1020 9238 : lone_keyword_l_val=.TRUE.)
1021 9238 : CALL section_add_keyword(section, keyword)
1022 9238 : CALL keyword_release(keyword)
1023 :
1024 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_SPINSPIN", &
1025 : description="Restart the spin-spin calculation from a previous run (NOT WORKING YET)", &
1026 : usage="RESTART_SPINSPIN", default_l_val=.FALSE., &
1027 9238 : lone_keyword_l_val=.TRUE.)
1028 9238 : CALL section_add_keyword(section, keyword)
1029 9238 : CALL keyword_release(keyword)
1030 :
1031 : CALL keyword_create(keyword, __LOCATION__, name="ISSC_ON_ATOM_LIST", &
1032 : description="Atoms for which the issc is computed.", &
1033 : usage="ISSC_ON_ATOM_LIST 1 2 10", &
1034 9238 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1035 9238 : CALL section_add_keyword(section, keyword)
1036 9238 : CALL keyword_release(keyword)
1037 :
1038 : CALL keyword_create(keyword, __LOCATION__, name="DO_FC", &
1039 : description="Compute the Fermi contact contribution", &
1040 : usage="DO_FC F", &
1041 9238 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1042 9238 : CALL section_add_keyword(section, keyword)
1043 9238 : CALL keyword_release(keyword)
1044 :
1045 : CALL keyword_create(keyword, __LOCATION__, name="DO_SD", &
1046 : description="Compute the spin-dipolar contribution", &
1047 : usage="DO_SD F", &
1048 9238 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1049 9238 : CALL section_add_keyword(section, keyword)
1050 9238 : CALL keyword_release(keyword)
1051 :
1052 : CALL keyword_create(keyword, __LOCATION__, name="DO_PSO", &
1053 : description="Compute the paramagnetic spin-orbit contribution", &
1054 : usage="DO_PSO F", &
1055 9238 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1056 9238 : CALL section_add_keyword(section, keyword)
1057 9238 : CALL keyword_release(keyword)
1058 :
1059 : CALL keyword_create(keyword, __LOCATION__, name="DO_DSO", &
1060 : description="Compute the diamagnetic spin-orbit contribution (NOT YET IMPLEMENTED)", &
1061 : usage="DO_DSO F", &
1062 9238 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1063 9238 : CALL section_add_keyword(section, keyword)
1064 9238 : CALL keyword_release(keyword)
1065 :
1066 9238 : NULLIFY (subsection)
1067 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
1068 : description="print results of the indirect spin-spin calculation", &
1069 9238 : repeats=.FALSE.)
1070 :
1071 : CALL cp_print_key_section_create(print_key, __LOCATION__, "K_MATRIX", &
1072 : description="Controls the printing of the indirect spin-spin matrix", &
1073 9238 : print_level=low_print_level, add_last=add_last_numeric, filename="")
1074 :
1075 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS_LIST", &
1076 : description="list of atoms for which the indirect spin-spin is printed into a file ", &
1077 : usage="ATOMS_LIST 1 2", n_var=-1, &
1078 9238 : type_of_var=integer_t, repeats=.TRUE.)
1079 9238 : CALL section_add_keyword(print_key, keyword)
1080 9238 : CALL keyword_release(keyword)
1081 :
1082 9238 : CALL section_add_subsection(subsection, print_key)
1083 9238 : CALL section_release(print_key)
1084 :
1085 9238 : CALL section_add_subsection(section, subsection)
1086 9238 : CALL section_release(subsection)
1087 :
1088 9238 : NULLIFY (subsection)
1089 9238 : CALL create_interp_section(subsection)
1090 9238 : CALL section_add_subsection(section, subsection)
1091 9238 : CALL section_release(subsection)
1092 :
1093 9238 : END SUBROUTINE create_spin_spin_section
1094 :
1095 : ! **************************************************************************************************
1096 : !> \brief creates the input structure used to activate
1097 : !> calculation of EPR using
1098 : !> the induced current obtained from DFPT
1099 : !> Available properties : none
1100 : !> \param section the section to create
1101 : !> \author VW
1102 : ! **************************************************************************************************
1103 9238 : SUBROUTINE create_epr_section(section)
1104 : TYPE(section_type), POINTER :: section
1105 :
1106 : TYPE(keyword_type), POINTER :: keyword
1107 : TYPE(section_type), POINTER :: print_key, subsection, subsubsection
1108 :
1109 9238 : NULLIFY (keyword, print_key, subsection, subsubsection)
1110 :
1111 9238 : CPASSERT(.NOT. ASSOCIATED(section))
1112 : CALL section_create(section, __LOCATION__, name="EPR", &
1113 : description="The g tensor is calculated by DFPT ", &
1114 : n_keywords=5, n_subsections=1, repeats=.FALSE., &
1115 18476 : citations=(/Weber2009/))
1116 :
1117 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1118 : description="controls the activation of the epr calculation", &
1119 : usage="&EPR T", &
1120 : default_l_val=.FALSE., &
1121 9238 : lone_keyword_l_val=.TRUE.)
1122 9238 : CALL section_add_keyword(section, keyword)
1123 9238 : CALL keyword_release(keyword)
1124 :
1125 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_EPR", &
1126 : description="Restart the EPR calculation from a previous run (NOT WORKING)", &
1127 : usage="RESTART_EPR", default_l_val=.FALSE., &
1128 9238 : lone_keyword_l_val=.TRUE.)
1129 9238 : CALL section_add_keyword(section, keyword)
1130 9238 : CALL keyword_release(keyword)
1131 :
1132 9238 : NULLIFY (subsection)
1133 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
1134 : description="print results of epr calculation", &
1135 9238 : repeats=.FALSE.)
1136 :
1137 : CALL cp_print_key_section_create(print_key, __LOCATION__, "NABLAVKS_CUBES", &
1138 : description="Controls the printing of the components of nabla v_ks ", &
1139 9238 : print_level=high_print_level, add_last=add_last_numeric, filename="")
1140 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1141 : description="The stride (X,Y,Z) used to write the cube file "// &
1142 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1143 : " 1 number valid for all components.", &
1144 9238 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1145 9238 : CALL section_add_keyword(print_key, keyword)
1146 9238 : CALL keyword_release(keyword)
1147 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1148 : description="append the cube files when they already exist", &
1149 9238 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1150 9238 : CALL section_add_keyword(print_key, keyword)
1151 9238 : CALL keyword_release(keyword)
1152 :
1153 9238 : CALL section_add_subsection(subsection, print_key)
1154 9238 : CALL section_release(print_key)
1155 :
1156 : CALL cp_print_key_section_create(print_key, __LOCATION__, "G_TENSOR", &
1157 : description="Controls the printing of the g tensor", &
1158 9238 : print_level=high_print_level, add_last=add_last_numeric, filename="")
1159 9238 : CALL create_xc_section(subsubsection)
1160 9238 : CALL section_add_subsection(print_key, subsubsection)
1161 9238 : CALL section_release(subsubsection)
1162 :
1163 : CALL keyword_create(keyword, __LOCATION__, name="GAPW_MAX_ALPHA", &
1164 : description="Maximum alpha of GTH potentials allowed on the soft grids ", &
1165 9238 : usage="GAPW_MAX_ALPHA real", default_r_val=5.0_dp)
1166 9238 : CALL section_add_keyword(print_key, keyword)
1167 9238 : CALL keyword_release(keyword)
1168 :
1169 : CALL keyword_create(keyword, __LOCATION__, name="SOO_RHO_HARD", &
1170 : description="Whether or not to include the atomic parts of the density "// &
1171 : "in the SOO part of the g tensor", usage="SOO_RHO_HARD", &
1172 9238 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1173 9238 : CALL section_add_keyword(print_key, keyword)
1174 9238 : CALL keyword_release(keyword)
1175 :
1176 9238 : CALL section_add_subsection(subsection, print_key)
1177 9238 : CALL section_release(print_key)
1178 :
1179 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESPONSE_FUNCTION_CUBES", &
1180 : description="Controls the printing of the response functions ", &
1181 9238 : print_level=high_print_level, add_last=add_last_numeric, filename="")
1182 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1183 : description="The stride (X,Y,Z) used to write the cube file "// &
1184 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1185 : " 1 number valid for all components.", &
1186 9238 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1187 9238 : CALL section_add_keyword(print_key, keyword)
1188 9238 : CALL keyword_release(keyword)
1189 :
1190 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LU_BOUNDS", &
1191 : variants=(/"CUBES_LU"/), &
1192 : description="The lower and upper index of the states to be printed as cube", &
1193 : usage="CUBES_LU_BOUNDS integer integer", &
1194 18476 : n_var=2, default_i_vals=(/0, -2/), type_of_var=integer_t)
1195 9238 : CALL section_add_keyword(print_key, keyword)
1196 9238 : CALL keyword_release(keyword)
1197 :
1198 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LIST", &
1199 : description="Indexes of the states to be printed as cube files "// &
1200 : "This keyword can be repeated several times "// &
1201 : "(useful if you have to specify many indexes).", &
1202 : usage="CUBES_LIST 1 2", &
1203 9238 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1204 9238 : CALL section_add_keyword(print_key, keyword)
1205 9238 : CALL keyword_release(keyword)
1206 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1207 : description="append the cube files when they already exist", &
1208 9238 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1209 9238 : CALL section_add_keyword(print_key, keyword)
1210 9238 : CALL keyword_release(keyword)
1211 :
1212 9238 : CALL section_add_subsection(subsection, print_key)
1213 9238 : CALL section_release(print_key)
1214 :
1215 9238 : CALL section_add_subsection(section, subsection)
1216 9238 : CALL section_release(subsection)
1217 :
1218 9238 : NULLIFY (subsection)
1219 9238 : CALL create_interp_section(subsection)
1220 9238 : CALL section_add_subsection(section, subsection)
1221 9238 : CALL section_release(subsection)
1222 :
1223 9238 : END SUBROUTINE create_epr_section
1224 :
1225 : ! **************************************************************************************************
1226 : !> \brief creates the input structure used to activate
1227 : !> calculation of polarizability tensor DFPT
1228 : !> Available properties : none
1229 : !> \param section the section to create
1230 : !> \author SL
1231 : ! **************************************************************************************************
1232 9238 : SUBROUTINE create_polarizability_section(section)
1233 :
1234 : TYPE(section_type), POINTER :: section
1235 :
1236 : TYPE(keyword_type), POINTER :: keyword
1237 : TYPE(section_type), POINTER :: print_key, subsection
1238 :
1239 9238 : NULLIFY (keyword, print_key, subsection)
1240 :
1241 9238 : CPASSERT(.NOT. ASSOCIATED(section))
1242 : CALL section_create(section, __LOCATION__, name="POLAR", &
1243 : description="Compute polarizabilities.", &
1244 : n_keywords=5, n_subsections=1, repeats=.FALSE., &
1245 18476 : citations=(/Putrino2002/))
1246 :
1247 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1248 : description="controls the activation of the polarizability calculation", &
1249 : usage="&POLAR T", &
1250 : default_l_val=.FALSE., &
1251 9238 : lone_keyword_l_val=.TRUE.)
