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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 2000-2025 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 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: create_pdos_section
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 makes the input section for core-level spectroscopy simulations
62!> \param section ...
63!> \par History
64!> 03.2005 created [MI]
65! **************************************************************************************************
66 SUBROUTINE create_xas_section(section)
67 TYPE(section_type), POINTER :: section
68
69 TYPE(keyword_type), POINTER :: keyword
70 TYPE(section_type), POINTER :: print_key, subsection
71
72 cpassert(.NOT. ASSOCIATED(section))
73 CALL section_create(section, __location__, name="xas", &
74 description="Sets the method of choice to calculate core-level excitation spectra. "// &
75 "The occupied states from which we calculate the "// &
76 "excitation should be specified. "// &
77 "Localization of the orbitals may be useful.", &
78 n_keywords=10, n_subsections=1, repeats=.false., &
79 citations=(/iannuzzi2007/))
80
81 NULLIFY (keyword, subsection, print_key)
82
83 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
84 description="controls the activation of core-level spectroscopy simulations", &
85 usage="&XAS T", &
86 default_l_val=.false., &
87 lone_keyword_l_val=.true.)
88 CALL section_add_keyword(section, keyword)
89 CALL keyword_release(keyword)
90
91 CALL keyword_create(keyword, __location__, name="METHOD", &
92 variants=(/"XAS_METHOD"/), &
93 description="Method to be used to calculate core-level excitation spectra", &
94 usage="METHOD TP_HH", &
95 default_i_val=xas_none, &
96 enum_c_vals=s2a("NONE", "TP_HH", "TP_FH", "TP_VAL", "TP_XHH", "TP_XFH", "DSCF", "TP_FLEX"), &
97 enum_desc=s2a( &
98 "No core electron spectroscopy", "Transition potential half-hole", &
99 "Transition potential full-hole", "Hole in homo for X-ray emission only ", &
100 "Transition potential excited half-hole", &
101 "Transition potential excited full-hole ", &
102 "DSCF calculations to compute the first (core)excited state", &
103 "Transition potential with generalized core occupation and total number of electrons"), &
104 enum_i_vals=(/xas_none, xas_tp_hh, xas_tp_fh, xes_tp_val, xas_tp_xhh, &
105 xas_tp_xfh, xas_dscf, xas_tp_flex/))
106 CALL section_add_keyword(section, keyword)
107 CALL keyword_release(keyword)
108
109 CALL keyword_create(keyword, __location__, name="XAS_CORE", &
110 description="Occupation of the core state in XAS calculation by TP_FLEX.", &
111 usage="XAS_CORE 0.5", &
112 default_r_val=0.5_dp)
113 CALL section_add_keyword(section, keyword)
114 CALL keyword_release(keyword)
115
116 CALL keyword_create(keyword, __location__, name="XAS_TOT_EL", &
117 description="Total number of electrons for spin channel alpha, in XAS calculation by TP_FLEX. "// &
118 "If it is a negative value, the number of electrons is set to GS number of electrons "// &
119 "minus the amount subtracted from the core state", &
120 usage="XAS_TOT_EL 10", &
121 default_r_val=-1._dp)
122 CALL section_add_keyword(section, keyword)
123 CALL keyword_release(keyword)
124
125 CALL keyword_create(keyword, __location__, name="XES_CORE", &
126 description="Occupation of the core state in XES calculation by TP_VAL. "// &
127 "The HOMO is emptied by the same amount.", &
128 usage="XES_CORE 0.5", &
129 default_r_val=1._dp)
130 CALL section_add_keyword(section, keyword)
131 CALL keyword_release(keyword)
132
133 CALL keyword_create(keyword, __location__, name="XES_EMPTY_HOMO", &
134 description="Set the occupation of the HOMO in XES calculation by TP_VAL. "// &
135 "The HOMO can be emptied or not, if the core is still full.", &
136 usage="XES_EMPTY_HOMO", &
137 default_l_val=.false., &
138 lone_keyword_l_val=.true.)
139 CALL section_add_keyword(section, keyword)
140 CALL keyword_release(keyword)
141
142 CALL keyword_create(keyword, __location__, name="DIPOLE_FORM", &
143 variants=(/"DIP_FORM"/), &
144 description="Type of integral to get the oscillator strengths "// &
145 "in the diipole approximation", &
146 usage="DIPOLE_FORM string", &
147 default_i_val=xas_dip_vel, &
148 enum_c_vals=s2a("LENGTH", "VELOCITY"), &
149 enum_desc=s2a("Length form &lang; i | e r | j &rang;", &
150 "Velocity form &lang; i | d/dr | j &rang;"), &
151 enum_i_vals=(/xas_dip_len, xas_dip_vel/))
152 CALL section_add_keyword(section, keyword)
153 CALL keyword_release(keyword)
154
155! replace the specialized keyword with standard scf section
156! scf_env is added to xas_env
157
158 NULLIFY (subsection)
159 CALL create_scf_section(subsection)
160 CALL section_add_subsection(section, subsection)
161 CALL section_release(subsection)
162
163 CALL keyword_create(keyword, __location__, name="STATE_TYPE", &
164 variants=(/"TYPE"/), &
165 description="Type of the orbitals that are excited for the xas spectra calculation", &
166 usage="STATE_TYPE 1S", &
167 default_i_val=xas_1s_type, &
168 enum_c_vals=s2a("1S", "2S", "2P", "3S", "3P", "3D", "4S", "4P", "4D", "4F"), &
169 enum_desc=s2a("1s orbitals", "2s orbitals", "2p orbitals", "3s orbitals", "3p orbitals", &
170 "3d orbitals", "4s orbitals", "4p orbitals", "4d orbitals", "4f orbitals"), &
171 enum_i_vals=(/xas_1s_type, xas_2s_type, xas_2p_type, xas_3s_type, xas_3p_type, xas_3d_type, &
172 xas_4s_type, xas_4p_type, xas_4d_type, xas_4f_type/))
173 CALL section_add_keyword(section, keyword)
174 CALL keyword_release(keyword)
175
176 CALL keyword_create(keyword, __location__, name="STATE_SEARCH", &
177 description="# of states where to look for the one to be excited", &
178 usage="STATE_SEARCH 1", &
179 default_i_val=-1)
180 CALL section_add_keyword(section, keyword)
181 CALL keyword_release(keyword)
182
183 CALL keyword_create(keyword, __location__, name="SPIN_CHANNEL", &
184 description="# Spin channel of the excited orbital", &
185 usage="SPIN_CHANNEL 1", &
186 default_i_val=1)
187 CALL section_add_keyword(section, keyword)
188 CALL keyword_release(keyword)
189
190 CALL keyword_create(keyword, __location__, name="ATOMS_LIST", &
191 variants=(/"AT_LIST"/), &
192 description="Indexes of the atoms to be excited. "// &
193 "This keyword can be repeated several times "// &
194 "(useful if you have to specify many indexes).", &
195 usage="ATOMS_LIST {integer} {integer} .. {integer} ", &
196 n_var=-1, type_of_var=integer_t, repeats=.true.)
