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input_cp2k_xas.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief function that build the XAS section of the input
10!> \par History
11!> 10.2005 moved out of input_cp2k [fawzi]
12!> 07.2024 moved out of input_cp2k_dft [JGH]
13!> \author fawzi
14! **************************************************************************************************
15MODULE input_cp2k_xas
16 USE bibliography, ONLY: iannuzzi2007,&
17 shigeta2001
18 USE cp_output_handling, ONLY: add_last_numeric,&
19 cp_print_key_section_create,&
20 debug_print_level,&
21 high_print_level,&
22 low_print_level
23 USE input_constants, ONLY: &
24 do_potential_coulomb, do_potential_id, do_potential_short, do_potential_truncated, &
25 gaussian, ot_mini_cg, ot_mini_diis, tddfpt_singlet, tddfpt_spin_cons, tddfpt_spin_flip, &
26 tddfpt_triplet, xas_1s_type, xas_2p_type, xas_2s_type, xas_3d_type, xas_3p_type, &
27 xas_3s_type, xas_4d_type, xas_4f_type, xas_4p_type, xas_4s_type, xas_dip_len, xas_dip_vel, &
28 xas_dscf, xas_none, xas_not_excited, xas_tdp_by_index, xas_tdp_by_kind, xas_tp_fh, &
29 xas_tp_flex, xas_tp_hh, xas_tp_xfh, xas_tp_xhh, xes_tp_val
30 USE input_cp2k_loc, ONLY: create_localize_section,&
31 print_wanniers
32 USE input_cp2k_print_dft, ONLY: add_dos_keywords
33 USE input_cp2k_scf, ONLY: create_scf_section
34 USE input_cp2k_xc, ONLY: create_xc_fun_section
35 USE input_keyword_types, ONLY: keyword_create,&
36 keyword_release,&
37 keyword_type
38 USE input_section_types, ONLY: section_add_keyword,&
39 section_add_subsection,&
40 section_create,&
41 section_release,&
42 section_type
43 USE input_val_types, ONLY: char_t,&
44 integer_t,&
45 lchar_t,&
46 real_t
47 USE kinds, ONLY: dp
48 USE string_utilities, ONLY: s2a
49#include "./base/base_uses.f90"
50
51 IMPLICIT NONE
52 PRIVATE
53
54 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_xas'
55
56 PUBLIC :: create_xas_section, create_xas_tdp_section
57
58CONTAINS
59
60! **************************************************************************************************
61!> \brief Create the XAS-specific PDOS print section.
62!> \param print_key the PDOS print section
63! **************************************************************************************************
64 SUBROUTINE create_xas_pdos_section(print_key)
65
66 TYPE(section_type), POINTER :: print_key
67
68 CALL cp_print_key_section_create(print_key, __location__, "PDOS", &
69 description="Print out the XAS PDOS projected per kind and angular momentum", &
70 print_level=debug_print_level, common_iter_levels=1, filename="")
71 CALL add_dos_keywords(print_key, xas_mode=.true.)
72
73 END SUBROUTINE create_xas_pdos_section
74
75! **************************************************************************************************
76!> \brief makes the input section for core-level spectroscopy simulations
77!> \param section ...
78!> \par History
79!> 03.2005 created [MI]
80! **************************************************************************************************
81 SUBROUTINE create_xas_section(section)
82 TYPE(section_type), POINTER :: section
83
84 TYPE(keyword_type), POINTER :: keyword
85 TYPE(section_type), POINTER :: print_key, subsection
86
87 cpassert(.NOT. ASSOCIATED(section))
88 CALL section_create(section, __location__, name="xas", &
89 description="Controls transition-potential and delta-SCF calculations of core-level excitation spectra. "// &
90 "The occupied states from which the excitations are calculated should be specified. "// &
91 "Localization of the orbitals may be useful.", &
92 n_keywords=10, n_subsections=1, repeats=.false., &
93 citations=[iannuzzi2007])
94
95 NULLIFY (keyword, subsection, print_key)
96
97 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
98 description="controls the activation of core-level spectroscopy simulations", &
99 usage="&XAS T", &
100 default_l_val=.false., &
101 lone_keyword_l_val=.true.)
102 CALL section_add_keyword(section, keyword)
103 CALL keyword_release(keyword)
104
105 CALL keyword_create(keyword, __location__, name="METHOD", &
106 variants=["XAS_METHOD"], &
107 description="Method to be used to calculate core-level excitation spectra", &
108 usage="METHOD TP_HH", &
109 default_i_val=xas_none, &
110 enum_c_vals=s2a("NONE", "TP_HH", "TP_FH", "TP_VAL", "TP_XHH", "TP_XFH", "DSCF", "TP_FLEX"), &
111 enum_desc=s2a( &
112 "No core electron spectroscopy", "Transition potential half-hole", &
113 "Transition potential full-hole", "Hole in homo for X-ray emission only ", &
114 "Transition potential excited half-hole", &
115 "Transition potential excited full-hole ", &
116 "DSCF calculations to compute the first (core)excited state", &
117 "Transition potential with generalized core occupation and total number of electrons"), &
118 enum_i_vals=[xas_none, xas_tp_hh, xas_tp_fh, xes_tp_val, xas_tp_xhh, &
119 xas_tp_xfh, xas_dscf, xas_tp_flex])
120 CALL section_add_keyword(section, keyword)
121 CALL keyword_release(keyword)
122
123 CALL keyword_create(keyword, __location__, name="XAS_CORE", &
124 description="Occupation of the core state in XAS calculation by TP_FLEX.", &
125 usage="XAS_CORE 0.5", &
126 default_r_val=0.5_dp)
127 CALL section_add_keyword(section, keyword)
128 CALL keyword_release(keyword)
129
130 CALL keyword_create(keyword, __location__, name="XAS_TOT_EL", &
131 description="Total number of electrons for spin channel alpha, in XAS calculation by TP_FLEX. "// &
132 "If it is a negative value, the number of electrons is set to GS number of electrons "// &
133 "minus the amount subtracted from the core state", &
134 usage="XAS_TOT_EL 10", &
135 default_r_val=-1._dp)
136 CALL section_add_keyword(section, keyword)
137 CALL keyword_release(keyword)
138
139 CALL keyword_create(keyword, __location__, name="XES_CORE", &
140 description="Occupation of the core state in XES calculation by TP_VAL. "// &
141 "The HOMO is emptied by the same amount.", &
142 usage="XES_CORE 0.5", &
143 default_r_val=1._dp)
144 CALL section_add_keyword(section, keyword)
145 CALL keyword_release(keyword)
146
147 CALL keyword_create(keyword, __location__, name="XES_EMPTY_HOMO", &
148 description="Set the occupation of the HOMO in XES calculation by TP_VAL. "// &
149 "The HOMO can be emptied or not, if the core is still full.", &
150 usage="XES_EMPTY_HOMO", &
151 default_l_val=.false., &
152 lone_keyword_l_val=.true.)
