(git:d43dca4)
Loading...
Searching...
No Matches
input_cp2k_tb.F
Go to the documentation of this file.
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! **************************************************************************************************
14MODULE 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
58CONTAINS
59
60! **************************************************************************************************
61!> \brief ...
62!> \param section ...
63! **************************************************************************************************
64 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 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 citations=[porezag1995, seifert1996, elstner1998, zhechkov2005])
75
76 NULLIFY (subsection)
77 CALL create_dftb_parameter_section(subsection)
78 CALL section_add_subsection(section, subsection)
79 CALL section_release(subsection)
80
81 NULLIFY (subsection)
82 CALL create_tblite_mixer_section(subsection)
83 CALL section_add_subsection(section, subsection)
84 CALL section_release(subsection)
85
86 NULLIFY (keyword)
87 CALL keyword_create(keyword, __location__, name="self_consistent", &
88 description="Use self-consistent method", &
89 citations=[elstner1998], &
90 usage="SELF_CONSISTENT", default_l_val=.true.)
91 CALL section_add_keyword(section, keyword)
92 CALL keyword_release(keyword)
93
94 CALL keyword_create(keyword, __location__, name="orthogonal_basis", &
95 description="Assume orthogonal basis set", &
96 usage="ORTHOGONAL_BASIS", default_l_val=.false.)
97 CALL section_add_keyword(section, keyword)
98 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 "DO_EWALD is retained only as a debug override for the DFTB Ewald path.")
107 CALL section_add_keyword(section, keyword)
108 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 usage="DISPERSION", default_l_val=.false.)
114 CALL section_add_keyword(section, keyword)
115 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 usage="DIAGONAL_DFTB3", default_l_val=.false.)
121 CALL section_add_keyword(section, keyword)
122 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 usage="HB_SR_GAMMA", default_l_val=.false.)
129 CALL section_add_keyword(section, keyword)
130 CALL keyword_release(keyword)
131
132 CALL keyword_create(keyword, __location__, name="eps_disp", &
133 description="Define accuracy of dispersion interaction", &
134 usage="EPS_DISP", default_r_val=0.0001_dp)
135 CALL section_add_keyword(section, keyword)
136 CALL keyword_release(keyword)
137
138 CALL add_tb_scc_mixer_keywords(section, "CP2K-internal DFTB", &
139 "AUTO keeps the existing CP2K density/SCF mixing path for DFTB.")
140
141 END SUBROUTINE create_dftb_control_section
142
143! **************************************************************************************************
144!> \brief ...
145!> \param section ...
146! **************************************************************************************************
147 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 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 citations=[grimme2017])
158
159 NULLIFY (subsection)
160 CALL create_xtb_parameter_section(subsection)
161 CALL section_add_subsection(section, subsection)
162 CALL section_release(subsection)
163
164 CALL create_xtb_nonbonded_section(subsection)
165 CALL section_add_subsection(section, subsection)
166 CALL section_release(subsection)
167
168 CALL create_eeq_control_section(subsection)
169 CALL section_add_subsection(section, subsection)
170 CALL section_release(subsection)
171
172 CALL create_tblite_mixer_section(subsection)
173 CALL section_add_subsection(section, subsection)
174 CALL section_release(subsection)
175
176 CALL create_xtb_tblite_section(subsection)
177 CALL section_add_subsection(section, subsection)
178 CALL section_release(subsection)
179
180 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 default_i_val=gfn1xtb)
194 CALL section_add_keyword(section, keyword)
195 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 "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 "DO_EWALD is retained only as a debug override for the CP2K-internal xTB Ewald path.")
211 CALL section_add_keyword(section, keyword)
212 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 usage="STO_NG 3", default_i_val=6)
217 CALL section_add_keyword(section, keyword)
218 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 usage="HYDROGEN_STO_NG 3", default_i_val=4)
223 CALL section_add_keyword(section, keyword)
224 CALL keyword_release(keyword)
225
226 CALL keyword_create(keyword, __location__, name="USE_HALOGEN_CORRECTION", &
227 description="Use XB interaction term", &
228 usage="USE_HALOGEN_CORRECTION T", default_l_val=.true., lone_keyword_l_val=.true.)
229 CALL section_add_keyword(section, keyword)
230 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 usage="DO_NONBONDED T", default_l_val=.false., lone_keyword_l_val=.true.)
236 CALL section_add_keyword(section, keyword)
237 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 usage="VDW_POTENTIAL type", default_c_val="")
243 CALL section_add_keyword(section, keyword)
244 CALL keyword_release(keyword)
245
246 CALL keyword_create(keyword, __location__, name="COULOMB_INTERACTION", &
247 description="Use Coulomb interaction terms (electrostatics + TB3); for debug only", &
248 usage="COULOMB_INTERACTION T", default_l_val=.true., lone_keyword_l_val=.true.)
249 CALL section_add_keyword(section, keyword)
250 CALL keyword_release(keyword)
251
252 CALL keyword_create(keyword, __location__, name="COULOMB_LR", &
253 description="Use Coulomb LR (1/r) interaction terms; for debug only", &
254 usage="COULOMB_LR T", default_l_val=.true., lone_keyword_l_val=.true.)
255 CALL section_add_keyword(section, keyword)
256 CALL keyword_release(keyword)
257
258 CALL keyword_create(keyword, __location__, name="TB3_INTERACTION", &
259 description="Use TB3 interaction terms; for debug only", &
260 usage="TB3_INTERACTION T", default_l_val=.true., lone_keyword_l_val=.true.)
261 CALL section_add_keyword(section, keyword)
262 CALL keyword_release(keyword)
263
264 CALL keyword_create(keyword, __location__, name="CHECK_ATOMIC_CHARGES", &
265 description="Stop calculation if atomic charges are outside chemical range.", &
266 usage="CHECK_ATOMIC_CHARGES T", default_l_val=.true., lone_keyword_l_val=.true.)
267 CALL section_add_keyword(section, keyword)
268 CALL keyword_release(keyword)
269
270 CALL keyword_create(keyword, __location__, name="VARIATIONAL_DIPOLE", &
271 description="gfn0-xTB use dipole definition from energy derivative.", &
272 usage="VARIATIONAL_DIPOLE T", default_l_val=.false., lone_keyword_l_val=.true.)
273 CALL section_add_keyword(section, keyword)
274 CALL keyword_release(keyword)
275
276 CALL keyword_create(keyword, __location__, name="EPS_PAIRPOTENTIAL", &
277 description="Accuracy for the repulsive pair potential.", &
278 usage="EPS_PAIRPOTENTIAL 1.0E-8", default_r_val=1.0e-10_dp)
279 CALL section_add_keyword(section, keyword)
280 CALL keyword_release(keyword)
281
282 CALL keyword_create(keyword, __location__, name="EN_SHIFT_TYPE", &
283 description="Shift function for electronegativity in EEQ method. "// &
284 "[Select/Molecule/Crystal] Default Select from periodicity.", &
285 usage="EN_SHIFT_TYPE [Select/Molecule/Crystal]", &
286 n_var=1, type_of_var=char_t, default_c_val="Molecule")
287 CALL section_add_keyword(section, keyword)
288 CALL keyword_release(keyword)
289
290 END SUBROUTINE create_xtb_control_section
291
292! **************************************************************************************************
293!> \brief ...
294!> \param section ...
295! **************************************************************************************************
296 SUBROUTINE create_dftb_parameter_section(section)
297
298 TYPE(section_type), POINTER :: section
299
300 TYPE(keyword_type), POINTER :: keyword
301
302 cpassert(.NOT. ASSOCIATED(section))
303
304 CALL section_create(section, __location__, name="PARAMETER", &
305 description="Information on where to find DFTB parameters", &
306 n_keywords=1, n_subsections=0, repeats=.false.)
307
308 NULLIFY (keyword)
309 CALL keyword_create(keyword, __location__, name="SK_FILE", &
310 description="Define parameter file for atom pair", &
311 usage="SK_FILE a1 a2 filename", &
312 n_var=3, type_of_var=char_t, repeats=.true.)