1252 9238 : CALL section_add_keyword(section, keyword)
1253 9238 : CALL keyword_release(keyword)
1254 :
1255 : CALL keyword_create(keyword, __LOCATION__, name="DO_RAMAN", &
1256 : description="Compute the electric-dipole--electric-dipole polarizability", &
1257 : usage="DO_RAMAN F", &
1258 : citations=(/Luber2014/), &
1259 18476 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1260 9238 : CALL section_add_keyword(section, keyword)
1261 9238 : CALL keyword_release(keyword)
1262 :
1263 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC_DIPOLE_OPERATOR", &
1264 : description="Type of dipole operator: Berry phase(T) or Local(F)", &
1265 : usage="PERIODIC_DIPOLE_OPERATOR T", &
1266 9238 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1267 9238 : CALL section_add_keyword(section, keyword)
1268 9238 : CALL keyword_release(keyword)
1269 :
1270 9238 : NULLIFY (subsection)
1271 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
1272 : description="print results of the polarizability calculation", &
1273 9238 : repeats=.FALSE.)
1274 :
1275 : CALL cp_print_key_section_create(print_key, __LOCATION__, "POLAR_MATRIX", &
1276 : description="Controls the printing of the polarizabilities", &
1277 9238 : print_level=low_print_level, add_last=add_last_numeric, filename="")
1278 :
1279 9238 : CALL section_add_subsection(subsection, print_key)
1280 9238 : CALL section_release(print_key)
1281 9238 : CALL section_add_subsection(section, subsection)
1282 9238 : CALL section_release(subsection)
1283 :
1284 9238 : NULLIFY (subsection)
1285 9238 : CALL create_interp_section(subsection)
1286 9238 : CALL section_add_subsection(section, subsection)
1287 9238 : CALL section_release(subsection)
1288 :
1289 9238 : END SUBROUTINE create_polarizability_section
1290 :
1291 : ! **************************************************************************************************
1292 : !> \brief creates the section for electron transfer coupling
1293 : !> \param section ...
1294 : !> \author fschiff
1295 : ! **************************************************************************************************
1296 9238 : SUBROUTINE create_et_coupling_section(section)
1297 : TYPE(section_type), POINTER :: section
1298 :
1299 : TYPE(keyword_type), POINTER :: keyword
1300 : TYPE(section_type), POINTER :: print_key, subsection
1301 :
1302 9238 : NULLIFY (keyword)
1303 9238 : CPASSERT(.NOT. ASSOCIATED(section))
1304 : CALL section_create(section, __LOCATION__, name="ET_COUPLING", &
1305 : description="specifies the two constraints/restraints for extracting ET coupling elements", &
1306 27714 : n_keywords=1, n_subsections=4, repeats=.FALSE., citations=(/Kondov2007, Futera2017/))
1307 :
1308 9238 : NULLIFY (subsection)
1309 9238 : CALL create_ddapc_restraint_section(subsection, "DDAPC_RESTRAINT_A")
1310 9238 : CALL section_add_subsection(section, subsection)
1311 9238 : CALL section_release(subsection)
1312 :
1313 9238 : NULLIFY (subsection)
1314 9238 : CALL create_ddapc_restraint_section(subsection, "DDAPC_RESTRAINT_B")
1315 9238 : CALL section_add_subsection(section, subsection)
1316 9238 : CALL section_release(subsection)
1317 :
1318 9238 : NULLIFY (subsection)
1319 9238 : CALL create_projection(subsection, "PROJECTION")
1320 9238 : CALL section_add_subsection(section, subsection)
1321 9238 : CALL section_release(subsection)
1322 :
1323 : CALL keyword_create(keyword, __LOCATION__, name="TYPE_OF_CONSTRAINT", &
1324 : description="Specifies the type of constraint", &
1325 : usage="TYPE_OF_CONSTRAINT DDAPC", &
1326 : enum_c_vals=s2a("NONE", "DDAPC"), &
1327 : enum_i_vals=(/do_no_et, do_et_ddapc/), &
1328 : enum_desc=s2a("NONE", "DDAPC Constraint"), &
1329 9238 : default_i_val=do_no_et)
1330 9238 : CALL section_add_keyword(section, keyword)
1331 9238 : CALL keyword_release(keyword)
1332 :
1333 9238 : NULLIFY (print_key)
1334 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
1335 : description="Controls the printing basic info about the method", &
1336 9238 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1337 9238 : CALL section_add_subsection(section, print_key)
1338 9238 : CALL section_release(print_key)
1339 :
1340 9238 : END SUBROUTINE create_et_coupling_section
1341 :
1342 : ! **************************************************************************************************
1343 : !> \brief defines input sections for specification of Hilbert space partitioning
1344 : !> in projection-operator approach of electronic coupling calulation
1345 : !> \param section pointer to the section data structure
1346 : !> \param section_name name of the projection section
1347 : !> \author Z. Futera (02.2017)
1348 : ! **************************************************************************************************
1349 9238 : SUBROUTINE create_projection(section, section_name)
1350 :
1351 : ! Routine arguments
1352 : TYPE(section_type), POINTER :: section
1353 : CHARACTER(len=*), INTENT(in) :: section_name
1354 :
1355 : TYPE(keyword_type), POINTER :: keyword
1356 : TYPE(section_type), POINTER :: print_key, section_block, section_print
1357 :
1358 : ! Routine name for dubug purposes
1359 :
1360 : ! Sanity check
1361 0 : CPASSERT(.NOT. ASSOCIATED(section))
1362 :
1363 : ! Initialization
1364 9238 : NULLIFY (keyword)
1365 9238 : NULLIFY (print_key)
1366 9238 : NULLIFY (section_block)
1367 9238 : NULLIFY (section_print)
1368 :
1369 : ! Input-file section definition
1370 : CALL section_create(section, __LOCATION__, name=TRIM(ADJUSTL(section_name)), &
1371 : description="Projection-operator approach fo ET coupling calculation", &
1372 9238 : n_keywords=0, n_subsections=2, repeats=.FALSE.)
1373 :
1374 : ! Subsection #0: Log printing
1375 : CALL cp_print_key_section_create(print_key, __LOCATION__, 'PROGRAM_RUN_INFO', &
1376 : description="Controls printing of data and informations to log file", &
1377 9238 : print_level=low_print_level, filename="__STD_OUT__")
1378 9238 : CALL section_add_subsection(section, print_key)
1379 9238 : CALL section_release(print_key)
1380 :
1381 : ! Subsection #1: Atomic blocks
1382 : CALL section_create(section_block, __LOCATION__, name='BLOCK', &
1383 : description="Part of the system (donor, acceptor, bridge,...)", &
1384 9238 : n_keywords=2, n_subsections=1, repeats=.TRUE.)
1385 9238 : CALL section_add_subsection(section, section_block)
1386 :
1387 : ! S#1 - Keyword #1: Atom IDs defining a Hilbert space block
1388 : CALL keyword_create(keyword, __LOCATION__, name='ATOMS', &
1389 : description="Array of atom IDs in the system part", &
1390 : usage="ATOMS {integer} {integer} .. {integer}", &
1391 9238 : n_var=-1, type_of_var=integer_t, repeats=.FALSE.)
1392 9238 : CALL section_add_keyword(section_block, keyword)
1393 9238 : CALL keyword_release(keyword)
1394 :
1395 : ! S#1 - Keyword #1: Atom IDs defining a Hilbert space block
1396 : CALL keyword_create(keyword, __LOCATION__, name='NELECTRON', &
1397 : description="Number of electrons expected in the system part", &
1398 9238 : usage="NELECTRON {integer}", default_i_val=0)
1399 9238 : CALL section_add_keyword(section_block, keyword)
1400 9238 : CALL keyword_release(keyword)
1401 :
1402 : ! S#1 - Subsection #1: Printing setting
1403 : CALL section_create(section_print, __LOCATION__, name='PRINT', &
1404 : description="Possible printing options in ET system part", &
1405 9238 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
1406 9238 : CALL section_add_subsection(section_block, section_print)
1407 :
1408 : ! S#1 - S#1 - Keyword #1: MO coefficient on specific atom
1409 : CALL keyword_create(keyword, __LOCATION__, name='MO_COEFF_ATOM', &
1410 : description="Print out MO coeffiecients on given atom", &
1411 : usage="MO_COEFF_ATOM {integer} {integer} .. {integer}", &
1412 9238 : type_of_var=integer_t, n_var=-1, repeats=.TRUE.)
1413 9238 : CALL section_add_keyword(section_print, keyword)
1414 9238 : CALL keyword_release(keyword)
1415 :
1416 : ! S#1 - S#1 - Keyword #1: MO coefficient of specific state
1417 : CALL keyword_create(keyword, __LOCATION__, name='MO_COEFF_ATOM_STATE', &
1418 : description="Print out MO coeffiecients of specific state", &
1419 : usage="MO_COEFF_ATOM_STATE {integer} {integer} .. {integer}", &
1420 9238 : type_of_var=integer_t, n_var=-1, repeats=.TRUE.)
1421 9238 : CALL section_add_keyword(section_print, keyword)
1422 9238 : CALL keyword_release(keyword)
1423 :
1424 : ! S#1 - S#1 - Subsection #1: Saving MOs to CUBE files
1425 : CALL cp_print_key_section_create(print_key, __LOCATION__, 'MO_CUBES', &
1426 : description="Controls saving of MO cube files", &
1427 9238 : print_level=high_print_level, filename="")
1428 :
1429 : ! S#1 - S#1 - S#1 - Keyword #1: Stride
1430 : CALL keyword_create(keyword, __LOCATION__, name='STRIDE', &
1431 : description="The stride (X,Y,Z) used to write the cube file", &
1432 : usage="STRIDE {integer} {integer} {integer}", n_var=-1, &
1433 9238 : default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1434 9238 : CALL section_add_keyword(print_key, keyword)
1435 9238 : CALL keyword_release(keyword)
1436 :
1437 : ! S#1 - S#1 - S#1 - Keyword #2: List of MO IDs
1438 : CALL keyword_create(keyword, __LOCATION__, name='MO_LIST', &
1439 : description="Indices of molecular orbitals to save", &
1440 : usage="MO_LIST {integer} {integer} .. {integer}", &
1441 9238 : type_of_var=integer_t, n_var=-1, repeats=.TRUE.)