153 CALL section_add_keyword(section, keyword)
154 CALL keyword_release(keyword)
155
156 CALL keyword_create(keyword, __location__, name="DIPOLE_FORM", &
157 variants=["DIP_FORM"], &
158 description="Type of integral to get the oscillator strengths "// &
159 "in the diipole approximation", &
160 usage="DIPOLE_FORM string", &
161 default_i_val=xas_dip_vel, &
162 enum_c_vals=s2a("LENGTH", "VELOCITY"), &
163 enum_desc=s2a("Length form &lang; i | e r | j &rang;", &
164 "Velocity form &lang; i | d/dr | j &rang;"), &
165 enum_i_vals=[xas_dip_len, xas_dip_vel])
166 CALL section_add_keyword(section, keyword)
167 CALL keyword_release(keyword)
168
169! replace the specialized keyword with standard scf section
170! scf_env is added to xas_env
171
172 NULLIFY (subsection)
173 CALL create_scf_section(subsection)
174 CALL section_add_subsection(section, subsection)
175 CALL section_release(subsection)
176
177 CALL keyword_create(keyword, __location__, name="STATE_TYPE", &
178 variants=["TYPE"], &
179 description="Type of the orbitals that are excited for the xas spectra calculation", &
180 usage="STATE_TYPE 1S", &
181 default_i_val=xas_1s_type, &
182 enum_c_vals=s2a("1S", "2S", "2P", "3S", "3P", "3D", "4S", "4P", "4D", "4F"), &
183 enum_desc=s2a("1s orbitals", "2s orbitals", "2p orbitals", "3s orbitals", "3p orbitals", &
184 "3d orbitals", "4s orbitals", "4p orbitals", "4d orbitals", "4f orbitals"), &
185 enum_i_vals=[xas_1s_type, xas_2s_type, xas_2p_type, xas_3s_type, xas_3p_type, xas_3d_type, &
186 xas_4s_type, xas_4p_type, xas_4d_type, xas_4f_type])
187 CALL section_add_keyword(section, keyword)
188 CALL keyword_release(keyword)
189
190 CALL keyword_create(keyword, __location__, name="STATE_SEARCH", &
191 description="# of states where to look for the one to be excited", &
192 usage="STATE_SEARCH 1", &
193 default_i_val=-1)
194 CALL section_add_keyword(section, keyword)
195 CALL keyword_release(keyword)
196
197 CALL keyword_create(keyword, __location__, name="SPIN_CHANNEL", &
198 description="# Spin channel of the excited orbital", &
199 usage="SPIN_CHANNEL 1", &
200 default_i_val=1)
201 CALL section_add_keyword(section, keyword)
202 CALL keyword_release(keyword)
203
204 CALL keyword_create(keyword, __location__, name="ATOMS_LIST", &
205 variants=["AT_LIST"], &
206 description="Indexes of the atoms to be excited. "// &
207 "This keyword can be repeated several times "// &
208 "(useful if you have to specify many indexes).", &
209 usage="ATOMS_LIST {integer} {integer} .. {integer} ", &
210 n_var=-1, type_of_var=integer_t, repeats=.true.)
211 CALL section_add_keyword(section, keyword)
212 CALL keyword_release(keyword)
213
214 CALL keyword_create(keyword, __location__, name="OVERLAP_THRESHOLD", &
215 description="Threshold for including more than one initial core excited state "// &
216 "per atom. The threshold is taken relative to the maximum overlap.", &
217 usage="OVERLAP_THRESHOLD 8.e-1", default_r_val=1.0_dp)
218 CALL section_add_keyword(section, keyword)
219 CALL keyword_release(keyword)
220
221 CALL keyword_create(keyword, __location__, name="ORBITAL_LIST", &
222 variants=["ORBITAL_LIST"], &
223 description="Indices of the localized orbitals to be excited. "// &
224 "This keyword can be repeated several times "// &
225 "(useful if you have to specify many indexes).", &
226 usage="ORBITAL_LIST {integer} {integer} .. {integer} ", &
227 n_var=-1, type_of_var=integer_t, repeats=.true.)
228 CALL section_add_keyword(section, keyword)
229 CALL keyword_release(keyword)
230
231 CALL keyword_create(keyword, __location__, name="ADDED_MOS", &
232 description="Number of additional MOS added spin up only", &
233 usage="ADDED_MOS {integer}", default_i_val=-1)
234 CALL section_add_keyword(section, keyword)
235 CALL keyword_release(keyword)
236
237 CALL keyword_create(keyword, __location__, name="MAX_ITER_ADDED", &
238 description="maximum number of iteration in calculation of added orbitals", &
239 usage="MAX_ITER_ADDED 100", default_i_val=2999)
240 CALL section_add_keyword(section, keyword)
241 CALL keyword_release(keyword)
242
243 CALL keyword_create(keyword, __location__, name="EPS_ADDED", &
244 description="target accuracy incalculation of the added orbitals", &
245 usage="EPS_ADDED 1.e-6", default_r_val=1.0e-5_dp)
246 CALL section_add_keyword(section, keyword)
247 CALL keyword_release(keyword)
248
249 CALL keyword_create(keyword, __location__, name="NGAUSS", &
250 description="Number of gto's for the expansion of the STO "// &
251 "of the type given by STATE_TYPE", &
252 usage="NGAUSS {integer}", default_i_val=3)
253 CALL section_add_keyword(section, keyword)
254 CALL keyword_release(keyword)
255
256 CALL keyword_create(keyword, __location__, name="RESTART", &
257 description="Restart the excited state if the restart file exists", &
258 usage="RESTART", &
259 default_l_val=.false., lone_keyword_l_val=.true.)
260 CALL section_add_keyword(section, keyword)
261 CALL keyword_release(keyword)
262
263 CALL keyword_create(keyword, __location__, name="WFN_RESTART_FILE_NAME", &
264 variants=["RESTART_FILE_NAME"], &
265 description="Root of the file names where to read the MOS from "// &
266 "which to restart the calculation of the core level excited states", &
267 usage="WFN_RESTART_FILE_NAME <FILENAME>", &
268 type_of_var=lchar_t)
269 CALL section_add_keyword(section, keyword)
270 CALL keyword_release(keyword)
271
272 CALL create_localize_section(subsection)
273 CALL section_add_subsection(section, subsection)
274 CALL section_release(subsection)
275
276 CALL section_create(subsection, __location__, name="PRINT", &
277 description="printing of information during the core-level spectroscopy simulation", &
278 repeats=.false.)
279
280 ! Add printing of wannier infos
281 CALL print_wanniers(subsection)
282
283 CALL cp_print_key_section_create(print_key, __location__, "iteration_info", &
284 description="Controls the printing of basic iteration information during the XAS SCF.", &
285 print_level=low_print_level, filename="__STD_OUT__")
286 CALL keyword_create(keyword, __location__, name="time_cumul", &
287 description="If the printkey is activated switches the printing of timings"// &
288 " to cumulative (over the SCF).", &
289 default_l_val=.false., lone_keyword_l_val=.true.)