313 CALL section_add_keyword(section, keyword)
314 CALL keyword_release(keyword)
315
316 CALL keyword_create(keyword, __location__, name="PARAM_FILE_PATH", &
317 description="Specify the directory with the DFTB parameter files. "// &
318 "Used in combination with the filenames specified in the file "// &
319 "given in PARAM_FILE_NAME.", usage="PARAM_FILE_PATH pathname", &
320 n_var=1, type_of_var=char_t, default_c_val="./")
321 CALL section_add_keyword(section, keyword)
322 CALL keyword_release(keyword)
323
324 CALL keyword_create(keyword, __location__, name="PARAM_FILE_NAME", &
325 description="Specify file that contains the names of "// &
326 "Slater-Koster tables: A plain text file, each line has the "// &
327 'format "ATOM1 ATOM2 filename.spl".', &
328 usage="PARAM_FILE_NAME filename", &
329 n_var=1, type_of_var=char_t, default_c_val="")
330 CALL section_add_keyword(section, keyword)
331 CALL keyword_release(keyword)
332
333 CALL keyword_create(keyword, __location__, name="DISPERSION_TYPE", &
334 description="Use dispersion correction of the specified type."// &
335 " Dispersion correction has to be switched on in the DFTB section.", &
336 usage="DISPERSION_TYPE (UFF|D3|D3(BJ)|D2)", &
337 enum_c_vals=s2a("UFF", "D3", "D3(BJ)", "D2"), &
338 enum_i_vals=[dispersion_uff, dispersion_d3, dispersion_d3bj, dispersion_d2], &
339 enum_desc=s2a("Uses the UFF force field for a pair potential dispersion correction.", &
340 "Uses the Grimme D3 method (simplified) for a pair potential dispersion correction.", &
341 "Uses the Grimme D3 method (simplified) with Becke-Johnson attenuation.", &
342 "Uses the Grimme D2 method for pair potential dispersion correction."), &
343 default_i_val=dispersion_uff)
344 CALL section_add_keyword(section, keyword)
345 CALL keyword_release(keyword)
346
347 CALL keyword_create(keyword, __location__, name="UFF_FORCE_FIELD", &
348 description="Name of file with UFF parameters that will be used "// &
349 "for the dispersion correction. Needs to be specified when "// &
350 "DISPERSION==.TRUE., otherwise cp2k crashes with a Segmentation "// &
351 "Fault.", usage="UFF_FORCE_FIELD filename", &
352 n_var=1, type_of_var=char_t, default_c_val="")
353 CALL section_add_keyword(section, keyword)
354 CALL keyword_release(keyword)
355
356 CALL keyword_create(keyword, __location__, name="DISPERSION_PARAMETER_FILE", &
357 description="Specify file that contains the atomic dispersion "// &
358 "parameters for the D3 method", &
359 usage="DISPERSION_PARAMETER_FILE filename", &
360 n_var=1, type_of_var=char_t, default_c_val="")
361 CALL section_add_keyword(section, keyword)
362 CALL keyword_release(keyword)
363
364 CALL keyword_create(keyword, __location__, name="DISPERSION_RADIUS", &
365 description="Define radius of dispersion interaction", &
366 usage="DISPERSION_RADIUS", default_r_val=15._dp)
367 CALL section_add_keyword(section, keyword)
368 CALL keyword_release(keyword)
369
370 CALL keyword_create(keyword, __location__, name="COORDINATION_CUTOFF", &
371 description="Define cutoff for coordination number calculation", &
372 usage="COORDINATION_CUTOFF", default_r_val=1.e-6_dp)
373 CALL section_add_keyword(section, keyword)
374 CALL keyword_release(keyword)
375
376 CALL keyword_create(keyword, __location__, name="D3_SCALING", &
377 description="Scaling parameters (s6,sr6,s8) for the D3 dispersion method,", &
378 usage="D3_SCALING 1.0 1.0 1.0", n_var=3, default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp])
379 CALL section_add_keyword(section, keyword)
380 CALL keyword_release(keyword)
381
382 CALL keyword_create(keyword, __location__, name="D3BJ_SCALING", &
383 description="Scaling parameters (s6,a1,s8,a2) for the D3(BJ) dispersion method,", &
384 usage="D3BJ_SCALING 1.0 1.0 1.0 1.0", n_var=4, &
385 default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp])
386 CALL section_add_keyword(section, keyword)
387 CALL keyword_release(keyword)
388
389 CALL keyword_create(keyword, __location__, name="D2_SCALING", &
390 description="Scaling parameter for the D2 dispersion method,", &
391 usage="D2_SCALING 1.0", default_r_val=1.0_dp)
392 CALL section_add_keyword(section, keyword)
393 CALL keyword_release(keyword)
394
395 CALL keyword_create(keyword, __location__, name="D2_EXP_PRE", &
396 description="Exp prefactor for damping for the D2 dispersion method,", &
397 usage="D2_EXP_PRE 2.0", default_r_val=2.0_dp)
398 CALL section_add_keyword(section, keyword)
399 CALL keyword_release(keyword)
400
401 CALL keyword_create(keyword, __location__, name="HB_SR_PARAM", &
402 description="Uses a modified version for the GAMMA within the SCC-DFTB scheme, "// &
403 "specifically tuned for hydrogen bonds. Specify the exponent used in the exponential.", &
404 usage="HB_SR_PARAM {real}", default_r_val=4.0_dp)
405 CALL section_add_keyword(section, keyword)
406 CALL keyword_release(keyword)
407
408 END SUBROUTINE create_dftb_parameter_section
409
410! **************************************************************************************************
411!> \brief ...
412!> \param section ...
413! **************************************************************************************************
414 SUBROUTINE create_xtb_parameter_section(section)
415
416 TYPE(section_type), POINTER :: section
417
418 TYPE(keyword_type), POINTER :: keyword
419
420 cpassert(.NOT. ASSOCIATED(section))
421
422 CALL section_create(section, __location__, name="PARAMETER", &
423 description="Information on and where to find xTB parameters", &
424 n_keywords=1, n_subsections=0, repeats=.false.)
425
426 NULLIFY (keyword)
427 CALL keyword_create(keyword, __location__, name="PARAM_FILE_PATH", &
428 description="Specify the directory with the xTB parameter file. ", &
429 usage="PARAM_FILE_PATH pathname", &
430 n_var=1, type_of_var=char_t, default_c_val="")
431 CALL section_add_keyword(section, keyword)
432 CALL keyword_release(keyword)
433
434 CALL keyword_create(keyword, __location__, name="PARAM_FILE_NAME", &
435 description="Specify file that contains all xTB default parameters. ", &
436 usage="PARAM_FILE_NAME filename", &
437 n_var=1, type_of_var=char_t, default_c_val="xTB_parameters")
438 CALL section_add_keyword(section, keyword)
439 CALL keyword_release(keyword)
440
441 CALL keyword_create(keyword, __location__, name="DISPERSION_PARAMETER_FILE", &
442 description="Specify file that contains the atomic dispersion "// &
443 "parameters for the D3 method", &
444 usage="DISPERSION_PARAMETER_FILE filename", &
445 n_var=1, type_of_var=char_t, default_c_val="dftd3.dat")
446 CALL section_add_keyword(section, keyword)
447 CALL keyword_release(keyword)
448
449 CALL keyword_create(keyword, __location__, name="DISPERSION_RADIUS", &
450 description="Define radius of dispersion interaction", &
451 usage="DISPERSION_RADIUS", default_r_val=15._dp)
452 CALL section_add_keyword(section, keyword)
453 CALL keyword_release(keyword)
454
455 CALL keyword_create(keyword, __location__, name="COORDINATION_CUTOFF", &
456 description="Define cutoff for coordination number calculation", &
457 usage="COORDINATION_CUTOFF", default_r_val=1.e-6_dp)
458 CALL section_add_keyword(section, keyword)
459 CALL keyword_release(keyword)
460
461 CALL keyword_create(keyword, __location__, name="D3BJ_SCALING", &
462 description="Scaling parameters (s6,s8) for the D3 dispersion method.", &
463 usage="D3BJ_SCALING 1.0 2.4", n_var=2, default_r_vals=[1.0_dp, 2.4_dp])
464 CALL section_add_keyword(section, keyword)
465 CALL keyword_release(keyword)
466
467 CALL keyword_create(keyword, __location__, name="D3BJ_PARAM", &
468 description="Becke-Johnson parameters (a1, a2 for the D3 dispersion method.", &
469 usage="D3BJ_PARAM 0.63 5.0", n_var=2, default_r_vals=[0.63_dp, 5.0_dp])
470 CALL section_add_keyword(section, keyword)
471 CALL keyword_release(keyword)
472
473 CALL keyword_create(keyword, __location__, name="HUCKEL_CONSTANTS", &
474 description="Huckel parameters (s, p, d, sp, 2sH).", &