1442 9238 : CALL section_add_keyword(print_key, keyword)
1443 9238 : CALL keyword_release(keyword)
1444 :
1445 : ! S#1 - S#1 - S#1 - Keyword #2: Number of unoccupied states
1446 : CALL keyword_create(keyword, __LOCATION__, name='NLUMO', &
1447 : description="Number of unoccupied molecular orbitals to save", &
1448 9238 : usage="NLUMO {integer}", default_i_val=1)
1449 9238 : CALL section_add_keyword(print_key, keyword)
1450 9238 : CALL keyword_release(keyword)
1451 :
1452 : ! S#1 - S#1 - S#1 - Keyword #3: Number of occupied states
1453 : CALL keyword_create(keyword, __LOCATION__, name='NHOMO', &
1454 : description="Number of occupied molecular orbitals to save", &
1455 9238 : usage="NHOMO {integer}", default_i_val=1)
1456 9238 : CALL section_add_keyword(print_key, keyword)
1457 9238 : CALL keyword_release(keyword)
1458 :
1459 9238 : CALL section_add_subsection(section_print, print_key)
1460 9238 : CALL section_release(print_key)
1461 :
1462 : ! S#1 - S#1 - Clean
1463 9238 : CALL section_release(section_print)
1464 :
1465 : ! S#1 - Clean
1466 9238 : CALL section_release(section_block)
1467 :
1468 : ! S#1 - Subsection #1: Printing setting
1469 : CALL section_create(section_print, __LOCATION__, name='PRINT', &
1470 : description="Possible printing options in ET", &
1471 9238 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
1472 9238 : CALL section_add_subsection(section, section_print)
1473 :
1474 : ! Print couplings
1475 : CALL cp_print_key_section_create(print_key, __LOCATION__, 'COUPLINGS', &
1476 : description="Controls printing couplings onto file", &
1477 9238 : print_level=low_print_level, filename="")
1478 :
1479 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1480 : description="append the files when they already exist", &
1481 9238 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1482 9238 : CALL section_add_keyword(print_key, keyword)
1483 9238 : CALL keyword_release(keyword)
1484 :
1485 9238 : CALL section_add_subsection(section_print, print_key)
1486 9238 : CALL section_release(print_key)
1487 :
1488 9238 : CALL section_release(section_print)
1489 :
1490 9238 : END SUBROUTINE create_projection
1491 :
1492 : ! **************************************************************************************************
1493 : !> \brief creates an input section for tddfpt calculation
1494 : !> \param section section to create
1495 : !> \par History
1496 : !> * 05.2016 forked from create_tddfpt_section [Sergey Chulkov]
1497 : !> * 08.2016 moved from module input_cp2k_dft [Sergey Chulkov]
1498 : ! **************************************************************************************************
1499 18476 : SUBROUTINE create_tddfpt2_section(section)
1500 : TYPE(section_type), POINTER :: section
1501 :
1502 : TYPE(keyword_type), POINTER :: keyword
1503 : TYPE(section_type), POINTER :: print_key, subsection
1504 :
1505 18476 : CPASSERT(.NOT. ASSOCIATED(section))
1506 : CALL section_create(section, __LOCATION__, name="TDDFPT", &
1507 : description="Parameters needed to set up the Time-Dependent "// &
1508 : "Density Functional Perturbation Theory. "// &
1509 : "Current implementation works for hybrid functionals. "// &
1510 : "Can be used with Gaussian and Plane Waves (GPW) method only.", &
1511 : n_keywords=12, n_subsections=4, repeats=.FALSE., &
1512 36952 : citations=(/Iannuzzi2005/))
1513 :
1514 18476 : NULLIFY (keyword, print_key, subsection)
1515 :
1516 : CALL keyword_create(keyword, __LOCATION__, &
1517 : name="_SECTION_PARAMETERS_", &
1518 : description="Controls the activation of the TDDFPT procedure", &
1519 : default_l_val=.FALSE., &
1520 18476 : lone_keyword_l_val=.TRUE.)
1521 18476 : CALL section_add_keyword(section, keyword)
1522 18476 : CALL keyword_release(keyword)
1523 :
1524 : ! Integer
1525 : CALL keyword_create(keyword, __LOCATION__, name="NSTATES", &
1526 : description="Number of excited states to converge.", &
1527 : n_var=1, type_of_var=integer_t, &
1528 18476 : default_i_val=1)
1529 18476 : CALL section_add_keyword(section, keyword)
1530 18476 : CALL keyword_release(keyword)
1531 :
1532 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1533 : description="Maximal number of iterations to be performed.", &
1534 : n_var=1, type_of_var=integer_t, &
1535 18476 : default_i_val=50)
1536 18476 : CALL section_add_keyword(section, keyword)
1537 18476 : CALL keyword_release(keyword)
1538 :
1539 : CALL keyword_create(keyword, __LOCATION__, name="MAX_KV", &
1540 : description="Maximal number of Krylov space vectors. "// &
1541 : "Davidson iterations will be restarted upon reaching this limit.", &
1542 : n_var=1, type_of_var=integer_t, &
1543 18476 : default_i_val=5000)
1544 18476 : CALL section_add_keyword(section, keyword)
1545 18476 : CALL keyword_release(keyword)
1546 :
1547 : CALL keyword_create(keyword, __LOCATION__, name="NLUMO", &
1548 : description="Number of unoccupied orbitals to consider. "// &
1549 : "Default is to use all unoccupied orbitals (-1).", &
1550 : n_var=1, type_of_var=integer_t, &
1551 18476 : default_i_val=-1)
1552 18476 : CALL section_add_keyword(section, keyword)
1553 18476 : CALL keyword_release(keyword)
1554 :
1555 : CALL keyword_create(keyword, __LOCATION__, name="NPROC_STATE", &
1556 : description="Number of MPI processes to be used per excited state. "// &
1557 : "Default is to use all processors (0).", &
1558 : n_var=1, type_of_var=integer_t, &
1559 18476 : default_i_val=0)
1560 18476 : CALL section_add_keyword(section, keyword)
1561 18476 : CALL keyword_release(keyword)
1562 :
1563 : ! kernel type
1564 : CALL keyword_create(keyword, __LOCATION__, name="KERNEL", &
1565 : description="Options to compute the kernel", &
1566 : usage="KERNEL FULL", &
1567 : enum_c_vals=s2a("FULL", "sTDA", "NONE"), &
1568 : enum_i_vals=(/tddfpt_kernel_full, tddfpt_kernel_stda, tddfpt_kernel_none/), &
1569 18476 : default_i_val=tddfpt_kernel_full)
1570 18476 : CALL section_add_keyword(section, keyword)
1571 18476 : CALL keyword_release(keyword)
1572 :
1573 : CALL keyword_create(keyword, __LOCATION__, name="OE_CORR", &
1574 : description="Orbital energy correction potential.", &
1575 : enum_c_vals=s2a("NONE", "LB94", "GLLB", "SAOP", "SHIFT"), &
1576 : enum_i_vals=(/oe_none, oe_lb, oe_gllb, oe_saop, oe_shift/), &
1577 : enum_desc=s2a("No orbital correction scheme is used", &
1578 : "van Leeuwen and Baerends. PRA, 49:2421, 1994", &
1579 : "Gritsenko, van Leeuwen, van Lenthe, Baerends. PRA, 51:1944, 1995", &
1580 : "Gritsenko, Schipper, Baerends. Chem. Phys. Lett., 302:199, 1999", &
1581 : "Constant shift of virtual and/or open-shell orbitals"), &
1582 18476 : default_i_val=oe_none)
1583 18476 : CALL section_add_keyword(section, keyword)
1584 18476 : CALL keyword_release(keyword)
1585 :
1586 : ! SHIFTS
1587 : CALL keyword_create(keyword, __LOCATION__, name="EV_SHIFT", &
1588 : variants=s2a("VIRTUAL_SHIFT"), &
1589 : description="Constant shift of virtual state eigenvalues.", &
1590 : usage="EV_SHIFT 0.500", &
1591 : n_var=1, type_of_var=real_t, &
1592 : unit_str="eV", &
1593 18476 : default_r_val=0.0_dp)
1594 18476 : CALL section_add_keyword(section, keyword)
1595 18476 : CALL keyword_release(keyword)
1596 : !
1597 : CALL keyword_create(keyword, __LOCATION__, name="EOS_SHIFT", &
1598 : variants=s2a("OPEN_SHELL_SHIFT"), &
1599 : description="Constant shift of open shell eigenvalues.", &
1600 : usage="EOS_SHIFT 0.200", &
1601 : n_var=1, type_of_var=real_t, &
1602 : unit_str="eV", &
1603 18476 : default_r_val=0.0_dp)
1604 18476 : CALL section_add_keyword(section, keyword)
1605 18476 : CALL keyword_release(keyword)
1606 :
1607 : ! Real
1608 : CALL keyword_create(keyword, __LOCATION__, name="CONVERGENCE", &
1609 : description="Target accuracy for excited state energies.", &
1610 : n_var=1, type_of_var=real_t, unit_str="hartree", &
1611 18476 : default_r_val=1.0e-5_dp)
1612 18476 : CALL section_add_keyword(section, keyword)
1613 18476 : CALL keyword_release(keyword)
1614 :
1615 : CALL keyword_create(keyword, __LOCATION__, name="MIN_AMPLITUDE", &
1616 : description="The smallest excitation amplitude to print.", &
1617 : n_var=1, type_of_var=real_t, &
1618 18476 : default_r_val=5.0e-2_dp)
1619 18476 : CALL section_add_keyword(section, keyword)
1620 18476 : CALL keyword_release(keyword)
1621 :
1622 : CALL keyword_create(keyword, __LOCATION__, name="ORTHOGONAL_EPS", &
1623 : description="The largest possible overlap between the ground state and "// &
1624 : "orthogonalised excited state wave-functions. Davidson iterations "// &
1625 : "will be restarted when the overlap goes beyond this threshold in "// &
1626 : "order to prevent numerical instability.", &
1627 : n_var=1, type_of_var=real_t, &
1628 18476 : default_r_val=1.0e-4_dp)
1629 18476 : CALL section_add_keyword(section, keyword)
1630 18476 : CALL keyword_release(keyword)
1631 :
1632 : ! Logical
1633 : CALL keyword_create(keyword, __LOCATION__, name="RESTART", &
1634 : description="Restart the TDDFPT calculation if a restart file exists", &
1635 : n_var=1, type_of_var=logical_t, &
1636 18476 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1637 18476 : CALL section_add_keyword(section, keyword)
1638 18476 : CALL keyword_release(keyword)
1639 :
1640 : CALL keyword_create(keyword, __LOCATION__, name="RKS_TRIPLETS", &
1641 : description="Compute triplet excited states using spin-unpolarised molecular orbitals.", &
1642 : n_var=1, type_of_var=logical_t, &
1643 18476 : default_l_val=.FALSE.)