290 CALL section_add_keyword(print_key, keyword)
291 CALL keyword_release(keyword)
292 CALL section_add_subsection(subsection, print_key)
293 CALL section_release(print_key)
294
295 CALL cp_print_key_section_create(print_key, __location__, "program_run_info", &
296 description="Controls the printing of basic iteration information in CLS", &
297 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
298 CALL section_add_subsection(subsection, print_key)
299 CALL section_release(print_key)
300
301 CALL cp_print_key_section_create(print_key, __location__, "XES_SPECTRUM", &
302 description="Controls the dumping of the CLS output files containing the emission spectra", &
303 print_level=low_print_level, common_iter_levels=3, filename="")
304 CALL section_add_subsection(subsection, print_key)
305 CALL section_release(print_key)
306
307 CALL cp_print_key_section_create( &
308 print_key, __location__, "XAS_SPECTRUM", &
309 description="Controls the dumping of the CLS output files containing the absorption spectra", &
310 print_level=low_print_level, common_iter_levels=3, filename="")
311 CALL section_add_subsection(subsection, print_key)
312 CALL section_release(print_key)
313
314 CALL create_xas_pdos_section(print_key)
315 CALL section_add_subsection(subsection, print_key)
316 CALL section_release(print_key)
317
318 CALL cp_print_key_section_create(print_key, __location__, "RESTART", &
319 description="Controls the dumping of MO restart file during the SCF. "// &
320 "of a Core-Level-Spectroscopy calculation. For each new excited atom, "// &
321 "one different restart file is dumped. These restart files should be "// &
322 "employed only to restart the same type of CLS calculation, "// &
323 "i.e. with the same core potential.", &
324 print_level=low_print_level, common_iter_levels=3, each_iter_names=s2a("XAS_SCF"), &
325 add_last=add_last_numeric, each_iter_values=[3], filename="")
326 CALL section_add_subsection(subsection, print_key)
327 CALL section_release(print_key)
328
329 CALL cp_print_key_section_create(print_key, __location__, "FULL_RESTART", &
330 description="Controls the dumping of a standard MO restart file "// &
331 "where coefficients and occupation numbers are those of the TP scheme, "// &
332 "i.e. with emptied core state.", &
333 print_level=high_print_level, common_iter_levels=3, each_iter_names=s2a("XAS_SCF"), &
334 add_last=add_last_numeric, each_iter_values=[3], filename="")
335 CALL section_add_subsection(subsection, print_key)
336 CALL section_release(print_key)
337
338 CALL cp_print_key_section_create(print_key, __location__, "CLS_FUNCTION_CUBES", &
339 description="Controls the printing of the relaxed orbitals ", &
340 print_level=high_print_level, common_iter_levels=3, add_last=add_last_numeric, filename="")
341 CALL keyword_create(keyword, __location__, name="stride", &
342 description="The stride (X,Y,Z) used to write the cube file "// &
343 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
344 " 1 number valid for all components.", &
345 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
346 CALL section_add_keyword(print_key, keyword)
347 CALL keyword_release(keyword)
348
349 CALL keyword_create(keyword, __location__, name="CUBES_LU_BOUNDS", &
350 variants=["CUBES_LU"], &
351 description="The lower and upper index of the states to be printed as cube", &
352 usage="CUBES_LU_BOUNDS integer integer", &
353 n_var=2, default_i_vals=[0, -2], type_of_var=integer_t)
354 CALL section_add_keyword(print_key, keyword)
355 CALL keyword_release(keyword)
356
357 CALL keyword_create(keyword, __location__, name="CUBES_LIST", &
358 description="Indexes of the states to be printed as cube files "// &
359 "This keyword can be repeated several times "// &
360 "(useful if you have to specify many indexes).", &
361 usage="CUBES_LIST 1 2", &
362 n_var=-1, type_of_var=integer_t, repeats=.true.)
363 CALL section_add_keyword(print_key, keyword)
364 CALL keyword_release(keyword)
365 CALL keyword_create(keyword, __location__, name="APPEND", &
366 description="append the cube files when they already exist", &
367 default_l_val=.false., lone_keyword_l_val=.true.)
368 CALL section_add_keyword(print_key, keyword)
369 CALL keyword_release(keyword)
370
371 CALL section_add_subsection(subsection, print_key)
372 CALL section_release(print_key)
373
374 CALL section_add_subsection(section, subsection)
375 CALL section_release(subsection)
376
377 END SUBROUTINE create_xas_section
378
379! **************************************************************************************************
380!> \brief makes the input section for core-level spectroscopy simulations using
381!> linear response TDDFT
382!> \param section ...
383!> \par History
384!> 11.2017 created [AB]
385! **************************************************************************************************
386 SUBROUTINE create_xas_tdp_section(section)
387 TYPE(section_type), POINTER :: section
388
389 TYPE(keyword_type), POINTER :: keyword
390 TYPE(section_type), POINTER :: print_key, subsection, subsubsection, &
391 subsubsubsection
392
393 NULLIFY (keyword, print_key, subsection, subsubsection, subsubsubsection)
394
395 cpassert(.NOT. ASSOCIATED(section))
396 CALL section_create(section, __location__, name="XAS_TDP", &
397 description="XAS simulations using linear-response TDDFT. Excitation from "// &
398 "specified core orbitals is considered one at a time. In case of high "// &
399 "symmetry structures, donor core orbitals should be localized.", &
400 n_keywords=19, n_subsections=4, repeats=.false.)
401
402 NULLIFY (keyword, subsection, print_key)
403
404 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
405 description="controls the activation of XAS simulations with linear "// &
406 "response TDDFT.", &
407 usage="&TDP_XAS {logical}", &
408 default_l_val=.false., &
409 lone_keyword_l_val=.true.)
410 CALL section_add_keyword(section, keyword)
411 CALL keyword_release(keyword)
412
413 CALL keyword_create(keyword, __location__, name="CHECK_ONLY", &
414 description="This keyword defines whether the full calculation should "// &
415 "be done or not. If set to .TRUE., only the determination "// &
416 "of donor MOs is conducted. This run option allows for "// &
417 "cheap verification of the input parameters", &
418 usage="CHECK_ONLY {logical}", &
419 default_l_val=.false., &
420 lone_keyword_l_val=.true., &
421 repeats=.false.)
