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 dft section of the input
10 : !> \par History
11 : !> 10.2005 moved out of input_cp2k [fawzi]
12 : !> \author fawzi
13 : ! **************************************************************************************************
14 : MODULE input_cp2k_tb
15 : USE bibliography, ONLY: Elstner1998,&
16 : Grimme2017,&
17 : Hu2007,&
18 : Katbashev2025,&
19 : Porezag1995,&
20 : Seifert1996,&
21 : Zhechkov2005
22 : USE cp_units, ONLY: cp_unit_to_cp2k
23 : USE eeq_input, ONLY: create_eeq_control_section
24 : USE input_constants, ONLY: &
25 : dispersion_d2, dispersion_d3, dispersion_d3bj, dispersion_uff, gfn1xtb, gfn2xtb, &
26 : gfn_tblite, ipea1xtb, slater, tblite_cli_born_kernel_auto, tblite_cli_born_kernel_p16, &
27 : tblite_cli_born_kernel_still, tblite_cli_solution_state_bar1mol, &
28 : tblite_cli_solution_state_gsolv, tblite_cli_solution_state_reference, &
29 : tblite_cli_solvation_alpb, tblite_cli_solvation_cpcm, tblite_cli_solvation_gb, &
30 : tblite_cli_solvation_gbe, tblite_cli_solvation_gbsa, tblite_guess_ceh, tblite_guess_eeq, &
31 : tblite_guess_sad, tblite_mixer_damping_default, tblite_mixer_iterations_default, &
32 : tblite_mixer_max_weight_default, tblite_mixer_memory_inherit, &
33 : tblite_mixer_min_weight_default, tblite_mixer_omega0_default, &
34 : tblite_mixer_weight_factor_default, tblite_scc_mixer_auto, tblite_scc_mixer_cp2k, &
35 : tblite_scc_mixer_none, tblite_scc_mixer_tblite, tblite_solver_gvd, tblite_solver_gvr
36 : USE input_cp2k_mm, ONLY: create_GENPOT_section
37 : USE input_keyword_types, ONLY: keyword_create,&
38 : keyword_release,&
39 : keyword_type
40 : USE input_section_types, ONLY: section_add_keyword,&
41 : section_add_subsection,&
42 : section_create,&
43 : section_release,&
44 : section_type
45 : USE input_val_types, ONLY: char_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_tb'
55 :
56 : PUBLIC :: create_dftb_control_section, create_xtb_control_section
57 :
58 : CONTAINS
59 :
60 : ! **************************************************************************************************
61 : !> \brief ...
62 : !> \param section ...
63 : ! **************************************************************************************************
64 10502 : SUBROUTINE create_dftb_control_section(section)
65 : TYPE(section_type), POINTER :: section
66 :
67 : TYPE(keyword_type), POINTER :: keyword
68 : TYPE(section_type), POINTER :: subsection
69 :
70 10502 : CPASSERT(.NOT. ASSOCIATED(section))
71 : CALL section_create(section, __LOCATION__, name="DFTB", &
72 : description="Parameters needed to set up the DFTB methods", &
73 : n_keywords=1, n_subsections=1, repeats=.FALSE., &
74 52510 : citations=[Porezag1995, Seifert1996, Elstner1998, Zhechkov2005])
75 :
76 10502 : NULLIFY (subsection)
77 10502 : CALL create_dftb_parameter_section(subsection)
78 10502 : CALL section_add_subsection(section, subsection)
79 10502 : CALL section_release(subsection)
80 :
81 10502 : NULLIFY (subsection)
82 10502 : CALL create_tblite_mixer_section(subsection)
83 10502 : CALL section_add_subsection(section, subsection)
84 10502 : CALL section_release(subsection)
85 :
86 10502 : NULLIFY (keyword)
87 : CALL keyword_create(keyword, __LOCATION__, name="self_consistent", &
88 : description="Use self-consistent method", &
89 : citations=[Elstner1998], &
90 21004 : usage="SELF_CONSISTENT", default_l_val=.TRUE.)
91 10502 : CALL section_add_keyword(section, keyword)
92 10502 : CALL keyword_release(keyword)
93 :
94 : CALL keyword_create(keyword, __LOCATION__, name="orthogonal_basis", &
95 : description="Assume orthogonal basis set", &
96 10502 : usage="ORTHOGONAL_BASIS", default_l_val=.FALSE.)
97 10502 : CALL section_add_keyword(section, keyword)
98 10502 : CALL keyword_release(keyword)
99 :
100 : CALL keyword_create(keyword, __LOCATION__, name="do_ewald", &
101 : description="Deprecated debug override for the DFTB Ewald treatment. "// &
102 : "By default the setting is inferred from SUBSYS/CELL/PERIODIC. "// &
103 : "If set to TRUE, the DFT/POISSON section must use a periodic Poisson solver.", &
104 : usage="DO_EWALD", default_l_val=.FALSE., lone_keyword_l_val=.TRUE., &
105 : deprecation_notice="Use SUBSYS/CELL/PERIODIC to select periodicity. "// &
106 10502 : "DO_EWALD is retained only as a debug override for the DFTB Ewald path.")
107 10502 : CALL section_add_keyword(section, keyword)
108 10502 : CALL keyword_release(keyword)
109 :
110 : CALL keyword_create(keyword, __LOCATION__, name="dispersion", &
111 : description="Use dispersion correction", &
112 : citations=[Zhechkov2005], lone_keyword_l_val=.TRUE., &
113 21004 : usage="DISPERSION", default_l_val=.FALSE.)
114 10502 : CALL section_add_keyword(section, keyword)
115 10502 : CALL keyword_release(keyword)
116 :
117 : CALL keyword_create(keyword, __LOCATION__, name="DIAGONAL_DFTB3", &
118 : description="Use a diagonal version of the 3rd order energy correction (DFTB3) ", &
119 : lone_keyword_l_val=.TRUE., &
120 10502 : usage="DIAGONAL_DFTB3", default_l_val=.FALSE.)
121 10502 : CALL section_add_keyword(section, keyword)
122 10502 : CALL keyword_release(keyword)
123 :
124 : CALL keyword_create(keyword, __LOCATION__, name="HB_SR_GAMMA", &
125 : description="Uses a modified version for the GAMMA within the SCC-DFTB scheme, "// &
126 : "specifically tuned for hydrogen bonds.", &
127 : citations=[Hu2007], lone_keyword_l_val=.TRUE., &
128 21004 : usage="HB_SR_GAMMA", default_l_val=.FALSE.)
129 10502 : CALL section_add_keyword(section, keyword)
130 10502 : CALL keyword_release(keyword)
131 :
132 : CALL keyword_create(keyword, __LOCATION__, name="eps_disp", &
133 : description="Define accuracy of dispersion interaction", &
134 10502 : usage="EPS_DISP", default_r_val=0.0001_dp)
135 10502 : CALL section_add_keyword(section, keyword)
136 10502 : CALL keyword_release(keyword)
137 :
138 : CALL add_tb_scc_mixer_keywords(section, "CP2K-internal DFTB", &
139 10502 : "AUTO keeps the existing CP2K density/SCF mixing path for DFTB.")
140 :
141 10502 : END SUBROUTINE create_dftb_control_section
142 :
143 : ! **************************************************************************************************
144 : !> \brief ...
145 : !> \param section ...
146 : ! **************************************************************************************************
147 10502 : SUBROUTINE create_xtb_control_section(section)
148 : TYPE(section_type), POINTER :: section
149 :
150 : TYPE(keyword_type), POINTER :: keyword
151 : TYPE(section_type), POINTER :: subsection
152 :
153 10502 : CPASSERT(.NOT. ASSOCIATED(section))
154 : CALL section_create(section, __LOCATION__, name="xTB", &
155 : description="Parameters needed to set up the xTB methods", &
156 : n_keywords=1, n_subsections=1, repeats=.FALSE., &
157 21004 : citations=[GRIMME2017])
158 :
159 10502 : NULLIFY (subsection)
160 10502 : CALL create_xtb_parameter_section(subsection)
161 10502 : CALL section_add_subsection(section, subsection)
162 10502 : CALL section_release(subsection)
163 :
164 10502 : CALL create_xtb_nonbonded_section(subsection)
165 10502 : CALL section_add_subsection(section, subsection)
166 10502 : CALL section_release(subsection)
167 :
168 10502 : CALL create_eeq_control_section(subsection)
169 10502 : CALL section_add_subsection(section, subsection)
170 10502 : CALL section_release(subsection)
171 :
172 10502 : CALL create_tblite_mixer_section(subsection)
173 10502 : CALL section_add_subsection(section, subsection)
174 10502 : CALL section_release(subsection)
175 :
176 10502 : CALL create_xtb_tblite_section(subsection)
177 10502 : CALL section_add_subsection(section, subsection)
178 10502 : CALL section_release(subsection)
179 :
180 10502 : NULLIFY (keyword)
181 : CALL keyword_create(keyword, __LOCATION__, name="GFN_TYPE", &
182 : description="Selects the xTB backend. GFN_TYPE 1 uses the CP2K-internal GFN1-xTB "// &
183 : "implementation. GFN_TYPE 0 uses the CP2K-internal GFN0-xTB implementation, which "// &
184 : "has no SCC variables to mix, so XTB/SCC_MIXER AUTO is treated as NONE. "// &
185 : "GFN_TYPE TBLITE uses the tblite backend and requires an XTB/TBLITE "// &
186 : "section, where the actual tblite method is selected.", &
187 : usage="GFN_TYPE (0|1|TBLITE)", &
188 : enum_c_vals=s2a("0", "1", "TBLITE"), &
189 : enum_i_vals=[0, gfn1xtb, gfn_tblite], &
190 : enum_desc=s2a("Use the CP2K-internal GFN0-xTB implementation.", &
191 : "Use the CP2K-internal GFN1-xTB implementation.", &
192 : "Use the CP2K/tblite backend; requires XTB/TBLITE."), &
193 10502 : default_i_val=gfn1xtb)
194 10502 : CALL section_add_keyword(section, keyword)
195 10502 : CALL keyword_release(keyword)
196 :
197 : CALL add_tb_scc_mixer_keywords(section, "xTB", &
198 : "AUTO is treated as NONE for CP2K-internal GFN0-xTB, keeps the CP2K "// &
199 : "charge mixer for CP2K-internal GFN1-xTB, and uses "// &
200 10502 : "tblite's native SCC mixer for XTB/GFN_TYPE TBLITE.")
201 :
202 : CALL keyword_create(keyword, __LOCATION__, name="DO_EWALD", &
203 : description="Deprecated debug override for the xTB Ewald treatment. "// &
204 : "By default the setting is inferred from SUBSYS/CELL/PERIODIC. "// &
205 : "If set to TRUE for CP2K-internal xTB, the DFT/POISSON section must use a periodic "// &
206 : "Poisson solver. For CP2K/tblite, the periodic long-range treatment is performed "// &
207 : "inside tblite.", &
208 : usage="DO_EWALD", default_l_val=.FALSE., lone_keyword_l_val=.TRUE., &
209 : deprecation_notice="Use SUBSYS/CELL/PERIODIC to select periodicity. "// &
210 10502 : "DO_EWALD is retained only as a debug override for the CP2K-internal xTB Ewald path.")