1644 18476 : CALL section_add_keyword(section, keyword)
1645 18476 : CALL keyword_release(keyword)
1646 :
1647 : CALL keyword_create(keyword, __LOCATION__, name="ADMM_KERNEL_XC_CORRECTION", &
1648 : description="Use/Ignore ADMM correction xc functional for TD kernel. "// &
1649 : "XC correction functional is defined in ground state XC section.", &
1650 : n_var=1, type_of_var=logical_t, &
1651 18476 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1652 18476 : CALL section_add_keyword(section, keyword)
1653 18476 : CALL keyword_release(keyword)
1654 :
1655 : CALL keyword_create(keyword, __LOCATION__, name="ADMM_KERNEL_CORRECTION_SYMMETRIC", &
1656 : description="ADMM correction functional in kernel is applied symmetrically. "// &
1657 : "Original implementation is using a non-symmetric formula.", &
1658 : n_var=1, type_of_var=logical_t, &
1659 18476 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1660 18476 : CALL section_add_keyword(section, keyword)
1661 18476 : CALL keyword_release(keyword)
1662 :
1663 : CALL keyword_create(keyword, __LOCATION__, name="DO_LRIGPW", &
1664 : description="Local resolution of identity for Coulomb contribution.", &
1665 : n_var=1, type_of_var=logical_t, &
1666 18476 : default_l_val=.FALSE.)
1667 18476 : CALL section_add_keyword(section, keyword)
1668 18476 : CALL keyword_release(keyword)
1669 :
1670 : CALL keyword_create(keyword, __LOCATION__, name="AUTO_BASIS", &
1671 : description="Specify size of automatically generated auxiliary basis sets: "// &
1672 : "Options={small,medium,large,huge}", &
1673 : usage="AUTO_BASIS {basis_type} {basis_size}", &
1674 55428 : type_of_var=char_t, repeats=.TRUE., n_var=-1, default_c_vals=(/"X", "X"/))
1675 18476 : CALL section_add_keyword(section, keyword)
1676 18476 : CALL keyword_release(keyword)
1677 :
1678 : CALL keyword_create(keyword, __LOCATION__, name="DO_SMEARING", &
1679 : description="Implying smeared occupation. ", &
1680 : n_var=1, type_of_var=logical_t, &
1681 18476 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1682 18476 : CALL section_add_keyword(section, keyword)
1683 18476 : CALL keyword_release(keyword)
1684 :
1685 : CALL keyword_create(keyword, __LOCATION__, name="EXCITON_DESCRIPTORS", &
1686 : description="Compute exciton descriptors. "// &
1687 : "Details given in Manual section about Bethe Salpeter equation.", &
1688 : n_var=1, type_of_var=logical_t, &
1689 18476 : default_l_val=.FALSE.)
1690 18476 : CALL section_add_keyword(section, keyword)
1691 18476 : CALL keyword_release(keyword)
1692 :
1693 : CALL keyword_create(keyword, __LOCATION__, name="DIRECTIONAL_EXCITON_DESCRIPTORS", &
1694 : description="Print cartesian components of exciton descriptors.", &
1695 : n_var=1, type_of_var=logical_t, &
1696 18476 : default_l_val=.FALSE.)
1697 18476 : CALL section_add_keyword(section, keyword)
1698 18476 : CALL keyword_release(keyword)
1699 :
1700 : ! Strings
1701 : CALL keyword_create(keyword, __LOCATION__, name="WFN_RESTART_FILE_NAME", &
1702 : variants=(/"RESTART_FILE_NAME"/), &
1703 : description="Name of the wave function restart file, may include a path."// &
1704 : " If no file is specified, the default is to open the file as generated by"// &
1705 : " the wave function restart print key.", &
1706 : usage="WFN_RESTART_FILE_NAME <FILENAME>", &
1707 36952 : type_of_var=lchar_t)
1708 18476 : CALL section_add_keyword(section, keyword)
1709 18476 : CALL keyword_release(keyword)
1710 :
1711 : ! DIPOLE subsection
1712 : CALL section_create(subsection, __LOCATION__, name="DIPOLE_MOMENTS", &
1713 : description="Parameters to compute oscillator strengths in the dipole approximation.", &
1714 18476 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
1715 :
1716 : CALL keyword_create(keyword, __LOCATION__, name="DIPOLE_FORM", &
1717 : description="Form of dipole transition integrals.", &
1718 : enum_c_vals=s2a("BERRY", "LENGTH", "VELOCITY"), &
1719 : enum_desc=s2a("Based on Berry phase formula (valid for fully periodic molecular systems only)", &
1720 : "Length form ⟨ i | r | j ⟩ (valid for non-periodic molecular systems only)", &
1721 : "Velocity form ⟨ i | d/dr | j ⟩"), &
1722 : enum_i_vals=(/tddfpt_dipole_berry, tddfpt_dipole_length, tddfpt_dipole_velocity/), &
1723 18476 : default_i_val=tddfpt_dipole_velocity)
1724 18476 : CALL section_add_keyword(subsection, keyword)
1725 18476 : CALL keyword_release(keyword)
1726 :
1727 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE", &
1728 : description="Reference point to calculate electric "// &
1729 : "dipole moments using the dipole integrals in the length form.", &
1730 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1731 : enum_desc=s2a("Use Center of Mass", &
1732 : "Use Center of Atomic Charges", &
1733 : "Use User-defined Point", &
1734 : "Use Origin of Coordinate System"), &
1735 : enum_i_vals=(/use_mom_ref_com, &
1736 : use_mom_ref_coac, &
1737 : use_mom_ref_user, &
1738 : use_mom_ref_zero/), &
1739 18476 : default_i_val=use_mom_ref_com)
1740 18476 : CALL section_add_keyword(subsection, keyword)
1741 18476 : CALL keyword_release(keyword)
1742 :
1743 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT", &
1744 : description="User-defined reference point.", &
1745 : usage="REFERENCE_POINT x y z", &
1746 18476 : repeats=.FALSE., n_var=3, type_of_var=real_t, unit_str='bohr')
1747 18476 : CALL section_add_keyword(subsection, keyword)
1748 18476 : CALL keyword_release(keyword)
1749 :
1750 18476 : CALL section_add_subsection(section, subsection)
1751 18476 : CALL section_release(subsection)
1752 :
1753 : ! SOC functional
1754 :
1755 : CALL section_create(subsection, __LOCATION__, name="SOC", &
1756 : description="Is jet to be implemented", &
1757 18476 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
1758 :
1759 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1760 : variants=s2a("EPS_FILTER_MATRIX"), &
1761 : description="The threshold used for sparse matrix operations", &
1762 : usage="EPS_FILTER {real}", &
1763 : type_of_var=real_t, &
1764 18476 : default_r_val=1.0E-10_dp)
1765 18476 : CALL section_add_keyword(subsection, keyword)
1766 18476 : CALL keyword_release(keyword)
1767 :
1768 : CALL keyword_create(keyword, __LOCATION__, name="GRID", &
1769 : variants=(/"ATOMIC_GRID"/), &
1770 : description="Specification of the atomic angular and radial grids for "// &
1771 : "a atomic kind. This keyword must be repeated for all kinds! "// &
1772 : "Usage: GRID < LEBEDEV_GRID > < RADIAL_GRID >", &
1773 : usage="GRID {string} {integer} {integer}", &
1774 36952 : n_var=3, type_of_var=char_t, repeats=.TRUE.)
1775 18476 : CALL section_add_keyword(subsection, keyword)
1776 18476 : CALL keyword_release(keyword)
1777 :
1778 18476 : CALL section_add_subsection(section, subsection)
1779 18476 : CALL section_release(subsection)
1780 :
1781 : ! kernel XC functional
1782 18476 : CALL create_xc_section(subsection)
1783 18476 : CALL section_add_subsection(section, subsection)
1784 18476 : CALL section_release(subsection)
1785 :
1786 : ! MGRID subsection
1787 18476 : CALL create_mgrid_section(subsection, create_subsections=.FALSE.)
1788 18476 : CALL section_add_subsection(section, subsection)
1789 18476 : CALL section_release(subsection)
1790 :
1791 : ! sTDA subsection
1792 18476 : CALL create_stda_section(subsection)
1793 18476 : CALL section_add_subsection(section, subsection)
1794 18476 : CALL section_release(subsection)
1795 :
1796 : ! LRI subsection
1797 18476 : CALL create_lrigpw_section(subsection)
1798 18476 : CALL section_add_subsection(section, subsection)
1799 18476 : CALL section_release(subsection)
1800 :
1801 : ! LINRES section
1802 18476 : CALL create_linres_section(subsection, create_subsections=.FALSE., default_set_tdlr=.TRUE.)
1803 18476 : CALL section_add_subsection(section, subsection)
1804 18476 : CALL section_release(subsection)
1805 :
1806 : ! PRINT subsection
1807 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
1808 18476 : description="Printing of information during the TDDFT run.", repeats=.FALSE.)