422 CALL section_add_keyword(section, keyword)
423 CALL keyword_release(keyword)
424
425 CALL keyword_create(keyword, __location__, name="RESTART_FROM_FILE", &
426 variants=s2a("RESTART_FILENAME", "RST_FILENAME", "RESTART_FILE", "RST_FILE"), &
427 description="By providing a RESTART file containing the linear-response "// &
428 "orbitals and excitations energies from a previous calculation, "// &
429 "all computations are skipped except for the corresponding "// &
430 "PDOS and/or CUBE file printing as defined in the PRINT "// &
431 "subsection. Basis sets and geometry need to be consistent.", &
432 usage="RESTART_FROM_FILE <FILENAME>", &
433 type_of_var=char_t, n_var=-1)
434 CALL section_add_keyword(section, keyword)
435 CALL keyword_release(keyword)
436
437 CALL keyword_create(keyword, __location__, name="EXCITATIONS", &
438 variants=["EXCITATION"], &
439 description="Specify the type of excitation to consider. In case of a "// &
440 "restricted closed-shell ground state calculation, "// &
441 "RCS_SINGLET or/and RCS_TRIPLET can be chosen. In case of a "// &
442 "open-shell ground state calculation (either UKS or ROKS), "// &
443 "standard spin conserving excitation (OS_SPIN_CONS) or/and "// &
444 "spin-flip excitation (OS_SPIN_FLIP) can be chosen.", &
445 usage="EXCITATIONS {string}", &
446 repeats=.true., &
447 default_i_val=tddfpt_singlet, &
448 enum_c_vals=s2a("RCS_SINGLET", "RCS_TRIPLET", "OS_SPIN_CONS", "OS_SPIN_FLIP"), &
449 enum_desc=s2a("Singlet excitation on top of restricted closed-shell ground state", &
450 "Triplet excitation on top of restricted closed-shell ground state", &
451 "Spin-conserving excitations on top of open-shell ground state", &
452 "Spin-flip excitation on top of open-shell ground state"), &
453 enum_i_vals=[tddfpt_singlet, tddfpt_triplet, tddfpt_spin_cons, tddfpt_spin_flip])
454 CALL section_add_keyword(section, keyword)
455 CALL keyword_release(keyword)
456
457 CALL keyword_create(keyword, __location__, name="EPS_PGF_XAS", &
458 variants=s2a("EPS_PGF", "EPS_PGF_XAS_TDP"), &
459 description="The threshold used to determine the spatial extent of all "// &
460 "primitive Gaussian functions used for the construction "// &
461 "of neighbor lists in the XAS_TDP method. "// &
462 "By default, takes the value of QS%EPS_PGF_ORB. Useful if "// &
463 "the former value is tiny due to possible ground state HFX "// &
464 "contributions.", &
465 usage="EPS_PGF_XAS {real}", &
466 type_of_var=real_t)
467 CALL section_add_keyword(section, keyword)
468 CALL keyword_release(keyword)
469
470 CALL keyword_create(keyword, __location__, name="EPS_FILTER", &
471 variants=s2a("EPS_FILTER_MATRIX"), &
472 description="The threshold used for sparse matrix operations", &
473 usage="EPS_FILTER {real}", &
474 type_of_var=real_t, &
475 default_r_val=1.0e-10_dp)
476 CALL section_add_keyword(section, keyword)
477 CALL keyword_release(keyword)
478
479 CALL keyword_create(keyword, __location__, name="DIPOLE_FORM", &
480 variants=["DIP_FORM"], &
481 description="Type of integral to get the oscillator strengths "// &
482 "in the dipole approximation", &
483 usage="DIPOLE_FORM {string}", &
484 default_i_val=xas_dip_vel, &
485 enum_c_vals=s2a("LENGTH", "VELOCITY"), &
486 enum_desc=s2a("Length form &lang; 0 | e r | n &rang;", &
487 "Velocity form &lang; 0 | d/dr | n &rang;"), &
488 enum_i_vals=[xas_dip_len, xas_dip_vel])
489 CALL section_add_keyword(section, keyword)
490 CALL keyword_release(keyword)
491
492 CALL keyword_create(keyword, __location__, name="QUADRUPOLE", &
493 variants=s2a("DO_QUADRUPOLE", "DO_QUAD", "QUAD"), &
494 description="Compute the electric quadrupole contribution to the "// &
495 "oscillator strenghts (in the length representation with "// &
496 "the origin set on the relevant excited atom)", &
497 usage="QUADRUPOLE {logical}", &
498 default_l_val=.false., &
499 lone_keyword_l_val=.true.)
500 CALL section_add_keyword(section, keyword)
501 CALL keyword_release(keyword)
502
503 CALL keyword_create(keyword, __location__, name="XYZ_DIPOLE", &
504 variants=s2a("DIPOLE_XYZ"), &
505 description="Whether the detailed contributions of the dipole oscillator "// &
506 "strengths along the X,Y,Z directions should be printed.", &
507 usage="XYZ_DIPOLE {logical}", &
508 default_l_val=.false., &
509 lone_keyword_l_val=.true.)
510 CALL section_add_keyword(section, keyword)
511 CALL keyword_release(keyword)
512
513 CALL keyword_create(keyword, __location__, name="SPIN_DIPOLE", &
514 variants=s2a("DIPOLE_SPIN"), &
515 description="Whether the detailed contributions of the dipole oscillator "// &
516 "strengths for alpha and beta spins should be printed.", &
517 usage="SPIN_DIPOLE {logical}", &
518 default_l_val=.false., &
519 lone_keyword_l_val=.true.)
520 CALL section_add_keyword(section, keyword)
521 CALL keyword_release(keyword)
522
523! the GW2X correction subsection
524 CALL section_create(subsection, __location__, name="GW2X", &
525 description="Specifications for the GW2X calculation of core "// &
526 "ionization potentials. Note that donor states need to be actively "// &
527 "localized using the LOCALIZE keyword in DONOR_STATES. N_SEARCH "// &
528 "should be kept to the minimum, such that only core states are localized.", &
529 citations=[shigeta2001], &
530 n_keywords=8, &
531 n_subsections=0, &
532 repeats=.false.)
533
534 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
535 description="Enables the GW2X correction of the core ionization potentials", &
536 usage="&GW2X {logical}", &
537 default_l_val=.false., &
538 lone_keyword_l_val=.true.)
539 CALL section_add_keyword(subsection, keyword)
540 CALL keyword_release(keyword)
541
542 CALL keyword_create(keyword, __location__, name="XPS_ONLY", &
543 description="If set to .TRUE., only run GW2X calculations for XPS "// &
544 "spectroscopy and ignore all XAS calculations. It is still "// &
545 "required to define the DONOR_STATES and KERNEL%EXACT_EXCHANGE "// &
546 "subsections.", &
547 default_l_val=.false., &
548 lone_keyword_l_val=.true.)
549 CALL section_add_keyword(subsection, keyword)
550 CALL keyword_release(keyword)
551
552 CALL keyword_create(keyword, __location__, name="BATCH_SIZE", &
553 description="MOs batch size for batched tensor contraction. Larger "// &
554 "size is faster, but uses more memory. Default should be safe "// &
555 "in most cases.", &
556 default_i_val=64)
557 CALL section_add_keyword(subsection, keyword)
558 CALL keyword_release(keyword)
559
560 CALL keyword_create(keyword, __location__, name="EPS_GW2X", &
561 description="Convergence threshold for GW2X iterations (in eV)", &
562 default_r_val=1.e-2_dp)
563 CALL section_add_keyword(subsection, keyword)
564 CALL keyword_release(keyword)
565
566 CALL keyword_create(keyword, __location__, name="C_OS", &
567 description="Opposite-spin scling factor. SCS => 6/5, SOS => 1.3", &
568 default_r_val=1.0_dp)
569 CALL section_add_keyword(subsection, keyword)
570 CALL keyword_release(keyword)
571
572 CALL keyword_create(keyword, __location__, name="C_SS", &
573 description="Same-spin scling factor. SCS => 1/3, SOS => 0.0", &
574 default_r_val=1.0_dp)
575 CALL section_add_keyword(subsection, keyword)
576 CALL keyword_release(keyword)
577
578 CALL keyword_create(keyword, __location__, name="MAX_GW2X_ITER", &
579 description="Maximum number of iterations for GW2X", &
580 default_i_val=10)
581 CALL section_add_keyword(subsection, keyword)
582 CALL keyword_release(keyword)
583
584 CALL keyword_create(keyword, __location__, name="PSEUDO_CANONICAL", &
585 variants=["PSEUDO_CANO"], &
586 description="Whether the pseudo-canonical version of GW2X should be used "// &
587 "(versus only using the diagonal of the generalized Fock matrix)", &
588 default_l_val=.true.)
589 CALL section_add_keyword(subsection, keyword)
590 CALL keyword_release(keyword)
591
592 CALL section_add_subsection(section, subsection)
593 CALL section_release(subsection)
594
595! The donor state subsection
596
597 CALL section_create(subsection, __location__, name="DONOR_STATES", &
598 description="Specifications for the donor states from which core "// &
599 "electrons are excited", &
600 n_keywords=6, &
601 n_subsections=0, &
602 repeats=.false.)