475 usage="HUCKEL_CONSTANTS 1.85 2.25 2.00 2.08 2.85", n_var=5, &
476 default_r_vals=[1.85_dp, 2.25_dp, 2.00_dp, 2.08_dp, 2.85_dp])
477 CALL section_add_keyword(section, keyword)
478 CALL keyword_release(keyword)
479
480 CALL keyword_create(keyword, __location__, name="COULOMB_CONSTANTS", &
481 description="Scaling parameters for Coulomb interactions (electrons, nuclei).", &
482 usage="COULOMB_CONSTANTS 2.00 1.50", n_var=2, &
483 default_r_vals=[2.00_dp, 1.50_dp])
484 CALL section_add_keyword(section, keyword)
485 CALL keyword_release(keyword)
486
487 CALL keyword_create(keyword, __location__, name="CN_CONSTANTS", &
488 description="Scaling parameters for Coordination number correction term.", &
489 usage="CN_CONSTANTS 0.006 -0.003 -0.005", n_var=3, &
490 default_r_vals=[0.006_dp, -0.003_dp, -0.005_dp])
491 CALL section_add_keyword(section, keyword)
492 CALL keyword_release(keyword)
493
494 CALL keyword_create(keyword, __location__, name="EN_CONSTANTS", &
495 description="Scaling parameters for electronegativity correction term.", &
496 usage="EN_CONSTANTS -0.007 0.000 0.000", n_var=3, &
497 default_r_vals=[-0.007_dp, 0.000_dp, 0.000_dp])
498 CALL section_add_keyword(section, keyword)
499 CALL keyword_release(keyword)
500
501 CALL keyword_create(keyword, __location__, name="BEN_CONSTANT", &
502 description="Scaling parameter for electronegativity correction term.", &
503 usage="BEN_CONSTANT 4.0", n_var=1, &
504 default_r_val=4.0_dp)
505 CALL section_add_keyword(section, keyword)
506 CALL keyword_release(keyword)
507
508 CALL keyword_create(keyword, __location__, name="ENSCALE", &
509 description="Scaling parameter repulsive energy (dEN in exponential).", &
510 usage="ENSCALE 0.01", n_var=1, &
511 default_r_val=0.0_dp)
512 CALL section_add_keyword(section, keyword)
513 CALL keyword_release(keyword)
514
515 CALL keyword_create(keyword, __location__, name="HALOGEN_BINDING", &
516 description="Scaling parameters for electronegativity correction term.", &
517 usage="HALOGEN_BINDING 1.30 0.44", n_var=2, default_r_vals=[1.30_dp, 0.44_dp])
518 CALL section_add_keyword(section, keyword)
519 CALL keyword_release(keyword)
520
521 CALL keyword_create(keyword, __location__, name="KAB_PARAM", &
522 description="Specifies the specific Kab value for types A and B.", &
523 usage="KAB_PARAM kind1 kind2 value ", repeats=.true., &
524 n_var=-1, type_of_var=char_t)
525 CALL section_add_keyword(section, keyword)
526 CALL keyword_release(keyword)
527
528 CALL keyword_create(keyword, __location__, name="XB_RADIUS", &
529 description="Specifies the radius [Bohr] of the XB pair interaction in xTB.", &
530 usage="XB_RADIUS 20.0 ", repeats=.false., &
531 n_var=1, default_r_val=20.0_dp)
532 CALL section_add_keyword(section, keyword)
533 CALL keyword_release(keyword)
534
535 CALL keyword_create(keyword, __location__, name="COULOMB_SR_CUT", &
536 description="Maximum range of short range part of Coulomb interaction.", &
537 usage="COULOMB_SR_CUT 20.0 ", repeats=.false., &
538 n_var=1, default_r_val=20.0_dp)
539 CALL section_add_keyword(section, keyword)
540 CALL keyword_release(keyword)
541
542 CALL keyword_create(keyword, __location__, name="COULOMB_SR_EPS", &
543 description="Cutoff for short range part of Coulomb interaction.", &
544 usage="COULOMB_SR_EPS 1.E-3 ", repeats=.false., &
545 n_var=1, default_r_val=1.0e-03_dp)
546 CALL section_add_keyword(section, keyword)
547 CALL keyword_release(keyword)
548
549 CALL keyword_create(keyword, __location__, name="SRB_PARAMETER", &
550 description="SRB parameters (ksrb, esrb, gscal, c1, c2, shift).", &
551 usage="SRB_PARAMETER -0.0129 3.48 0.51 -1.71 2.11 0.0537", n_var=6, &
552 default_r_vals=[-0.0129_dp, 3.4847_dp, 0.5097_dp, &
553 -1.70549806_dp, 2.10878369_dp, 0.0537_dp])
554 CALL section_add_keyword(section, keyword)
555 CALL keyword_release(keyword)
556
557 END SUBROUTINE create_xtb_parameter_section
558! **************************************************************************************************
559!> \brief ...
560!> \param section ...
561! **************************************************************************************************
562 SUBROUTINE create_xtb_nonbonded_section(section)
563 TYPE(section_type), POINTER :: section
564
565 TYPE(keyword_type), POINTER :: keyword
566 TYPE(section_type), POINTER :: subsection
567
568 cpassert(.NOT. ASSOCIATED(section))
569 CALL section_create(section, __location__, name="NONBONDED", &
570 description="This section specifies the input parameters for NON-BONDED interactions.", &
571 n_keywords=1, n_subsections=0, repeats=.false.)
572 NULLIFY (subsection)
573
574 CALL create_genpot_section(subsection)
575 CALL section_add_subsection(section, subsection)
576 CALL section_release(subsection)
577
578 NULLIFY (keyword)
579 CALL keyword_create(keyword, __location__, name="DX", &
580 description="Parameter used for computing the derivative with the Ridders' method.", &
581 usage="DX <REAL>", default_r_val=0.1_dp, unit_str="bohr")
582 CALL section_add_keyword(section, keyword)
583 CALL keyword_release(keyword)
584
585 CALL keyword_create(keyword, __location__, name="ERROR_LIMIT", &
586 description="Checks that the error in computing the derivative is not larger than "// &
587 "the value set; in case error is larger a warning message is printed.", &
588 usage="ERROR_LIMIT <REAL>", default_r_val=1.0e-12_dp)
589 CALL section_add_keyword(section, keyword)
590 CALL keyword_release(keyword)
591
592 END SUBROUTINE create_xtb_nonbonded_section
593! **************************************************************************************************
594!> \brief Creates the &TBLITE section
595!> \param section the section to create
596!> \author JVP
597! **************************************************************************************************
598 SUBROUTINE create_xtb_tblite_section(section)
599 TYPE(section_type), POINTER :: section
600
601 TYPE(keyword_type), POINTER :: keyword
602 TYPE(section_type), POINTER :: subsection
603
604 cpassert(.NOT. ASSOCIATED(section))
605 CALL section_create(section, __location__, name="TBLITE", &
606 description="Section used to specify options for an xTB computation using tblite. "// &
607 "This section is required when XTB/GFN_TYPE is set to TBLITE. "// &
608 "Periodicity follows SUBSYS/CELL/PERIODIC; the deprecated XTB/DO_EWALD keyword "// &
609 "is read consistently with CP2K-internal xTB for diagnostics/debugging. "// &
610 "Initial densities and restarts are controlled by the regular CP2K SCF settings, "// &
611 "for example DFT/SCF/SCF_GUESS, not by a separate tblite guess in this section. "// &
612 "Spin-polarized CP2K/tblite calculations are selected with the regular DFT/UKS keyword "// &
613 "or its LSD/SPIN_POLARIZED aliases; DFT/MULTIPLICITY sets the number of unpaired "// &
614 "electrons. UKS uses tblite's spin-polarized Hamiltonian; AUTO selects the native tblite "// &
615 "SCC mixer for XTB/GFN_TYPE TBLITE, while SCC_MIXER CP2K mixes both total-charge and "// &
616 "magnetization SCC variables through CP2K's TB charge-mixing infrastructure. Native "// &
617 "tblite SCC convergence follows ACCURACY; SCC_MIXER CP2K follows the regular CP2K "// &
618 "SCF convergence settings such as DFT/SCF/EPS_SCF. With QS/LS_SCF, CP2K disables the "// &
619 "separate SCC-variable mixer and lets LS_SCF optimize the density matrix directly. "// &
620 "The same direct SCC-variable update is available for Gamma-point OT calculations, "// &
621 "where smearing and ADDED_MOS are not supported.", &
622 n_keywords=1, n_subsections=1, repeats=.false., citations=[katbashev2025])
623
624 NULLIFY (keyword)
625 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
626 description="Marks the tblite options section as present. The actual switch to the tblite "// &
627 "backend is XTB/GFN_TYPE TBLITE; this section then collects the numerical model, SCC "// &
628 "mixing, and optional native-reference settings used by that backend.", &
629 lone_keyword_l_val=.true., default_l_val=.false.)