211 10502 : CALL section_add_keyword(section, keyword)
212 10502 : CALL keyword_release(keyword)
213 :
214 : CALL keyword_create(keyword, __LOCATION__, name="STO_NG", &
215 : description="Provides the order of the Slater orbital expansion in GTOs.", &
216 10502 : usage="STO_NG 3", default_i_val=6)
217 10502 : CALL section_add_keyword(section, keyword)
218 10502 : CALL keyword_release(keyword)
219 :
220 : CALL keyword_create(keyword, __LOCATION__, name="HYDROGEN_STO_NG", &
221 : description="Number of GTOs for Hydrogen basis expansion.", &
222 10502 : usage="HYDROGEN_STO_NG 3", default_i_val=4)
223 10502 : CALL section_add_keyword(section, keyword)
224 10502 : CALL keyword_release(keyword)
225 :
226 : CALL keyword_create(keyword, __LOCATION__, name="USE_HALOGEN_CORRECTION", &
227 : description="Use XB interaction term", &
228 10502 : usage="USE_HALOGEN_CORRECTION T", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
229 10502 : CALL section_add_keyword(section, keyword)
230 10502 : CALL keyword_release(keyword)
231 :
232 : CALL keyword_create(keyword, __LOCATION__, name="DO_NONBONDED", &
233 : description="Controls the computation of real-space "// &
234 : "(short-range) nonbonded interactions as correction to xTB.", &
235 10502 : usage="DO_NONBONDED T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
236 10502 : CALL section_add_keyword(section, keyword)
237 10502 : CALL keyword_release(keyword)
238 :
239 : CALL keyword_create(keyword, __LOCATION__, name="VDW_POTENTIAL", &
240 : description="vdW potential to be used: NONE, DFTD3, DFTD4. "// &
241 : "Defaults: DFTD3(gfn1), DFTD4(gfn0, gfn2).", &
242 10502 : usage="VDW_POTENTIAL type", default_c_val="")
243 10502 : CALL section_add_keyword(section, keyword)
244 10502 : CALL keyword_release(keyword)
245 :
246 : CALL keyword_create(keyword, __LOCATION__, name="SPIN_POLARISATION", &
247 : description="Use the spin polarisation Hamiltonian for gfn1/2", &
248 10502 : usage="SPIN_POLARISATION T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
249 10502 : CALL section_add_keyword(section, keyword)
250 10502 : CALL keyword_release(keyword)
251 :
252 : CALL keyword_create(keyword, __LOCATION__, name="COULOMB_INTERACTION", &
253 : description="Use Coulomb interaction terms (electrostatics + TB3); for debug only", &
254 10502 : usage="COULOMB_INTERACTION T", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
255 10502 : CALL section_add_keyword(section, keyword)
256 10502 : CALL keyword_release(keyword)
257 :
258 : CALL keyword_create(keyword, __LOCATION__, name="COULOMB_LR", &
259 : description="Use Coulomb LR (1/r) interaction terms; for debug only", &
260 10502 : usage="COULOMB_LR T", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
261 10502 : CALL section_add_keyword(section, keyword)
262 10502 : CALL keyword_release(keyword)
263 :
264 : CALL keyword_create(keyword, __LOCATION__, name="TB3_INTERACTION", &
265 : description="Use TB3 interaction terms; for debug only", &
266 10502 : usage="TB3_INTERACTION T", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
267 10502 : CALL section_add_keyword(section, keyword)
268 10502 : CALL keyword_release(keyword)
269 :
270 : CALL keyword_create(keyword, __LOCATION__, name="CHECK_ATOMIC_CHARGES", &
271 : description="Stop calculation if atomic charges are outside chemical range.", &
272 10502 : usage="CHECK_ATOMIC_CHARGES T", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
273 10502 : CALL section_add_keyword(section, keyword)
274 10502 : CALL keyword_release(keyword)
275 :
276 : CALL keyword_create(keyword, __LOCATION__, name="VARIATIONAL_DIPOLE", &
277 : description="gfn0-xTB use dipole definition from energy derivative.", &
278 10502 : usage="VARIATIONAL_DIPOLE T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
279 10502 : CALL section_add_keyword(section, keyword)
280 10502 : CALL keyword_release(keyword)
281 :
282 : CALL keyword_create(keyword, __LOCATION__, name="EPS_PAIRPOTENTIAL", &
283 : description="Accuracy for the repulsive pair potential.", &
284 10502 : usage="EPS_PAIRPOTENTIAL 1.0E-8", default_r_val=1.0e-10_dp)
285 10502 : CALL section_add_keyword(section, keyword)
286 10502 : CALL keyword_release(keyword)
287 :
288 : CALL keyword_create(keyword, __LOCATION__, name="EN_SHIFT_TYPE", &
289 : description="Shift function for electronegativity in EEQ method. "// &
290 : "[Select/Molecule/Crystal] Default Select from periodicity.", &
291 : usage="EN_SHIFT_TYPE [Select/Molecule/Crystal]", &
292 10502 : n_var=1, type_of_var=char_t, default_c_val="Molecule")
293 10502 : CALL section_add_keyword(section, keyword)
294 10502 : CALL keyword_release(keyword)
295 :
296 10502 : END SUBROUTINE create_xtb_control_section
297 :
298 : ! **************************************************************************************************
299 : !> \brief ...
300 : !> \param section ...
301 : ! **************************************************************************************************
302 10502 : SUBROUTINE create_dftb_parameter_section(section)
303 :
304 : TYPE(section_type), POINTER :: section
305 :
306 : TYPE(keyword_type), POINTER :: keyword
307 :
308 10502 : CPASSERT(.NOT. ASSOCIATED(section))
309 :
310 : CALL section_create(section, __LOCATION__, name="PARAMETER", &
311 : description="Information on where to find DFTB parameters", &
312 10502 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
313 :
314 10502 : NULLIFY (keyword)
315 : CALL keyword_create(keyword, __LOCATION__, name="SK_FILE", &
316 : description="Define parameter file for atom pair", &
317 : usage="SK_FILE a1 a2 filename", &
318 10502 : n_var=3, type_of_var=char_t, repeats=.TRUE.)
319 10502 : CALL section_add_keyword(section, keyword)
320 10502 : CALL keyword_release(keyword)
321 :
322 : CALL keyword_create(keyword, __LOCATION__, name="PARAM_FILE_PATH", &
323 : description="Specify the directory with the DFTB parameter files. "// &
324 : "Used in combination with the filenames specified in the file "// &
325 : "given in PARAM_FILE_NAME.", usage="PARAM_FILE_PATH pathname", &
326 10502 : n_var=1, type_of_var=char_t, default_c_val="./")
327 10502 : CALL section_add_keyword(section, keyword)
328 10502 : CALL keyword_release(keyword)
329 :
330 : CALL keyword_create(keyword, __LOCATION__, name="PARAM_FILE_NAME", &
331 : description="Specify file that contains the names of "// &
332 : "Slater-Koster tables: A plain text file, each line has the "// &
333 : 'format "ATOM1 ATOM2 filename.spl".', &
334 : usage="PARAM_FILE_NAME filename", &
335 10502 : n_var=1, type_of_var=char_t, default_c_val="")
336 10502 : CALL section_add_keyword(section, keyword)
337 10502 : CALL keyword_release(keyword)
338 :
339 : CALL keyword_create(keyword, __LOCATION__, name="DISPERSION_TYPE", &
340 : description="Use dispersion correction of the specified type."// &
341 : " Dispersion correction has to be switched on in the DFTB section.", &
342 : usage="DISPERSION_TYPE (UFF|D3|D3(BJ)|D2)", &
343 : enum_c_vals=s2a("UFF", "D3", "D3(BJ)", "D2"), &
344 : enum_i_vals=[dispersion_uff, dispersion_d3, dispersion_d3bj, dispersion_d2], &
345 : enum_desc=s2a("Uses the UFF force field for a pair potential dispersion correction.", &
346 : "Uses the Grimme D3 method (simplified) for a pair potential dispersion correction.", &
347 : "Uses the Grimme D3 method (simplified) with Becke-Johnson attenuation.", &
348 : "Uses the Grimme D2 method for pair potential dispersion correction."), &
349 10502 : default_i_val=dispersion_uff)
350 10502 : CALL section_add_keyword(section, keyword)
351 10502 : CALL keyword_release(keyword)
352 :
353 : CALL keyword_create(keyword, __LOCATION__, name="UFF_FORCE_FIELD", &
354 : description="Name of file with UFF parameters that will be used "// &
355 : "for the dispersion correction. Needs to be specified when "// &
356 : "DISPERSION==.TRUE., otherwise cp2k crashes with a Segmentation "// &
357 : "Fault.", usage="UFF_FORCE_FIELD filename", &
358 10502 : n_var=1, type_of_var=char_t, default_c_val="")
359 10502 : CALL section_add_keyword(section, keyword)
360 10502 : CALL keyword_release(keyword)
361 :
362 : CALL keyword_create(keyword, __LOCATION__, name="DISPERSION_PARAMETER_FILE", &
363 : description="Specify file that contains the atomic dispersion "// &
364 : "parameters for the D3 method", &
365 : usage="DISPERSION_PARAMETER_FILE filename", &
366 10502 : n_var=1, type_of_var=char_t, default_c_val="")
367 10502 : CALL section_add_keyword(section, keyword)
368 10502 : CALL keyword_release(keyword)
369 :
370 : CALL keyword_create(keyword, __LOCATION__, name="DISPERSION_RADIUS", &
371 : description="Define radius of dispersion interaction", &
372 10502 : usage="DISPERSION_RADIUS", default_r_val=15._dp)
373 10502 : CALL section_add_keyword(section, keyword)
374 10502 : CALL keyword_release(keyword)
375 :
376 : CALL keyword_create(keyword, __LOCATION__, name="COORDINATION_CUTOFF", &
377 : description="Define cutoff for coordination number calculation", &
378 10502 : usage="COORDINATION_CUTOFF", default_r_val=1.e-6_dp)
379 10502 : CALL section_add_keyword(section, keyword)
380 10502 : CALL keyword_release(keyword)
381 :
382 : CALL keyword_create(keyword, __LOCATION__, name="D3_SCALING", &
383 : description="Scaling parameters (s6,sr6,s8) for the D3 dispersion method,", &
384 10502 : usage="D3_SCALING 1.0 1.0 1.0", n_var=3, default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp])
385 10502 : CALL section_add_keyword(section, keyword)
386 10502 : CALL keyword_release(keyword)
387 :
388 : CALL keyword_create(keyword, __LOCATION__, name="D3BJ_SCALING", &
389 : description="Scaling parameters (s6,a1,s8,a2) for the D3(BJ) dispersion method,", &
390 : usage="D3BJ_SCALING 1.0 1.0 1.0 1.0", n_var=4, &
391 10502 : default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp])
392 10502 : CALL section_add_keyword(section, keyword)
393 10502 : CALL keyword_release(keyword)
394 :
395 : CALL keyword_create(keyword, __LOCATION__, name="D2_SCALING", &
396 : description="Scaling parameter for the D2 dispersion method,", &
397 10502 : usage="D2_SCALING 1.0", default_r_val=1.0_dp)
398 10502 : CALL section_add_keyword(section, keyword)
399 10502 : CALL keyword_release(keyword)
400 :
401 : CALL keyword_create(keyword, __LOCATION__, name="D2_EXP_PRE", &
402 : description="Exp prefactor for damping for the D2 dispersion method,", &
403 10502 : usage="D2_EXP_PRE 2.0", default_r_val=2.0_dp)
404 10502 : CALL section_add_keyword(section, keyword)
405 10502 : CALL keyword_release(keyword)
406 :
407 : CALL keyword_create(keyword, __LOCATION__, name="HB_SR_PARAM", &
408 : description="Uses a modified version for the GAMMA within the SCC-DFTB scheme, "// &
409 : "specifically tuned for hydrogen bonds. Specify the exponent used in the exponential.", &
410 10502 : usage="HB_SR_PARAM {real}", default_r_val=4.0_dp)
411 10502 : CALL section_add_keyword(section, keyword)
412 10502 : CALL keyword_release(keyword)
413 :
414 10502 : END SUBROUTINE create_dftb_parameter_section
415 :
416 : ! **************************************************************************************************
417 : !> \brief ...
418 : !> \param section ...