603
604 CALL keyword_create(keyword, __location__, name="DEFINE_EXCITED", &
605 description="Whether the atoms to be excited should be defined by "// &
606 "a list of atom indices or by a list of atom kinds.", &
607 usage="DEFINE_EXCITED {string}", &
608 default_i_val=xas_tdp_by_index, &
609 enum_c_vals=s2a("BY_INDEX", "BY_KIND"), &
610 enum_i_vals=[xas_tdp_by_index, xas_tdp_by_kind], &
611 enum_desc=s2a("Excited atoms are defined by a list of indices", &
612 "Excited atoms are defined by a list of atomic kinds"))
613 CALL section_add_keyword(subsection, keyword)
614 CALL keyword_release(keyword)
615
616 CALL keyword_create(keyword, __location__, name="ATOM_LIST", &
617 variants=["AT_LIST"], &
618 description="Indices of the atoms to be excited. "// &
619 "Keyword only taken into account if DEFINE_EXCITED = BY_INDEX", &
620 usage="ATOM_LIST {integer} {integer} .. {integer} ", &
621 n_var=-1, type_of_var=integer_t, repeats=.false.)
622 CALL section_add_keyword(subsection, keyword)
623 CALL keyword_release(keyword)
624
625 CALL keyword_create(keyword, __location__, name="KIND_LIST", &
626 description="Kind of atoms to be excited. "// &
627 "All atoms of the specified kinds are considered. "// &
628 "Keyword only taken into account if DEFINE_EXCITED = BY_KIND", &
629 usage="KIND_LIST {string} {string} .. {string} ", &
630 n_var=-1, type_of_var=char_t, repeats=.false.)
631 CALL section_add_keyword(subsection, keyword)
632 CALL keyword_release(keyword)
633
634 CALL keyword_create(keyword, __location__, name="STATE_TYPES", &
635 variants=["TYPES"], &
636 description="Types of orbitals that are excited, for each atom/kind, "// &
637 "in order to do LR-TDDFT driven xas spectra calculation. "// &
638 "This keyword MUST have the same number of entries as the relevant "// &
639 "KIND_LIST or ATOM_LIST. The order of the specified state types must "// &
640 "correspond to the order of the relevant kinds/indices. "// &
641 "This keyword can be repeated, useful when multiple orbital types "// &
642 "should be excited for specific kinds/atoms.", &
643 n_var=-1, default_i_val=xas_not_excited, repeats=.true., &
644 usage="STATE_TYPES {string} {string} .. {string}", &
645 enum_c_vals=s2a("1S", "2S", "2P", "NE"), &
646 enum_desc=s2a("1s orbital", "2s orbital", "2p orbitals", "not excited"), &
647 enum_i_vals=[xas_1s_type, xas_2s_type, xas_2p_type, xas_not_excited])
648 CALL section_add_keyword(subsection, keyword)
649 CALL keyword_release(keyword)
650
651 CALL keyword_create(keyword, __location__, name="N_SEARCH", &
652 description="Number of MOs (per spin) to search to find specified donor core "// &
653 "orbitals, starting from the lowest in energy and upward. By default, "// &
654 "all HOMOs are searched. If the LOCALIZE keyword is used, "// &
655 "then all searched states are first localized.", &
656 usage="N_SEARCH {integer}", &
657 default_i_val=-1)
658 CALL section_add_keyword(subsection, keyword)
659 CALL keyword_release(keyword)
660
661 CALL keyword_create(keyword, __location__, name="LOCALIZE", &
662 variants=s2a("LOC", "DO_LOC"), &
663 description="Whether the N_SEARCH potential donor states should be "// &
664 "actively localized. Necessary in case of excited atoms "// &
665 "equivalent under symmetry or GW2X correction.", &
666 usage="LOCALIZE {logical}", &
667 default_l_val=.false., &
668 lone_keyword_l_val=.true.)
669 CALL section_add_keyword(subsection, keyword)
670 CALL keyword_release(keyword)
671
672 CALL section_add_subsection(section, subsection)
673 CALL section_release(subsection)
674! End of the donor states subsection
675
676! The OT solver subsection
677 CALL section_create(subsection, __location__, name="OT_SOLVER", &
678 description="Specifications for the iterative OT solver. Note: only "// &
679 "available within the Tamm-Dancoff approximation. Recommanded if excitations "// &
680 "from multiple donor states take place.", &
681 n_keywords=4, &
682 n_subsections=0, &
683 repeats=.false.)
684
685 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
686 description="Enables the usage of the OT iterator solver", &
687 usage="&OT_SOLVER {logical}", &
688 default_l_val=.false., &
689 lone_keyword_l_val=.true.)
690 CALL section_add_keyword(subsection, keyword)
691 CALL keyword_release(keyword)
692
693 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
694 description="Maximum number of iterations allowed for the OT solver", &
695 usage="MAX_ITER {integer}", &
696 default_i_val=50)
697 CALL section_add_keyword(subsection, keyword)
698 CALL keyword_release(keyword)
699
700 CALL keyword_create(keyword, __location__, name="EPS_ITER", &
701 description="Convergence threshold for the OT solver", &
702 usage="EPS_ITER {double}", &
703 default_r_val=1.0e-4_dp)
704 CALL section_add_keyword(subsection, keyword)
705 CALL keyword_release(keyword)
706
707 CALL keyword_create(keyword, __location__, name="MINIMIZER", &
708 description="Minimizer to be used with the OT solver", &
709 usage="MINIMIZER DIIS", &
710 default_i_val=ot_mini_diis, &
711 enum_c_vals=s2a("CG", "DIIS"), &
712 enum_desc=s2a("Conjugated gradient: safer", &
713 "Direct inversion of the iterative subspace: faster"), &
714 enum_i_vals=[ot_mini_cg, ot_mini_diis])
715 CALL section_add_keyword(subsection, keyword)
716 CALL keyword_release(keyword)
717
718 CALL section_add_subsection(section, subsection)
719 CALL section_release(subsection)
720! End of the OT solver subsection
721
722 CALL keyword_create(keyword, __location__, name="SPIN_ORBIT_COUPLING", &
723 variants=["SOC"], &
724 description="Whether spin-orbit coupling should be added. "// &
725 "Note: only applies for spin-restricted calculations with "// &
726 "singlet and triplet excitations OR spin-unrestricted "// &
727 "calculations with both spin-conserving and spin-flip.", &
728 usage="SOC {logical}", &
729 default_l_val=.false., &
730 lone_keyword_l_val=.true.)
731 CALL section_add_keyword(section, keyword)
732 CALL keyword_release(keyword)
733
734 CALL keyword_create(keyword, __location__, name="TAMM_DANCOFF", &
735 variants=["TDA"], &
736 description="Whether the Tamm-Dancoff approximation should be used.", &
737 usage="TAMM_DANCOFF {logical}", &
738 default_l_val=.true., &
739 lone_keyword_l_val=.true.)
740 CALL section_add_keyword(section, keyword)
741 CALL keyword_release(keyword)
742
743 CALL keyword_create(keyword, __location__, name="GRID", &
744 variants=["ATOMIC_GRID"], &
745 description="Specification of the atomic angular and radial grids for "// &
746 "a given atomic kind. This keyword can/should be repeated "// &
747 "for each excited kind. The default grid dimensions are "// &
748 "those set for the GAPW ground state calculation. These "// &
749 "grids are used for the xc-kernel integration. "// &
750 "Usage: GRID < KIND > < LEBEDEV_GRID > < RADIAL_GRID >", &
751 usage="GRID {string} {integer} {integer}", &
752 n_var=3, type_of_var=char_t, repeats=.true.)