630 CALL section_add_keyword(section, keyword)
631 CALL keyword_release(keyword)
632
633 NULLIFY (keyword)
634 CALL keyword_create(keyword, __location__, name="METHOD", &
635 description="Selects the xTB Hamiltonian model used by tblite. Without PARAM this chooses "// &
636 "one of tblite's built-in parametrizations, including the basis, reference occupations, "// &
637 "repulsion, dispersion, electrostatic, and coordination-number dependent terms. When PARAM "// &
638 "is given, METHOD remains the declared model family that the custom parametrization is "// &
639 "expected to implement and that CP2K uses for method-dependent setup and diagnostics.", &
640 usage="METHOD (GFN1|GFN2|IPEA1)", &
641 enum_c_vals=s2a("GFN1", "GFN2", "IPEA1"), &
642 enum_i_vals=[gfn1xtb, gfn2xtb, ipea1xtb], &
643 enum_desc=s2a("Uses the GFN1-XTB method by Grimme.", &
644 "Uses the GFN2-XTB method by Grimme.", &
645 "Uses the IPEA1 method by Grimme."), &
646 default_i_val=gfn2xtb)
647 CALL section_add_keyword(section, keyword)
648 CALL keyword_release(keyword)
649
650 CALL keyword_create(keyword, __location__, name="PARAM", &
651 description="Custom tblite parametrization file. The file is read by tblite and used to "// &
652 "construct the xTB calculator instead of the built-in parameter table for METHOD. It may "// &
653 "therefore change model constants such as Hamiltonian, repulsion, dispersion, electrostatic, "// &
654 "and coordination-number response parameters. It does not change the CP2K charge, spin, "// &
655 "cell, k-point, or SCF setup. The parametrization must be compatible with the selected "// &
656 "METHOD; CP2K does not reinterpret or validate the physical content of the file.", &
657 usage="PARAM filename", n_var=1, type_of_var=char_t, default_c_val="")
658 CALL section_add_keyword(section, keyword)
659 CALL keyword_release(keyword)
660
661 NULLIFY (keyword)
662 CALL keyword_create(keyword, __location__, name="ACCURACY", &
663 description="Numerical accuracy factor for the CP2K/tblite backend. This scales tblite's "// &
664 "internal accuracy-dependent thresholds. With the native tblite SCC mixer, this is the "// &
665 "user-visible convergence control and corresponds to native tblite's --acc setting. With "// &
666 "SCC_MIXER CP2K, SCF convergence instead follows DFT/SCF/EPS_SCF; ACCURACY still controls "// &
667 "the tblite numerical setup, such as the distance cutoff used to build the xTB basis and "// &
668 "neighbor data. "// &
669 "The default matches native tblite. Smaller values make the calculation tighter and usually "// &
670 "more expensive; larger values loosen the numerical setup and can affect energies, forces, "// &
671 "and stress. Native REFERENCE_CLI diagnostics inherit this value so the production and "// &
672 "external reference calculations use the same accuracy setting.", &
673 usage="ACCURACY 1.0", default_r_val=1.0_dp)
674 CALL section_add_keyword(section, keyword)
675 CALL keyword_release(keyword)
676
677 NULLIFY (keyword)
678 CALL keyword_create(keyword, __location__, name="REFERENCE_CLI", &
679 description="Enable an optional diagnostic comparison against an external native tblite "// &
680 "command line calculation. CP2K writes the current geometry, charge, spin, method, optional "// &
681 "PARAM file, electronic temperature, and requested reference settings to temporary files, "// &
682 "runs the external program, and compares the resulting energy, gradient, and optionally "// &
683 "virial with the CP2K/tblite values. This check is meant for debugging backend consistency, "// &
684 "not for production sampling. The native tblite CLI exposes only an electronic temperature "// &
685 "for the occupation broadening; if CP2K uses another smearing method, the reference run "// &
686 "prints a warning and uses Fermi-Dirac smearing with the CP2K electronic temperature. "// &
687 "If true, the XTB/TBLITE/REFERENCE_CLI section must be present. "// &
688 "The check is also enabled whenever that section is present. It is skipped for CP2K "// &
689 "multi-k-point calculations, because the native tblite CLI does not reproduce CP2K KPOINTS "// &
690 "sampling.", &
691 usage="REFERENCE_CLI", default_l_val=.false., lone_keyword_l_val=.true.)
692 CALL section_add_keyword(section, keyword)
693 CALL keyword_release(keyword)
694
695 NULLIFY (subsection)
696 CALL create_xtb_reference_cli_section(subsection)
697 CALL section_add_subsection(section, subsection)
698 CALL section_release(subsection)
699
700 END SUBROUTINE create_xtb_tblite_section
701
702! **************************************************************************************************
703!> \brief Creates the common &TBLITE_MIXER section for TB SCC-variable mixing.
704!> \param section section to create
705! **************************************************************************************************
706 SUBROUTINE create_tblite_mixer_section(section)
707 TYPE(section_type), POINTER :: section
708
709 TYPE(keyword_type), POINTER :: keyword
710
711 cpassert(.NOT. ASSOCIATED(section))
712 CALL section_create(section, __location__, name="TBLITE_MIXER", &
713 description="Controls tblite's modified Broyden SCC-variable mixer when SCC_MIXER is set "// &
714 "to TBLITE, either explicitly or through AUTO where AUTO selects tblite. The mixer "// &
715 "variables are the self-consistent "// &
716 "xTB/DFTB populations and, for methods that require them, atomic multipoles. ITERATIONS "// &
717 "limits the number of tblite SCC-mixer updates, while MEMORY controls how many previous "// &
718 "Broyden update vectors are retained. These are independent quantities when MEMORY is set "// &
719 "explicitly; otherwise MEMORY follows ITERATIONS, matching the tblite library default. "// &
720 "DAMPING controls the size of the retained population/multipole update. OMEGA0, "// &
721 "MIN_WEIGHT, MAX_WEIGHT, and WEIGHT_FACTOR expose tblite's modified-Broyden weighting "// &
722 "constants. ITERATIONS is the tblite-side SCC-mixer update limit and defaults to the "// &
723 "native tblite value of 250. When SCC_MIXER is explicitly set to TBLITE, CP2K also "// &
724 "sets the regular DFT/SCF/MAX_SCF limit to ITERATIONS so that the tblite SCC cycle is "// &
725 "not truncated by CP2K's default SCF limit. With SCC_MIXER AUTO or CP2K, DFT/SCF/MAX_SCF "// &
726 "keeps its normal CP2K meaning. This section configures the tblite SCC mixer, not the "// &
727 "regular CP2K charge mixer. With SCC_MIXER CP2K, the CP2K-side SCC-variable mixer is "// &
728 "controlled by DFT/SCF/MIXING. With QS/LS_SCF, this section is ignored and CP2K resets "// &
729 "SCC_MIXER to NONE internally, because LS_SCF performs the density-matrix optimization "// &
730 "instead of a separate SCC-variable mixing step. Native tblite "// &
731 "REFERENCE_CLI diagnostics inherit this section. ITERATIONS and SOLVER are representable "// &
732 "by tblite run directly; CP2K reports inherited MEMORY, DAMPING, or Broyden-weight settings "// &
733 "that native tblite CLI cannot reproduce.", &
734 n_keywords=1, repeats=.false.)
