Line data Source code
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 : ! **************************************************************************************************
15 : MODULE 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 :
58 : CONTAINS
59 :
60 : ! **************************************************************************************************
61 : !> \brief Create the XAS-specific PDOS print section.
62 : !> \param print_key the PDOS print section
63 : ! **************************************************************************************************
64 30818 : 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 30818 : print_level=debug_print_level, common_iter_levels=1, filename="")
71 30818 : CALL add_dos_keywords(print_key, xas_mode=.TRUE.)
72 :
73 30818 : 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 10278 : 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 10278 : 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 20556 : citations=[Iannuzzi2007])
94 :
95 10278 : 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 10278 : lone_keyword_l_val=.TRUE.)
102 10278 : CALL section_add_keyword(section, keyword)
103 10278 : 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 20556 : xas_tp_xfh, xas_dscf, xas_tp_flex])
120 10278 : CALL section_add_keyword(section, keyword)
121 10278 : 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 10278 : default_r_val=0.5_dp)
127 10278 : CALL section_add_keyword(section, keyword)
128 10278 : 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 10278 : default_r_val=-1._dp)
136 10278 : CALL section_add_keyword(section, keyword)
137 10278 : 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 10278 : default_r_val=1._dp)
144 10278 : CALL section_add_keyword(section, keyword)
145 10278 : 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 10278 : lone_keyword_l_val=.TRUE.)
153 10278 : CALL section_add_keyword(section, keyword)
154 10278 : 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 ⟨ i | e r | j ⟩", &
164 : "Velocity form ⟨ i | d/dr | j ⟩"), &
165 20556 : enum_i_vals=[xas_dip_len, xas_dip_vel])
166 10278 : CALL section_add_keyword(section, keyword)
167 10278 : CALL keyword_release(keyword)
168 :
169 : ! replace the specialized keyword with standard scf section
170 : ! scf_env is added to xas_env
171 :
172 10278 : NULLIFY (subsection)
173 10278 : CALL create_scf_section(subsection)
174 10278 : CALL section_add_subsection(section, subsection)
175 10278 : 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 20556 : xas_4s_type, xas_4p_type, xas_4d_type, xas_4f_type])
187 10278 : CALL section_add_keyword(section, keyword)
188 10278 : 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 10278 : default_i_val=-1)
194 10278 : CALL section_add_keyword(section, keyword)
195 10278 : 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 10278 : default_i_val=1)
201 10278 : CALL section_add_keyword(section, keyword)
202 10278 : 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 20556 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
211 10278 : CALL section_add_keyword(section, keyword)
212 10278 : 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 10278 : usage="OVERLAP_THRESHOLD 8.e-1", default_r_val=1.0_dp)
218 10278 : CALL section_add_keyword(section, keyword)
219 10278 : 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 20556 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
228 10278 : CALL section_add_keyword(section, keyword)
229 10278 : 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 10278 : usage="ADDED_MOS {integer}", default_i_val=-1)
234 10278 : CALL section_add_keyword(section, keyword)
235 10278 : 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 10278 : usage="MAX_ITER_ADDED 100", default_i_val=2999)
240 10278 : CALL section_add_keyword(section, keyword)
241 10278 : CALL keyword_release(keyword)
242 :
243 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ADDED", &
244 : description="target accuracy incalculation of the added orbitals", &
245 10278 : usage="EPS_ADDED 1.e-6", default_r_val=1.0e-5_dp)
246 10278 : CALL section_add_keyword(section, keyword)
247 10278 : 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 10278 : usage="NGAUSS {integer}", default_i_val=3)
253 10278 : CALL section_add_keyword(section, keyword)
254 10278 : 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 10278 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
260 10278 : CALL section_add_keyword(section, keyword)
261 10278 : 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 20556 : type_of_var=lchar_t)
269 10278 : CALL section_add_keyword(section, keyword)
270 10278 : CALL keyword_release(keyword)
271 :
272 10278 : CALL create_localize_section(subsection)
273 10278 : CALL section_add_subsection(section, subsection)
274 10278 : 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 10278 : repeats=.FALSE.)