753 CALL section_add_keyword(section, keyword)
754 CALL keyword_release(keyword)
755
756 CALL keyword_create(keyword, __location__, name="N_EXCITED", &
757 variants=["N_ROOTS"], &
758 description="The number of excited states to compute per donor "// &
759 "molecular orbital. (e.g. if 2p excitations, "// &
760 "3*N_EXCITED excited states are considered). "// &
761 "If N_EXCITED is set to -1, all excitations are considered", &
762 usage="N_EXCITED {integer}", &
763 default_i_val=-1)
764 CALL section_add_keyword(section, keyword)
765 CALL keyword_release(keyword)
766
767 CALL keyword_create(keyword, __location__, name="ENERGY_RANGE", &
768 variants=s2a("E_RANGE"), &
769 description="The energy range in eV for which excitations are considered. "// &
770 "Only excitated states within the range of: first excitation "// &
771 "energy + ENERGY_RANGE are kept. If ENERGY_RANGE "// &
772 "and N_EXCITED are specified, the former has priority. "// &
773 "Negative values are ignored and N_EXCITED takes over.", &
774 usage="ENERGY_RANGE {real}", &
775 default_r_val=-1.0_dp)
776 CALL section_add_keyword(section, keyword)
777 CALL keyword_release(keyword)
778
779! The KERNEL subsection
780 CALL section_create(subsection, __location__, name="KERNEL", &
781 description="Defines how the kernel is built in terms of functionals.", &
782 n_keywords=1, &
783 n_subsections=1, &
784 repeats=.false.)
785
786 CALL keyword_create(keyword, __location__, name="RI_REGION", &
787 variants=["RI_RADIUS"], &
788 description="The region defined by a sphere of the given radius around "// &
789 "the excited atom defining which RI_XAS basis elements are "// &
790 "considered for the RI projection of the density. Each basis "// &
791 "element which center is in this region is taken. The density "// &
792 "for a given excited atom is expressed as : "// &
793 "sum_ijkl P_ij (ijk) S_kl^-1 xi_l, where P_ij is the density "// &
794 "matrix, i,j span the orbital basis and k,l the RI_XAS basis "// &
795 "in the region. The larger the radius, the more basis "// &
796 "functions to expand the density. However, it is assumed "// &
797 "that it is a small number and the code does not scale well "// &
798 "as the number of RI basis elements gets too large. "// &
799 "Expressed in Angstrom. If the radius is set to 0.0, only "// &
800 "the RI basis elements centered on the excited atom are used.", &
801 usage="RI_REGION {real}", &
802 default_r_val=0.0_dp)
803 CALL section_add_keyword(subsection, keyword)
804 CALL keyword_release(keyword)
805
806! The XC_FUNCTIONAL subsubsection
807 CALL create_xc_fun_section(subsubsection)
808 CALL section_add_subsection(subsection, subsubsection)
809 CALL section_release(subsubsection)
810
811! The EXACT_EXCHANGE subsubsection
812 CALL section_create(subsubsection, __location__, name="EXACT_EXCHANGE", &
813 description="Whether exact-exchange should be added to the kernel and "// &
814 "if so, with which fraction and operator.", &
815 n_keywords=7, &
816 n_subsections=1, &
817 repeats=.false.)
818
819 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
820 description="Enables the addition of exact exchange to the kernel.", &
821 usage="&EXACT_EXCHANGE {logical}", &
822 default_l_val=.false., &
823 lone_keyword_l_val=.true.)
824 CALL section_add_keyword(subsubsection, keyword)
825 CALL keyword_release(keyword)
826
827 CALL keyword_create(keyword, __location__, name="POTENTIAL_TYPE", &
828 variants=s2a("OP", "OPERATOR", "POTENTIAL"), &
829 description="The type of operator used for exact exchange. The standard "// &
830 "Coulomb operator cannot be used in periodic systems.", &
831 usage="OPERATOR {string}", &
832 repeats=.false., &
833 default_i_val=do_potential_coulomb, &
834 enum_c_vals=s2a("COULOMB", "TRUNCATED", "SHORTRANGE"), &
835 enum_desc=s2a("Standard Coulomb operator: 1/r", &
836 "Truncated Coulomb operator: 1/r if r < R_c, 0 otherwise ", &
837 "Short range: erfc(omega*r)/r"), &
838 enum_i_vals=[do_potential_coulomb, do_potential_truncated, &
839 do_potential_short])
840 CALL section_add_keyword(subsubsection, keyword)
841 CALL keyword_release(keyword)
842
843 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS", &
844 variants=s2a("R_C", "RC", "RANGE"), &
845 description="The cutoff radius (in Angstrom) for the truncated Coulomb operator.", &
846 usage="CUTOFF_RADIUS {double}", &
847 default_r_val=0.0_dp, &
848 repeats=.false.)
849 CALL section_add_keyword(subsubsection, keyword)
850 CALL keyword_release(keyword)
851
852 CALL keyword_create(keyword, __location__, name="T_C_G_DATA", &
853 description="Location of the file t_c_g.dat that contains the data for the "// &
854 "evaluation of the truncated gamma function ", &
855 usage="T_C_G_DATA {string}", &
856 default_c_val="t_c_g.dat")
857 CALL section_add_keyword(subsubsection, keyword)
858 CALL keyword_release(keyword)
859
860 CALL keyword_create(keyword, __location__, name="OMEGA", &
861 description="The range parameter for the short range operator (in 1/a0).", &
862 usage="OMEGA {double}", &
863 default_r_val=0.0_dp, &
864 repeats=.false.)
865 CALL section_add_keyword(subsubsection, keyword)
866 CALL keyword_release(keyword)
867
868 CALL keyword_create(keyword, __location__, name="EPS_RANGE", &
869 description="The threshold to determine the effective range of the short range "// &
870 "operator: erfc(omega*eff_range)/eff_range = EPS_RANGE", &
871 usage="EPS_RANGE = {double}", &
872 default_r_val=1.0e-6_dp, &
873 repeats=.false.)
874 CALL section_add_keyword(subsubsection, keyword)
875 CALL keyword_release(keyword)
876
877 CALL keyword_create(keyword, __location__, name="EPS_SCREENING", &
878 variants=s2a("EPS_SCREEN"), &
879 description="A threshold to determine which primitive 3-center integrals "// &
880 "are kept for contraction, as the latter operation can be "// &
881 "expensive (especially for large basis sets ). "// &
882 "If |(ab|c)| < EPS_SCREENING, it is discarded.", &
883 default_r_val=1.0e-8_dp, &
884 repeats=.false.)