1809 :
1810 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="PROGRAM_BANNER", &
1811 : description="Controls the printing of the banner for TDDFPT program", &
1812 18476 : print_level=silent_print_level, filename="__STD_OUT__")
1813 18476 : CALL section_add_subsection(subsection, print_key)
1814 18476 : CALL section_release(print_key)
1815 :
1816 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="GUESS_VECTORS", &
1817 : description="Controls the printing of initial guess vectors.", &
1818 18476 : print_level=low_print_level, filename="__STD_OUT__")
1819 18476 : CALL section_add_subsection(subsection, print_key)
1820 18476 : CALL section_release(print_key)
1821 :
1822 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="ITERATION_INFO", &
1823 : description="Controls the printing of basic iteration information "// &
1824 : "during the TDDFT run.", &
1825 18476 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1826 18476 : CALL section_add_subsection(subsection, print_key)
1827 18476 : CALL section_release(print_key)
1828 :
1829 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="DETAILED_ENERGY", &
1830 : description="Controls the printing of detailed energy information "// &
1831 : "during the TDDFT run.", &
1832 18476 : print_level=medium_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1833 18476 : CALL section_add_subsection(subsection, print_key)
1834 18476 : CALL section_release(print_key)
1835 :
1836 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="BASIS_SET_FILE", &
1837 : description="Controls the printing of a file with all basis sets used.", &
1838 18476 : print_level=debug_print_level, filename="BASIS_SETS")
1839 18476 : CALL section_add_subsection(subsection, print_key)
1840 18476 : CALL section_release(print_key)
1841 :
1842 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="RESTART", &
1843 : description="Controls the dumping of the MO restart file during TDDFPT. "// &
1844 : "By default keeps a short history of three restarts.", &
1845 : print_level=low_print_level, common_iter_levels=3, &
1846 : each_iter_names=s2a("TDDFT_SCF"), each_iter_values=(/10/), &
1847 18476 : add_last=add_last_numeric, filename="RESTART")
1848 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
1849 : description="Specifies the maximum number of backup copies.", &
1850 : usage="BACKUP_COPIES {int}", &
1851 18476 : default_i_val=1)
1852 18476 : CALL section_add_keyword(print_key, keyword)
1853 18476 : CALL keyword_release(keyword)
1854 18476 : CALL section_add_subsection(subsection, print_key)
1855 18476 : CALL section_release(print_key)
1856 :
1857 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="NTO_ANALYSIS", &
1858 : description="Perform a natural transition orbital analysis.", &
1859 18476 : print_level=medium_print_level)
1860 : CALL keyword_create(keyword, __LOCATION__, name="THRESHOLD", &
1861 : description="Threshold for sum of NTO eigenvalues considered", &
1862 : usage="Threshold 0.95", &
1863 : n_var=1, &
1864 : type_of_var=real_t, &
1865 18476 : default_r_val=0.975_dp)
1866 18476 : CALL section_add_keyword(print_key, keyword)
1867 18476 : CALL keyword_release(keyword)
1868 : CALL keyword_create(keyword, __LOCATION__, name="INTENSITY_THRESHOLD", &
1869 : description="Threshold for oscillator strength to screen states.", &
1870 : usage="Intensity_threshold 0.01", &
1871 : n_var=1, &
1872 : type_of_var=real_t, &
1873 18476 : default_r_val=0.0_dp)
1874 18476 : CALL section_add_keyword(print_key, keyword)
1875 18476 : CALL keyword_release(keyword)
1876 : CALL keyword_create(keyword, __LOCATION__, name="STATE_LIST", &
1877 : description="Specifies a list of states for the NTO calculations.", &
1878 : usage="STATE_LIST {integer} {integer} .. {integer}", &
1879 18476 : n_var=-1, type_of_var=integer_t)
1880 18476 : CALL section_add_keyword(print_key, keyword)
1881 18476 : CALL keyword_release(keyword)
1882 : CALL keyword_create(keyword, __LOCATION__, name="CUBE_FILES", &
1883 : description="Print NTOs on Cube Files", &
1884 : usage="CUBE_FILES {logical}", repeats=.FALSE., n_var=1, &
1885 18476 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1886 18476 : CALL section_add_keyword(print_key, keyword)
1887 18476 : CALL keyword_release(keyword)
1888 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1889 : description="The stride (X,Y,Z) used to write the cube file "// &
1890 : "(larger values result in smaller cube files). Provide 3 numbers (for X,Y,Z) or"// &
1891 : " 1 number valid for all components.", &
1892 18476 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1893 18476 : CALL section_add_keyword(print_key, keyword)
1894 18476 : CALL keyword_release(keyword)
1895 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1896 : description="append the cube files when they already exist", &
1897 18476 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1898 18476 : CALL section_add_keyword(print_key, keyword)
1899 18476 : CALL keyword_release(keyword)
1900 18476 : CALL section_add_subsection(subsection, print_key)
1901 18476 : CALL section_release(print_key)
1902 :
1903 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MOS_MOLDEN", &
1904 : description="Write the NTO in Molden file format, for visualisation.", &
1905 18476 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MOS")
1906 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1907 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1908 : usage="NDIGITS {int}", &
1909 18476 : default_i_val=3)
1910 18476 : CALL section_add_keyword(print_key, keyword)
1911 18476 : CALL keyword_release(keyword)
1912 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1913 : description="Representation of Gaussian-type orbitals", &
1914 : default_i_val=gto_spherical, &
1915 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1916 : enum_desc=s2a( &
1917 : "Cartesian Gaussian orbitals. Use with caution", &
1918 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1919 18476 : enum_i_vals=(/gto_cartesian, gto_spherical/))
1920 18476 : CALL section_add_keyword(print_key, keyword)
1921 18476 : CALL keyword_release(keyword)
1922 18476 : CALL section_add_subsection(subsection, print_key)
1923 18476 : CALL section_release(print_key)
1924 :
1925 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="NAMD_PRINT", &
1926 : description="Controls the printout required for NAMD with NEWTONX.", &
1927 18476 : print_level=debug_print_level + 1, filename="CP2K_NEWTONX")
1928 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_VIRTUALS", &
1929 : description="Print occupied AND virtual molecular orbital coefficients", &
1930 18476 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1931 18476 : CALL section_add_keyword(print_key, keyword)
1932 18476 : CALL keyword_release(keyword)
1933 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_PHASES", &
1934 : description="Print phases of occupied and virtuals MOs.", &
1935 18476 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1936 18476 : CALL section_add_keyword(print_key, keyword)
1937 18476 : CALL keyword_release(keyword)
1938 : CALL keyword_create(keyword, __LOCATION__, name="SCALE_WITH_PHASES", &
1939 : description="Scale ES eigenvectors with phases of occupied and virtuals MOs.", &
1940 18476 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1941 18476 : CALL section_add_keyword(print_key, keyword)
1942 18476 : CALL keyword_release(keyword)
1943 18476 : CALL section_add_subsection(subsection, print_key)
1944 18476 : CALL section_release(print_key)
1945 :
1946 : !! SOC PRINT SECTION
1947 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="SOC_PRINT", &
1948 : description="Controls the printout of the tddfpt2_soc modul", &
1949 18476 : print_level=debug_print_level + 1, filename="SOC")
1950 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_eV", &
1951 : description="Will detrement if output in eVolt will be printef.", &
1952 18476 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1953 18476 : CALL section_add_keyword(print_key, keyword)
1954 18476 : CALL keyword_release(keyword)
1955 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_wn", &
1956 : description="Will detrement if output in wavenumbers will be printed.", &
1957 18476 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1958 18476 : CALL section_add_keyword(print_key, keyword)
1959 18476 : CALL keyword_release(keyword)
1960 : CALL keyword_create(keyword, __LOCATION__, name="SPLITTING", &
1961 : description="Will add the SOC-Splitting as additional output", &
1962 18476 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1963 18476 : CALL section_add_keyword(print_key, keyword)
1964 18476 : CALL keyword_release(keyword)
1965 : CALL keyword_create(keyword, __LOCATION__, name="SOME", &
1966 : description="Will add the SOC-Matrix as additional output in a different file", &
1967 18476 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1968 18476 : CALL section_add_keyword(print_key, keyword)
1969 18476 : CALL keyword_release(keyword)
1970 18476 : CALL section_add_subsection(subsection, print_key)
1971 18476 : CALL section_release(print_key)
1972 :
1973 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="FORCES", &
1974 : description="Controls the calculation and printing of excited state forces. "// &
1975 : "This needs a RUN_TYPE that includes force evaluation, e.g. ENERGY_FORCE", &
1976 18476 : print_level=debug_print_level, filename="TDFORCE")
1977 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
1978 : description="Specifies a list of states for the force calculations.", &
1979 : usage="LIST {integer} {integer} .. {integer}", repeats=.TRUE., &
1980 18476 : n_var=-1, type_of_var=integer_t)
1981 18476 : CALL section_add_keyword(print_key, keyword)
1982 18476 : CALL keyword_release(keyword)
1983 : CALL keyword_create(keyword, __LOCATION__, name="THRESHOLD", &
1984 : description="Threshold for oszillator strength to screen states.", &
1985 : usage="Threshold 0.01", &
1986 : n_var=1, &
1987 : type_of_var=real_t, &
1988 18476 : default_r_val=0.0_dp)
1989 18476 : CALL section_add_keyword(print_key, keyword)
1990 18476 : CALL keyword_release(keyword)
1991 18476 : CALL section_add_subsection(subsection, print_key)
1992 18476 : CALL section_release(print_key)
1993 :
1994 18476 : CALL section_add_subsection(section, subsection)
1995 18476 : CALL section_release(subsection)
1996 :
1997 18476 : END SUBROUTINE create_tddfpt2_section
1998 :
1999 : ! **************************************************************************************************