197 CALL section_add_keyword(section, keyword)
198 CALL keyword_release(keyword)
199
200 CALL keyword_create(keyword, __location__, name="OVERLAP_THRESHOLD", &
201 description="Threshold for including more than one initial core excited state "// &
202 "per atom. The threshold is taken relative to the maximum overlap.", &
203 usage="OVERLAP_THRESHOLD 8.e-1", default_r_val=1.0_dp)
204 CALL section_add_keyword(section, keyword)
205 CALL keyword_release(keyword)
206
207 CALL keyword_create(keyword, __location__, name="ORBITAL_LIST", &
208 variants=(/"ORBITAL_LIST"/), &
209 description="Indices of the localized orbitals to be excited. "// &
210 "This keyword can be repeated several times "// &
211 "(useful if you have to specify many indexes).", &
212 usage="ORBITAL_LIST {integer} {integer} .. {integer} ", &
213 n_var=-1, type_of_var=integer_t, repeats=.true.)
214 CALL section_add_keyword(section, keyword)
215 CALL keyword_release(keyword)
216
217 CALL keyword_create(keyword, __location__, name="ADDED_MOS", &
218 description="Number of additional MOS added spin up only", &
219 usage="ADDED_MOS {integer}", default_i_val=-1)
220 CALL section_add_keyword(section, keyword)
221 CALL keyword_release(keyword)
222
223 CALL keyword_create(keyword, __location__, name="MAX_ITER_ADDED", &
224 description="maximum number of iteration in calculation of added orbitals", &
225 usage="MAX_ITER_ADDED 100", default_i_val=2999)
226 CALL section_add_keyword(section, keyword)
227 CALL keyword_release(keyword)
228
229 CALL keyword_create(keyword, __location__, name="EPS_ADDED", &
230 description="target accuracy incalculation of the added orbitals", &
231 usage="EPS_ADDED 1.e-6", default_r_val=1.0e-5_dp)
232 CALL section_add_keyword(section, keyword)
233 CALL keyword_release(keyword)
234
235 CALL keyword_create(keyword, __location__, name="NGAUSS", &
236 description="Number of gto's for the expansion of the STO "// &
237 "of the type given by STATE_TYPE", &
238 usage="NGAUSS {integer}", default_i_val=3)
239 CALL section_add_keyword(section, keyword)
240 CALL keyword_release(keyword)
241
242 CALL keyword_create(keyword, __location__, name="RESTART", &
243 description="Restart the excited state if the restart file exists", &
244 usage="RESTART", &
245 default_l_val=.false., lone_keyword_l_val=.true.)
246 CALL section_add_keyword(section, keyword)
247 CALL keyword_release(keyword)
248
249 CALL keyword_create(keyword, __location__, name="WFN_RESTART_FILE_NAME", &
250 variants=(/"RESTART_FILE_NAME"/), &
251 description="Root of the file names where to read the MOS from "// &
252 "which to restart the calculation of the core level excited states", &
253 usage="WFN_RESTART_FILE_NAME <FILENAME>", &
254 type_of_var=lchar_t)
255 CALL section_add_keyword(section, keyword)
256 CALL keyword_release(keyword)
257
258 CALL create_localize_section(subsection)
259 CALL section_add_subsection(section, subsection)
260 CALL section_release(subsection)
261
262 CALL section_create(subsection, __location__, name="PRINT", &
263 description="printing of information during the core-level spectroscopy simulation", &
264 repeats=.false.)
265
266 ! Add printing of wannier infos
267 CALL print_wanniers(subsection)
268
269 CALL cp_print_key_section_create(print_key, __location__, "iteration_info", &
270 description="Controls the printing of basic iteration information during the XAS SCF.", &
271 print_level=low_print_level, filename="__STD_OUT__")
272 CALL keyword_create(keyword, __location__, name="time_cumul", &
273 description="If the printkey is activated switches the printing of timings"// &
274 " to cumulative (over the SCF).", &
275 default_l_val=.false., lone_keyword_l_val=.true.)
276 CALL section_add_keyword(print_key, keyword)
277 CALL keyword_release(keyword)
278 CALL section_add_subsection(subsection, print_key)
279 CALL section_release(print_key)
280
281 CALL cp_print_key_section_create(print_key, __location__, "program_run_info", &
282 description="Controls the printing of basic iteration information in CLS", &
283 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
284 CALL section_add_subsection(subsection, print_key)
285 CALL section_release(print_key)
286
287 CALL cp_print_key_section_create(print_key, __location__, "XES_SPECTRUM", &
288 description="Controls the dumping of the CLS output files containing the emission spectra", &
289 print_level=low_print_level, common_iter_levels=3, filename="")
290 CALL section_add_subsection(subsection, print_key)
291 CALL section_release(print_key)
292
293 CALL cp_print_key_section_create( &
294 print_key, __location__, "XAS_SPECTRUM", &
295 description="Controls the dumping of the CLS output files containing the absorption spectra", &
296 print_level=low_print_level, common_iter_levels=3, filename="")
297 CALL section_add_subsection(subsection, print_key)
298 CALL section_release(print_key)
299
300 CALL create_pdos_section(print_key)
301 CALL section_add_subsection(subsection, print_key)
302 CALL section_release(print_key)
303
304 CALL cp_print_key_section_create(print_key, __location__, "RESTART", &
305 description="Controls the dumping of MO restart file during the SCF. "// &
306 "of a Core-Level-Spectroscopy calculation. For each new excited atom, "// &
307 "one different restart file is dumped. These restart files should be "// &
308 "employed only to restart the same type of CLS calculation, "// &
309 "i.e. with the same core potential.", &
310 print_level=low_print_level, common_iter_levels=3, each_iter_names=s2a("XAS_SCF"), &
311 add_last=add_last_numeric, each_iter_values=(/3/), filename="")
312 CALL section_add_subsection(subsection, print_key)
313 CALL section_release(print_key)
314
315 CALL cp_print_key_section_create(print_key, __location__, "FULL_RESTART", &
316 description="Controls the dumping of a standard MO restart file "// &
317 "where coefficients and occupation numbers are those of the TP scheme, "// &
318 "i.e. with emptied core state.", &
319 print_level=high_print_level, common_iter_levels=3, each_iter_names=s2a("XAS_SCF"), &
320 add_last=add_last_numeric, each_iter_values=(/3/), filename="")
321 CALL section_add_subsection(subsection, print_key)
322 CALL section_release(print_key)
323
324 CALL cp_print_key_section_create(print_key, __location__, "CLS_FUNCTION_CUBES", &
325 description="Controls the printing of the relaxed orbitals ", &
326 print_level=high_print_level, common_iter_levels=3, add_last=add_last_numeric, filename="")
327 CALL keyword_create(keyword, __location__, name="stride", &
328 description="The stride (X,Y,Z) used to write the cube file "// &
329 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
330 " 1 number valid for all components.", &
331 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
332 CALL section_add_keyword(print_key, keyword)
333 CALL keyword_release(keyword)
334
335 CALL keyword_create(keyword, __location__, name="CUBES_LU_BOUNDS", &
336 variants=(/"CUBES_LU"/), &
337 description="The lower and upper index of the states to be printed as cube", &
338 usage="CUBES_LU_BOUNDS integer integer", &
339 n_var=2, default_i_vals=(/0, -2/), type_of_var=integer_t)
340 CALL section_add_keyword(print_key, keyword)
341 CALL keyword_release(keyword)
342
343 CALL keyword_create(keyword, __location__, name="CUBES_LIST", &
344 description="Indexes of the states to be printed as cube files "// &
345 "This keyword can be repeated several times "// &
346 "(useful if you have to specify many indexes).", &
347 usage="CUBES_LIST 1 2", &
348 n_var=-1, type_of_var=integer_t, repeats=.true.)