885 CALL section_add_keyword(subsubsection, keyword)
886 CALL keyword_release(keyword)
887
888 CALL keyword_create(keyword, __location__, name="SCALE", &
889 variants=s2a("FRACTION"), &
890 description="Scaling of the exact exchange contribution.", &
891 default_r_val=1.0_dp)
892 CALL section_add_keyword(subsubsection, keyword)
893 CALL keyword_release(keyword)
894
895 !The RI metric subsection
896 CALL section_create(subsubsubsection, __location__, name="RI_METRIC", &
897 description="This subsection allows for the definition of an exchange "// &
898 "RI metric that is different from the main exchange potential. "// &
899 "By default (i.e. if this subsection is ignored), the "// &
900 "exchange kernel is computed in the V approximation: "// &
901 "(ab|ij) = (ab|P) V^-1 (Q|ij), where V = (P|Q). With a RI "// &
902 "metric, we have a 2 step RI involving the metric potential "// &
903 "for the 3-center integrals: "// &
904 "(ab|ij) = (ab!P) (P!Q)^-1 (Q|R) (R!S)^-1 (S!ij), where | "// &
905 "stands for the exchange potential and ! for the metric "// &
906 "potential. This allows for drastic screening of the "// &
907 "3-center integrals by selecting shorter range metric.", &
908 n_keywords=5, &
909 n_subsections=0, &
910 repeats=.false.)
911
912 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
913 description="Enables the use of a RI metric.", &
914 usage="&EXACT_EXCHANGE {logical}", &
915 default_l_val=.false., &
916 lone_keyword_l_val=.true.)
917 CALL section_add_keyword(subsubsubsection, keyword)
918 CALL keyword_release(keyword)
919
920 CALL keyword_create(keyword, __location__, name="POTENTIAL_TYPE", &
921 variants=s2a("OP", "OPERATOR", "POTENTIAL"), &
922 description="The type of operator used for the metric.", &
923 usage="OPERATOR {string}", &
924 repeats=.false., &
925 default_i_val=do_potential_id, &
926 enum_c_vals=s2a("OVERLAP", "TRUNCATED", "SHORTRANGE"), &
927 enum_desc=s2a("Overlap operator (=identity)", &
928 "Truncated Coulomb operator: 1/r if r < R_c, 0 otherwise ", &
929 "Short range: erfc(omega*r)/r"), &
930 enum_i_vals=[do_potential_id, do_potential_truncated, &
931 do_potential_short])
932 CALL section_add_keyword(subsubsubsection, keyword)
933 CALL keyword_release(keyword)
934
935 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS", &
936 variants=s2a("R_C", "RC", "RANGE"), &
937 description="The cutoff radius (in Angstrom) for the truncated Coulomb operator.", &
938 usage="CUTOFF_RADIUS {double}", &
939 default_r_val=0.0_dp, &
940 repeats=.false.)
941 CALL section_add_keyword(subsubsubsection, keyword)
942 CALL keyword_release(keyword)
943
944 CALL keyword_create(keyword, __location__, name="T_C_G_DATA", &
945 description="Location of the file t_c_g.dat that contains the data for the "// &
946 "evaluation of the truncated gamma function ", &
947 usage="T_C_G_DATA {string}", &
948 default_c_val="t_c_g.dat")
949 CALL section_add_keyword(subsubsubsection, keyword)
950 CALL keyword_release(keyword)
951
952 CALL keyword_create(keyword, __location__, name="OMEGA", &
953 description="The range parameter for the short range operator (in 1/a0).", &
954 usage="OMEGA {double}", &
955 default_r_val=0.0_dp, &
956 repeats=.false.)
957 CALL section_add_keyword(subsubsubsection, keyword)
958 CALL keyword_release(keyword)
959
960 CALL section_add_subsection(subsubsection, subsubsubsection)
961 CALL section_release(subsubsubsection)
962
963 CALL section_add_subsection(subsection, subsubsection)
964 CALL section_release(subsubsection)
965
966 CALL section_add_subsection(section, subsection)
967 CALL section_release(subsection)
968! End of Kernel subsection
969
970 CALL section_create(subsection, __location__, "PRINT", "Controls the printing of information during "// &
971 "XAS TDP calculations", repeats=.false.)
972
973 CALL cp_print_key_section_create(print_key, __location__, name="SPECTRUM", &
974 description="Controls the dumping of the XAS TDP spectrum in output files", &
975 print_level=low_print_level, filename="", common_iter_levels=3)
976 CALL section_add_subsection(subsection, print_key)
977 CALL section_release(print_key)
978
979 CALL cp_print_key_section_create(print_key, __location__, name="RESTART_WFN", &
980 description="Controles the dumping of a MO restart file for a given "// &
981 "excited state index. Only for K-edge RKS calculations. "// &
982 "Can be repeated to get multiple *.wfn files at once.", &
983 print_level=debug_print_level, filename="", common_iter_levels=1)
984 CALL keyword_create(keyword, __location__, name="EXCITED_STATE_INDEX", variants=["INDEX"], &
985 description="The index of the excited state that should be dumped", &
986 usage="INDEX {int}", default_i_val=1, repeats=.true.)
987 CALL section_add_keyword(print_key, keyword)
988 CALL keyword_release(keyword)
989
990 CALL section_add_subsection(subsection, print_key)
991 CALL section_release(print_key)
992
993 CALL create_xas_pdos_section(print_key)
994 CALL section_add_subsection(subsection, print_key)
995 CALL section_release(print_key)
996
997 CALL cp_print_key_section_create(print_key, __location__, "CUBES", &
998 description="Controls the printing of the linear-response orbitals "// &
999 "as *.cube files.", &
1000 print_level=high_print_level, common_iter_levels=1, &
1001 add_last=add_last_numeric, filename="")
1002
1003 CALL keyword_create(keyword, __location__, name="STRIDE", &
1004 description="The stride (X,Y,Z) used to write the cube file "// &
1005 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1006 " 1 number valid for all components.", &
1007 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1008 CALL section_add_keyword(print_key, keyword)
1009 CALL keyword_release(keyword)
1010
1011 CALL keyword_create(keyword, __location__, name="CUBES_LU_BOUNDS", &
1012 variants=["CUBES_LU"], &
1013 description="The lower and upper index of the excited states to be printed as cube", &
1014 usage="CUBES_LU_BOUNDS integer integer", &
1015 n_var=2, default_i_vals=[1, 0], type_of_var=integer_t)
1016 CALL section_add_keyword(print_key, keyword)
1017 CALL keyword_release(keyword)
1018
1019 CALL keyword_create(keyword, __location__, name="CUBES_LIST", &
1020 description="Indexes of the excited states to be printed as cube files "// &
1021 "This keyword can be repeated several times "// &
1022 "(useful if you have to specify many indexes).", &
1023 usage="CUBES_LIST 1 2", &
1024 n_var=-1, type_of_var=integer_t, repeats=.true.)
1025 CALL section_add_keyword(print_key, keyword)
1026 CALL keyword_release(keyword)
1027
1028 CALL keyword_create(keyword, __location__, name="APPEND", &
1029 description="append the cube files when they already exist", &
1030 default_l_val=.false., lone_keyword_l_val=.true.)