419 : ! **************************************************************************************************
420 10502 : SUBROUTINE create_xtb_parameter_section(section)
421 :
422 : TYPE(section_type), POINTER :: section
423 :
424 : TYPE(keyword_type), POINTER :: keyword
425 :
426 10502 : CPASSERT(.NOT. ASSOCIATED(section))
427 :
428 : CALL section_create(section, __LOCATION__, name="PARAMETER", &
429 : description="Information on and where to find xTB parameters", &
430 10502 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
431 :
432 10502 : NULLIFY (keyword)
433 : CALL keyword_create(keyword, __LOCATION__, name="PARAM_FILE_PATH", &
434 : description="Specify the directory with the xTB parameter file. ", &
435 : usage="PARAM_FILE_PATH pathname", &
436 10502 : n_var=1, type_of_var=char_t, default_c_val="")
437 10502 : CALL section_add_keyword(section, keyword)
438 10502 : CALL keyword_release(keyword)
439 :
440 : CALL keyword_create(keyword, __LOCATION__, name="PARAM_FILE_NAME", &
441 : description="Specify file that contains all xTB default parameters. ", &
442 : usage="PARAM_FILE_NAME filename", &
443 10502 : n_var=1, type_of_var=char_t, default_c_val="xTB_parameters")
444 10502 : CALL section_add_keyword(section, keyword)
445 10502 : CALL keyword_release(keyword)
446 :
447 : CALL keyword_create(keyword, __LOCATION__, name="SPINPOL_PARAM_FILE_NAME", &
448 : description="Specify file that contains parameters for "// &
449 : "xTB spin polarisation Hamiltonian", &
450 : usage="SPINPOL_PARAM_FILE_NAME filename", &
451 10502 : n_var=1, type_of_var=char_t, default_c_val="xTB_sp_param_060")
452 10502 : CALL section_add_keyword(section, keyword)
453 10502 : CALL keyword_release(keyword)
454 :
455 : CALL keyword_create(keyword, __LOCATION__, name="DISPERSION_PARAMETER_FILE", &
456 : description="Specify file that contains the atomic dispersion "// &
457 : "parameters for the D3 method", &
458 : usage="DISPERSION_PARAMETER_FILE filename", &
459 10502 : n_var=1, type_of_var=char_t, default_c_val="dftd3.dat")
460 10502 : CALL section_add_keyword(section, keyword)
461 10502 : CALL keyword_release(keyword)
462 :
463 : CALL keyword_create(keyword, __LOCATION__, name="DISPERSION_RADIUS", &
464 : description="Define radius of dispersion interaction", &
465 10502 : usage="DISPERSION_RADIUS", default_r_val=15._dp)
466 10502 : CALL section_add_keyword(section, keyword)
467 10502 : CALL keyword_release(keyword)
468 :
469 : CALL keyword_create(keyword, __LOCATION__, name="COORDINATION_CUTOFF", &
470 : description="Define cutoff for coordination number calculation", &
471 10502 : usage="COORDINATION_CUTOFF", default_r_val=1.e-6_dp)
472 10502 : CALL section_add_keyword(section, keyword)
473 10502 : CALL keyword_release(keyword)
474 :
475 : CALL keyword_create(keyword, __LOCATION__, name="D3BJ_SCALING", &
476 : description="Scaling parameters (s6,s8) for the D3 dispersion method.", &
477 10502 : usage="D3BJ_SCALING 1.0 2.4", n_var=2, default_r_vals=[1.0_dp, 2.4_dp])
478 10502 : CALL section_add_keyword(section, keyword)
479 10502 : CALL keyword_release(keyword)
480 :
481 : CALL keyword_create(keyword, __LOCATION__, name="D3BJ_PARAM", &
482 : description="Becke-Johnson parameters (a1, a2 for the D3 dispersion method.", &
483 10502 : usage="D3BJ_PARAM 0.63 5.0", n_var=2, default_r_vals=[0.63_dp, 5.0_dp])
484 10502 : CALL section_add_keyword(section, keyword)
485 10502 : CALL keyword_release(keyword)
486 :
487 : CALL keyword_create(keyword, __LOCATION__, name="HUCKEL_CONSTANTS", &
488 : description="Huckel parameters (s, p, d, sp, 2sH).", &
489 : usage="HUCKEL_CONSTANTS 1.85 2.25 2.00 2.08 2.85", n_var=5, &
490 10502 : default_r_vals=[1.85_dp, 2.25_dp, 2.00_dp, 2.08_dp, 2.85_dp])
491 10502 : CALL section_add_keyword(section, keyword)
492 10502 : CALL keyword_release(keyword)
493 :
494 : CALL keyword_create(keyword, __LOCATION__, name="COULOMB_CONSTANTS", &
495 : description="Scaling parameters for Coulomb interactions (electrons, nuclei).", &
496 : usage="COULOMB_CONSTANTS 2.00 1.50", n_var=2, &
497 10502 : default_r_vals=[2.00_dp, 1.50_dp])
498 10502 : CALL section_add_keyword(section, keyword)
499 10502 : CALL keyword_release(keyword)
500 :
501 : CALL keyword_create(keyword, __LOCATION__, name="CN_CONSTANTS", &
502 : description="Scaling parameters for Coordination number correction term.", &
503 : usage="CN_CONSTANTS 0.006 -0.003 -0.005", n_var=3, &
504 10502 : default_r_vals=[0.006_dp, -0.003_dp, -0.005_dp])
505 10502 : CALL section_add_keyword(section, keyword)
506 10502 : CALL keyword_release(keyword)
507 :
508 : CALL keyword_create(keyword, __LOCATION__, name="EN_CONSTANTS", &
509 : description="Scaling parameters for electronegativity correction term.", &
510 : usage="EN_CONSTANTS -0.007 0.000 0.000", n_var=3, &
511 10502 : default_r_vals=[-0.007_dp, 0.000_dp, 0.000_dp])
512 10502 : CALL section_add_keyword(section, keyword)
513 10502 : CALL keyword_release(keyword)
514 :
515 : CALL keyword_create(keyword, __LOCATION__, name="BEN_CONSTANT", &
516 : description="Scaling parameter for electronegativity correction term.", &
517 : usage="BEN_CONSTANT 4.0", n_var=1, &
518 10502 : default_r_val=4.0_dp)
519 10502 : CALL section_add_keyword(section, keyword)
520 10502 : CALL keyword_release(keyword)
521 :
522 : CALL keyword_create(keyword, __LOCATION__, name="ENSCALE", &
523 : description="Scaling parameter repulsive energy (dEN in exponential).", &
524 : usage="ENSCALE 0.01", n_var=1, &
525 10502 : default_r_val=0.0_dp)
526 10502 : CALL section_add_keyword(section, keyword)
527 10502 : CALL keyword_release(keyword)
528 :
529 : CALL keyword_create(keyword, __LOCATION__, name="HALOGEN_BINDING", &
530 : description="Scaling parameters for electronegativity correction term.", &
531 10502 : usage="HALOGEN_BINDING 1.30 0.44", n_var=2, default_r_vals=[1.30_dp, 0.44_dp])
532 10502 : CALL section_add_keyword(section, keyword)
533 10502 : CALL keyword_release(keyword)
534 :
535 : CALL keyword_create(keyword, __LOCATION__, name="KAB_PARAM", &
536 : description="Specifies the specific Kab value for types A and B.", &
537 : usage="KAB_PARAM kind1 kind2 value ", repeats=.TRUE., &
538 10502 : n_var=-1, type_of_var=char_t)
539 10502 : CALL section_add_keyword(section, keyword)
540 10502 : CALL keyword_release(keyword)
541 :
542 : CALL keyword_create(keyword, __LOCATION__, name="SPIN_POL_PARAM", &
543 : description="Specifies the spin polarisation parameters for kind A.", &
544 : usage="SPIN_POL_PARAM atomtype Wss Wsp Wpp Wsd Wpd Wdd", repeats=.TRUE., &
545 10502 : n_var=-1, type_of_var=char_t)
546 10502 : CALL section_add_keyword(section, keyword)
547 10502 : CALL keyword_release(keyword)
548 :
549 : CALL keyword_create(keyword, __LOCATION__, name="XB_RADIUS", &
550 : description="Specifies the radius [Bohr] of the XB pair interaction in xTB.", &
551 : usage="XB_RADIUS 20.0 ", repeats=.FALSE., &
552 10502 : n_var=1, default_r_val=20.0_dp)
553 10502 : CALL section_add_keyword(section, keyword)
554 10502 : CALL keyword_release(keyword)
555 :
556 : CALL keyword_create(keyword, __LOCATION__, name="COULOMB_SR_CUT", &
557 : description="Maximum range of short range part of Coulomb interaction.", &
558 : usage="COULOMB_SR_CUT 20.0 ", repeats=.FALSE., &
559 10502 : n_var=1, default_r_val=20.0_dp)
560 10502 : CALL section_add_keyword(section, keyword)
561 10502 : CALL keyword_release(keyword)
562 :
563 : CALL keyword_create(keyword, __LOCATION__, name="COULOMB_SR_EPS", &
564 : description="Cutoff for short range part of Coulomb interaction.", &
565 : usage="COULOMB_SR_EPS 1.E-3 ", repeats=.FALSE., &
566 10502 : n_var=1, default_r_val=1.0E-03_dp)
567 10502 : CALL section_add_keyword(section, keyword)
568 10502 : CALL keyword_release(keyword)
569 :
570 : CALL keyword_create(keyword, __LOCATION__, name="SRB_PARAMETER", &
571 : description="SRB parameters (ksrb, esrb, gscal, c1, c2, shift).", &
572 : usage="SRB_PARAMETER -0.0129 3.48 0.51 -1.71 2.11 0.0537", n_var=6, &
573 : default_r_vals=[-0.0129_dp, 3.4847_dp, 0.5097_dp, &
574 10502 : -1.70549806_dp, 2.10878369_dp, 0.0537_dp])
575 10502 : CALL section_add_keyword(section, keyword)
576 10502 : CALL keyword_release(keyword)
577 :
578 10502 : END SUBROUTINE create_xtb_parameter_section
579 : ! **************************************************************************************************
580 : !> \brief ...
581 : !> \param section ...