349 CALL section_add_keyword(print_key, keyword)
350 CALL keyword_release(keyword)
351 CALL keyword_create(keyword, __location__, name="APPEND", &
352 description="append the cube files when they already exist", &
353 default_l_val=.false., lone_keyword_l_val=.true.)
354 CALL section_add_keyword(print_key, keyword)
355 CALL keyword_release(keyword)
356
357 CALL section_add_subsection(subsection, print_key)
358 CALL section_release(print_key)
359
360 CALL section_add_subsection(section, subsection)
361 CALL section_release(subsection)
362
363 END SUBROUTINE create_xas_section
364
365! **************************************************************************************************
366!> \brief makes the input section for core-level spectroscopy simulations using
367!> linear response TDDFT
368!> \param section ...
369!> \par History
370!> 11.2017 created [AB]
371! **************************************************************************************************
372 SUBROUTINE create_xas_tdp_section(section)
373 TYPE(section_type), POINTER :: section
374
375 TYPE(keyword_type), POINTER :: keyword
376 TYPE(section_type), POINTER :: print_key, subsection, subsubsection, &
377 subsubsubsection
378
379 NULLIFY (keyword, print_key, subsection, subsubsection, subsubsubsection)
380
381 cpassert(.NOT. ASSOCIATED(section))
382 CALL section_create(section, __location__, name="XAS_TDP", &
383 description="XAS simulations using linear-response TDDFT. Excitation from "// &
384 "specified core orbitals are considered one at a time. In case of high "// &
385 "symmetry structures, donor core orbitals should be localized.", &
386 n_keywords=19, n_subsections=4, repeats=.false.)
387
388 NULLIFY (keyword, subsection, print_key)
389
390 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
391 description="controls the activation of XAS simulations with linear "// &
392 "response TDDFT.", &
393 usage="&TDP_XAS {logical}", &
394 default_l_val=.false., &
395 lone_keyword_l_val=.true.)
396 CALL section_add_keyword(section, keyword)
397 CALL keyword_release(keyword)
398
399 CALL keyword_create(keyword, __location__, name="CHECK_ONLY", &
400 description="This keyword defines whether the full calculation should "// &
401 "be done or not. If set to .TRUE., only the determination "// &
402 "of donor MOs is conducted. This run option allows for "// &
403 "cheap verification of the input parameters", &
404 usage="CHECK_ONLY {logical}", &
405 default_l_val=.false., &
406 lone_keyword_l_val=.true., &
407 repeats=.false.)
408 CALL section_add_keyword(section, keyword)
409 CALL keyword_release(keyword)
410
411 CALL keyword_create(keyword, __location__, name="RESTART_FROM_FILE", &
412 variants=s2a("RESTART_FILENAME", "RST_FILENAME", "RESTART_FILE", "RST_FILE"), &
413 description="By providing a RESTART file containing the linear-response "// &
414 "orbitals and excitations energies from a previous calculation, "// &
415 "all computations are skipped except for the corresponding "// &
416 "PDOS and/or CUBE file printing as defined in the PRINT "// &
417 "subsection. Basis sets and geometry need to be consistent.", &
418 usage="RESTART_FROM_FILE <FILENAME>", &
419 type_of_var=char_t, n_var=-1)
420 CALL section_add_keyword(section, keyword)
421 CALL keyword_release(keyword)
422
423 CALL keyword_create(keyword, __location__, name="EXCITATIONS", &
424 variants=(/"EXCITATION"/), &
425 description="Specify the type of excitation to consider. In case of a "// &
426 "resctricted closed-shell ground state calculation, "// &
427 "RCS_SINGLET or/and RCS_TRIPLET can be chosen. In case of a "// &
428 "open-shell ground state calculation (either UKS or ROKS), "// &
429 "standard spin conserving excitation (OS_SPIN_CONS) or/and "// &
430 "spin-flip excitation (OS_SPIN_FLIP) can be chosen.", &
431 usage="EXCITATIONS {string}", &
432 repeats=.true., &
433 default_i_val=tddfpt_singlet, &
434 enum_c_vals=s2a("RCS_SINGLET", "RCS_TRIPLET", "OS_SPIN_CONS", "OS_SPIN_FLIP"), &
435 enum_desc=s2a("Singlet excitation on top of restricted closed-shell ground state", &
436 "Triplet excitation on top of restricted closed-shell ground state", &
437 "Spin-conserving excitations on top of open-shell ground state", &
438 "Spin-flip excitation on top of open-shell ground state"), &
439 enum_i_vals=(/tddfpt_singlet, tddfpt_triplet, tddfpt_spin_cons, tddfpt_spin_flip/))
440 CALL section_add_keyword(section, keyword)
441 CALL keyword_release(keyword)
442
443 CALL keyword_create(keyword, __location__, name="EPS_PGF_XAS", &
444 variants=s2a("EPS_PGF", "EPS_PGF_XAS_TDP"), &
445 description="The threshold used to determine the spacial extent of all "// &
446 "primitive Gaussian functions used for the construction "// &
447 "of neighbor lists in the XAS_TDP method. "// &
448 "By default, takes the value of QS%EPS_PGF_ORB. Useful if "// &
449 "the former value is tiny due to possible ground state HFX "// &
450 "contributions.", &
451 usage="EPS_PGF_XAS {real}", &
452 type_of_var=real_t)
453 CALL section_add_keyword(section, keyword)
454 CALL keyword_release(keyword)
455
456 CALL keyword_create(keyword, __location__, name="EPS_FILTER", &