279 :
280 : ! Add printing of wannier infos
281 10278 : 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 10278 : 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 10278 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
290 10278 : CALL section_add_keyword(print_key, keyword)
291 10278 : CALL keyword_release(keyword)
292 10278 : CALL section_add_subsection(subsection, print_key)
293 10278 : 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 10278 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
298 10278 : CALL section_add_subsection(subsection, print_key)
299 10278 : 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 10278 : print_level=low_print_level, common_iter_levels=3, filename="")
304 10278 : CALL section_add_subsection(subsection, print_key)
305 10278 : 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 10278 : print_level=low_print_level, common_iter_levels=3, filename="")
311 10278 : CALL section_add_subsection(subsection, print_key)
312 10278 : CALL section_release(print_key)
313 :
314 10278 : CALL create_xas_pdos_section(print_key)
315 10278 : CALL section_add_subsection(subsection, print_key)
316 10278 : 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 10278 : add_last=add_last_numeric, each_iter_values=[3], filename="")
326 10278 : CALL section_add_subsection(subsection, print_key)
327 10278 : 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 10278 : add_last=add_last_numeric, each_iter_values=[3], filename="")
335 10278 : CALL section_add_subsection(subsection, print_key)
336 10278 : 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 10278 : 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 10278 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
346 10278 : CALL section_add_keyword(print_key, keyword)
347 10278 : 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 20556 : n_var=2, default_i_vals=[0, -2], type_of_var=integer_t)
354 10278 : CALL section_add_keyword(print_key, keyword)
355 10278 : 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 10278 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
363 10278 : CALL section_add_keyword(print_key, keyword)
364 10278 : CALL keyword_release(keyword)
365 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
366 : description="append the cube files when they already exist", &
367 10278 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
368 10278 : CALL section_add_keyword(print_key, keyword)
369 10278 : CALL keyword_release(keyword)
370 :
371 10278 : CALL section_add_subsection(subsection, print_key)
372 10278 : CALL section_release(print_key)
373 :
374 10278 : CALL section_add_subsection(section, subsection)
375 10278 : CALL section_release(subsection)
376 :
377 10278 : 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 20540 : 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 20540 : NULLIFY (keyword, print_key, subsection, subsubsection, subsubsubsection)
394 :
395 20540 : 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 20540 : n_keywords=19, n_subsections=4, repeats=.FALSE.)
401 :
402 20540 : 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 20540 : lone_keyword_l_val=.TRUE.)
410 20540 : CALL section_add_keyword(section, keyword)
411 20540 : 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 20540 : repeats=.FALSE.)
422 20540 : CALL section_add_keyword(section, keyword)
423 20540 : 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 20540 : type_of_var=char_t, n_var=-1)
434 20540 : CALL section_add_keyword(section, keyword)
435 20540 : 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 41080 : enum_i_vals=[tddfpt_singlet, tddfpt_triplet, tddfpt_spin_cons, tddfpt_spin_flip])
454 20540 : CALL section_add_keyword(section, keyword)
455 20540 : 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 20540 : type_of_var=real_t)
467 20540 : CALL section_add_keyword(section, keyword)
468 20540 : 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 20540 : default_r_val=1.0E-10_dp)
476 20540 : CALL section_add_keyword(section, keyword)
477 20540 : 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 ⟨ 0 | e r | n ⟩", &
487 : "Velocity form ⟨ 0 | d/dr | n ⟩"), &
488 41080 : enum_i_vals=[xas_dip_len, xas_dip_vel])
489 20540 : CALL section_add_keyword(section, keyword)
490 20540 : 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 20540 : lone_keyword_l_val=.TRUE.)
500 20540 : CALL section_add_keyword(section, keyword)
501 20540 : 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 20540 : lone_keyword_l_val=.TRUE.)
510 20540 : CALL section_add_keyword(section, keyword)
511 20540 : 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 20540 : lone_keyword_l_val=.TRUE.)
520 20540 : CALL section_add_keyword(section, keyword)
521 20540 : 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 41080 : 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 20540 : lone_keyword_l_val=.TRUE.)
539 20540 : CALL section_add_keyword(subsection, keyword)
540 20540 : 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 20540 : lone_keyword_l_val=.TRUE.)