2000 : !> \brief creates the stda input section (simplified Tamm Dancoff Approximation)
2001 : !> \param section the section to create
2002 : ! **************************************************************************************************
2003 18476 : SUBROUTINE create_stda_section(section)
2004 : TYPE(section_type), POINTER :: section
2005 :
2006 : TYPE(keyword_type), POINTER :: keyword
2007 :
2008 18476 : CPASSERT(.NOT. ASSOCIATED(section))
2009 : CALL section_create(section, __LOCATION__, name="sTDA", &
2010 : description="parameters needed and setup for sTDA calculations", &
2011 18476 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
2012 18476 : NULLIFY (keyword)
2013 :
2014 : CALL keyword_create(keyword, __LOCATION__, name="FRACTION", &
2015 : variants=(/"HFX_FRACTION"/), &
2016 : description="The fraction of TB Hartree-Fock exchange to use in the Kernel. "// &
2017 : "0.0 implies no HFX part is used in the kernel. ", &
2018 36952 : usage="FRACTION 0.0", default_r_val=0.0_dp)
2019 18476 : CALL section_add_keyword(section, keyword)
2020 18476 : CALL keyword_release(keyword)
2021 :
2022 : ! even if scaling parameter for exchange FRACTION (see above) is zero, the semi-empirical electron repulsion
2023 : ! operator for exchange is not, so that a keyword is required to switch off sTDA exchange (if wanted)
2024 : CALL keyword_create(keyword, __LOCATION__, name="DO_EXCHANGE", &
2025 : description="Explicitly including or switching off sTDA exchange", &
2026 18476 : usage="DO_EXCHANGE", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
2027 18476 : CALL section_add_keyword(section, keyword)
2028 18476 : CALL keyword_release(keyword)
2029 :
2030 : CALL keyword_create(keyword, __LOCATION__, name="DO_EWALD", &
2031 : description="Use Ewald type method for Coulomb interaction", &
2032 18476 : usage="DO_EWALD", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2033 18476 : CALL section_add_keyword(section, keyword)
2034 18476 : CALL keyword_release(keyword)
2035 :
2036 : CALL keyword_create(keyword, __LOCATION__, name="EPS_TD_FILTER", &
2037 : description="Threshold for filtering the transition density matrix", &
2038 18476 : usage="EPS_TD_FILTER epsf", default_r_val=1.e-10_dp)
2039 18476 : CALL section_add_keyword(section, keyword)
2040 18476 : CALL keyword_release(keyword)
2041 :
2042 : CALL keyword_create(keyword, __LOCATION__, name="MATAGA_NISHIMOTO_CEXP", &
2043 : description="Exponent used in Mataga-Nishimoto formula for Coulomb (alpha). "// &
2044 : "Default value is method dependent!", &
2045 18476 : usage="MATAGA_NISHIMOTO_CEXP cexp", default_r_val=-99.0_dp)
2046 18476 : CALL section_add_keyword(section, keyword)
2047 18476 : CALL keyword_release(keyword)
2048 :
2049 : CALL keyword_create(keyword, __LOCATION__, name="MATAGA_NISHIMOTO_XEXP", &
2050 : description="Exponent used in Mataga-Nishimoto formula for Exchange (beta). "// &
2051 : "Default value is method dependent!", &
2052 18476 : usage="MATAGA_NISHIMOTO_XEXP xexp", default_r_val=-99.0_dp)
2053 18476 : CALL section_add_keyword(section, keyword)
2054 18476 : CALL keyword_release(keyword)
2055 :
2056 : CALL keyword_create(keyword, __LOCATION__, name="COULOMB_SR_CUT", &
2057 : description="Maximum range of short range part of Coulomb interaction.", &
2058 18476 : usage="COULOMB_SR_CUT rcut", default_r_val=20.0_dp)
2059 18476 : CALL section_add_keyword(section, keyword)
2060 18476 : CALL keyword_release(keyword)
2061 :
2062 : CALL keyword_create(keyword, __LOCATION__, name="COULOMB_SR_EPS", &
2063 : description="Threshold for short range part of Coulomb interaction.", &
2064 18476 : usage="COULOMB_SR_EPS sreps", default_r_val=1.e-03_dp)
2065 18476 : CALL section_add_keyword(section, keyword)
2066 18476 : CALL keyword_release(keyword)
2067 :
2068 18476 : END SUBROUTINE create_stda_section
2069 :
2070 : ! **************************************************************************************************
2071 : !> \brief creates an input section for electronic band structure calculations
2072 : !> \param section section to create
2073 : !> \par History
2074 : !> * 07.2023 created [Jan Wilhelm]
2075 : ! **************************************************************************************************
2076 9238 : SUBROUTINE create_bandstructure_section(section)
2077 : TYPE(section_type), POINTER :: section
2078 :
2079 : TYPE(keyword_type), POINTER :: keyword
2080 : TYPE(section_type), POINTER :: subsection
2081 :
2082 9238 : CPASSERT(.NOT. ASSOCIATED(section))
2083 : CALL section_create(section, __LOCATION__, name="BANDSTRUCTURE", &
2084 : description="Parameters needed to set up a calculation for "// &
2085 : "electronic level energies of molecules and the electronic band "// &
2086 : "structure of materials from post-SCF schemes (GW, perturbative "// &
2087 : "spin-orbit coupling). Also, the density of states (DOS), "// &
2088 : "projected density of states (PDOS), local density of states (LDOS), "// &
2089 : "local valence band maximum (LVBM), local conduction band minimum "// &
2090 : "(LCBM) and local band gap can be calculated. Please note that "// &
2091 : "all methods in this section start from a Gamma-only DFT SCF. "// &
2092 : "You need to make sure that the cell chosen in the DFT SCF is "// &
2093 : "converged in the cell size. Band structures are computed "// &
2094 : "for the primitive cell (i.e. the smallest possible unit cell of "// &
2095 : "the input structure which is detected automatically). Moreover, "// &
2096 : "spin-orbit coupling (SOC) on eigenvalues and band structures is "// &
2097 : "available using Hartwigsen-Goedecker-Hutter "// &
2098 : "pseudopotentials.", &
2099 9238 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
2100 :
2101 9238 : NULLIFY (keyword, subsection)
2102 : CALL keyword_create(keyword, __LOCATION__, &
2103 : name="_SECTION_PARAMETERS_", &
2104 : description="Controls the activation of the band structure calculation.", &
2105 : default_l_val=.FALSE., &
2106 9238 : lone_keyword_l_val=.TRUE.)
2107 9238 : CALL section_add_keyword(section, keyword)
2108 9238 : CALL keyword_release(keyword)
2109 :
2110 : ! here we generate a subsection for getting a k-point path for the bandstructure
2111 9238 : CALL create_kpoint_set_section(subsection, "BANDSTRUCTURE_PATH")
2112 9238 : CALL section_add_subsection(section, subsection)
2113 9238 : CALL section_release(subsection)
2114 :
2115 9238 : CALL create_gw_section(subsection)
2116 9238 : CALL section_add_subsection(section, subsection)
2117 9238 : CALL section_release(subsection)
2118 :
2119 9238 : CALL create_soc_section(subsection)
2120 9238 : CALL section_add_subsection(section, subsection)
2121 9238 : CALL section_release(subsection)
2122 :
2123 9238 : CALL create_dos_section(subsection)
2124 9238 : CALL section_add_subsection(section, subsection)
2125 9238 : CALL section_release(subsection)
2126 :
2127 9238 : END SUBROUTINE create_bandstructure_section
2128 :
2129 : ! **************************************************************************************************
2130 : !> \brief creates an input section for a GW calculation for the electronic band structure
2131 : !> \param section section to create
2132 : !> \par History
2133 : !> * 07.2023 created [Jan Wilhelm]
2134 : ! **************************************************************************************************
2135 9238 : SUBROUTINE create_gw_section(section)
2136 : TYPE(section_type), POINTER :: section
2137 :
2138 : TYPE(keyword_type), POINTER :: keyword
2139 : TYPE(section_type), POINTER :: print_key, subsection
2140 :
2141 9238 : CPASSERT(.NOT. ASSOCIATED(section))
2142 : CALL section_create(section, __LOCATION__, name="GW", &
2143 : description="Parameters needed to set up a GW calculation for "// &
2144 : "electronic level energies $\varepsilon_{n\mathbf{k}}^{G_0W_0}$ "// &
2145 : "of molecules and the band structure of materials: "// &
2146 : "$\varepsilon_{n\mathbf{k}}^{G_0W_0}= "// &
2147 : "\varepsilon_{n\mathbf{k}}^\text{DFT}+\Sigma_{n\mathbf{k}} "// &
2148 : "-v^\text{xc}_{n\mathbf{k}}$. "// &
2149 : "For the GW algorithm for molecules, see "// &
2150 : "<https://doi.org/10.1021/acs.jctc.0c01282>. "// &
2151 : "For 2D materials, see <https://doi.org/10.1021/acs.jctc.3c01230>.", &
2152 9238 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
2153 :
2154 9238 : NULLIFY (keyword)
2155 : CALL keyword_create(keyword, __LOCATION__, &
2156 : name="_SECTION_PARAMETERS_", &
2157 : description="Controls the activation of the GW calculation.", &
2158 : default_l_val=.FALSE., &
2159 9238 : lone_keyword_l_val=.TRUE.)
2160 9238 : CALL section_add_keyword(section, keyword)
2161 9238 : CALL keyword_release(keyword)
2162 :
2163 : CALL keyword_create(keyword, __LOCATION__, name="NUM_TIME_FREQ_POINTS", &
2164 : description="Number of discrete points for the imaginary-time "// &
2165 : "grid and the imaginary-frequency grid. The more points, the more "// &
2166 : "precise is the calculation. Typically, 10 points are good "// &
2167 : "for 0.1 eV precision of band structures and molecular energy "// &
2168 : "levels, 20 points for 0.03 eV precision, "// &
2169 : "and 30 points for 0.01 eV precision, see Table I in "// &
2170 : "<https://doi.org/10.1021/acs.jctc.0c01282>. GW computation time "// &
2171 : "increases linearly with `NUM_TIME_FREQ_POINTS`.", &
2172 : usage="NUM_TIME_FREQ_POINTS 30", &
2173 9238 : default_i_val=30)
2174 9238 : CALL section_add_keyword(section, keyword)
2175 9238 : CALL keyword_release(keyword)
2176 :
2177 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
2178 : description="Determines a threshold for the DBCSR based sparse "// &
2179 : "multiplications. Normally, `EPS_FILTER` determines accuracy "// &
2180 : "and timing of low-scaling GW calculations. (Lower filter means "// &
2181 : "higher numerical precision, but higher computational cost.)", &
2182 : usage="EPS_FILTER 1.0E-6", &
2183 9238 : default_r_val=1.0E-8_dp)
2184 9238 : CALL section_add_keyword(section, keyword)
2185 9238 : CALL keyword_release(keyword)
2186 :
2187 : CALL keyword_create(keyword, __LOCATION__, name="REGULARIZATION_MINIMAX", &
2188 : description="Parameter to regularize the Fourier transformation with minimax grids. "// &
2189 : "In case the parameter 0.0 is chosen, no regularization is performed.", &
2190 : usage="REGULARIZATION_MINIMAX 1.0E-4", &
2191 9238 : default_r_val=-1.0_dp)
2192 9238 : CALL section_add_keyword(section, keyword)
2193 9238 : CALL keyword_release(keyword)
2194 :
2195 : CALL keyword_create(keyword, __LOCATION__, name="REGULARIZATION_RI", &