735
736 NULLIFY (keyword)
737 CALL keyword_create(keyword, __location__, name="ITERATIONS", &
738 description="Maximum number of tblite SCC-mixer updates. This is the tblite-side SCC "// &
739 "iteration limit, matching native tblite's --iterations setting for reference CLI "// &
740 "diagnostics. For explicit SCC_MIXER TBLITE runs, CP2K synchronizes DFT/SCF/MAX_SCF to "// &
741 "this value. For SCC_MIXER AUTO or CP2K, DFT/SCF/MAX_SCF remains the normal CP2K "// &
742 "SCF-loop iteration limit. ITERATIONS is independent of MEMORY, which controls the "// &
743 "Broyden history length.", &
744 usage="ITERATIONS 250", default_i_val=tblite_mixer_iterations_default)
745 CALL section_add_keyword(section, keyword)
746 CALL keyword_release(keyword)
747
748 CALL keyword_create(keyword, __location__, name="MEMORY", &
749 description="Number of previous modified-Broyden update vectors kept by the tblite SCC "// &
750 "mixer. This is a history length, not an iteration limit. Larger values retain more "// &
751 "history and use more memory; smaller values reduce the history and can be more robust for "// &
752 "difficult SCC cycles. A value of zero means library default: inherit ITERATIONS, as native "// &
753 "tblite does when it constructs the Broyden mixer from calc%max_iter.", &
754 usage="MEMORY 250", default_i_val=tblite_mixer_memory_inherit)
755 CALL section_add_keyword(section, keyword)
756 CALL keyword_release(keyword)
757
758 CALL keyword_create(keyword, __location__, name="SOLVER", &
759 description="Electronic eigensolver selected for native tblite SCC calculations where "// &
760 "tblite owns the electronic solve, and forwarded to native REFERENCE_CLI diagnostics as "// &
761 "tblite run --solver. GVD is tblite's default LAPACK divide-and-conquer generalized "// &
762 "symmetric eigensolver. GVR selects LAPACK's relatively robust generalized symmetric "// &
763 "eigensolver. Production CP2K/tblite calculations still use CP2K's electronic "// &
764 "diagonalization machinery.", &
765 usage="SOLVER (GVD|GVR)", &
766 enum_c_vals=s2a("GVD", "GVR"), &
767 enum_i_vals=[tblite_solver_gvd, tblite_solver_gvr], &
768 enum_desc=s2a("Use LAPACK's divide-and-conquer generalized symmetric eigensolver.", &
769 "Use LAPACK's relatively robust generalized symmetric eigensolver."), &
770 default_i_val=tblite_solver_gvd)
771 CALL section_add_keyword(section, keyword)
772 CALL keyword_release(keyword)
773
774 CALL keyword_create(keyword, __location__, name="DAMPING", &
775 description="Damping parameter for the tblite modified Broyden SCC mixer. It controls the "// &
776 "size of the population/multipole update retained by the native tblite mixer between SCC "// &
777 "iterations. Smaller values damp oscillatory SCC cycles more strongly but may slow "// &
778 "convergence; larger values can accelerate well-behaved cases but may destabilize difficult "// &
779 "ones. For CP2K-internal GFN1-xTB UKS k-point calculations with explicit SCC_MIXER TBLITE, "// &
780 "CP2K uses a conservative damping of 0.25 unless DAMPING is set explicitly.", &
781 usage="DAMPING 0.4", default_r_val=tblite_mixer_damping_default)
782 CALL section_add_keyword(section, keyword)
783 CALL keyword_release(keyword)
784
785 CALL keyword_create(keyword, __location__, name="OMEGA0", &
786 description="Regularization weight added to the diagonal of tblite's modified-Broyden "// &
787 "linear system. The default matches the hard-coded value in native tblite and damps nearly "// &
788 "singular history updates without changing the first simple-damping step.", &
789 usage="OMEGA0 0.01", default_r_val=tblite_mixer_omega0_default)
790 CALL section_add_keyword(section, keyword)
791 CALL keyword_release(keyword)
792
793 CALL keyword_create(keyword, __location__, name="MIN_WEIGHT", &
794 description="Lower bound for the dynamic Broyden history weight derived from the current "// &
795 "SCC residual. The default matches native tblite and prevents tiny weights from removing "// &
796 "history vectors from the update.", &
797 usage="MIN_WEIGHT 1.0", default_r_val=tblite_mixer_min_weight_default)
798 CALL section_add_keyword(section, keyword)
799 CALL keyword_release(keyword)
800
801 CALL keyword_create(keyword, __location__, name="MAX_WEIGHT", &
802 description="Upper bound for the dynamic Broyden history weight derived from the current "// &
803 "SCC residual. The default matches native tblite and caps the influence of very small "// &
804 "residual norms.", &
805 usage="MAX_WEIGHT 100000.0", default_r_val=tblite_mixer_max_weight_default)
806 CALL section_add_keyword(section, keyword)
807 CALL keyword_release(keyword)
808
809 CALL keyword_create(keyword, __location__, name="WEIGHT_FACTOR", &
810 description="Residual-to-weight scaling factor used by tblite's modified Broyden mixer. "// &
811 "For a residual norm above WEIGHT_FACTOR/MAX_WEIGHT, the dynamic weight is approximately "// &
812 "WEIGHT_FACTOR divided by that residual norm; otherwise MAX_WEIGHT is used before applying "// &
813 "MIN_WEIGHT. The default matches native tblite.", &
814 usage="WEIGHT_FACTOR 0.01", default_r_val=tblite_mixer_weight_factor_default)
815 CALL section_add_keyword(section, keyword)
816 CALL keyword_release(keyword)
817
818 END SUBROUTINE create_tblite_mixer_section
819
820! **************************************************************************************************
821!> \brief Adds common SCC-mixer keywords for TB methods.
822!> \param section section receiving the keywords
823!> \param TARGET method/path description for the manual text
824!> \param auto_desc AUTO behavior for this section
825! **************************************************************************************************
826 SUBROUTINE add_tb_scc_mixer_keywords(section, TARGET, auto_desc)
827 TYPE(section_type), POINTER :: section
828 CHARACTER(LEN=*), INTENT(IN) :: target, auto_desc
829
830 TYPE(keyword_type), POINTER :: keyword
831
832 NULLIFY (keyword)
833 CALL keyword_create(keyword, __location__, name="SCC_MIXER", &
834 description="Selects the SCC variable mixer for "//TARGET//" calculations. "// &
835 auto_desc//" The SCC variables are the model populations and, where required by the "// &
836 "selected method, atomic multipoles that feed the self-consistent xTB potential. TBLITE "// &
837 "uses tblite's modified Broyden mixer for those variables inside the CP2K SCF cycle. CP2K "// &
838 "maps the variables onto CP2K's charge-mixing infrastructure. When TBLITE is active, the "// &
839 "native SCC convergence follows XTB/TBLITE/ACCURACY and the tblite-side SCC update limit "// &
840 "follows TBLITE_MIXER/ITERATIONS. If SCC_MIXER is explicitly set to TBLITE, CP2K also "// &
841 "sets DFT/SCF/MAX_SCF to TBLITE_MIXER/ITERATIONS. With SCC_MIXER AUTO or CP2K, MAX_SCF "// &
842 "keeps its normal CP2K meaning. With QS/LS_SCF, explicit SCC_MIXER settings are reset to "// &
843 "NONE internally and CP2K emits a warning; LS_SCF controls the density-matrix optimization. "// &
844 "When CP2K is active, convergence follows the normal CP2K SCF "// &
845 "controls, in particular DFT/SCF/EPS_SCF and DFT/SCF/MIXING. For GFN2/tblite, the CP2K "// &
846 "mixer acts on the full SCC-variable set: shell charges plus atomic dipole and quadrupole "// &
847 "variables. CP2K-internal GFN0-xTB has no SCC variables to mix, so AUTO and NONE are "// &
848 "equivalent there and explicit CP2K or TBLITE mixer choices are reset to NONE. For "// &
849 "CP2K-internal GFN1 and DFTB/DFTB3, the SCC variables are only charge or shell-charge like. The "// &
850 "initial SCC variables are seeded from CP2K's current density, so DFT/SCF/SCF_GUESS and "// &
851 "DFT/WFN_RESTART_FILE_NAME define the starting point. NONE performs direct updates without "// &
852 "mixing and is intended for debugging, since it can be unstable.", &
853 usage="SCC_MIXER (AUTO|TBLITE|CP2K|NONE)", &
854 enum_c_vals=s2a("AUTO", "TBLITE", "CP2K", "NONE"), &
855 enum_i_vals=[tblite_scc_mixer_auto, tblite_scc_mixer_tblite, &
856 tblite_scc_mixer_cp2k, tblite_scc_mixer_none], &
857 enum_desc=s2a("Default method-dependent choice.", &
858 "Use the tblite modified Broyden SCC mixer.", &
859 "Use CP2K charge mixing for SCC variables.", &
860 "Do not mix SCC variables; for debugging."), &
861 default_i_val=tblite_scc_mixer_auto)
862 CALL section_add_keyword(section, keyword)
863 CALL keyword_release(keyword)
864
865 END SUBROUTINE add_tb_scc_mixer_keywords
866
867! **************************************************************************************************
868!> \brief Creates the &REFERENCE_CLI section used to compare against native tblite.