582 : ! **************************************************************************************************
583 10502 : SUBROUTINE create_xtb_nonbonded_section(section)
584 : TYPE(section_type), POINTER :: section
585 :
586 : TYPE(keyword_type), POINTER :: keyword
587 : TYPE(section_type), POINTER :: subsection
588 :
589 10502 : CPASSERT(.NOT. ASSOCIATED(section))
590 : CALL section_create(section, __LOCATION__, name="NONBONDED", &
591 : description="This section specifies the input parameters for NON-BONDED interactions.", &
592 10502 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
593 10502 : NULLIFY (subsection)
594 :
595 10502 : CALL create_GENPOT_section(subsection)
596 10502 : CALL section_add_subsection(section, subsection)
597 10502 : CALL section_release(subsection)
598 :
599 10502 : NULLIFY (keyword)
600 : CALL keyword_create(keyword, __LOCATION__, name="DX", &
601 : description="Parameter used for computing the derivative with the Ridders' method.", &
602 10502 : usage="DX <REAL>", default_r_val=0.1_dp, unit_str="bohr")
603 10502 : CALL section_add_keyword(section, keyword)
604 10502 : CALL keyword_release(keyword)
605 :
606 : CALL keyword_create(keyword, __LOCATION__, name="ERROR_LIMIT", &
607 : description="Checks that the error in computing the derivative is not larger than "// &
608 : "the value set; in case error is larger a warning message is printed.", &
609 10502 : usage="ERROR_LIMIT <REAL>", default_r_val=1.0E-12_dp)
610 10502 : CALL section_add_keyword(section, keyword)
611 10502 : CALL keyword_release(keyword)
612 :
613 10502 : END SUBROUTINE create_xtb_nonbonded_section
614 : ! **************************************************************************************************
615 : !> \brief Creates the &TBLITE section
616 : !> \param section the section to create
617 : !> \author JVP
618 : ! **************************************************************************************************
619 10502 : SUBROUTINE create_xtb_tblite_section(section)
620 : TYPE(section_type), POINTER :: section
621 :
622 : TYPE(keyword_type), POINTER :: keyword
623 : TYPE(section_type), POINTER :: subsection
624 :
625 10502 : CPASSERT(.NOT. ASSOCIATED(section))
626 : CALL section_create(section, __LOCATION__, name="TBLITE", &
627 : description="Section used to specify options for an xTB computation using tblite. "// &
628 : "This section is required when XTB/GFN_TYPE is set to TBLITE. "// &
629 : "Periodicity follows SUBSYS/CELL/PERIODIC; the deprecated XTB/DO_EWALD keyword "// &
630 : "is read consistently with CP2K-internal xTB for diagnostics/debugging. "// &
631 : "Initial densities and restarts are controlled by the regular CP2K SCF settings, "// &
632 : "for example DFT/SCF/SCF_GUESS, not by a separate tblite guess in this section. "// &
633 : "Spin-polarized CP2K/tblite calculations are selected with the regular DFT/UKS keyword "// &
634 : "or its LSD/SPIN_POLARIZED aliases; DFT/MULTIPLICITY sets the number of unpaired "// &
635 : "electrons. UKS uses tblite's spin-polarized Hamiltonian; AUTO selects the native tblite "// &
636 : "SCC mixer for XTB/GFN_TYPE TBLITE, while SCC_MIXER CP2K mixes both total-charge and "// &
637 : "magnetization SCC variables through CP2K's TB charge-mixing infrastructure. Native "// &
638 : "tblite SCC convergence follows ACCURACY; SCC_MIXER CP2K follows the regular CP2K "// &
639 : "SCF convergence settings such as DFT/SCF/EPS_SCF. With QS/LS_SCF, CP2K disables the "// &
640 : "separate SCC-variable mixer and lets LS_SCF optimize the density matrix directly. "// &
641 : "The same direct SCC-variable update is available for Gamma-point OT calculations, "// &
642 : "where smearing and ADDED_MOS are not supported.", &
643 21004 : n_keywords=1, n_subsections=1, repeats=.FALSE., citations=[Katbashev2025])
644 :
645 10502 : NULLIFY (keyword)
646 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
647 : description="Marks the tblite options section as present. The actual switch to the tblite "// &
648 : "backend is XTB/GFN_TYPE TBLITE; this section then collects the numerical model, SCC "// &
649 : "mixing, and optional native-reference settings used by that backend.", &
650 10502 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
651 10502 : CALL section_add_keyword(section, keyword)
652 10502 : CALL keyword_release(keyword)
653 :
654 10502 : NULLIFY (keyword)
655 : CALL keyword_create(keyword, __LOCATION__, name="METHOD", &
656 : description="Selects the xTB Hamiltonian model used by tblite. Without PARAM this chooses "// &
657 : "one of tblite's built-in parametrizations, including the basis, reference occupations, "// &
658 : "repulsion, dispersion, electrostatic, and coordination-number dependent terms. When PARAM "// &
659 : "is given, METHOD remains the declared model family that the custom parametrization is "// &
660 : "expected to implement and that CP2K uses for method-dependent setup and diagnostics.", &
661 : usage="METHOD (GFN1|GFN2|IPEA1)", &
662 : enum_c_vals=s2a("GFN1", "GFN2", "IPEA1"), &
663 : enum_i_vals=[gfn1xtb, gfn2xtb, ipea1xtb], &
664 : enum_desc=s2a("Uses the GFN1-XTB method by Grimme.", &
665 : "Uses the GFN2-XTB method by Grimme.", &
666 : "Uses the IPEA1 method by Grimme."), &
667 10502 : default_i_val=gfn2xtb)
668 10502 : CALL section_add_keyword(section, keyword)
669 10502 : CALL keyword_release(keyword)
670 :
671 : CALL keyword_create(keyword, __LOCATION__, name="PARAM", &
672 : description="Custom tblite parametrization file. The file is read by tblite and used to "// &
673 : "construct the xTB calculator instead of the built-in parameter table for METHOD. It may "// &
674 : "therefore change model constants such as Hamiltonian, repulsion, dispersion, electrostatic, "// &
675 : "and coordination-number response parameters. It does not change the CP2K charge, spin, "// &
676 : "cell, k-point, or SCF setup. The parametrization must be compatible with the selected "// &
677 : "METHOD; CP2K does not reinterpret or validate the physical content of the file.", &
678 10502 : usage="PARAM filename", n_var=1, type_of_var=char_t, default_c_val="")
679 10502 : CALL section_add_keyword(section, keyword)
680 10502 : CALL keyword_release(keyword)
681 :
682 10502 : NULLIFY (keyword)
683 : CALL keyword_create(keyword, __LOCATION__, name="ACCURACY", &
684 : description="Numerical accuracy factor for the CP2K/tblite backend. This scales tblite's "// &
685 : "internal accuracy-dependent thresholds. With the native tblite SCC mixer, this is the "// &
686 : "user-visible convergence control and corresponds to native tblite's --acc setting. With "// &
687 : "SCC_MIXER CP2K, SCF convergence instead follows DFT/SCF/EPS_SCF; ACCURACY still controls "// &
688 : "the tblite numerical setup, such as the distance cutoff used to build the xTB basis and "// &
689 : "neighbor data. "// &
690 : "The default matches native tblite. Smaller values make the calculation tighter and usually "// &
691 : "more expensive; larger values loosen the numerical setup and can affect energies, forces, "// &
692 : "and stress. Native REFERENCE_CLI diagnostics inherit this value so the production and "// &
693 : "external reference calculations use the same accuracy setting.", &
694 10502 : usage="ACCURACY 1.0", default_r_val=1.0_dp)
695 10502 : CALL section_add_keyword(section, keyword)
696 10502 : CALL keyword_release(keyword)
697 :
698 10502 : NULLIFY (keyword)
699 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_CLI", &
700 : description="Enable an optional diagnostic comparison against an external native tblite "// &
701 : "command line calculation. CP2K writes the current geometry, charge, spin, method, optional "// &
702 : "PARAM file, electronic temperature, and requested reference settings to temporary files, "// &
703 : "runs the external program, and compares the resulting energy, gradient, and optionally "// &
704 : "virial with the CP2K/tblite values. This check is meant for debugging backend consistency, "// &
705 : "not for production sampling. The native tblite CLI exposes only an electronic temperature "// &
706 : "for the occupation broadening; if CP2K uses another smearing method, the reference run "// &
707 : "prints a warning and uses Fermi-Dirac smearing with the CP2K electronic temperature. "// &
708 : "If true, the XTB/TBLITE/REFERENCE_CLI section must be present. "// &
709 : "The check is also enabled whenever that section is present. It is skipped for CP2K "// &
710 : "multi-k-point calculations, because the native tblite CLI does not reproduce CP2K KPOINTS "// &
711 : "sampling.", &
712 10502 : usage="REFERENCE_CLI", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
713 10502 : CALL section_add_keyword(section, keyword)
714 10502 : CALL keyword_release(keyword)
715 :
716 10502 : NULLIFY (subsection)
717 10502 : CALL create_xtb_reference_cli_section(subsection)
718 10502 : CALL section_add_subsection(section, subsection)
719 10502 : CALL section_release(subsection)
720 :
721 10502 : END SUBROUTINE create_xtb_tblite_section
722 :
723 : ! **************************************************************************************************
724 : !> \brief Creates the common &TBLITE_MIXER section for TB SCC-variable mixing.
725 : !> \param section section to create
726 : ! **************************************************************************************************
727 21004 : SUBROUTINE create_tblite_mixer_section(section)
728 : TYPE(section_type), POINTER :: section
729 :
730 : TYPE(keyword_type), POINTER :: keyword
731 :
732 21004 : CPASSERT(.NOT. ASSOCIATED(section))
733 : CALL section_create(section, __LOCATION__, name="TBLITE_MIXER", &
734 : description="Controls tblite's modified Broyden SCC-variable mixer when SCC_MIXER is set "// &
735 : "to TBLITE, either explicitly or through AUTO where AUTO selects tblite. The mixer "// &
736 : "variables are the self-consistent "// &
737 : "xTB/DFTB populations and, for methods that require them, atomic multipoles. ITERATIONS "// &
738 : "limits the number of tblite SCC-mixer updates, while MEMORY controls how many previous "// &
739 : "Broyden update vectors are retained. These are independent quantities when MEMORY is set "// &
740 : "explicitly; otherwise MEMORY follows ITERATIONS, matching the tblite library default. "// &
741 : "DAMPING controls the size of the retained population/multipole update. OMEGA0, "// &
742 : "MIN_WEIGHT, MAX_WEIGHT, and WEIGHT_FACTOR expose tblite's modified-Broyden weighting "// &
743 : "constants. ITERATIONS is the tblite-side SCC-mixer update limit and defaults to the "// &
744 : "native tblite value of 250. When SCC_MIXER is explicitly set to TBLITE, CP2K also "// &
745 : "sets the regular DFT/SCF/MAX_SCF limit to ITERATIONS so that the tblite SCC cycle is "// &
746 : "not truncated by CP2K's default SCF limit. With SCC_MIXER AUTO or CP2K, DFT/SCF/MAX_SCF "// &
747 : "keeps its normal CP2K meaning. This section configures the tblite SCC mixer, not the "// &
748 : "regular CP2K charge mixer. With SCC_MIXER CP2K, the CP2K-side SCC-variable mixer is "// &
749 : "controlled by DFT/SCF/MIXING. With QS/LS_SCF, this section is ignored and CP2K resets "// &
750 : "SCC_MIXER to NONE internally, because LS_SCF performs the density-matrix optimization "// &
751 : "instead of a separate SCC-variable mixing step. Native tblite "// &
752 : "REFERENCE_CLI diagnostics inherit this section. ITERATIONS and SOLVER are representable "// &
753 : "by tblite run directly; CP2K reports inherited MEMORY, DAMPING, or Broyden-weight settings "// &
754 : "that native tblite CLI cannot reproduce.", &
755 21004 : n_keywords=1, repeats=.FALSE.)