457 variants=s2a("EPS_FILTER_MATRIX"), &
458 description="The threshold used for sparse matrix operations", &
459 usage="EPS_FILTER {real}", &
460 type_of_var=real_t, &
461 default_r_val=1.0e-10_dp)
462 CALL section_add_keyword(section, keyword)
463 CALL keyword_release(keyword)
464
465 CALL keyword_create(keyword, __location__, name="DIPOLE_FORM", &
466 variants=(/"DIP_FORM"/), &
467 description="Type of integral to get the oscillator strengths "// &
468 "in the dipole approximation", &
469 usage="DIPOLE_FORM {string}", &
470 default_i_val=xas_dip_vel, &
471 enum_c_vals=s2a("LENGTH", "VELOCITY"), &
472 enum_desc=s2a("Length form &lang; 0 | e r | n &rang;", &
473 "Velocity form &lang; 0 | d/dr | n &rang;"), &
474 enum_i_vals=(/xas_dip_len, xas_dip_vel/))
475 CALL section_add_keyword(section, keyword)
476 CALL keyword_release(keyword)
477
478 CALL keyword_create(keyword, __location__, name="QUADRUPOLE", &
479 variants=s2a("DO_QUADRUPOLE", "DO_QUAD", "QUAD"), &
480 description="Compute the electric quadrupole contribution to the "// &
481 "oscillator strenghts (in the length representation with "// &
482 "the origin set on the relevant excited atom)", &
483 usage="QUADRUPOLE {logical}", &
484 default_l_val=.false., &
485 lone_keyword_l_val=.true.)
486 CALL section_add_keyword(section, keyword)
487 CALL keyword_release(keyword)
488
489 CALL keyword_create(keyword, __location__, name="XYZ_DIPOLE", &
490 variants=s2a("DIPOLE_XYZ"), &
491 description="Whether the detailed contributions of the dipole oscillator "// &
492 "strengths along the X,Y,Z directions should be printed.", &
493 usage="XYZ_DIPOLE {logical}", &
494 default_l_val=.false., &
495 lone_keyword_l_val=.true.)
496 CALL section_add_keyword(section, keyword)
497 CALL keyword_release(keyword)
498
499 CALL keyword_create(keyword, __location__, name="SPIN_DIPOLE", &
500 variants=s2a("DIPOLE_SPIN"), &
501 description="Whether the detailed contributions of the dipole oscillator "// &
502 "strengths for alpha and beta spins should be printed.", &
503 usage="SPIN_DIPOLE {logical}", &
504 default_l_val=.false., &
505 lone_keyword_l_val=.true.)
506 CALL section_add_keyword(section, keyword)
507 CALL keyword_release(keyword)
508
509! the GW2X correction subsection
510 CALL section_create(subsection, __location__, name="GW2X", &
511 description="Specifications for the GW2X calculation of core "// &
512 "ionization potentials. Note that donor states need to be actively "// &
513 "localized using the LOCALIZE keyword in DONOR_STATES. N_SEARCH "// &
514 "should be kept to the minimum, such that only core states are localized.", &
515 citations=(/shigeta2001/), &
516 n_keywords=8, &
517 n_subsections=0, &
518 repeats=.false.)
519
520 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
521 description="Enables the GW2X correction of the core ionization potentials", &
522 usage="&GW2X {logical}", &
523 default_l_val=.false., &
524 lone_keyword_l_val=.true.)
525 CALL section_add_keyword(subsection, keyword)
526 CALL keyword_release(keyword)
527
528 CALL keyword_create(keyword, __location__, name="XPS_ONLY", &
529 description="If set to .TRUE., only run GW2X calculations for XPS "// &
530 "spectroscopy and ignore all XAS calculations. It is still "// &
531 "required to define the DONOR_STATES and KERNEL%EXACT_EXCHANGE "// &
532 "subsections.", &
533 default_l_val=.false., &
534 lone_keyword_l_val=.true.)
535 CALL section_add_keyword(subsection, keyword)
536 CALL keyword_release(keyword)
537
538 CALL keyword_create(keyword, __location__, name="BATCH_SIZE", &
539 description="MOs batch size for batched tensor contraction. Larger "// &
540 "size is faster, but uses more memory. Default should be safe "// &
541 "in most cases.", &
542 default_i_val=64)
543 CALL section_add_keyword(subsection, keyword)
544 CALL keyword_release(keyword)
545
546 CALL keyword_create(keyword, __location__, name="EPS_GW2X", &
547 description="Convergence threshold for GW2X iterations (in eV)", &
548 default_r_val=1.e-2_dp)
549 CALL section_add_keyword(subsection, keyword)
550 CALL keyword_release(keyword)
551
552 CALL keyword_create(keyword, __location__, name="C_OS", &
553 description="Opposite-spin scling factor. SCS => 6/5, SOS => 1.3", &
554 default_r_val=1.0_dp)
555 CALL section_add_keyword(subsection, keyword)
556 CALL keyword_release(keyword)
557
558 CALL keyword_create(keyword, __location__, name="C_SS", &
559 description="Same-spin scling factor. SCS => 1/3, SOS => 0.0", &
560 default_r_val=1.0_dp)
561 CALL section_add_keyword(subsection, keyword)
562 CALL keyword_release(keyword)
563
564 CALL keyword_create(keyword, __location__, name="MAX_GW2X_ITER", &
565 description="Maximum number of iterations for GW2X", &
566 default_i_val=10)
567 CALL section_add_keyword(subsection, keyword)
568 CALL keyword_release(keyword)
569
570 CALL keyword_create(keyword, __location__, name="PSEUDO_CANONICAL", &
571 variants=(/"PSEUDO_CANO"/), &
572 description="Whether the pseudo-canonical version of GW2X should be used "// &
573 "(versus only using the diagonal of the generalized Fock matrix)", &
574 default_l_val=.true.)