869!> \param section the section to create
870! **************************************************************************************************
871 SUBROUTINE create_xtb_reference_cli_section(section)
872 TYPE(section_type), POINTER :: section
873
874 TYPE(keyword_type), POINTER :: keyword
875 TYPE(section_type), POINTER :: subsection
876
877 cpassert(.NOT. ASSOCIATED(section))
878 CALL section_create(section, __location__, name="REFERENCE_CLI", &
879 description="Run the native tblite command line interface as a reference "// &
880 "for CP2K/tblite energies, nuclear gradients, and optionally virials. "// &
881 "The section is a lone section: if it is present, the reference check is enabled. By default "// &
882 "the native CLI calculation inherits the CP2K/tblite method, PARAM file, ACCURACY, charge, "// &
883 "spin state, spin-polarized Hamiltonian setting, electronic temperature, "// &
884 "TBLITE_MIXER/ITERATIONS, and TBLITE_MIXER/SOLVER from the surrounding input. CP2K forwards "// &
885 "DFT/UKS, including its LSD and SPIN_POLARIZED aliases, as native tblite "// &
886 "--spin-polarized; DFT/MULTIPLICITY is forwarded separately as --spin. "// &
887 "REFERENCE_CLI/EFIELD can add a homogeneous electric field to the "// &
888 "external native tblite command only. REFERENCE_CLI/IMPLICIT_SOLVATION can add native "// &
889 "tblite implicit-solvent settings to the external reference command only. "// &
890 "Native tblite run does not expose independent options for mixer MEMORY, DAMPING, OMEGA0, "// &
891 "MIN_WEIGHT, MAX_WEIGHT, or WEIGHT_FACTOR; CP2K warns if these inherited production settings "// &
892 "cannot be reproduced and aborts when STOP_ON_ERROR is enabled. "// &
893 "Native CLI verbosity follows GLOBAL/PRINT_LEVEL: SILENT is forwarded as --silent, and "// &
894 "HIGH or DEBUG are forwarded as --verbose. "// &
895 "It remains a diagnostic one-shot calculation from temporary input files and is independent "// &
896 "of CP2K's SCF history, diagonalization, and k-point machinery. If RESTART "// &
897 "is set, the named native tblite restart file is passed to the external command. Non-Fermi "// &
898 "CP2K smearing methods cannot be represented by native tblite and are replaced by a "// &
899 "Fermi-Dirac electronic temperature in the reference command with an explicit warning.", &
900 n_keywords=1, n_subsections=0, repeats=.false.)
901
902 NULLIFY (keyword)
903 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
904 description="Activates the native tblite CLI reference check when the section is present. "// &
905 "The check compares CP2K/tblite against a freshly executed external tblite calculation.", &
906 lone_keyword_l_val=.true., default_l_val=.false.)
907 CALL section_add_keyword(section, keyword)
908 CALL keyword_release(keyword)
909
910 CALL keyword_create(keyword, __location__, name="PROGRAM_NAME", &
911 description="Executable name or path for the native tblite command line program used for "// &
912 "the reference calculation. This allows testing the CP2K/tblite implementation against a "// &
913 "specific tblite build without changing the CP2K executable.", &
914 usage="PROGRAM_NAME tblite", n_var=1, type_of_var=char_t, default_c_val="tblite")
915 CALL section_add_keyword(section, keyword)
916 CALL keyword_release(keyword)
917
918 CALL keyword_create(keyword, __location__, name="GUESS", &
919 description="Initial population guess used only for the native tblite reference command. "// &
920 "SAD uses the superposition of atomic densities, matching the default of tblite run. EEQ "// &
921 "uses electronegativity equilibration charges, while CEH uses the charge-equilibration "// &
922 "Hamiltonian guess. This keyword does not affect the production CP2K/tblite calculation; "// &
923 "there, initial densities and restarts remain controlled by CP2K's SCF machinery.", &
924 usage="GUESS (SAD|EEQ|CEH)", &
925 enum_c_vals=s2a("SAD", "EEQ", "CEH"), &
926 enum_i_vals=[tblite_guess_sad, tblite_guess_eeq, tblite_guess_ceh], &
927 enum_desc=s2a("Use the superposition of atomic densities guess.", &
928 "Use the electronegativity equilibration guess.", &
929 "Use the charge-equilibration Hamiltonian guess."), &
930 default_i_val=tblite_guess_sad)
931 CALL section_add_keyword(section, keyword)
932 CALL keyword_release(keyword)
933
934 CALL keyword_create(keyword, __location__, name="WORK_DIRECTORY", &
935 description="Directory used for the temporary native tblite CLI input and output files. "// &
936 "The CP2K/tblite result is not taken from this directory; the files are only used to run and "// &
937 "inspect the independent reference calculation.", &
938 usage="WORK_DIRECTORY .", n_var=1, type_of_var=char_t, default_c_val=".")
939 CALL section_add_keyword(section, keyword)
940 CALL keyword_release(keyword)
941
942 CALL keyword_create(keyword, __location__, name="PREFIX", &
943 description="Prefix for the temporary native tblite CLI input and output files. Changing "// &
944 "the prefix is useful when several reference checks are run in the same directory or when "// &
945 "KEEP_FILES is used to inspect the generated geometry, gradient, JSON, or log files.", &
946 usage="PREFIX tblite-reference", n_var=1, type_of_var=char_t, &
947 default_c_val="tblite-reference")
948 CALL section_add_keyword(section, keyword)
949 CALL keyword_release(keyword)
950
951 CALL keyword_create(keyword, __location__, name="INPUT_FORMAT", &
952 description="Input format hint passed to native tblite run as --input. The default is GEN, "// &
953 "matching the temporary DFTB+ GEN geometry written by CP2K for the reference calculation. "// &
954 "Only change this together with a compatible externally inspected or modified input file "// &
955 "workflow; the normal CP2K-generated reference geometry is GEN.", &
956 usage="INPUT_FORMAT gen", n_var=1, type_of_var=char_t, default_c_val="gen")
957 CALL section_add_keyword(section, keyword)
958 CALL keyword_release(keyword)
959
960 CALL keyword_create(keyword, __location__, name="RESTART", &
961 description="Native tblite restart file passed to the external reference command. When this "// &
962 "keyword is absent, CP2K passes --no-restart so each diagnostic reference is a clean one-shot "// &
963 "run from the generated geometry and selected CLI options. When a filename is given, CP2K "// &
964 "passes --restart with that file. This affects only the external native tblite run; it does "// &
965 "not read or write CP2K wavefunction or density restart data and is therefore independent of "// &
966 "DFT/SCF/SCF_GUESS RESTART.", &
967 usage="RESTART filename", n_var=1, type_of_var=char_t, default_c_val="")
968 CALL section_add_keyword(section, keyword)
969 CALL keyword_release(keyword)
970
971 CALL keyword_create(keyword, __location__, name="POST_PROCESSING", &
972 description="Additional native tblite post-SCF analysis passed as tblite run "// &
973 "--post-processing. The value can be a built-in post-processing module name or a TOML file. "// &
974 "Native tblite already enables Mayer-Wiberg bond-order analysis internally by default. "// &
975 "The additional built-in module names currently exposed by tblite include molmom for "// &
976 "molecular moments and xtbml for xTB-ML descriptors. If the value names a TOML file, tblite "// &
977 "reads its [post-processing] configuration and can select the post-processing modules more "// &
978 "finely. This keyword affects only the external REFERENCE_CLI diagnostic run; CP2K does not "// &
979 "parse the generated post-processing data for the energy/force/virial comparison.", &
980 usage="POST_PROCESSING molmom", n_var=1, type_of_var=char_t, default_c_val="")
981 CALL section_add_keyword(section, keyword)
982 CALL keyword_release(keyword)
983
984 CALL keyword_create(keyword, __location__, name="POST_PROCESSING_OUTPUT", &
985 description="Filename passed to native tblite as --post-processing-output. Native tblite "// &
986 "documents this as the NPZ output file for post-processing data, with tblite-data.npz as its "// &
987 "CLI default. In the locally checked tblite 0.5.0 source this option appears in the help text "// &
988 "but is not wired in the command-line parser, so CP2K emits it only when explicitly requested "// &
989 "and prints a warning before running the reference command. Use this keyword only with tblite "// &
990 "CLI builds that actually accept the option. Unless KEEP_FILES is enabled, CP2K removes this "// &
991 "explicit output file after the reference check.", &
992 usage="POST_PROCESSING_OUTPUT tblite-data.npz", n_var=1, type_of_var=char_t, &
993 default_c_val="", lone_keyword_c_val="tblite-data.npz")
994 CALL section_add_keyword(section, keyword)
995 CALL keyword_release(keyword)
996
997 CALL keyword_create(keyword, __location__, name="GRAD", &
998 description="Filename passed to native tblite as --grad for the tagged ASCII gradient output. "// &
999 "The native file contains the total energy, energy contributions, analytical molecular "// &
1000 "gradient, and virial. CP2K reads this file for the REFERENCE_CLI energy, force, and virial "// &
1001 "checks. If the keyword is omitted, CP2K writes a temporary PREFIX.grad file in "// &