1031 CALL section_add_keyword(print_key, keyword)
1032 CALL keyword_release(keyword)
1033
1034 CALL section_add_subsection(subsection, print_key)
1035 CALL section_release(print_key)
1036
1037 CALL cp_print_key_section_create(print_key, __location__, "RESTART", &
1038 description="Controls the dumping of LR-orbitals coefficients "// &
1039 "and corresponding excitation energies such that "// &
1040 "the program can be restarted for PDOS or CUBE "// &
1041 "printing without the heavy computing.", &
1042 print_level=high_print_level, filename="", common_iter_levels=3)
1043 CALL section_add_subsection(subsection, print_key)
1044 CALL section_release(print_key)
1045
1046 CALL section_add_subsection(section, subsection)
1047 CALL section_release(subsection)
1048
1049 END SUBROUTINE create_xas_tdp_section
1050
1051END MODULE input_cp2k_xas
string_utilities::s2a
Definition string_utilities.F:49
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::iannuzzi2007
integer, save, public iannuzzi2007
Definition bibliography.F:36
bibliography::shigeta2001
integer, save, public shigeta2001
Definition bibliography.F:36
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::debug_print_level
integer, parameter, public debug_print_level
Definition cp_output_handling.F:73
cp_output_handling::low_print_level
integer, parameter, public low_print_level
Definition cp_output_handling.F:73
cp_output_handling::high_print_level
integer, parameter, public high_print_level
Definition cp_output_handling.F:73
cp_output_handling::add_last_numeric
integer, parameter, public add_last_numeric
Definition cp_output_handling.F:70
cp_output_handling::cp_print_key_section_create
subroutine, public cp_print_key_section_create(print_key_section, location, name, description, print_level, each_iter_names, each_iter_values, add_last, filename, common_iter_levels, citations, unit_str)
creates a print_key section
Definition cp_output_handling.F:174
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::xas_1s_type
integer, parameter, public xas_1s_type
Definition input_constants.F:699
input_constants::xas_4p_type
integer, parameter, public xas_4p_type
Definition input_constants.F:699
input_constants::xas_3s_type
integer, parameter, public xas_3s_type
Definition input_constants.F:699
input_constants::xas_3d_type
integer, parameter, public xas_3d_type
Definition input_constants.F:699
input_constants::xas_not_excited
integer, parameter, public xas_not_excited
Definition input_constants.F:699
input_constants::xas_dscf
integer, parameter, public xas_dscf
Definition input_constants.F:691
input_constants::tddfpt_singlet
integer, parameter, public tddfpt_singlet
Definition input_constants.F:595
input_constants::xas_none
integer, parameter, public xas_none
Definition input_constants.F:691
input_constants::xas_4s_type
integer, parameter, public xas_4s_type
Definition input_constants.F:699
input_constants::xas_tp_xhh
integer, parameter, public xas_tp_xhh
Definition input_constants.F:691
input_constants::xas_2p_type
integer, parameter, public xas_2p_type
Definition input_constants.F:699
input_constants::ot_mini_cg
integer, parameter, public ot_mini_cg
Definition input_constants.F:522
input_constants::xas_dip_len
integer, parameter, public xas_dip_len
Definition input_constants.F:710
input_constants::xas_dip_vel
integer, parameter, public xas_dip_vel
Definition input_constants.F:710
input_constants::tddfpt_triplet
integer, parameter, public tddfpt_triplet
Definition input_constants.F:595
input_constants::ot_mini_diis
integer, parameter, public ot_mini_diis
Definition input_constants.F:522
input_constants::xas_2s_type
integer, parameter, public xas_2s_type
Definition input_constants.F:699
input_constants::xas_tp_xfh
integer, parameter, public xas_tp_xfh
Definition input_constants.F:691
input_constants::tddfpt_spin_flip
integer, parameter, public tddfpt_spin_flip
Definition input_constants.F:595
input_constants::xas_tdp_by_kind
integer, parameter, public xas_tdp_by_kind
Definition input_constants.F:716
input_constants::xas_3p_type
integer, parameter, public xas_3p_type
Definition input_constants.F:699
input_constants::xas_tp_fh
integer, parameter, public xas_tp_fh
Definition input_constants.F:691
input_constants::xas_tp_flex
integer, parameter, public xas_tp_flex
Definition input_constants.F:691
input_constants::xas_4f_type
integer, parameter, public xas_4f_type
Definition input_constants.F:699
input_constants::do_potential_truncated
integer, parameter, public do_potential_truncated
Definition input_constants.F:833
input_constants::do_potential_id
integer, parameter, public do_potential_id
Definition input_constants.F:833
input_constants::xas_4d_type
integer, parameter, public xas_4d_type
Definition input_constants.F:699
input_constants::xas_tdp_by_index
integer, parameter, public xas_tdp_by_index
Definition input_constants.F:716
input_constants::do_potential_coulomb
integer, parameter, public do_potential_coulomb
Definition input_constants.F:833
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:159
input_constants::xas_tp_hh
integer, parameter, public xas_tp_hh
Definition input_constants.F:691
input_constants::do_potential_short
integer, parameter, public do_potential_short
Definition input_constants.F:833
input_constants::tddfpt_spin_cons
integer, parameter, public tddfpt_spin_cons
Definition input_constants.F:595
input_constants::xes_tp_val
integer, parameter, public xes_tp_val
Definition input_constants.F:691
input_cp2k_loc
Definition input_cp2k_loc.F:7
input_cp2k_loc::create_localize_section
subroutine, public create_localize_section(section)
parameters fo the localization of wavefunctions
Definition input_cp2k_loc.F:53
input_cp2k_loc::print_wanniers
subroutine, public print_wanniers(section)
Controls the printing of the basic info coming from the LOCALIZE section.
Definition input_cp2k_loc.F:410
input_cp2k_print_dft
function that build the print section of the dft input
Definition input_cp2k_print_dft.F:15
input_cp2k_print_dft::add_dos_keywords
subroutine, public add_dos_keywords(print_key, xas_mode)
Add projected-DOS related keywords to a DOS or XAS PDOS print section.
Definition input_cp2k_print_dft.F:2685
input_cp2k_scf
function that build the scf section of the input
Definition input_cp2k_scf.F:15
input_cp2k_scf::create_scf_section
subroutine, public create_scf_section(section)
creates the structure of the section with the DFT SCF parameters
Definition input_cp2k_scf.F:86
input_cp2k_xas
function that build the XAS section of the input
Definition input_cp2k_xas.F:15
input_cp2k_xas::create_xas_section
subroutine, public create_xas_section(section)
makes the input section for core-level spectroscopy simulations
Definition input_cp2k_xas.F:82
input_cp2k_xas::create_xas_tdp_section
subroutine, public create_xas_tdp_section(section)
makes the input section for core-level spectroscopy simulations using linear response TDDFT
Definition input_cp2k_xas.F:387
input_cp2k_xc
function that build the xc section of the input
Definition input_cp2k_xc.F:14
input_cp2k_xc::create_xc_fun_section
subroutine, public create_xc_fun_section(section)
creates the structure of the section needed to select the xc functional
Definition input_cp2k_xc.F:73
input_keyword_types
represents keywords in an input
Definition input_keyword_types.F:14
input_keyword_types::keyword_release
subroutine, public keyword_release(keyword)
releases the given keyword (see doc/ReferenceCounting.html)
Definition input_keyword_types.F:440
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition input_keyword_types.F:156
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations, deprecation_notice)
creates a list of keywords
Definition input_section_types.F:158
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition input_section_types.F:511
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition input_section_types.F:567
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:238
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::real_t
integer, parameter, public real_t
Definition input_val_types.F:41
input_val_types::lchar_t
integer, parameter, public lchar_t
Definition input_val_types.F:41
input_val_types::char_t
integer, parameter, public char_t
Definition input_val_types.F:41
input_val_types::integer_t
integer, parameter, public integer_t
Definition input_val_types.F:41
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:89
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102