575 CALL section_add_keyword(subsection, keyword)
576 CALL keyword_release(keyword)
577
578 CALL section_add_subsection(section, subsection)
579 CALL section_release(subsection)
580
581! The donor state subsection
582
583 CALL section_create(subsection, __location__, name="DONOR_STATES", &
584 description="Specifications for the donor states from which core "// &
585 "electrons are excited", &
586 n_keywords=6, &
587 n_subsections=0, &
588 repeats=.false.)
589
590 CALL keyword_create(keyword, __location__, name="DEFINE_EXCITED", &
591 description="Whether the atoms to be excited should be defined by "// &
592 "a list of atom indices or by a list of atom kinds.", &
593 usage="DEFINE_EXCITED {string}", &
594 default_i_val=xas_tdp_by_index, &
595 enum_c_vals=s2a("BY_INDEX", "BY_KIND"), &
596 enum_i_vals=(/xas_tdp_by_index, xas_tdp_by_kind/), &
597 enum_desc=s2a("Excited atoms are defined by a list of indices", &
598 "Excited atoms are defined by a list of atomic kinds"))
599 CALL section_add_keyword(subsection, keyword)
600 CALL keyword_release(keyword)
601
602 CALL keyword_create(keyword, __location__, name="ATOM_LIST", &
603 variants=(/"AT_LIST"/), &
604 description="Indices of the atoms to be excited. "// &
605 "Keyword only taken into account if DEFINE_EXCITED = BY_INDEX", &
606 usage="ATOM_LIST {integer} {integer} .. {integer} ", &
607 n_var=-1, type_of_var=integer_t, repeats=.false.)
608 CALL section_add_keyword(subsection, keyword)
609 CALL keyword_release(keyword)
610
611 CALL keyword_create(keyword, __location__, name="KIND_LIST", &
612 description="Kind of atoms to be excited. "// &
613 "All atoms of the specified kinds are considered. "// &
614 "Keyword only taken into account if DEFINE_EXCITED = BY_KIND", &
615 usage="KIND_LIST {string} {string} .. {string} ", &
616 n_var=-1, type_of_var=char_t, repeats=.false.)
617 CALL section_add_keyword(subsection, keyword)
618 CALL keyword_release(keyword)
619
620 CALL keyword_create(keyword, __location__, name="STATE_TYPES", &
621 variants=(/"TYPES"/), &
622 description="Types of orbitals that are excited, for each atom/kind, "// &
623 "in order to do LR-TDDFT driven xas spectra calculation. "// &
624 "This keyword MUST have the same number of entries as the relevant "// &
625 "KIND_LIST or ATOM_LIST. The order of the specified state types must "// &
626 "correspond to the order of the relevant kinds/indices. "// &
627 "This keyword can be repeated, useful when multiple orbital types "// &
628 "should be excited for specific kinds/atoms.", &
629 n_var=-1, default_i_val=xas_not_excited, repeats=.true., &
630 usage="STATE_TYPES {string} {string} .. {string}", &
631 enum_c_vals=s2a("1S", "2S", "2P", "NE"), &
632 enum_desc=s2a("1s orbital", "2s orbital", "2p orbitals", "not excited"), &
633 enum_i_vals=(/xas_1s_type, xas_2s_type, xas_2p_type, xas_not_excited/))
634 CALL section_add_keyword(subsection, keyword)
635 CALL keyword_release(keyword)
636
637 CALL keyword_create(keyword, __location__, name="N_SEARCH", &
638 description="Number of MOs (per spin) to search to find specified donor core "// &
639 "orbitals, starting from the lowest in energy and upward. By default, "// &
640 "all HOMOs are searched. If the LOCALIZE keyword is used, "// &
641 "then all searched states are first localized.", &
642 usage="N_SEARCH {integer}", &
643 default_i_val=-1)
644 CALL section_add_keyword(subsection, keyword)
645 CALL keyword_release(keyword)
646
647 CALL keyword_create(keyword, __location__, name="LOCALIZE", &
648 variants=s2a("LOC", "DO_LOC"), &
649 description="Whether the N_SEARCH potential donor states should be "// &
650 "actively localized. Necessary in case of excited atoms "// &
651 "equivalent under symmetry or GW2X correction.", &
652 usage="LOCALIZE {logical}", &
653 default_l_val=.false., &
654 lone_keyword_l_val=.true.)
655 CALL section_add_keyword(subsection, keyword)
656 CALL keyword_release(keyword)
657
658 CALL section_add_subsection(section, subsection)
659 CALL section_release(subsection)
660! End of the donor states subsection
661
662! The OT solver subsection
663 CALL section_create(subsection, __location__, name="OT_SOLVER", &
664 description="Specifications for the iterative OT solver. Note: only "// &
665 "available within the Tamm-Dancoff approximation. Recommanded if excitations "// &
666 "from multiple donor states take place.", &
667 n_keywords=4, &
668 n_subsections=0, &
669 repeats=.false.)
670
671 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
672 description="Enables the usage of the OT iterator solver", &
673 usage="&OT_SOLVER {logical}", &
674 default_l_val=.false., &
675 lone_keyword_l_val=.true.)
676 CALL section_add_keyword(subsection, keyword)
677 CALL keyword_release(keyword)
678
679 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
680 description="Maximum number of iterations allowed for the OT solver", &
681 usage="MAX_ITER {integer}", &
682 default_i_val=50)
683 CALL section_add_keyword(subsection, keyword)
684 CALL keyword_release(keyword)
685
686 CALL keyword_create(keyword, __location__, name="EPS_ITER", &
687 description="Convergence threshold for the OT solver", &
688 usage="EPS_ITER {double}", &
689 default_r_val=1.0e-4_dp)
690 CALL section_add_keyword(subsection, keyword)
691 CALL keyword_release(keyword)
692
693 CALL keyword_create(keyword, __location__, name="MINIMIZER", &
694 description="Minimizer to be used with the OT solver", &
695 usage="MINIMIZER DIIS", &
696 default_i_val=ot_mini_diis, &
697 enum_c_vals=s2a("CG", "DIIS"), &
698 enum_desc=s2a("Conjugated gradient: safer", &
699 "Direct inversion of the iterative subspace: faster"), &
700 enum_i_vals=(/ot_mini_cg, ot_mini_diis/))
701 CALL section_add_keyword(subsection, keyword)
702 CALL keyword_release(keyword)
703
704 CALL section_add_subsection(section, subsection)
705 CALL section_release(subsection)
706! End of the OT solver subsection
707
708 CALL keyword_create(keyword, __location__, name="SPIN_ORBIT_COUPLING", &
709 variants=(/"SOC"/), &
710 description="Whether spin-orbit coupling should be added. "// &
711 "Note: only applies for spin-restricted calculations with "// &
712 "singlet and triplet excitations OR spin-unrestricted "// &
713 "calculations with both spin-conserving and spin-flip.", &
714 usage="SOC {logical}", &
715 default_l_val=.false., &
716 lone_keyword_l_val=.true.)