1002 "WORK_DIRECTORY. If the keyword is present without a filename, CP2K uses tblite's CLI default "// &
1003 "name tblite.txt. Unless KEEP_FILES is enabled, CP2K removes the selected file after the "// &
1004 "reference check.", &
1005 usage="GRAD tblite.txt", n_var=1, type_of_var=char_t, default_c_val="", &
1006 lone_keyword_c_val="tblite.txt")
1007 CALL section_add_keyword(section, keyword)
1008 CALL keyword_release(keyword)
1009
1010 CALL keyword_create(keyword, __location__, name="JSON", &
1011 description="Filename passed to native tblite as --json for JSON result output. Without "// &
1012 "--grad the native JSON usually contains the energy and energy contributions; because CP2K's "// &
1013 "REFERENCE_CLI path also requests --grad, native tblite can additionally include derivative "// &
1014 "data such as gradient and virial when supported by the CLI version. CP2K currently reads the "// &
1015 "tagged GRAD file for comparisons and keeps the JSON file as an inspectable native artifact. "// &
1016 "If the keyword is omitted, CP2K writes a temporary PREFIX.json file in WORK_DIRECTORY. If the "// &
1017 "keyword is present without a filename, CP2K uses tblite's CLI default name tblite.json. "// &
1018 "Unless KEEP_FILES is enabled, CP2K removes the selected file after the reference check.", &
1019 usage="JSON tblite.json", n_var=1, type_of_var=char_t, default_c_val="", &
1020 lone_keyword_c_val="tblite.json")
1021 CALL section_add_keyword(section, keyword)
1022 CALL keyword_release(keyword)
1023
1024 CALL keyword_create(keyword, __location__, name="ELECTRONIC_TEMPERATURE_GUESS", &
1025 description="Electronic temperature used only for the native tblite reference command's "// &
1026 "initial CEH population guess. CP2K forwards positive values as tblite run "// &
1027 "--etemp-guess. The value does not affect CP2K/tblite production calculations and is "// &
1028 "independent of DFT/SCF/SMEAR/ELECTRONIC_TEMPERATURE, which controls the final electronic "// &
1029 "occupation temperature passed as --etemp. A value of zero leaves the native tblite default "// &
1030 "for the guess temperature untouched. Positive values are valid only together with GUESS CEH; "// &
1031 "CP2K aborts for SAD or EEQ because native tblite uses this option for the CEH guess.", &
1032 usage="ELECTRONIC_TEMPERATURE_GUESS [K] 4000", &
1033 default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="K"), unit_str="K")
1034 CALL section_add_keyword(section, keyword)
1035 CALL keyword_release(keyword)
1036
1037 CALL keyword_create(keyword, __location__, name="EFIELD", &
1038 description="Homogeneous electric field passed only to the native tblite reference command "// &
1039 "as tblite run --efield. The three components are given in V/Angstrom, matching the native "// &
1040 "tblite CLI convention. This keyword does not affect the production CP2K/tblite "// &
1041 "calculation because that path currently does not construct tblite's external electric "// &
1042 "field container. If enabled together with energy, force, or virial checks, the comparison "// &
1043 "therefore intentionally diagnoses the native field response rather than matching a CP2K "// &
1044 "production field calculation.", &
1045 usage="EFIELD 0.0 0.0 0.0", repeats=.false., n_var=3, type_of_var=real_t, &
1046 default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp])
1047 CALL section_add_keyword(section, keyword)
1048 CALL keyword_release(keyword)
1049
1050 CALL keyword_create(keyword, __location__, name="KEEP_FILES", &
1051 description="Keep the temporary native tblite CLI input and output files after the "// &
1052 "comparison. This is mainly a debugging aid for inspecting the generated GEN geometry, the "// &
1053 "native tblite gradient/virial file, the JSON output, and the CLI log.", &
1054 usage="KEEP_FILES T", default_l_val=.false., lone_keyword_l_val=.true.)
1055 CALL section_add_keyword(section, keyword)
1056 CALL keyword_release(keyword)
1057
1058 CALL keyword_create(keyword, __location__, name="ERROR_LIMIT", &
1059 description="Tolerance for reporting reference CLI deviations. The value is applied to the "// &
1060 "absolute CP2K-minus-native differences printed by the enabled energy, force, and virial "// &
1061 "checks. Exceeding this limit produces a diagnostic warning, or an abort when STOP_ON_ERROR "// &
1062 "is enabled.", &
1063 usage="ERROR_LIMIT 1.0E-8", default_r_val=1.0e-8_dp)
1064 CALL section_add_keyword(section, keyword)
1065 CALL keyword_release(keyword)
1066
1067 CALL keyword_create(keyword, __location__, name="STOP_ON_ERROR", &
1068 description="Abort the CP2K run if any enabled reference CLI comparison exceeds "// &
1069 "ERROR_LIMIT. When disabled, CP2K prints the deviation but continues, which is useful for "// &
1070 "exploratory diagnostics and regression-test probes.", &
1071 usage="STOP_ON_ERROR T", default_l_val=.false., lone_keyword_l_val=.true.)
1072 CALL section_add_keyword(section, keyword)
1073 CALL keyword_release(keyword)
1074
1075 CALL keyword_create(keyword, __location__, name="CHECK_ENERGY", &
1076 description="Compare the CP2K/tblite total xTB energy with the energy obtained from the "// &
1077 "native tblite reference run. This checks the Hamiltonian setup, SCC solution, static "// &
1078 "repulsion/dispersion terms, charge and spin state, electronic temperature, and optional "// &
1079 "PARAM file consistency for the one-shot reference geometry.", &
1080 usage="CHECK_ENERGY T", default_l_val=.true., lone_keyword_l_val=.true.)
1081 CALL section_add_keyword(section, keyword)
1082 CALL keyword_release(keyword)
1083
1084 CALL keyword_create(keyword, __location__, name="CHECK_FORCES", &
1085 description="Compare CP2K/tblite nuclear gradients with the gradients written by the "// &
1086 "native tblite reference run. This is a sensitive check of derivative terms, including "// &
1087 "repulsion, dispersion, electrostatic response, and coordination-number response. The "// &
1088 "comparison uses the same geometry and model setup as the energy reference.", &
1089 usage="CHECK_FORCES T", default_l_val=.true., lone_keyword_l_val=.true.)
1090 CALL section_add_keyword(section, keyword)
1091 CALL keyword_release(keyword)
1092
1093 CALL keyword_create(keyword, __location__, name="CHECK_VIRIAL", &
1094 description="Compare CP2K/tblite virial with the virial written by the native tblite "// &
1095 "reference run. This is a diagnostic for cell derivatives and stress-related terms. It is "// &
1096 "disabled by default because virial conventions, finite periodicity, and the absence of "// &
1097 "native CLI k-point sampling make this comparison more restrictive than the energy and "// &
1098 "force checks.", &
1099 usage="CHECK_VIRIAL T", default_l_val=.false., lone_keyword_l_val=.true.)
1100 CALL section_add_keyword(section, keyword)
1101 CALL keyword_release(keyword)
1102
1103 NULLIFY (subsection)
1104 CALL create_xtb_reference_cli_guess_section(subsection)
1105 CALL section_add_subsection(section, subsection)
1106 CALL section_release(subsection)
1107
1108 NULLIFY (subsection)
1109 CALL create_xtb_reference_cli_param_section(subsection)
1110 CALL section_add_subsection(section, subsection)
1111 CALL section_release(subsection)
1112
1113 NULLIFY (subsection)
1114 CALL create_xtb_reference_cli_fit_section(subsection)
1115 CALL section_add_subsection(section, subsection)
1116 CALL section_release(subsection)
1117
1118 NULLIFY (subsection)
1119 CALL create_xtb_reference_cli_tagdiff_section(subsection)
1120 CALL section_add_subsection(section, subsection)
1121 CALL section_release(subsection)
1122
1123 NULLIFY (subsection)
1124 CALL create_xtb_reference_cli_solvation_section(subsection)
1125 CALL section_add_subsection(section, subsection)
1126 CALL section_release(subsection)
1127
1128 END SUBROUTINE create_xtb_reference_cli_section
1129
1130! **************************************************************************************************
1131!> \brief Creates the &REFERENCE_CLI%GUESS_CLI section for native tblite guess.
1132!> \param section section to create
1133! **************************************************************************************************
1134 SUBROUTINE create_xtb_reference_cli_guess_section(section)
1135 TYPE(section_type), POINTER :: section
1136
1137 TYPE(keyword_type), POINTER :: keyword
1138
1139 cpassert(.NOT. ASSOCIATED(section))
1140 CALL section_create(section, __location__, name="GUESS_CLI", &
1141 description="Run the native tblite guess subcommand as an auxiliary REFERENCE_CLI "// &
1142 "diagnostic. The command executes tblite guess on the generated GEN geometry by default and "// &
1143 "prints the initializing charges and dipole moments. CP2K forwards the surrounding charge "// &
1144 "and multiplicity as native --charge and --spin. GLOBAL/PRINT_LEVEL controls native "// &
1145 "--silent or --verbose exactly as for the main REFERENCE_CLI run command. This section is "// &
1146 "diagnostic only; CP2K does not use the generated guess data to seed the production "// &
1147 "calculation.", &
1148 n_keywords=1, n_subsections=0, repeats=.false.)