756 :
757 21004 : NULLIFY (keyword)
758 : CALL keyword_create(keyword, __LOCATION__, name="ITERATIONS", &
759 : description="Maximum number of tblite SCC-mixer updates. This is the tblite-side SCC "// &
760 : "iteration limit, matching native tblite's --iterations setting for reference CLI "// &
761 : "diagnostics. For explicit SCC_MIXER TBLITE runs, CP2K synchronizes DFT/SCF/MAX_SCF to "// &
762 : "this value. For SCC_MIXER AUTO or CP2K, DFT/SCF/MAX_SCF remains the normal CP2K "// &
763 : "SCF-loop iteration limit. ITERATIONS is independent of MEMORY, which controls the "// &
764 : "Broyden history length.", &
765 21004 : usage="ITERATIONS 250", default_i_val=tblite_mixer_iterations_default)
766 21004 : CALL section_add_keyword(section, keyword)
767 21004 : CALL keyword_release(keyword)
768 :
769 : CALL keyword_create(keyword, __LOCATION__, name="MEMORY", &
770 : description="Number of previous modified-Broyden update vectors kept by the tblite SCC "// &
771 : "mixer. This is a history length, not an iteration limit. Larger values retain more "// &
772 : "history and use more memory; smaller values reduce the history and can be more robust for "// &
773 : "difficult SCC cycles. A value of zero means library default: inherit ITERATIONS, as native "// &
774 : "tblite does when it constructs the Broyden mixer from calc%max_iter.", &
775 21004 : usage="MEMORY 250", default_i_val=tblite_mixer_memory_inherit)
776 21004 : CALL section_add_keyword(section, keyword)
777 21004 : CALL keyword_release(keyword)
778 :
779 : CALL keyword_create(keyword, __LOCATION__, name="SOLVER", &
780 : description="Electronic eigensolver selected for native tblite SCC calculations where "// &
781 : "tblite owns the electronic solve, and forwarded to native REFERENCE_CLI diagnostics as "// &
782 : "tblite run --solver. GVD is tblite's default LAPACK divide-and-conquer generalized "// &
783 : "symmetric eigensolver. GVR selects LAPACK's relatively robust generalized symmetric "// &
784 : "eigensolver. Production CP2K/tblite calculations still use CP2K's electronic "// &
785 : "diagonalization machinery.", &
786 : usage="SOLVER (GVD|GVR)", &
787 : enum_c_vals=s2a("GVD", "GVR"), &
788 : enum_i_vals=[tblite_solver_gvd, tblite_solver_gvr], &
789 : enum_desc=s2a("Use LAPACK's divide-and-conquer generalized symmetric eigensolver.", &
790 : "Use LAPACK's relatively robust generalized symmetric eigensolver."), &
791 21004 : default_i_val=tblite_solver_gvd)
792 21004 : CALL section_add_keyword(section, keyword)
793 21004 : CALL keyword_release(keyword)
794 :
795 : CALL keyword_create(keyword, __LOCATION__, name="DAMPING", &
796 : description="Damping parameter for the tblite modified Broyden SCC mixer. It controls the "// &
797 : "size of the population/multipole update retained by the native tblite mixer between SCC "// &
798 : "iterations. Smaller values damp oscillatory SCC cycles more strongly but may slow "// &
799 : "convergence; larger values can accelerate well-behaved cases but may destabilize difficult "// &
800 : "ones. For CP2K-internal GFN1-xTB UKS k-point calculations with explicit SCC_MIXER TBLITE, "// &
801 : "CP2K uses a conservative damping of 0.25 unless DAMPING is set explicitly.", &
802 21004 : usage="DAMPING 0.4", default_r_val=tblite_mixer_damping_default)
803 21004 : CALL section_add_keyword(section, keyword)
804 21004 : CALL keyword_release(keyword)
805 :
806 : CALL keyword_create(keyword, __LOCATION__, name="OMEGA0", &
807 : description="Regularization weight added to the diagonal of tblite's modified-Broyden "// &
808 : "linear system. The default matches the hard-coded value in native tblite and damps nearly "// &
809 : "singular history updates without changing the first simple-damping step.", &
810 21004 : usage="OMEGA0 0.01", default_r_val=tblite_mixer_omega0_default)
811 21004 : CALL section_add_keyword(section, keyword)
812 21004 : CALL keyword_release(keyword)
813 :
814 : CALL keyword_create(keyword, __LOCATION__, name="MIN_WEIGHT", &
815 : description="Lower bound for the dynamic Broyden history weight derived from the current "// &
816 : "SCC residual. The default matches native tblite and prevents tiny weights from removing "// &
817 : "history vectors from the update.", &
818 21004 : usage="MIN_WEIGHT 1.0", default_r_val=tblite_mixer_min_weight_default)
819 21004 : CALL section_add_keyword(section, keyword)
820 21004 : CALL keyword_release(keyword)
821 :
822 : CALL keyword_create(keyword, __LOCATION__, name="MAX_WEIGHT", &
823 : description="Upper bound for the dynamic Broyden history weight derived from the current "// &
824 : "SCC residual. The default matches native tblite and caps the influence of very small "// &
825 : "residual norms.", &
826 21004 : usage="MAX_WEIGHT 100000.0", default_r_val=tblite_mixer_max_weight_default)
827 21004 : CALL section_add_keyword(section, keyword)
828 21004 : CALL keyword_release(keyword)
829 :
830 : CALL keyword_create(keyword, __LOCATION__, name="WEIGHT_FACTOR", &
831 : description="Residual-to-weight scaling factor used by tblite's modified Broyden mixer. "// &
832 : "For a residual norm above WEIGHT_FACTOR/MAX_WEIGHT, the dynamic weight is approximately "// &
833 : "WEIGHT_FACTOR divided by that residual norm; otherwise MAX_WEIGHT is used before applying "// &
834 : "MIN_WEIGHT. The default matches native tblite.", &
835 21004 : usage="WEIGHT_FACTOR 0.01", default_r_val=tblite_mixer_weight_factor_default)
836 21004 : CALL section_add_keyword(section, keyword)
837 21004 : CALL keyword_release(keyword)
838 :
839 21004 : END SUBROUTINE create_tblite_mixer_section
840 :
841 : ! **************************************************************************************************
842 : !> \brief Adds common SCC-mixer keywords for TB methods.
843 : !> \param section section receiving the keywords
844 : !> \param TARGET method/path description for the manual text
845 : !> \param auto_desc AUTO behavior for this section
846 : ! **************************************************************************************************
847 21004 : SUBROUTINE add_tb_scc_mixer_keywords(section, TARGET, auto_desc)
848 : TYPE(section_type), POINTER :: section
849 : CHARACTER(LEN=*), INTENT(IN) :: target, auto_desc
850 :
851 : TYPE(keyword_type), POINTER :: keyword
852 :
853 21004 : NULLIFY (keyword)
854 : CALL keyword_create(keyword, __LOCATION__, name="SCC_MIXER", &
855 : description="Selects the SCC variable mixer for "//TARGET//" calculations. "// &
856 : auto_desc//" The SCC variables are the model populations and, where required by the "// &
857 : "selected method, atomic multipoles that feed the self-consistent xTB potential. TBLITE "// &
858 : "uses tblite's modified Broyden mixer for those variables inside the CP2K SCF cycle. CP2K "// &
859 : "maps the variables onto CP2K's charge-mixing infrastructure. When TBLITE is active, the "// &
860 : "native SCC convergence follows XTB/TBLITE/ACCURACY and the tblite-side SCC update limit "// &
861 : "follows TBLITE_MIXER/ITERATIONS. If SCC_MIXER is explicitly set to TBLITE, CP2K also "// &
862 : "sets DFT/SCF/MAX_SCF to TBLITE_MIXER/ITERATIONS. With SCC_MIXER AUTO or CP2K, MAX_SCF "// &
863 : "keeps its normal CP2K meaning. With QS/LS_SCF, explicit SCC_MIXER settings are reset to "// &
864 : "NONE internally and CP2K emits a warning; LS_SCF controls the density-matrix optimization. "// &
865 : "When CP2K is active, convergence follows the normal CP2K SCF "// &
866 : "controls, in particular DFT/SCF/EPS_SCF and DFT/SCF/MIXING. For GFN2/tblite, the CP2K "// &
867 : "mixer acts on the full SCC-variable set: shell charges plus atomic dipole and quadrupole "// &
868 : "variables. CP2K-internal GFN0-xTB has no SCC variables to mix, so AUTO and NONE are "// &
869 : "equivalent there and explicit CP2K or TBLITE mixer choices are reset to NONE. For "// &
870 : "CP2K-internal GFN1 and DFTB/DFTB3, the SCC variables are only charge or shell-charge like. The "// &
871 : "initial SCC variables are seeded from CP2K's current density, so DFT/SCF/SCF_GUESS and "// &
872 : "DFT/WFN_RESTART_FILE_NAME define the starting point. NONE performs direct updates without "// &
873 : "mixing and is intended for debugging, since it can be unstable.", &
874 : usage="SCC_MIXER (AUTO|TBLITE|CP2K|NONE)", &
875 : enum_c_vals=s2a("AUTO", "TBLITE", "CP2K", "NONE"), &
876 : enum_i_vals=[tblite_scc_mixer_auto, tblite_scc_mixer_tblite, &
877 : tblite_scc_mixer_cp2k, tblite_scc_mixer_none], &
878 : enum_desc=s2a("Default method-dependent choice.", &
879 : "Use the tblite modified Broyden SCC mixer.", &
880 : "Use CP2K charge mixing for SCC variables.", &
881 : "Do not mix SCC variables; for debugging."), &
882 21004 : default_i_val=tblite_scc_mixer_auto)
883 21004 : CALL section_add_keyword(section, keyword)
884 21004 : CALL keyword_release(keyword)
885 :
886 21004 : END SUBROUTINE add_tb_scc_mixer_keywords
887 :
888 : ! **************************************************************************************************
889 : !> \brief Creates the &REFERENCE_CLI section used to compare against native tblite.
890 : !> \param section the section to create
891 : ! **************************************************************************************************
892 10502 : SUBROUTINE create_xtb_reference_cli_section(section)
893 : TYPE(section_type), POINTER :: section
894 :
895 : TYPE(keyword_type), POINTER :: keyword
896 : TYPE(section_type), POINTER :: subsection
897 :
898 10502 : CPASSERT(.NOT. ASSOCIATED(section))
899 : CALL section_create(section, __LOCATION__, name="REFERENCE_CLI", &
900 : description="Run the native tblite command line interface as a reference "// &
901 : "for CP2K/tblite energies, nuclear gradients, and optionally virials. "// &
902 : "The section is a lone section: if it is present, the reference check is enabled. By default "// &
903 : "the native CLI calculation inherits the CP2K/tblite method, PARAM file, ACCURACY, charge, "// &
904 : "spin state, spin-polarized Hamiltonian setting, electronic temperature, "// &
905 : "TBLITE_MIXER/ITERATIONS, and TBLITE_MIXER/SOLVER from the surrounding input. CP2K forwards "// &
906 : "DFT/UKS, including its LSD and SPIN_POLARIZED aliases, as native tblite "// &
907 : "--spin-polarized; DFT/MULTIPLICITY is forwarded separately as --spin. "// &
908 : "REFERENCE_CLI/EFIELD can add a homogeneous electric field to the "// &
909 : "external native tblite command only. REFERENCE_CLI/IMPLICIT_SOLVATION can add native "// &
910 : "tblite implicit-solvent settings to the external reference command only. "// &
911 : "Native tblite run does not expose independent options for mixer MEMORY, DAMPING, OMEGA0, "// &
912 : "MIN_WEIGHT, MAX_WEIGHT, or WEIGHT_FACTOR; CP2K warns if these inherited production settings "// &
913 : "cannot be reproduced and aborts when STOP_ON_ERROR is enabled. "// &
914 : "Native CLI verbosity follows GLOBAL/PRINT_LEVEL: SILENT is forwarded as --silent, and "// &
915 : "HIGH or DEBUG are forwarded as --verbose. "// &
916 : "It remains a diagnostic one-shot calculation from temporary input files and is independent "// &
917 : "of CP2K's SCF history, diagonalization, and k-point machinery. If RESTART "// &
918 : "is set, the named native tblite restart file is passed to the external command. Non-Fermi "// &
919 : "CP2K smearing methods cannot be represented by native tblite and are replaced by a "// &
920 : "Fermi-Dirac electronic temperature in the reference command with an explicit warning.", &
921 10502 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
922 :
923 10502 : NULLIFY (keyword)
924 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
925 : description="Activates the native tblite CLI reference check when the section is present. "// &
926 : "The check compares CP2K/tblite against a freshly executed external tblite calculation.", &
927 10502 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
928 10502 : CALL section_add_keyword(section, keyword)
929 10502 : CALL keyword_release(keyword)
930 :
931 : CALL keyword_create(keyword, __LOCATION__, name="PROGRAM_NAME", &
932 : description="Executable name or path for the native tblite command line program used for "// &
933 : "the reference calculation. This allows testing the CP2K/tblite implementation against a "// &
934 : "specific tblite build without changing the CP2K executable.", &
935 10502 : usage="PROGRAM_NAME tblite", n_var=1, type_of_var=char_t, default_c_val="tblite")
936 10502 : CALL section_add_keyword(section, keyword)
937 10502 : CALL keyword_release(keyword)
938 :
939 : CALL keyword_create(keyword, __LOCATION__, name="GUESS", &
940 : description="Initial population guess used only for the native tblite reference command. "// &
941 : "SAD uses the superposition of atomic densities, matching the default of tblite run. EEQ "// &
942 : "uses electronegativity equilibration charges, while CEH uses the charge-equilibration "// &
943 : "Hamiltonian guess. This keyword does not affect the production CP2K/tblite calculation; "// &
944 : "there, initial densities and restarts remain controlled by CP2K's SCF machinery.", &
945 : usage="GUESS (SAD|EEQ|CEH)", &
946 : enum_c_vals=s2a("SAD", "EEQ", "CEH"), &
947 : enum_i_vals=[tblite_guess_sad, tblite_guess_eeq, tblite_guess_ceh], &
948 : enum_desc=s2a("Use the superposition of atomic densities guess.", &
949 : "Use the electronegativity equilibration guess.", &
950 : "Use the charge-equilibration Hamiltonian guess."), &
951 10502 : default_i_val=tblite_guess_sad)
952 10502 : CALL section_add_keyword(section, keyword)
953 10502 : CALL keyword_release(keyword)
954 :
955 : CALL keyword_create(keyword, __LOCATION__, name="WORK_DIRECTORY", &
956 : description="Directory used for the temporary native tblite CLI input and output files. "// &
957 : "The CP2K/tblite result is not taken from this directory; the files are only used to run and "// &
958 : "inspect the independent reference calculation.", &
959 10502 : usage="WORK_DIRECTORY .", n_var=1, type_of_var=char_t, default_c_val=".")