549 20540 : CALL section_add_keyword(subsection, keyword)
550 20540 : 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 20540 : default_i_val=64)
557 20540 : CALL section_add_keyword(subsection, keyword)
558 20540 : CALL keyword_release(keyword)
559 :
560 : CALL keyword_create(keyword, __LOCATION__, name="EPS_GW2X", &
561 : description="Convergence threshold for GW2X iterations (in eV)", &
562 20540 : default_r_val=1.E-2_dp)
563 20540 : CALL section_add_keyword(subsection, keyword)
564 20540 : 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 20540 : default_r_val=1.0_dp)
569 20540 : CALL section_add_keyword(subsection, keyword)
570 20540 : 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 20540 : default_r_val=1.0_dp)
575 20540 : CALL section_add_keyword(subsection, keyword)
576 20540 : CALL keyword_release(keyword)
577 :
578 : CALL keyword_create(keyword, __LOCATION__, name="MAX_GW2X_ITER", &
579 : description="Maximum number of iterations for GW2X", &
580 20540 : default_i_val=10)
581 20540 : CALL section_add_keyword(subsection, keyword)
582 20540 : 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 41080 : default_l_val=.TRUE.)
589 20540 : CALL section_add_keyword(subsection, keyword)
590 20540 : CALL keyword_release(keyword)
591 :
592 20540 : CALL section_add_subsection(section, subsection)
593 20540 : 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 20540 : 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 20540 : "Excited atoms are defined by a list of atomic kinds"))
613 20540 : CALL section_add_keyword(subsection, keyword)
614 20540 : 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 41080 : n_var=-1, type_of_var=integer_t, repeats=.FALSE.)
622 20540 : CALL section_add_keyword(subsection, keyword)
623 20540 : 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 20540 : n_var=-1, type_of_var=char_t, repeats=.FALSE.)
631 20540 : CALL section_add_keyword(subsection, keyword)
632 20540 : 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 41080 : enum_i_vals=[xas_1s_type, xas_2s_type, xas_2p_type, xas_not_excited])
648 20540 : CALL section_add_keyword(subsection, keyword)
649 20540 : 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 20540 : default_i_val=-1)
658 20540 : CALL section_add_keyword(subsection, keyword)
659 20540 : 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 20540 : lone_keyword_l_val=.TRUE.)
669 20540 : CALL section_add_keyword(subsection, keyword)
670 20540 : CALL keyword_release(keyword)
671 :
672 20540 : CALL section_add_subsection(section, subsection)
673 20540 : 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 20540 : 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 20540 : lone_keyword_l_val=.TRUE.)
690 20540 : CALL section_add_keyword(subsection, keyword)
691 20540 : 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 20540 : default_i_val=50)
697 20540 : CALL section_add_keyword(subsection, keyword)
698 20540 : 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 20540 : default_r_val=1.0E-4_dp)
704 20540 : CALL section_add_keyword(subsection, keyword)
705 20540 : 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 20540 : enum_i_vals=[ot_mini_cg, ot_mini_diis])
715 20540 : CALL section_add_keyword(subsection, keyword)
716 20540 : CALL keyword_release(keyword)
717 :
718 20540 : CALL section_add_subsection(section, subsection)
719 20540 : 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 41080 : lone_keyword_l_val=.TRUE.)
731 20540 : CALL section_add_keyword(section, keyword)
732 20540 : 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 41080 : lone_keyword_l_val=.TRUE.)
740 20540 : CALL section_add_keyword(section, keyword)
741 20540 : 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 41080 : n_var=3, type_of_var=char_t, repeats=.TRUE.)
753 20540 : CALL section_add_keyword(section, keyword)
754 20540 : 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 41080 : default_i_val=-1)
764 20540 : CALL section_add_keyword(section, keyword)
765 20540 : 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 20540 : default_r_val=-1.0_dp)
776 20540 : CALL section_add_keyword(section, keyword)
777 20540 : 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 20540 : 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 41080 : default_r_val=0.0_dp)
803 20540 : CALL section_add_keyword(subsection, keyword)
804 20540 : CALL keyword_release(keyword)
805 :
806 : ! The XC_FUNCTIONAL subsubsection
807 20540 : CALL create_xc_fun_section(subsubsection)
808 20540 : CALL section_add_subsection(subsection, subsubsection)
809 20540 : 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 20540 : 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 20540 : lone_keyword_l_val=.TRUE.)