717 CALL section_add_keyword(section, keyword)
718 CALL keyword_release(keyword)
719
720 CALL keyword_create(keyword, __location__, name="TAMM_DANCOFF", &
721 variants=(/"TDA"/), &
722 description="Whether the Tamm-Dancoff approximation should be used.", &
723 usage="TAMM_DANCOFF {logical}", &
724 default_l_val=.true., &
725 lone_keyword_l_val=.true.)
726 CALL section_add_keyword(section, keyword)
727 CALL keyword_release(keyword)
728
729 CALL keyword_create(keyword, __location__, name="GRID", &
730 variants=(/"ATOMIC_GRID"/), &
731 description="Specification of the atomic angular and radial grids for "// &
732 "a given atomic kind. This keyword can/should be repeated "// &
733 "for each excited kind. The default grid dimensions are "// &
734 "those set for the GAPW ground state calculation. These "// &
735 "grids are used for the xc-kernel integration. "// &
736 "Usage: GRID < KIND > < LEBEDEV_GRID > < RADIAL_GRID >", &
737 usage="GRID {string} {integer} {integer}", &
738 n_var=3, type_of_var=char_t, repeats=.true.)
739 CALL section_add_keyword(section, keyword)
740 CALL keyword_release(keyword)
741
742 CALL keyword_create(keyword, __location__, name="N_EXCITED", &
743 variants=(/"N_ROOTS"/), &
744 description="The number of excited states to compute per donor "// &
745 "molecular orbital. (e.g. if 2p excitations, "// &
746 "3*N_EXCITED excited states are considered). "// &
747 "If N_EXCITED is set to -1, all excitations are considered", &
748 usage="N_EXCITED {integer}", &
749 default_i_val=-1)
750 CALL section_add_keyword(section, keyword)
751 CALL keyword_release(keyword)
752
753 CALL keyword_create(keyword, __location__, name="ENERGY_RANGE", &
754 variants=s2a("E_RANGE"), &
755 description="The energy range in eV for which excitations are considered. "// &
756 "Only excitated states within the range of: first excitation "// &
757 "energy + ENERGY_RANGE are kept. If ENERGY_RANGE "// &
758 "and N_EXCITED are specified, the former has priority. "// &
759 "Negative values are ignored and N_EXCITED takes over.", &
760 usage="ENERGY_RANGE {real}", &
761 default_r_val=-1.0_dp)
762 CALL section_add_keyword(section, keyword)
763 CALL keyword_release(keyword)
764
765! The KERNEL subsection
766 CALL section_create(subsection, __location__, name="KERNEL", &
767 description="Defines how the kernel is built in terms of functionals.", &
768 n_keywords=1, &
769 n_subsections=1, &
770 repeats=.false.)
771
772 CALL keyword_create(keyword, __location__, name="RI_REGION", &
773 variants=(/"RI_RADIUS"/), &
774 description="The region defined by a sphere of the given radius around "// &
775 "the excited atom defining which RI_XAS basis elements are "// &
776 "considered for the RI projection of the density. Each basis "// &
777 "element which center is in this region is taken. The density "// &
778 "for a given excited atom is expressed as : "// &
779 "sum_ijkl P_ij (ijk) S_kl^-1 xi_l, where P_ij is the density "// &
780 "matrix, i,j span the orbital basis and k,l the RI_XAS basis "// &
781 "in the region. The larger the radius, the more basis "// &
782 "functions to expand the density. However, it is assumed "// &
783 "that it is a small number and the code does not scale well "// &
784 "as the number of RI basis elements gets too large. "// &
785 "Expressed in Angstrom. If the radius is set to 0.0, only "// &
786 "the RI basis elements centered on the excited atom are used.", &
787 usage="RI_REGION {real}", &
788 default_r_val=0.0_dp)
789 CALL section_add_keyword(subsection, keyword)
790 CALL keyword_release(keyword)
791
792! The XC_FUNCTIONAL subsubsection
793 CALL create_xc_fun_section(subsubsection)
794 CALL section_add_subsection(subsection, subsubsection)
795 CALL section_release(subsubsection)
796
797! The EXACT_EXCHANGE subsubsection
798 CALL section_create(subsubsection, __location__, name="EXACT_EXCHANGE", &
799 description="Whether exact-exchange should be added to the kernel and "// &
800 "if so, with which fraction and operator.", &
801 n_keywords=7, &
802 n_subsections=1, &
803 repeats=.false.)
804
805 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
806 description="Enables the addition of exact exchange to the kernel.", &
807 usage="&EXACT_EXCHANGE {logical}", &
808 default_l_val=.false., &
809 lone_keyword_l_val=.true.)
810 CALL section_add_keyword(subsubsection, keyword)
811 CALL keyword_release(keyword)
812
813 CALL keyword_create(keyword, __location__, name="POTENTIAL_TYPE", &
814 variants=s2a("OP", "OPERATOR", "POTENTIAL"), &
815 description="The type of operator used for exact exchange. The standard "// &
816 "Coulomb operator cannot be used in periodic systems.", &
817 usage="OPERATOR {string}", &
818 repeats=.false., &
819 default_i_val=do_potential_coulomb, &
820 enum_c_vals=s2a("COULOMB", "TRUNCATED", "SHORTRANGE"), &
821 enum_desc=s2a("Standard Coulomb operator: 1/r", &
822 "Truncated Coulomb operator: 1/r if r < R_c, 0 otherwise ", &
823 "Short range: erfc(omega*r)/r"), &
824 enum_i_vals=(/do_potential_coulomb, do_potential_truncated, &
825 do_potential_short/))
826 CALL section_add_keyword(subsubsection, keyword)
827 CALL keyword_release(keyword)
828
829 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS", &
830 variants=s2a("R_C", "RC", "RANGE"), &
831 description="The cutoff radius (in Angstrom) for the truncated Coulomb operator.", &
832 usage="CUTOFF_RADIUS {double}", &
833 default_r_val=0.0_dp, &
834 repeats=.false.)