960 10502 : CALL section_add_keyword(section, keyword)
961 10502 : CALL keyword_release(keyword)
962 :
963 : CALL keyword_create(keyword, __LOCATION__, name="PREFIX", &
964 : description="Prefix for the temporary native tblite CLI input and output files. Changing "// &
965 : "the prefix is useful when several reference checks are run in the same directory or when "// &
966 : "KEEP_FILES is used to inspect the generated geometry, gradient, JSON, or log files.", &
967 : usage="PREFIX tblite-reference", n_var=1, type_of_var=char_t, &
968 10502 : default_c_val="tblite-reference")
969 10502 : CALL section_add_keyword(section, keyword)
970 10502 : CALL keyword_release(keyword)
971 :
972 : CALL keyword_create(keyword, __LOCATION__, name="INPUT_FORMAT", &
973 : description="Input format hint passed to native tblite run as --input. The default is GEN, "// &
974 : "matching the temporary DFTB+ GEN geometry written by CP2K for the reference calculation. "// &
975 : "Only change this together with a compatible externally inspected or modified input file "// &
976 : "workflow; the normal CP2K-generated reference geometry is GEN.", &
977 10502 : usage="INPUT_FORMAT gen", n_var=1, type_of_var=char_t, default_c_val="gen")
978 10502 : CALL section_add_keyword(section, keyword)
979 10502 : CALL keyword_release(keyword)
980 :
981 : CALL keyword_create(keyword, __LOCATION__, name="RESTART", &
982 : description="Native tblite restart file passed to the external reference command. When this "// &
983 : "keyword is absent, CP2K passes --no-restart so each diagnostic reference is a clean one-shot "// &
984 : "run from the generated geometry and selected CLI options. When a filename is given, CP2K "// &
985 : "passes --restart with that file. This affects only the external native tblite run; it does "// &
986 : "not read or write CP2K wavefunction or density restart data and is therefore independent of "// &
987 : "DFT/SCF/SCF_GUESS RESTART.", &
988 10502 : usage="RESTART filename", n_var=1, type_of_var=char_t, default_c_val="")
989 10502 : CALL section_add_keyword(section, keyword)
990 10502 : CALL keyword_release(keyword)
991 :
992 : CALL keyword_create(keyword, __LOCATION__, name="POST_PROCESSING", &
993 : description="Additional native tblite post-SCF analysis passed as tblite run "// &
994 : "--post-processing. The value can be a built-in post-processing module name or a TOML file. "// &
995 : "Native tblite already enables Mayer-Wiberg bond-order analysis internally by default. "// &
996 : "The additional built-in module names currently exposed by tblite include molmom for "// &
997 : "molecular moments and xtbml for xTB-ML descriptors. If the value names a TOML file, tblite "// &
998 : "reads its [post-processing] configuration and can select the post-processing modules more "// &
999 : "finely. This keyword affects only the external REFERENCE_CLI diagnostic run; CP2K does not "// &
1000 : "parse the generated post-processing data for the energy/force/virial comparison.", &
1001 10502 : usage="POST_PROCESSING molmom", n_var=1, type_of_var=char_t, default_c_val="")
1002 10502 : CALL section_add_keyword(section, keyword)
1003 10502 : CALL keyword_release(keyword)
1004 :
1005 : CALL keyword_create(keyword, __LOCATION__, name="POST_PROCESSING_OUTPUT", &
1006 : description="Filename passed to native tblite as --post-processing-output. Native tblite "// &
1007 : "documents this as the NPZ output file for post-processing data, with tblite-data.npz as its "// &
1008 : "CLI default. In the locally checked tblite 0.5.0 source this option appears in the help text "// &
1009 : "but is not wired in the command-line parser, so CP2K emits it only when explicitly requested "// &
1010 : "and prints a warning before running the reference command. Use this keyword only with tblite "// &
1011 : "CLI builds that actually accept the option. Unless KEEP_FILES is enabled, CP2K removes this "// &
1012 : "explicit output file after the reference check.", &
1013 : usage="POST_PROCESSING_OUTPUT tblite-data.npz", n_var=1, type_of_var=char_t, &
1014 10502 : default_c_val="", lone_keyword_c_val="tblite-data.npz")
1015 10502 : CALL section_add_keyword(section, keyword)
1016 10502 : CALL keyword_release(keyword)
1017 :
1018 : CALL keyword_create(keyword, __LOCATION__, name="GRAD", &
1019 : description="Filename passed to native tblite as --grad for the tagged ASCII gradient output. "// &
1020 : "The native file contains the total energy, energy contributions, analytical molecular "// &
1021 : "gradient, and virial. CP2K reads this file for the REFERENCE_CLI energy, force, and virial "// &
1022 : "checks. If the keyword is omitted, CP2K writes a temporary PREFIX.grad file in "// &
1023 : "WORK_DIRECTORY. If the keyword is present without a filename, CP2K uses tblite's CLI default "// &
1024 : "name tblite.txt. Unless KEEP_FILES is enabled, CP2K removes the selected file after the "// &
1025 : "reference check.", &
1026 : usage="GRAD tblite.txt", n_var=1, type_of_var=char_t, default_c_val="", &
1027 10502 : lone_keyword_c_val="tblite.txt")
1028 10502 : CALL section_add_keyword(section, keyword)
1029 10502 : CALL keyword_release(keyword)
1030 :
1031 : CALL keyword_create(keyword, __LOCATION__, name="JSON", &
1032 : description="Filename passed to native tblite as --json for JSON result output. Without "// &
1033 : "--grad the native JSON usually contains the energy and energy contributions; because CP2K's "// &
1034 : "REFERENCE_CLI path also requests --grad, native tblite can additionally include derivative "// &
1035 : "data such as gradient and virial when supported by the CLI version. CP2K currently reads the "// &
1036 : "tagged GRAD file for comparisons and keeps the JSON file as an inspectable native artifact. "// &
1037 : "If the keyword is omitted, CP2K writes a temporary PREFIX.json file in WORK_DIRECTORY. If the "// &
1038 : "keyword is present without a filename, CP2K uses tblite's CLI default name tblite.json. "// &
1039 : "Unless KEEP_FILES is enabled, CP2K removes the selected file after the reference check.", &
1040 : usage="JSON tblite.json", n_var=1, type_of_var=char_t, default_c_val="", &
1041 10502 : lone_keyword_c_val="tblite.json")
1042 10502 : CALL section_add_keyword(section, keyword)
1043 10502 : CALL keyword_release(keyword)
1044 :
1045 : CALL keyword_create(keyword, __LOCATION__, name="ELECTRONIC_TEMPERATURE_GUESS", &
1046 : description="Electronic temperature used only for the native tblite reference command's "// &
1047 : "initial CEH population guess. CP2K forwards positive values as tblite run "// &
1048 : "--etemp-guess. The value does not affect CP2K/tblite production calculations and is "// &
1049 : "independent of DFT/SCF/SMEAR/ELECTRONIC_TEMPERATURE, which controls the final electronic "// &
1050 : "occupation temperature passed as --etemp. A value of zero leaves the native tblite default "// &
1051 : "for the guess temperature untouched. Positive values are valid only together with GUESS CEH; "// &
1052 : "CP2K aborts for SAD or EEQ because native tblite uses this option for the CEH guess.", &
1053 : usage="ELECTRONIC_TEMPERATURE_GUESS [K] 4000", &
1054 10502 : default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="K"), unit_str="K")
1055 10502 : CALL section_add_keyword(section, keyword)
1056 10502 : CALL keyword_release(keyword)
1057 :
1058 : CALL keyword_create(keyword, __LOCATION__, name="EFIELD", &
1059 : description="Homogeneous electric field passed only to the native tblite reference command "// &
1060 : "as tblite run --efield. The three components are given in V/Angstrom, matching the native "// &
1061 : "tblite CLI convention. This keyword does not affect the production CP2K/tblite "// &
1062 : "calculation because that path currently does not construct tblite's external electric "// &
1063 : "field container. If enabled together with energy, force, or virial checks, the comparison "// &
1064 : "therefore intentionally diagnoses the native field response rather than matching a CP2K "// &
1065 : "production field calculation.", &
1066 : usage="EFIELD 0.0 0.0 0.0", repeats=.FALSE., n_var=3, type_of_var=real_t, &
1067 10502 : default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp])
1068 10502 : CALL section_add_keyword(section, keyword)
1069 10502 : CALL keyword_release(keyword)
1070 :
1071 : CALL keyword_create(keyword, __LOCATION__, name="KEEP_FILES", &
1072 : description="Keep the temporary native tblite CLI input and output files after the "// &
1073 : "comparison. This is mainly a debugging aid for inspecting the generated GEN geometry, the "// &
1074 : "native tblite gradient/virial file, the JSON output, and the CLI log.", &
1075 10502 : usage="KEEP_FILES T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1076 10502 : CALL section_add_keyword(section, keyword)
1077 10502 : CALL keyword_release(keyword)
1078 :
1079 : CALL keyword_create(keyword, __LOCATION__, name="ERROR_LIMIT", &
1080 : description="Tolerance for reporting reference CLI deviations. The value is applied to the "// &
1081 : "absolute CP2K-minus-native differences printed by the enabled energy, force, and virial "// &
1082 : "checks. Exceeding this limit produces a diagnostic warning, or an abort when STOP_ON_ERROR "// &
1083 : "is enabled.", &
1084 10502 : usage="ERROR_LIMIT 1.0E-8", default_r_val=1.0E-8_dp)
1085 10502 : CALL section_add_keyword(section, keyword)
1086 10502 : CALL keyword_release(keyword)
1087 :
1088 : CALL keyword_create(keyword, __LOCATION__, name="STOP_ON_ERROR", &
1089 : description="Abort the CP2K run if any enabled reference CLI comparison exceeds "// &
1090 : "ERROR_LIMIT. When disabled, CP2K prints the deviation but continues, which is useful for "// &
1091 : "exploratory diagnostics and regression-test probes.", &
1092 10502 : usage="STOP_ON_ERROR T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1093 10502 : CALL section_add_keyword(section, keyword)
1094 10502 : CALL keyword_release(keyword)
1095 :
1096 : CALL keyword_create(keyword, __LOCATION__, name="CHECK_ENERGY", &
1097 : description="Compare the CP2K/tblite total xTB energy with the energy obtained from the "// &
1098 : "native tblite reference run. This checks the Hamiltonian setup, SCC solution, static "// &
1099 : "repulsion/dispersion terms, charge and spin state, electronic temperature, and optional "// &
1100 : "PARAM file consistency for the one-shot reference geometry.", &
1101 10502 : usage="CHECK_ENERGY T", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1102 10502 : CALL section_add_keyword(section, keyword)
1103 10502 : CALL keyword_release(keyword)
1104 :
1105 : CALL keyword_create(keyword, __LOCATION__, name="CHECK_FORCES", &
1106 : description="Compare CP2K/tblite nuclear gradients with the gradients written by the "// &
1107 : "native tblite reference run. This is a sensitive check of derivative terms, including "// &
1108 : "repulsion, dispersion, electrostatic response, and coordination-number response. The "// &
1109 : "comparison uses the same geometry and model setup as the energy reference.", &
1110 10502 : usage="CHECK_FORCES T", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1111 10502 : CALL section_add_keyword(section, keyword)
1112 10502 : CALL keyword_release(keyword)
1113 :
1114 : CALL keyword_create(keyword, __LOCATION__, name="CHECK_VIRIAL", &
1115 : description="Compare CP2K/tblite virial with the virial written by the native tblite "// &
1116 : "reference run. This is a diagnostic for cell derivatives and stress-related terms. It is "// &
1117 : "disabled by default because virial conventions, finite periodicity, and the absence of "// &
1118 : "native CLI k-point sampling make this comparison more restrictive than the energy and "// &
1119 : "force checks.", &
1120 10502 : usage="CHECK_VIRIAL T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1121 10502 : CALL section_add_keyword(section, keyword)
1122 10502 : CALL keyword_release(keyword)
1123 :
1124 10502 : NULLIFY (subsection)
1125 10502 : CALL create_xtb_reference_cli_guess_section(subsection)
1126 10502 : CALL section_add_subsection(section, subsection)
1127 10502 : CALL section_release(subsection)
1128 :
1129 10502 : NULLIFY (subsection)
1130 10502 : CALL create_xtb_reference_cli_param_section(subsection)
1131 10502 : CALL section_add_subsection(section, subsection)
1132 10502 : CALL section_release(subsection)
1133 :
1134 10502 : NULLIFY (subsection)
1135 10502 : CALL create_xtb_reference_cli_fit_section(subsection)
1136 10502 : CALL section_add_subsection(section, subsection)
1137 10502 : CALL section_release(subsection)
1138 :
1139 10502 : NULLIFY (subsection)
1140 10502 : CALL create_xtb_reference_cli_tagdiff_section(subsection)
1141 10502 : CALL section_add_subsection(section, subsection)
1142 10502 : CALL section_release(subsection)
1143 :
1144 10502 : NULLIFY (subsection)
1145 10502 : CALL create_xtb_reference_cli_solvation_section(subsection)
1146 10502 : CALL section_add_subsection(section, subsection)
1147 10502 : CALL section_release(subsection)
1148 :
1149 10502 : END SUBROUTINE create_xtb_reference_cli_section
1150 :
1151 : ! **************************************************************************************************
1152 : !> \brief Creates the &REFERENCE_CLI%GUESS_CLI section for native tblite guess.