824 20540 : CALL section_add_keyword(subsubsection, keyword)
825 20540 : 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 20540 : do_potential_short])
840 20540 : CALL section_add_keyword(subsubsection, keyword)
841 20540 : 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 20540 : repeats=.FALSE.)
849 20540 : CALL section_add_keyword(subsubsection, keyword)
850 20540 : 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 20540 : default_c_val="t_c_g.dat")
857 20540 : CALL section_add_keyword(subsubsection, keyword)
858 20540 : 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 20540 : repeats=.FALSE.)
865 20540 : CALL section_add_keyword(subsubsection, keyword)
866 20540 : 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 20540 : repeats=.FALSE.)
874 20540 : CALL section_add_keyword(subsubsection, keyword)
875 20540 : 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 20540 : repeats=.FALSE.)
885 20540 : CALL section_add_keyword(subsubsection, keyword)
886 20540 : 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 20540 : default_r_val=1.0_dp)
892 20540 : CALL section_add_keyword(subsubsection, keyword)
893 20540 : 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 20540 : 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 20540 : lone_keyword_l_val=.TRUE.)
917 20540 : CALL section_add_keyword(subsubsubsection, keyword)
918 20540 : 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 20540 : do_potential_short])
932 20540 : CALL section_add_keyword(subsubsubsection, keyword)
933 20540 : 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 20540 : repeats=.FALSE.)
941 20540 : CALL section_add_keyword(subsubsubsection, keyword)
942 20540 : 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 20540 : default_c_val="t_c_g.dat")
949 20540 : CALL section_add_keyword(subsubsubsection, keyword)
950 20540 : 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 20540 : repeats=.FALSE.)
957 20540 : CALL section_add_keyword(subsubsubsection, keyword)
958 20540 : CALL keyword_release(keyword)
959 :
960 20540 : CALL section_add_subsection(subsubsection, subsubsubsection)
961 20540 : CALL section_release(subsubsubsection)
962 :
963 20540 : CALL section_add_subsection(subsection, subsubsection)
964 20540 : CALL section_release(subsubsection)
965 :
966 20540 : CALL section_add_subsection(section, subsection)
967 20540 : CALL section_release(subsection)
968 : ! End of Kernel subsection
969 :
970 : CALL section_create(subsection, __LOCATION__, "PRINT", "Controls the printing of information during "// &
971 20540 : "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 20540 : print_level=low_print_level, filename="", common_iter_levels=3)
976 20540 : CALL section_add_subsection(subsection, print_key)
977 20540 : 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 20540 : 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 41080 : usage="INDEX {int}", default_i_val=1, repeats=.TRUE.)
987 20540 : CALL section_add_keyword(print_key, keyword)
988 20540 : CALL keyword_release(keyword)
989 :
990 20540 : CALL section_add_subsection(subsection, print_key)
991 20540 : CALL section_release(print_key)
992 :
993 20540 : CALL create_xas_pdos_section(print_key)
994 20540 : CALL section_add_subsection(subsection, print_key)
995 20540 : 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 20540 : 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 20540 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1008 20540 : CALL section_add_keyword(print_key, keyword)
1009 20540 : 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 41080 : n_var=2, default_i_vals=[1, 0], type_of_var=integer_t)
1016 20540 : CALL section_add_keyword(print_key, keyword)
1017 20540 : 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 20540 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1025 20540 : CALL section_add_keyword(print_key, keyword)
1026 20540 : CALL keyword_release(keyword)
1027 :
1028 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1029 : description="append the cube files when they already exist", &
1030 20540 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1031 20540 : CALL section_add_keyword(print_key, keyword)
1032 20540 : CALL keyword_release(keyword)
1033 :
1034 20540 : CALL section_add_subsection(subsection, print_key)
1035 20540 : 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 20540 : print_level=high_print_level, filename="", common_iter_levels=3)
1043 20540 : CALL section_add_subsection(subsection, print_key)
1044 20540 : CALL section_release(print_key)
1045 :
1046 20540 : CALL section_add_subsection(section, subsection)
1047 20540 : CALL section_release(subsection)
1048 :
1049 20540 : END SUBROUTINE create_xas_tdp_section
1050 :
1051 : END MODULE input_cp2k_xas
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