835 CALL section_add_keyword(subsubsection, keyword)
836 CALL keyword_release(keyword)
837
838 CALL keyword_create(keyword, __location__, name="T_C_G_DATA", &
839 description="Location of the file t_c_g.dat that contains the data for the "// &
840 "evaluation of the truncated gamma function ", &
841 usage="T_C_G_DATA {string}", &
842 default_c_val="t_c_g.dat")
843 CALL section_add_keyword(subsubsection, keyword)
844 CALL keyword_release(keyword)
845
846 CALL keyword_create(keyword, __location__, name="OMEGA", &
847 description="The range parameter for the short range operator (in 1/a0).", &
848 usage="OMEGA {double}", &
849 default_r_val=0.0_dp, &
850 repeats=.false.)
851 CALL section_add_keyword(subsubsection, keyword)
852 CALL keyword_release(keyword)
853
854 CALL keyword_create(keyword, __location__, name="EPS_RANGE", &
855 description="The threshold to determine the effective range of the short range "// &
856 "operator: erfc(omega*eff_range)/eff_range = EPS_RANGE", &
857 usage="EPS_RANGE = {double}", &
858 default_r_val=1.0e-6_dp, &
859 repeats=.false.)
860 CALL section_add_keyword(subsubsection, keyword)
861 CALL keyword_release(keyword)
862
863 CALL keyword_create(keyword, __location__, name="EPS_SCREENING", &
864 variants=s2a("EPS_SCREEN"), &
865 description="A threshold to determine which primitive 3-center integrals "// &
866 "are kept for contraction, as the latter operation can be "// &
867 "expensive (especially for large basis sets ). "// &
868 "If |(ab|c)| < EPS_SCREENNING, it is discarded.", &
869 default_r_val=1.0e-8_dp, &
870 repeats=.false.)
871 CALL section_add_keyword(subsubsection, keyword)
872 CALL keyword_release(keyword)
873
874 CALL keyword_create(keyword, __location__, name="SCALE", &
875 variants=s2a("FRACTION"), &
876 description="Scaling of the exact exchange contribution.", &
877 default_r_val=1.0_dp)
878 CALL section_add_keyword(subsubsection, keyword)
879 CALL keyword_release(keyword)
880
881 !The RI metric subsection
882 CALL section_create(subsubsubsection, __location__, name="RI_METRIC", &
883 description="This subsection allows for the definition of an exchange "// &
884 "RI metric that is different from the main exchange potential. "// &
885 "By default (i.e. if this subsection is ignored), the "// &
886 "exchange kernel is computed in the V approximation: "// &
887 "(ab|ij) = (ab|P) V^-1 (Q|ij), where V = (P|Q). With a RI "// &
888 "metric, we have a 2 step RI involving the metric potential "// &
889 "for the 3-center integrals: "// &
890 "(ab|ij) = (ab!P) (P!Q)^-1 (Q|R) (R!S)^-1 (S!ij), where | "// &
891 "stands for the exchange potential and ! for the metric "// &
892 "potential. This allows for drastic screening of the "// &
893 "3-center integrals by selecting shorter range metric.", &
894 n_keywords=5, &
895 n_subsections=0, &
896 repeats=.false.)
897
898 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
899 description="Enables the use of a RI metric.", &
900 usage="&EXACT_EXCHANGE {logical}", &
901 default_l_val=.false., &
902 lone_keyword_l_val=.true.)
903 CALL section_add_keyword(subsubsubsection, keyword)
904 CALL keyword_release(keyword)
905
906 CALL keyword_create(keyword, __location__, name="POTENTIAL_TYPE", &
907 variants=s2a("OP", "OPERATOR", "POTENTIAL"), &
908 description="The type of operator used for the metric.", &
909 usage="OPERATOR {string}", &
910 repeats=.false., &
911 default_i_val=do_potential_id, &
912 enum_c_vals=s2a("OVERLAP", "TRUNCATED", "SHORTRANGE"), &
913 enum_desc=s2a("Overlap operator (=identity)", &
914 "Truncated Coulomb operator: 1/r if r < R_c, 0 otherwise ", &
915 "Short range: erfc(omega*r)/r"), &
916 enum_i_vals=(/do_potential_id, do_potential_truncated, &
917 do_potential_short/))
918 CALL section_add_keyword(subsubsubsection, keyword)
919 CALL keyword_release(keyword)
920
921 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS", &
922 variants=s2a("R_C", "RC", "RANGE"), &
923 description="The cutoff radius (in Angstrom) for the truncated Coulomb operator.", &
924 usage="CUTOFF_RADIUS {double}", &
925 default_r_val=0.0_dp, &
926 repeats=.false.)
927 CALL section_add_keyword(subsubsubsection, keyword)
928 CALL keyword_release(keyword)
929
930 CALL keyword_create(keyword, __location__, name="T_C_G_DATA", &
931 description="Location of the file t_c_g.dat that contains the data for the "// &
932 "evaluation of the truncated gamma function ", &
933 usage="T_C_G_DATA {string}", &
934 default_c_val="t_c_g.dat")
935 CALL section_add_keyword(subsubsubsection, keyword)
936 CALL keyword_release(keyword)
937
938 CALL keyword_create(keyword, __location__, name="OMEGA", &
939 description="The range parameter for the short range operator (in 1/a0).", &
940 usage="OMEGA {double}", &
941 default_r_val=0.0_dp, &
942 repeats=.false.)
943 CALL section_add_keyword(subsubsubsection, keyword)
944 CALL keyword_release(keyword)
945
946 CALL section_add_subsection(subsubsection, subsubsubsection)
947 CALL section_release(subsubsubsection)
948
949 CALL section_add_subsection(subsection, subsubsection)
950 CALL section_release(subsubsection)
951
952 CALL section_add_subsection(section, subsection)
953 CALL section_release(subsection)
954! End of Kernel subsection
955
956 CALL section_create(subsection, __location__, "PRINT", "Controls the printing of information during "// &
957 "XAS TDP calculations", repeats=.false.)
958
959 CALL cp_print_key_section_create(print_key, __location__, name="SPECTRUM", &
960 description="Controles the dumping of the XAS TDP spectrum in output files", &
961 print_level=low_print_level, filename="", common_iter_levels=3)
962 CALL section_add_subsection(subsection, print_key)
963 CALL section_release(print_key)
964
965 CALL cp_print_key_section_create(print_key, __location__, name="RESTART_WFN", &
966 description="Controles the dumping of a MO restart file for a given "// &
967 "excited state index. Only for K-edge RKS calculations. "// &
968 "Can be repeated to get multiple *.wfn files at once.", &
969 print_level=debug_print_level, filename="", common_iter_levels=1)
970 CALL keyword_create(keyword, __location__, name="EXCITED_STATE_INDEX", variants=(/"INDEX"/), &
971 description="The index of the excited state that should be dumped", &
972 usage="INDEX {int}", default_i_val=1, repeats=.true.)