2196 : description="Parameter for RI regularization, setting a negative "// &
2197 : "value triggers the default value. Affects RI basis set convergence "// &
2198 : "but in any case large RI basis will give RI basis set convergence.", &
2199 : usage="REGULARIZATION_RI 1.0E-4", &
2200 9238 : default_r_val=-1.0_dp)
2201 9238 : CALL section_add_keyword(section, keyword)
2202 9238 : CALL keyword_release(keyword)
2203 :
2204 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS_RI", &
2205 : description="The cutoff radius (in Angstrom) for the truncated "// &
2206 : "Coulomb operator. The larger the cutoff radius, the faster "// &
2207 : "converges the resolution of the identity (RI) with respect to the "// &
2208 : "RI basis set size. Larger cutoff radius means higher computational "// &
2209 : "cost.", &
2210 : usage="CUTOFF_RADIUS_RI 3.0", &
2211 : default_r_val=cp_unit_to_cp2k(value=3.0_dp, unit_str="angstrom"), &
2212 9238 : type_of_var=real_t, unit_str="angstrom")
2213 9238 : CALL section_add_keyword(section, keyword)
2214 9238 : CALL keyword_release(keyword)
2215 :
2216 : CALL keyword_create(keyword, __LOCATION__, name="MEMORY_PER_PROC", &
2217 : description="Specify the available memory per MPI process. Set "// &
2218 : "`MEMORY_PER_PROC` as accurately as possible for good performance. If "// &
2219 : "`MEMORY_PER_PROC` is set lower as the actually available "// &
2220 : "memory per MPI process, the performance will be "// &
2221 : "bad; if `MEMORY_PER_PROC` is set higher as the actually "// &
2222 : "available memory per MPI process, the program might run out of "// &
2223 : "memory. You can calculate `MEMORY_PER_PROC` as follows: "// &
2224 : "Get the memory per node on your machine, mem_per_node "// &
2225 : "(for example, from a supercomputer website, typically between "// &
2226 : "100 GB and 2 TB), get the number of "// &
2227 : "MPI processes per node, n_MPI_proc_per_node"// &
2228 : " (for example from your run-script; if you "// &
2229 : "use slurm, the number behind '--ntasks-per-node' is the number "// &
2230 : "of MPI processes per node). Then calculate "// &
2231 : "`MEMORY_PER_PROC` = mem_per_node / n_MPI_proc_per_node "// &
2232 : "(typically between 2 GB and 50 GB). Unit of keyword: Gigabyte (GB).", &
2233 : usage="MEMORY_PER_PROC 16", &
2234 9238 : default_r_val=2.0_dp)
2235 9238 : CALL section_add_keyword(section, keyword)
2236 9238 : CALL keyword_release(keyword)
2237 :
2238 : CALL keyword_create(keyword, __LOCATION__, name="APPROX_KP_EXTRAPOL", &
2239 : description="If true, use only a 4x4 kpoint mesh for frequency "// &
2240 : "points $\omega_j, j \ge 2$ (instead of a 4x4 and 6x6 k-point mesh). "// &
2241 : "The k-point extrapolation of $W_{PQ}(i\omega_j,\mathbf{q})$ "// &
2242 : "is done approximately from $W_{PQ}(i\omega_1,\mathbf{q})$.", &
2243 : usage="APPROX_KP_EXTRAPOL", &
2244 9238 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2245 9238 : CALL section_add_keyword(section, keyword)
2246 9238 : CALL keyword_release(keyword)
2247 :
2248 : CALL keyword_create(keyword, __LOCATION__, name="SIZE_LATTICE_SUM", &
2249 : description="Parameter determines how many neighbor cells $\mathbf{R}$ "// &
2250 : "are used for computing "// &
2251 : "$V_{PQ}(\mathbf{k}) = "// &
2252 : "\sum_{\mathbf{R}} e^{i\mathbf{k}\cdot\mathbf{R}}\,\langle P, "// &
2253 : "\text{cell}{=}\mathbf{0}|1/r|Q,\text{cell}{=}\mathbf{R}\rangle$. "// &
2254 : "Normally, parameter does not need to be touched.", &
2255 : usage="SIZE_LATTICE_SUM 4", &
2256 9238 : default_i_val=3)
2257 9238 : CALL section_add_keyword(section, keyword)
2258 9238 : CALL keyword_release(keyword)
2259 :
2260 : CALL keyword_create( &
2261 : keyword, __LOCATION__, name="KPOINTS_W", &
2262 : description="Monkhorst-Pack k-point mesh of size N_x, N_y, N_z for calculating "// &
2263 : "$W_{PQ}^\mathbf{R}=\int_\text{BZ}\frac{d\mathbf{k}}{\Omega_\text{BZ}}\, "// &
2264 : "e^{-i\mathbf{k}\cdot\mathbf{R}}\,W_{PQ}(\mathbf{k})$. "// &
2265 : "For non-periodic directions α, choose N_α = 1. "// &
2266 : "Automatic choice of the k-point mesh for negative "// &
2267 : "values, i.e. KPOINTS_W -1 -1 -1. "// &
2268 : "K-point extrapolation of W is automatically switched on.", &
2269 : usage="KPOINTS_W N_x N_y N_z", &
2270 9238 : n_var=3, type_of_var=integer_t, default_i_vals=(/-1, -1, -1/))
2271 9238 : CALL section_add_keyword(section, keyword)
2272 9238 : CALL keyword_release(keyword)
2273 :
2274 : CALL keyword_create(keyword, __LOCATION__, name="HEDIN_SHIFT", &
2275 : description="If true, use Hedin's shift in G0W0, evGW and evGW0. "// &
2276 : "Details see in Li et al. JCTC 18, 7570 "// &
2277 : "(2022), Figure 1. G0W0 with Hedin's shift should give "// &
2278 : "similar GW eigenvalues as evGW0; at a lower "// &
2279 : "computational cost.", &
2280 : usage="HEDIN_SHIFT", &
2281 : default_l_val=.FALSE., &
2282 9238 : lone_keyword_l_val=.TRUE.)
2283 9238 : CALL section_add_keyword(section, keyword)
2284 9238 : CALL keyword_release(keyword)
2285 :
2286 : CALL keyword_create(keyword, __LOCATION__, name="FREQ_MAX_FIT", &
2287 : description="For analytic continuation, a fit on Σ(iω) is performed. "// &
2288 : "This fit is then evaluated at a real frequency, Σ(ω), which is used "// &
2289 : "in the quasiparticle equation "// &
2290 : "$\varepsilon_{n\mathbf{k}}^{G_0W_0}= "// &
2291 : "\varepsilon_{n\mathbf{k}}^\text{DFT}+\Sigma_{n\mathbf{k}} "// &
2292 : "-v^\text{xc}_{n\mathbf{k}}$. The keyword FREQ_MAX_FIT "// &
2293 : "determines fitting range for the self-energy Σ(iω) on "// &
2294 : "imaginary axis: i*[0, ω_max] for empty orbitals/bands, i*[-ω_max,0] "// &
2295 : "for occ orbitals. A smaller ω_max might lead to better numerical "// &
2296 : "stability (i.e., if you observe clearly wrong GW eigenvalues/bands "// &
2297 : "around HOMO/LUMO, decreasing ω_max might fix this issue). "// &
2298 : "A small benchmark of ω_max is contained in Fig. 5 of "// &
2299 : "J. Wilhelm et al., JCTC 12, 3623-3635 (2016). "// &
2300 : "Note that we used ω_max = 1 Ha = 27.211 eV in the benchmark "// &
2301 : "M. Azizi et al., PRB 109, 245101 (2024).", &
2302 : unit_str="eV", &
2303 : usage="FREQ_MAX_FIT 20.0", &
2304 9238 : default_r_val=cp_unit_to_cp2k(value=10.0_dp, unit_str="eV"))
2305 9238 : CALL section_add_keyword(section, keyword)
2306 9238 : CALL keyword_release(keyword)
2307 :
2308 9238 : NULLIFY (subsection, print_key)
2309 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
2310 : description="Printing of GW restarts.", &
2311 9238 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
2312 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
2313 : description="Controls the printing of restart files "// &
2314 : "for χ, W, Σ.", &
2315 : filename="", print_level=low_print_level, &
2316 9238 : common_iter_levels=3)
2317 9238 : CALL section_add_subsection(subsection, print_key)
2318 9238 : CALL section_release(print_key)
2319 :
2320 9238 : CALL section_add_subsection(section, subsection)
2321 9238 : CALL section_release(subsection)
2322 :
2323 9238 : END SUBROUTINE create_gw_section
2324 :
2325 : ! **************************************************************************************************
2326 : !> \brief creates an input section for calculation SOC for the electronic band structure
2327 : !> \param section section to create
2328 : !> \par History
2329 : !> * 09.2023 created [Jan Wilhelm]
2330 : ! **************************************************************************************************
2331 9238 : SUBROUTINE create_soc_section(section)
2332 : TYPE(section_type), POINTER :: section
2333 :
2334 : TYPE(keyword_type), POINTER :: keyword
2335 :
2336 9238 : CPASSERT(.NOT. ASSOCIATED(section))
2337 : CALL section_create(section, __LOCATION__, name="SOC", &
2338 : description="Switch on or off spin-orbit coupling. Use SOC "// &
2339 : "parameters from non-local pseudopotentials as given in "// &
2340 : "Hartwigsen, Goedecker, Hutter, Eq.(18), (19), "// &
2341 : "<https://doi.org/10.1103/PhysRevB.58.3641>, "// &
2342 : "$V_{\mu\nu}^{\mathrm{SOC}, (\alpha)} = "// &
2343 : "(\hbar/2) \langle \phi_\mu | \sum_l \Delta "// &
2344 : "V_l^\mathrm{SO}(\mathbf{r},\mathbf{r}') "// &
2345 : "L^{(\alpha)} | \phi_\nu \rangle, "// &
2346 : "\alpha = x, y, z$.", &
2347 9238 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
2348 :
2349 9238 : NULLIFY (keyword)
2350 : CALL keyword_create(keyword, __LOCATION__, &
2351 : name="_SECTION_PARAMETERS_", &
2352 : description="Controls the activation of the SOC calculation.", &
2353 : default_l_val=.FALSE., &
2354 9238 : lone_keyword_l_val=.TRUE.)
2355 9238 : CALL section_add_keyword(section, keyword)
2356 9238 : CALL keyword_release(keyword)
2357 :
2358 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_WINDOW", &
2359 : description="Apply SOC only for states with eigenvalues in the "// &
2360 : "interval $[\varepsilon_\mathrm{VBM}-E_\mathrm{window}/2, "// &
2361 : "\varepsilon_\mathrm{CBM}+E_\mathrm{window}/2]$. Might be necessary "// &
2362 : "to use for large systems to prevent numerical instabilities.", &
2363 : usage="ENERGY_WINDOW 5.0", &
2364 : default_r_val=cp_unit_to_cp2k(value=40.0_dp, unit_str="eV"), &
2365 9238 : unit_str="eV")
2366 9238 : CALL section_add_keyword(section, keyword)
2367 9238 : CALL keyword_release(keyword)
2368 :
2369 9238 : END SUBROUTINE create_soc_section
2370 :
2371 : ! **************************************************************************************************
2372 : !> \brief input section for computing the density of states and the projected density of states
2373 : !> \param section section to create
2374 : !> \par History
2375 : !> * 09.2023 created [Jan Wilhelm]
2376 : ! **************************************************************************************************
2377 9238 : SUBROUTINE create_dos_section(section)
2378 : TYPE(section_type), POINTER :: section
2379 :
2380 : TYPE(keyword_type), POINTER :: keyword
2381 : TYPE(section_type), POINTER :: subsection
2382 :
2383 9238 : CPASSERT(.NOT. ASSOCIATED(section))
2384 : CALL section_create(section, __LOCATION__, name="DOS", &
2385 : description="Parameters needed to calculate the density of states "// &
2386 : "(DOS) and the projected density of states (PDOS).", &
2387 9238 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
2388 :
2389 9238 : NULLIFY (keyword)
2390 : CALL keyword_create(keyword, __LOCATION__, &
2391 : name="_SECTION_PARAMETERS_", &
2392 : description="Controls the activation of the DOS calculation.", &
2393 : default_l_val=.FALSE., &
2394 9238 : lone_keyword_l_val=.TRUE.)