1153 : !> \param section section to create
1154 : ! **************************************************************************************************
1155 10502 : SUBROUTINE create_xtb_reference_cli_guess_section(section)
1156 : TYPE(section_type), POINTER :: section
1157 :
1158 : TYPE(keyword_type), POINTER :: keyword
1159 :
1160 10502 : CPASSERT(.NOT. ASSOCIATED(section))
1161 : CALL section_create(section, __LOCATION__, name="GUESS_CLI", &
1162 : description="Run the native tblite guess subcommand as an auxiliary REFERENCE_CLI "// &
1163 : "diagnostic. The command executes tblite guess on the generated GEN geometry by default and "// &
1164 : "prints the initializing charges and dipole moments. CP2K forwards the surrounding charge "// &
1165 : "and multiplicity as native --charge and --spin. GLOBAL/PRINT_LEVEL controls native "// &
1166 : "--silent or --verbose exactly as for the main REFERENCE_CLI run command. This section is "// &
1167 : "diagnostic only; CP2K does not use the generated guess data to seed the production "// &
1168 : "calculation.", &
1169 10502 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1170 :
1171 10502 : NULLIFY (keyword)
1172 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1173 : description="Activates the native tblite guess auxiliary command when the section is "// &
1174 10502 : "present.", lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
1175 10502 : CALL section_add_keyword(section, keyword)
1176 10502 : CALL keyword_release(keyword)
1177 :
1178 : CALL keyword_create(keyword, __LOCATION__, name="METHOD", &
1179 : description="Initial-population method passed to native tblite guess as --method. SAD uses "// &
1180 : "superposed atomic densities, EEQ uses electronegativity equilibration, and CEH uses the "// &
1181 : "charge-extended Huckel guess. The default matches native tblite guess.", &
1182 : usage="METHOD (SAD|EEQ|CEH)", &
1183 : enum_c_vals=s2a("SAD", "EEQ", "CEH"), &
1184 : enum_i_vals=[tblite_guess_sad, tblite_guess_eeq, tblite_guess_ceh], &
1185 : enum_desc=s2a("Use the superposition of atomic densities guess.", &
1186 : "Use the electronegativity equilibration guess.", &
1187 : "Use the charge-extended Huckel guess."), &
1188 10502 : default_i_val=tblite_guess_ceh)
1189 10502 : CALL section_add_keyword(section, keyword)
1190 10502 : CALL keyword_release(keyword)
1191 :
1192 : CALL keyword_create(keyword, __LOCATION__, name="ELECTRONIC_TEMPERATURE_GUESS", &
1193 : description="Electronic temperature for native tblite guess --etemp-guess. This option is "// &
1194 : "used by the CEH guess in native tblite. A value of zero leaves tblite's own default "// &
1195 : "untouched.", usage="ELECTRONIC_TEMPERATURE_GUESS [K] 4000", &
1196 10502 : default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="K"), unit_str="K")
1197 10502 : CALL section_add_keyword(section, keyword)
1198 10502 : CALL keyword_release(keyword)
1199 :
1200 : CALL keyword_create(keyword, __LOCATION__, name="SOLVER", &
1201 : description="Electronic solver passed to native tblite guess as --solver. GVD is the "// &
1202 : "default generalized eigenvalue decomposition solver; GVR selects the alternative solver "// &
1203 : "exposed by tblite.", usage="SOLVER (GVD|GVR)", &
1204 : enum_c_vals=s2a("GVD", "GVR"), enum_i_vals=[tblite_solver_gvd, tblite_solver_gvr], &
1205 : enum_desc=s2a("Use the GVD electronic solver.", "Use the GVR electronic solver."), &
1206 10502 : default_i_val=tblite_solver_gvd)
1207 10502 : CALL section_add_keyword(section, keyword)
1208 10502 : CALL keyword_release(keyword)
1209 :
1210 : CALL keyword_create(keyword, __LOCATION__, name="EFIELD", &
1211 : description="Homogeneous electric field passed to native tblite guess as --efield. The "// &
1212 : "three components are given in V/Angstrom, matching native tblite.", &
1213 : usage="EFIELD 0.0 0.0 0.0", repeats=.FALSE., n_var=3, type_of_var=real_t, &
1214 10502 : default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp])
1215 10502 : CALL section_add_keyword(section, keyword)
1216 10502 : CALL keyword_release(keyword)
1217 :
1218 : CALL keyword_create(keyword, __LOCATION__, name="GRAD", &
1219 : description="Request native tblite guess --grad, evaluating the analytic gradient of the "// &
1220 10502 : "guessed charges.", usage="GRAD T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1221 10502 : CALL section_add_keyword(section, keyword)
1222 10502 : CALL keyword_release(keyword)
1223 :
1224 : CALL keyword_create(keyword, __LOCATION__, name="JSON", &
1225 : description="Filename passed to native tblite guess as --json. If the keyword is present "// &
1226 : "without a filename, CP2K uses tblite's CLI default name tblite.json. If omitted, CP2K does "// &
1227 : "not request JSON output for the auxiliary guess command.", &
1228 : usage="JSON tblite.json", n_var=1, type_of_var=char_t, default_c_val="", &
1229 10502 : lone_keyword_c_val="tblite.json")
1230 10502 : CALL section_add_keyword(section, keyword)
1231 10502 : CALL keyword_release(keyword)
1232 :
1233 : CALL keyword_create(keyword, __LOCATION__, name="INPUT_FORMAT", &
1234 : description="Input format hint passed to native tblite guess as --input. The default is GEN, "// &
1235 : "matching the temporary DFTB+ GEN geometry written by CP2K for the enclosing reference "// &
1236 : "calculation.", &
1237 10502 : usage="INPUT_FORMAT gen", n_var=1, type_of_var=char_t, default_c_val="gen")
1238 10502 : CALL section_add_keyword(section, keyword)
1239 10502 : CALL keyword_release(keyword)
1240 :
1241 : CALL keyword_create(keyword, __LOCATION__, name="INPUT_FILE", &
1242 : description="Positional input structure for native tblite guess. The file format must match "// &
1243 : "GUESS_CLI/INPUT_FORMAT. If omitted, CP2K uses the temporary GEN geometry written for the "// &
1244 : "enclosing REFERENCE_CLI calculation.", &
1245 10502 : usage="INPUT_FILE structure.gen", n_var=1, type_of_var=char_t, default_c_val="")
1246 10502 : CALL section_add_keyword(section, keyword)
1247 10502 : CALL keyword_release(keyword)
1248 :
1249 10502 : END SUBROUTINE create_xtb_reference_cli_guess_section
1250 :
1251 : ! **************************************************************************************************
1252 : !> \brief Creates the &REFERENCE_CLI%PARAM_CLI section for native tblite param.
1253 : !> \param section section to create
1254 : ! **************************************************************************************************
1255 10502 : SUBROUTINE create_xtb_reference_cli_param_section(section)
1256 : TYPE(section_type), POINTER :: section
1257 :
1258 : TYPE(keyword_type), POINTER :: keyword
1259 :
1260 10502 : CPASSERT(.NOT. ASSOCIATED(section))
1261 : CALL section_create(section, __LOCATION__, name="PARAM_CLI", &
1262 : description="Run the native tblite param subcommand as an auxiliary REFERENCE_CLI "// &
1263 : "diagnostic. The command inspects, imports, exports, or converts tblite parameter data. "// &
1264 : "If no INPUT_FILE is supplied, CP2K selects the surrounding XTB/TBLITE/METHOD as native "// &
1265 : "--method. If METHOD is specified here, it overrides only this auxiliary command.", &
1266 10502 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1267 :
1268 10502 : NULLIFY (keyword)
1269 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1270 : description="Activates the native tblite param auxiliary command when the section is "// &
1271 10502 : "present.", lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
1272 10502 : CALL section_add_keyword(section, keyword)
1273 10502 : CALL keyword_release(keyword)
1274 :
1275 : CALL keyword_create(keyword, __LOCATION__, name="METHOD", &
1276 : description="Base parametrization passed to native tblite param as --method. If omitted, "// &
1277 : "CP2K uses the surrounding XTB/TBLITE/METHOD.", &
1278 : usage="METHOD (GFN1|GFN2|IPEA1)", &
1279 : enum_c_vals=s2a("GFN1", "GFN2", "IPEA1"), &
1280 : enum_i_vals=[gfn1xtb, gfn2xtb, ipea1xtb], &
1281 : enum_desc=s2a("Use the GFN1-xTB base parametrization.", &
1282 : "Use the GFN2-xTB base parametrization.", &
1283 : "Use the IPEA1 base parametrization."), &
1284 10502 : default_i_val=gfn2xtb)
1285 10502 : CALL section_add_keyword(section, keyword)
1286 10502 : CALL keyword_release(keyword)
1287 :
1288 : CALL keyword_create(keyword, __LOCATION__, name="OUTPUT", &
1289 : description="Output parameter file passed to native tblite param as --output. If omitted, "// &
1290 : "native tblite writes to its default stream or file for the selected operation.", &
1291 10502 : usage="OUTPUT parameters.toml", n_var=1, type_of_var=char_t, default_c_val="")
1292 10502 : CALL section_add_keyword(section, keyword)
1293 10502 : CALL keyword_release(keyword)
1294 :
1295 : CALL keyword_create(keyword, __LOCATION__, name="INPUT_FILE", &
1296 : description="Optional positional input parameter file for native tblite param. If omitted, "// &
1297 : "the command operates on the selected built-in METHOD.", &
1298 10502 : usage="INPUT_FILE parameters.toml", n_var=1, type_of_var=char_t, default_c_val="")
1299 10502 : CALL section_add_keyword(section, keyword)
1300 10502 : CALL keyword_release(keyword)
1301 :
1302 10502 : END SUBROUTINE create_xtb_reference_cli_param_section
1303 :
1304 : ! **************************************************************************************************
1305 : !> \brief Creates the &REFERENCE_CLI%FIT_CLI section for native tblite fit.