973 CALL section_add_keyword(print_key, keyword)
974 CALL keyword_release(keyword)
975
976 CALL section_add_subsection(subsection, print_key)
977 CALL section_release(print_key)
978
979 CALL create_pdos_section(print_key)
980 CALL section_add_subsection(subsection, print_key)
981 CALL section_release(print_key)
982
983 CALL cp_print_key_section_create(print_key, __location__, "CUBES", &
984 description="Controls the printing of the linear-response orbitals "// &
985 "as *.cube files.", &
986 print_level=high_print_level, common_iter_levels=1, &
987 add_last=add_last_numeric, filename="")
988
989 CALL keyword_create(keyword, __location__, name="STRIDE", &
990 description="The stride (X,Y,Z) used to write the cube file "// &
991 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
992 " 1 number valid for all components.", &
993 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
994 CALL section_add_keyword(print_key, keyword)
995 CALL keyword_release(keyword)
996
997 CALL keyword_create(keyword, __location__, name="CUBES_LU_BOUNDS", &
998 variants=(/"CUBES_LU"/), &
999 description="The lower and upper index of the excited states to be printed as cube", &
1000 usage="CUBES_LU_BOUNDS integer integer", &
1001 n_var=2, default_i_vals=(/1, 0/), type_of_var=integer_t)
1002 CALL section_add_keyword(print_key, keyword)
1003 CALL keyword_release(keyword)
1004
1005 CALL keyword_create(keyword, __location__, name="CUBES_LIST", &
1006 description="Indexes of the excited states to be printed as cube files "// &
1007 "This keyword can be repeated several times "// &
1008 "(useful if you have to specify many indexes).", &
1009 usage="CUBES_LIST 1 2", &
1010 n_var=-1, type_of_var=integer_t, repeats=.true.)
1011 CALL section_add_keyword(print_key, keyword)
1012 CALL keyword_release(keyword)
1013
1014 CALL keyword_create(keyword, __location__, name="APPEND", &
1015 description="append the cube files when they already exist", &
1016 default_l_val=.false., lone_keyword_l_val=.true.)
1017 CALL section_add_keyword(print_key, keyword)
1018 CALL keyword_release(keyword)
1019
1020 CALL section_add_subsection(subsection, print_key)
1021 CALL section_release(print_key)
1022
1023 CALL cp_print_key_section_create(print_key, __location__, "RESTART", &
1024 description="Controls the dumping of LR-orbitals coefficients "// &
1025 "and corresponding excitation energies such that "// &
1026 "the program can be restarted for PDOS or CUBE "// &
1027 "printing without the heavy computing.", &
1028 print_level=high_print_level, filename="", common_iter_levels=3)
1029 CALL section_add_subsection(subsection, print_key)
1030 CALL section_release(print_key)
1031
1032 CALL section_add_subsection(section, subsection)
1033 CALL section_release(subsection)
1034
1035 END SUBROUTINE create_xas_tdp_section
1036
1037END 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:678
input_constants::xas_4p_type
integer, parameter, public xas_4p_type
Definition input_constants.F:678
input_constants::xas_3s_type
integer, parameter, public xas_3s_type
Definition input_constants.F:678
input_constants::xas_3d_type
integer, parameter, public xas_3d_type
Definition input_constants.F:678
input_constants::xas_not_excited
integer, parameter, public xas_not_excited
Definition input_constants.F:678
input_constants::xas_dscf
integer, parameter, public xas_dscf
Definition input_constants.F:670
input_constants::tddfpt_singlet
integer, parameter, public tddfpt_singlet
Definition input_constants.F:577
input_constants::xas_none
integer, parameter, public xas_none
Definition input_constants.F:670
input_constants::xas_4s_type
integer, parameter, public xas_4s_type
Definition input_constants.F:678
input_constants::xas_tp_xhh
integer, parameter, public xas_tp_xhh
Definition input_constants.F:670
input_constants::xas_2p_type
integer, parameter, public xas_2p_type
Definition input_constants.F:678
input_constants::ot_mini_cg
integer, parameter, public ot_mini_cg
Definition input_constants.F:510
input_constants::xas_dip_len
integer, parameter, public xas_dip_len
Definition input_constants.F:689
input_constants::xas_dip_vel
integer, parameter, public xas_dip_vel
Definition input_constants.F:689
input_constants::tddfpt_triplet
integer, parameter, public tddfpt_triplet
Definition input_constants.F:577
input_constants::ot_mini_diis
integer, parameter, public ot_mini_diis
Definition input_constants.F:510
input_constants::xas_2s_type
integer, parameter, public xas_2s_type
Definition input_constants.F:678
input_constants::xas_tp_xfh
integer, parameter, public xas_tp_xfh
Definition input_constants.F:670
input_constants::tddfpt_spin_flip
integer, parameter, public tddfpt_spin_flip
Definition input_constants.F:577
input_constants::xas_tdp_by_kind
integer, parameter, public xas_tdp_by_kind
Definition input_constants.F:695
input_constants::xas_3p_type
integer, parameter, public xas_3p_type
Definition input_constants.F:678
input_constants::xas_tp_fh
integer, parameter, public xas_tp_fh
Definition input_constants.F:670
input_constants::xas_tp_flex
integer, parameter, public xas_tp_flex
Definition input_constants.F:670
input_constants::xas_4f_type
integer, parameter, public xas_4f_type
Definition input_constants.F:678
input_constants::do_potential_truncated
integer, parameter, public do_potential_truncated
Definition input_constants.F:808
input_constants::do_potential_id
integer, parameter, public do_potential_id
Definition input_constants.F:808
input_constants::xas_4d_type
integer, parameter, public xas_4d_type
Definition input_constants.F:678
input_constants::xas_tdp_by_index
integer, parameter, public xas_tdp_by_index
Definition input_constants.F:695
input_constants::do_potential_coulomb
integer, parameter, public do_potential_coulomb
Definition input_constants.F:808
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:153
input_constants::xas_tp_hh
integer, parameter, public xas_tp_hh
Definition input_constants.F:670
input_constants::do_potential_short
integer, parameter, public do_potential_short
Definition input_constants.F:808
input_constants::tddfpt_spin_cons
integer, parameter, public tddfpt_spin_cons
Definition input_constants.F:577
input_constants::xes_tp_val
integer, parameter, public xes_tp_val
Definition input_constants.F:670
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:344
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::create_pdos_section
subroutine, public create_pdos_section(print_key)
...
Definition input_cp2k_print_dft.F:2214
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:85
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:67
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:373
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:74
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