2395 9238 : CALL section_add_keyword(section, keyword)
2396 9238 : CALL keyword_release(keyword)
2397 :
2398 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_WINDOW", &
2399 : description="Print DOS and PDOS in the energy window "// &
2400 : "$[\varepsilon_\mathrm{VBM}-E_\mathrm{window}/2, "// &
2401 : "\varepsilon_\mathrm{CBM}+E_\mathrm{window}/2]$,"// &
2402 : " where VBM is the valence "// &
2403 : "band maximum (or highest occupied molecular orbital, HOMO, for "// &
2404 : "molecules) and CBM the conduction band minimum (or lowest "// &
2405 : "unoccupied molecular orbital, LUMO, for molecules).", &
2406 : usage="ENERGY_WINDOW 5.0", &
2407 : default_r_val=cp_unit_to_cp2k(value=10.0_dp, unit_str="eV"), &
2408 9238 : unit_str="eV")
2409 9238 : CALL section_add_keyword(section, keyword)
2410 9238 : CALL keyword_release(keyword)
2411 :
2412 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_STEP", &
2413 : description="Resolution of the energy E when computing the $\rho(E)$.", &
2414 : usage="ENERGY_STEP 0.01", &
2415 : default_r_val=cp_unit_to_cp2k(value=0.01_dp, unit_str="eV"), &
2416 9238 : unit_str="eV")
2417 9238 : CALL section_add_keyword(section, keyword)
2418 9238 : CALL keyword_release(keyword)
2419 :
2420 : CALL keyword_create(keyword, __LOCATION__, name="BROADENING", &
2421 : description="Broadening α in Gaussians used in the DOS; "// &
2422 : "$\rho(E) = \sum_n \exp(((E-\varepsilon_n)/\alpha)^2)/("// &
2423 : " \sqrt{2\pi} \alpha)$.", &
2424 : usage="BROADENING 0.01", &
2425 : default_r_val=cp_unit_to_cp2k(value=0.01_dp, unit_str="eV"), &
2426 9238 : unit_str="eV")
2427 9238 : CALL section_add_keyword(section, keyword)
2428 9238 : CALL keyword_release(keyword)
2429 :
2430 : CALL keyword_create( &
2431 : keyword, __LOCATION__, name="KPOINTS", &
2432 : description="Monkhorst-Pack k-point mesh of size N_x, N_y, N_z for calculating "// &
2433 : "the density of states (DOS). In GW, the KPOINT_DOS mesh is thus used as k-point "// &
2434 : "mesh for the self-energy. For non-periodic directions α, choose N_α = 1. "// &
2435 : "Automatic choice of the k-point mesh for negative "// &
2436 : "values, i.e. KPOINTS_DOS -1 -1 -1 (automatic choice: N_α = 1 in non-periodic "// &
2437 : "direction, 8 k-points in periodic direction). If you like to compute a "// &
2438 : "band structure along a k-path, you can specify the k-path in "// &
2439 : "&KPOINT_SET.", &
2440 : usage="KPOINTS N_x N_y N_z", &
2441 9238 : n_var=3, type_of_var=integer_t, default_i_vals=(/-1, -1, -1/))
2442 9238 : CALL section_add_keyword(section, keyword)
2443 9238 : CALL keyword_release(keyword)
2444 :
2445 9238 : NULLIFY (subsection)
2446 9238 : CALL create_ldos_section(subsection)
2447 9238 : CALL section_add_subsection(section, subsection)
2448 9238 : CALL section_release(subsection)
2449 :
2450 9238 : END SUBROUTINE create_dos_section
2451 :
2452 : ! **************************************************************************************************
2453 : !> \brief ...
2454 : !> \param section ...
2455 : ! **************************************************************************************************
2456 9238 : SUBROUTINE create_ldos_section(section)
2457 : TYPE(section_type), POINTER :: section
2458 :
2459 : TYPE(keyword_type), POINTER :: keyword
2460 :
2461 9238 : CPASSERT(.NOT. ASSOCIATED(section))
2462 : CALL section_create(section, __LOCATION__, name="LDOS", &
2463 : description="Parameters needed to calculate the local density "// &
2464 : "of states (LDOS). "// &
2465 : "The LDOS is computed as $\rho(\mathbf{r},E) = "// &
2466 : "\sum\limits_{n,\mathbf{k}}"// &
2467 : " |\psi_{n\mathbf{k}}(r)|^2\, w_\mathbf{k}\, g(E-\varepsilon_{n\mathbf{k}})$ "// &
2468 : "using the Gaussian weight function "// &
2469 : "$g(x) = \exp(x^2/\alpha^2)/(\sqrt{2\pi}\alpha)$, $\alpha$ is the broadening "// &
2470 : "from the &DOS section, and the k-point weight "// &
2471 : "$w_\mathbf{k}$. The k-mesh is taken from the &DOS section.", &
2472 9238 : n_keywords=2, repeats=.FALSE.)
2473 :
2474 9238 : NULLIFY (keyword)
2475 : CALL keyword_create(keyword, __LOCATION__, &
2476 : name="_SECTION_PARAMETERS_", &
2477 : description="Activates the local VBM CBM gap calculation.", &
2478 : default_l_val=.FALSE., &
2479 9238 : lone_keyword_l_val=.TRUE.)
2480 9238 : CALL section_add_keyword(section, keyword)
2481 9238 : CALL keyword_release(keyword)
2482 :
2483 : CALL keyword_create(keyword, __LOCATION__, name="INTEGRATION", &
2484 : description="Defines whether the LDOS is integrated along a "// &
2485 : "coordinate. As an example, for INTEGRATION Z, the LDOS "// &
2486 : "$\rho(x,y,E) = \int dz\, \rho(x,y,z,E)$ is computed.", &
2487 : usage="INTEGRATION Z", &
2488 : enum_c_vals=s2a("X", "Y", "Z", "NONE"), &
2489 : enum_i_vals=(/int_ldos_x, int_ldos_y, int_ldos_z, int_ldos_none/), &
2490 : enum_desc=s2a("Integrate over x coordinate (not yet implemented).", &
2491 : "Integrate over y coordinate (not yet implemented).", &
2492 : "Integrate over z coordinate.", &
2493 : "No integration, print cube file as function "// &
2494 : "of x,y,z (not yet implemented)."), &
2495 9238 : default_i_val=int_ldos_z)
2496 9238 : CALL section_add_keyword(section, keyword)
2497 9238 : CALL keyword_release(keyword)
2498 :
2499 : CALL keyword_create( &
2500 : keyword, __LOCATION__, name="BIN_MESH", &
2501 : description="Mesh of size n x m for binning the space coordinates x and y of "// &
2502 : "the LDOS $\rho(x,y,E)$. If -1, no binning is performed and the "// &
2503 : "fine x, y resolution of the electron density from SCF is used.", &
2504 : usage="BIN_MESH n m", &
2505 9238 : n_var=2, type_of_var=integer_t, default_i_vals=(/10, 10/))
2506 9238 : CALL section_add_keyword(section, keyword)
2507 9238 : CALL keyword_release(keyword)
2508 :
2509 9238 : END SUBROUTINE create_ldos_section
2510 :
2511 : ! **************************************************************************************************
2512 : !> \brief creates an input section for a tip scan calculation
2513 : !> \param section section to create
2514 : !> \par History
2515 : !> * 04.2021 created [JGH]
2516 : ! **************************************************************************************************
2517 9238 : SUBROUTINE create_tipscan_section(section)
2518 : TYPE(section_type), POINTER :: section
2519 :
2520 : TYPE(keyword_type), POINTER :: keyword
2521 :
2522 9238 : CPASSERT(.NOT. ASSOCIATED(section))
2523 : CALL section_create(section, __LOCATION__, name="TIP_SCAN", &
2524 : description="Parameters needed to set up a Tip Scan. "// &
2525 : "Needs external definition of tip induced field.", &
2526 9238 : n_keywords=1, n_subsections=1, repeats=.FALSE.)
2527 :
2528 9238 : NULLIFY (keyword)
2529 :
2530 : CALL keyword_create(keyword, __LOCATION__, &
2531 : name="_SECTION_PARAMETERS_", &
2532 : description="Controls the activation of the Tip Scan procedure", &
2533 : default_l_val=.FALSE., &
2534 9238 : lone_keyword_l_val=.TRUE.)
2535 9238 : CALL section_add_keyword(section, keyword)
2536 9238 : CALL keyword_release(keyword)
2537 :
2538 : CALL keyword_create(keyword, __LOCATION__, name="SCAN_DIRECTION", &
2539 : description="Defines scan direction and scan type(line, plane).", &
2540 : usage="SCAN_DIRECTION XY", &
2541 : enum_c_vals=s2a("X", "Y", "Z", "XY", "XZ", "YZ", "XYZ"), &
2542 : enum_i_vals=(/scan_x, scan_y, scan_z, scan_xy, scan_xz, scan_yz, scan_xyz/), &
2543 9238 : default_i_val=scan_xy)
2544 9238 : CALL section_add_keyword(section, keyword)
2545 9238 : CALL keyword_release(keyword)
2546 :
2547 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT", &
2548 : description="The reference point to define the absolute position of the scan. ", &
2549 : usage="REFERENCE_POINT 0.0 0.0 1.0", &
2550 : n_var=3, default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp/), type_of_var=real_t, &
2551 9238 : unit_str="angstrom")
2552 9238 : CALL section_add_keyword(section, keyword)
2553 9238 : CALL keyword_release(keyword)
2554 :
2555 : CALL keyword_create(keyword, __LOCATION__, name="SCAN_POINTS", &
2556 : description="Number of points calculated for each scan direction.", &
2557 : usage="SCAN_POINTS 20 20", &
2558 9238 : n_var=-1, type_of_var=integer_t)
2559 9238 : CALL section_add_keyword(section, keyword)
2560 9238 : CALL keyword_release(keyword)
2561 :
2562 : CALL keyword_create(keyword, __LOCATION__, name="SCAN_STEP", &
2563 : description="Step size for each scan direction.", &
2564 : usage="SCAN_STEP 0.01 0.01", &
2565 9238 : n_var=-1, type_of_var=real_t, unit_str="angstrom")
2566 9238 : CALL section_add_keyword(section, keyword)
2567 9238 : CALL keyword_release(keyword)
2568 :
2569 : CALL keyword_create(keyword, __LOCATION__, name="TIP_FILENAME", &
2570 : description="Filename of tip potential defined in cube file format.", &
2571 : usage="TIP_FILENAME <filename>", &
2572 9238 : type_of_var=lchar_t)
2573 9238 : CALL section_add_keyword(section, keyword)
2574 9238 : CALL keyword_release(keyword)
2575 :
2576 9238 : END SUBROUTINE create_tipscan_section
2577 :
2578 : END MODULE input_cp2k_properties_dft
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