1306 : !> \param section section to create
1307 : ! **************************************************************************************************
1308 10502 : SUBROUTINE create_xtb_reference_cli_fit_section(section)
1309 : TYPE(section_type), POINTER :: section
1310 :
1311 : TYPE(keyword_type), POINTER :: keyword
1312 :
1313 10502 : CPASSERT(.NOT. ASSOCIATED(section))
1314 : CALL section_create(section, __LOCATION__, name="FIT_CLI", &
1315 : description="Run the native tblite fit subcommand as an auxiliary REFERENCE_CLI diagnostic. "// &
1316 : "The command optimizes or dry-runs tblite parameters from a starting PARAM_FILE and a fit "// &
1317 : "settings INPUT_FILE. Because native fitting can be expensive and writes its own outputs, "// &
1318 : "the section is inactive unless explicitly present.", &
1319 10502 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1320 :
1321 10502 : NULLIFY (keyword)
1322 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1323 : description="Activates the native tblite fit auxiliary command when the section is present.", &
1324 10502 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
1325 10502 : CALL section_add_keyword(section, keyword)
1326 10502 : CALL keyword_release(keyword)
1327 :
1328 : CALL keyword_create(keyword, __LOCATION__, name="PARAM_FILE", &
1329 : description="Starting parameter file passed as the first positional argument to native "// &
1330 10502 : "tblite fit.", usage="PARAM_FILE start.toml", n_var=1, type_of_var=char_t, default_c_val="")
1331 10502 : CALL section_add_keyword(section, keyword)
1332 10502 : CALL keyword_release(keyword)
1333 :
1334 : CALL keyword_create(keyword, __LOCATION__, name="INPUT_FILE", &
1335 : description="Fit-settings input file passed as the second positional argument to native "// &
1336 10502 : "tblite fit.", usage="INPUT_FILE fit.toml", n_var=1, type_of_var=char_t, default_c_val="")
1337 10502 : CALL section_add_keyword(section, keyword)
1338 10502 : CALL keyword_release(keyword)
1339 :
1340 : CALL keyword_create(keyword, __LOCATION__, name="DRY_RUN", &
1341 : description="Pass native tblite fit --dry-run. This expands and checks the fit setup "// &
1342 : "without starting the optimization.", usage="DRY_RUN T", default_l_val=.FALSE., &
1343 10502 : lone_keyword_l_val=.TRUE.)
1344 10502 : CALL section_add_keyword(section, keyword)
1345 10502 : CALL keyword_release(keyword)
1346 :
1347 : CALL keyword_create(keyword, __LOCATION__, name="COPY", &
1348 : description="Filename passed to native tblite fit as --copy. Native tblite writes the full "// &
1349 : "representation of the fit input to this file, with defaults filled in and masks expanded.", &
1350 10502 : usage="COPY expanded-fit.toml", n_var=1, type_of_var=char_t, default_c_val="")
1351 10502 : CALL section_add_keyword(section, keyword)
1352 10502 : CALL keyword_release(keyword)
1353 :
1354 10502 : END SUBROUTINE create_xtb_reference_cli_fit_section
1355 :
1356 : ! **************************************************************************************************
1357 : !> \brief Creates the &REFERENCE_CLI%TAGDIFF_CLI section for native tblite tagdiff.
1358 : !> \param section section to create
1359 : ! **************************************************************************************************
1360 10502 : SUBROUTINE create_xtb_reference_cli_tagdiff_section(section)
1361 : TYPE(section_type), POINTER :: section
1362 :
1363 : TYPE(keyword_type), POINTER :: keyword
1364 :
1365 10502 : CPASSERT(.NOT. ASSOCIATED(section))
1366 : CALL section_create(section, __LOCATION__, name="TAGDIFF_CLI", &
1367 : description="Run the native tblite tagdiff auxiliary command. It compares an ACTUAL tagged "// &
1368 : "data file against a REFERENCE tagged data file and reports differences using the keys from "// &
1369 10502 : "the reference file.", n_keywords=1, n_subsections=0, repeats=.FALSE.)
1370 :
1371 10502 : NULLIFY (keyword)
1372 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1373 : description="Activates the native tblite tagdiff auxiliary command when the section is "// &
1374 10502 : "present.", lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
1375 10502 : CALL section_add_keyword(section, keyword)
1376 10502 : CALL keyword_release(keyword)
1377 :
1378 : CALL keyword_create(keyword, __LOCATION__, name="ACTUAL", &
1379 : description="Actual tagged data file passed as the first positional argument to native "// &
1380 10502 : "tblite tagdiff.", usage="ACTUAL actual.tag", n_var=1, type_of_var=char_t, default_c_val="")
1381 10502 : CALL section_add_keyword(section, keyword)
1382 10502 : CALL keyword_release(keyword)
1383 :
1384 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE", &
1385 : description="Reference tagged data file passed as the second positional argument to native "// &
1386 : "tblite tagdiff. Native tblite uses only keys present in this reference file.", &
1387 10502 : usage="REFERENCE reference.tag", n_var=1, type_of_var=char_t, default_c_val="")
1388 10502 : CALL section_add_keyword(section, keyword)
1389 10502 : CALL keyword_release(keyword)
1390 :
1391 : CALL keyword_create(keyword, __LOCATION__, name="FIT", &
1392 : description="Pass native tblite tagdiff --fit, producing output suitable for tblite fit.", &
1393 10502 : usage="FIT T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1394 10502 : CALL section_add_keyword(section, keyword)
1395 10502 : CALL keyword_release(keyword)
1396 :
1397 10502 : END SUBROUTINE create_xtb_reference_cli_tagdiff_section
1398 :
1399 : ! **************************************************************************************************
1400 : !> \brief Creates the &REFERENCE_CLI%IMPLICIT_SOLVATION section for native tblite.
1401 : !> \param section section to create
1402 : ! **************************************************************************************************
1403 10502 : SUBROUTINE create_xtb_reference_cli_solvation_section(section)
1404 : TYPE(section_type), POINTER :: section
1405 :
1406 : TYPE(keyword_type), POINTER :: keyword
1407 :
1408 10502 : CPASSERT(.NOT. ASSOCIATED(section))
1409 : CALL section_create(section, __LOCATION__, name="IMPLICIT_SOLVATION", &
1410 : description="Native tblite implicit-solvation settings for the external REFERENCE_CLI "// &
1411 : "diagnostic command. This section does not affect the production CP2K/tblite calculation. "// &
1412 : "The section is active when present; no additional enable keyword is needed. "// &
1413 : "CP2K aborts for fully three-dimensional periodic cells and prints a warning for one- or "// &
1414 : "two-dimensional periodic cells because native tblite's implicit-solvent models are mainly "// &
1415 : "molecular continuum-solvation diagnostics. "// &
1416 : "MODEL selects the native tblite run solvation switch: ALPB maps to --alpb, GBSA to --gbsa, "// &
1417 : "GBE to --gbe, GB to --gb, and CPCM to --cpcm. SOLVENT is the argument passed to that switch. "// &
1418 : "For ALPB and GBSA it must be a named solvent with tblite parameters; for GBE, GB, and CPCM "// &
1419 : "it can be either a named solvent or a dielectric constant written as a token such as 78.36. "// &
1420 : "BORN_KERNEL maps to --born-kernel and applies only to ALPB, GBSA, GBE, and GB; AUTO leaves "// &
1421 : "the native tblite model-dependent default untouched. SOLUTION_STATE maps to --solv-state "// &
1422 : "and is only supported for the parametrized named solvent ALPB/GBSA models; GSOLV leaves "// &
1423 : "the native tblite default untouched.", &
1424 10502 : n_keywords=4, repeats=.FALSE.)
1425 :
1426 10502 : NULLIFY (keyword)
1427 : CALL keyword_create(keyword, __LOCATION__, name="MODEL", &
1428 : description="Implicit-solvation model passed to native tblite run. ALPB selects the "// &
1429 : "parametrized analytical linearized Poisson-Boltzmann model with CDS and solution-state "// &
1430 : "shift support. GBSA selects the parametrized generalized Born surface-area model with CDS "// &
1431 : "and solution-state shift support. GBE selects finite-epsilon generalized Born/ALPB "// &
1432 : "electrostatics without the named-solvent CDS and shift terms. GB selects generalized Born "// &
1433 : "electrostatics without the named-solvent CDS and shift terms. CPCM selects tblite's "// &
1434 : "conductor-like polarizable continuum model.", &
1435 : usage="MODEL (ALPB|GBSA|GBE|GB|CPCM)", &
1436 : enum_c_vals=s2a("ALPB", "GBSA", "GBE", "GB", "CPCM"), &
1437 : enum_i_vals=[tblite_cli_solvation_alpb, tblite_cli_solvation_gbsa, &
1438 : tblite_cli_solvation_gbe, tblite_cli_solvation_gb, &
1439 : tblite_cli_solvation_cpcm], &
1440 : enum_desc=s2a("Use native tblite --alpb.", &
1441 : "Use native tblite --gbsa.", &
1442 : "Use native tblite --gbe.", &
1443 : "Use native tblite --gb.", &
1444 : "Use native tblite --cpcm."), &
1445 10502 : default_i_val=tblite_cli_solvation_alpb)
1446 10502 : CALL section_add_keyword(section, keyword)
1447 10502 : CALL keyword_release(keyword)
1448 :
1449 : CALL keyword_create(keyword, __LOCATION__, name="SOLVENT", &
1450 : description="Solvent argument passed to the selected native tblite solvation switch. "// &
1451 : "For MODEL ALPB and MODEL GBSA this must be a named solvent supported by tblite's "// &
1452 : "parametrized solvation data, for example water, acetone, methanol, thf, or toluene. "// &
1453 : "For MODEL GBE, MODEL GB, and MODEL CPCM this can also be a dielectric constant, for "// &
1454 : "example 78.36. Native tblite normalizes names by ignoring case, spaces, commas, and "// &
1455 : "hyphens before lookup.", &
1456 10502 : usage="SOLVENT water", n_var=1, type_of_var=char_t, default_c_val="")
1457 10502 : CALL section_add_keyword(section, keyword)
1458 10502 : CALL keyword_release(keyword)
1459 :
1460 : CALL keyword_create(keyword, __LOCATION__, name="BORN_KERNEL", &
1461 : description="Born interaction kernel passed to native tblite as --born-kernel. AUTO leaves "// &
1462 : "the native default untouched: tblite uses p16 for ALPB/GBE and still for GB/GBSA. P16 "// &
1463 : "selects the Lange p16 kernel, while STILL selects the classical Still kernel. This keyword "// &
1464 : "is not valid with MODEL CPCM because CPCM does not use the Born-kernel machinery.", &
1465 : usage="BORN_KERNEL (AUTO|P16|STILL)", &
1466 : enum_c_vals=s2a("AUTO", "P16", "STILL"), &
1467 : enum_i_vals=[tblite_cli_born_kernel_auto, tblite_cli_born_kernel_p16, &
1468 : tblite_cli_born_kernel_still], &
1469 : enum_desc=s2a("Use tblite's model-dependent default kernel.", &
1470 : "Use the Lange p16 Born kernel.", &
1471 : "Use the classical Still Born kernel."), &
1472 10502 : default_i_val=tblite_cli_born_kernel_auto)
1473 10502 : CALL section_add_keyword(section, keyword)
1474 10502 : CALL keyword_release(keyword)
1475 :
1476 : CALL keyword_create(keyword, __LOCATION__, name="SOLUTION_STATE", &
1477 : description="Solution-state convention passed to native tblite as --solv-state. GSOLV is "// &
1478 : "the default solvation free-energy convention. BAR1MOL applies the 1 bar ideal-gas to "// &
1479 : "1 mol/L liquid-solution shift. REFERENCE requests tblite's reference-state convention. "// &
1480 : "Native tblite supports non-default solution-state shifts only for named parametrized "// &
1481 : "ALPB/GBSA solvents, not for GBE, GB, or CPCM.", &
1482 : usage="SOLUTION_STATE (GSOLV|BAR1MOL|REFERENCE)", &
1483 : enum_c_vals=s2a("GSOLV", "BAR1MOL", "REFERENCE"), &
1484 : enum_i_vals=[tblite_cli_solution_state_gsolv, tblite_cli_solution_state_bar1mol, &
1485 : tblite_cli_solution_state_reference], &
1486 : enum_desc=s2a("Use tblite's default solvation free-energy convention.", &
1487 : "Apply the 1 bar ideal-gas to 1 mol/L solution shift.", &
1488 : "Use tblite's reference-state convention."), &
1489 10502 : default_i_val=tblite_cli_solution_state_gsolv)
1490 10502 : CALL section_add_keyword(section, keyword)
1491 10502 : CALL keyword_release(keyword)
1492 :
1493 10502 : END SUBROUTINE create_xtb_reference_cli_solvation_section
1494 :
1495 : END MODULE input_cp2k_tb
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