1149
1150 NULLIFY (keyword)
1151 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1152 description="Activates the native tblite guess auxiliary command when the section is "// &
1153 "present.", lone_keyword_l_val=.true., default_l_val=.false.)
1154 CALL section_add_keyword(section, keyword)
1155 CALL keyword_release(keyword)
1156
1157 CALL keyword_create(keyword, __location__, name="METHOD", &
1158 description="Initial-population method passed to native tblite guess as --method. SAD uses "// &
1159 "superposed atomic densities, EEQ uses electronegativity equilibration, and CEH uses the "// &
1160 "charge-extended Huckel guess. The default matches native tblite guess.", &
1161 usage="METHOD (SAD|EEQ|CEH)", &
1162 enum_c_vals=s2a("SAD", "EEQ", "CEH"), &
1163 enum_i_vals=[tblite_guess_sad, tblite_guess_eeq, tblite_guess_ceh], &
1164 enum_desc=s2a("Use the superposition of atomic densities guess.", &
1165 "Use the electronegativity equilibration guess.", &
1166 "Use the charge-extended Huckel guess."), &
1167 default_i_val=tblite_guess_ceh)
1168 CALL section_add_keyword(section, keyword)
1169 CALL keyword_release(keyword)
1170
1171 CALL keyword_create(keyword, __location__, name="ELECTRONIC_TEMPERATURE_GUESS", &
1172 description="Electronic temperature for native tblite guess --etemp-guess. This option is "// &
1173 "used by the CEH guess in native tblite. A value of zero leaves tblite's own default "// &
1174 "untouched.", usage="ELECTRONIC_TEMPERATURE_GUESS [K] 4000", &
1175 default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="K"), unit_str="K")
1176 CALL section_add_keyword(section, keyword)
1177 CALL keyword_release(keyword)
1178
1179 CALL keyword_create(keyword, __location__, name="SOLVER", &
1180 description="Electronic solver passed to native tblite guess as --solver. GVD is the "// &
1181 "default generalized eigenvalue decomposition solver; GVR selects the alternative solver "// &
1182 "exposed by tblite.", usage="SOLVER (GVD|GVR)", &
1183 enum_c_vals=s2a("GVD", "GVR"), enum_i_vals=[tblite_solver_gvd, tblite_solver_gvr], &
1184 enum_desc=s2a("Use the GVD electronic solver.", "Use the GVR electronic solver."), &
1185 default_i_val=tblite_solver_gvd)
1186 CALL section_add_keyword(section, keyword)
1187 CALL keyword_release(keyword)
1188
1189 CALL keyword_create(keyword, __location__, name="EFIELD", &
1190 description="Homogeneous electric field passed to native tblite guess as --efield. The "// &
1191 "three components are given in V/Angstrom, matching native tblite.", &
1192 usage="EFIELD 0.0 0.0 0.0", repeats=.false., n_var=3, type_of_var=real_t, &
1193 default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp])
1194 CALL section_add_keyword(section, keyword)
1195 CALL keyword_release(keyword)
1196
1197 CALL keyword_create(keyword, __location__, name="GRAD", &
1198 description="Request native tblite guess --grad, evaluating the analytic gradient of the "// &
1199 "guessed charges.", usage="GRAD T", default_l_val=.false., lone_keyword_l_val=.true.)
1200 CALL section_add_keyword(section, keyword)
1201 CALL keyword_release(keyword)
1202
1203 CALL keyword_create(keyword, __location__, name="JSON", &
1204 description="Filename passed to native tblite guess as --json. If the keyword is present "// &
1205 "without a filename, CP2K uses tblite's CLI default name tblite.json. If omitted, CP2K does "// &
1206 "not request JSON output for the auxiliary guess command.", &
1207 usage="JSON tblite.json", n_var=1, type_of_var=char_t, default_c_val="", &
1208 lone_keyword_c_val="tblite.json")
1209 CALL section_add_keyword(section, keyword)
1210 CALL keyword_release(keyword)
1211
1212 CALL keyword_create(keyword, __location__, name="INPUT_FORMAT", &
1213 description="Input format hint passed to native tblite guess as --input. The default is GEN, "// &
1214 "matching the temporary DFTB+ GEN geometry written by CP2K for the enclosing reference "// &
1215 "calculation.", &
1216 usage="INPUT_FORMAT gen", n_var=1, type_of_var=char_t, default_c_val="gen")
1217 CALL section_add_keyword(section, keyword)
1218 CALL keyword_release(keyword)
1219
1220 CALL keyword_create(keyword, __location__, name="INPUT_FILE", &
1221 description="Positional input structure for native tblite guess. The file format must match "// &
1222 "GUESS_CLI/INPUT_FORMAT. If omitted, CP2K uses the temporary GEN geometry written for the "// &
1223 "enclosing REFERENCE_CLI calculation.", &
1224 usage="INPUT_FILE structure.gen", n_var=1, type_of_var=char_t, default_c_val="")
1225 CALL section_add_keyword(section, keyword)
1226 CALL keyword_release(keyword)
1227
1228 END SUBROUTINE create_xtb_reference_cli_guess_section
1229
1230! **************************************************************************************************
1231!> \brief Creates the &REFERENCE_CLI%PARAM_CLI section for native tblite param.
1232!> \param section section to create
1233! **************************************************************************************************
1234 SUBROUTINE create_xtb_reference_cli_param_section(section)
1235 TYPE(section_type), POINTER :: section
1236
1237 TYPE(keyword_type), POINTER :: keyword
1238
1239 cpassert(.NOT. ASSOCIATED(section))
1240 CALL section_create(section, __location__, name="PARAM_CLI", &
1241 description="Run the native tblite param subcommand as an auxiliary REFERENCE_CLI "// &
1242 "diagnostic. The command inspects, imports, exports, or converts tblite parameter data. "// &
1243 "If no INPUT_FILE is supplied, CP2K selects the surrounding XTB/TBLITE/METHOD as native "// &
1244 "--method. If METHOD is specified here, it overrides only this auxiliary command.", &
1245 n_keywords=1, n_subsections=0, repeats=.false.)
1246
1247 NULLIFY (keyword)
1248 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1249 description="Activates the native tblite param auxiliary command when the section is "// &
1250 "present.", lone_keyword_l_val=.true., default_l_val=.false.)
1251 CALL section_add_keyword(section, keyword)
1252 CALL keyword_release(keyword)
1253
1254 CALL keyword_create(keyword, __location__, name="METHOD", &
1255 description="Base parametrization passed to native tblite param as --method. If omitted, "// &
1256 "CP2K uses the surrounding XTB/TBLITE/METHOD.", &
1257 usage="METHOD (GFN1|GFN2|IPEA1)", &
1258 enum_c_vals=s2a("GFN1", "GFN2", "IPEA1"), &
1259 enum_i_vals=[gfn1xtb, gfn2xtb, ipea1xtb], &
1260 enum_desc=s2a("Use the GFN1-xTB base parametrization.", &
1261 "Use the GFN2-xTB base parametrization.", &
1262 "Use the IPEA1 base parametrization."), &
1263 default_i_val=gfn2xtb)
1264 CALL section_add_keyword(section, keyword)
1265 CALL keyword_release(keyword)
1266
1267 CALL keyword_create(keyword, __location__, name="OUTPUT", &
1268 description="Output parameter file passed to native tblite param as --output. If omitted, "// &
1269 "native tblite writes to its default stream or file for the selected operation.", &
1270 usage="OUTPUT parameters.toml", n_var=1, type_of_var=char_t, default_c_val="")
1271 CALL section_add_keyword(section, keyword)
1272 CALL keyword_release(keyword)
1273
1274 CALL keyword_create(keyword, __location__, name="INPUT_FILE", &
1275 description="Optional positional input parameter file for native tblite param. If omitted, "// &
1276 "the command operates on the selected built-in METHOD.", &
1277 usage="INPUT_FILE parameters.toml", n_var=1, type_of_var=char_t, default_c_val="")
1278 CALL section_add_keyword(section, keyword)
1279 CALL keyword_release(keyword)
1280
1281 END SUBROUTINE create_xtb_reference_cli_param_section
1282
1283! **************************************************************************************************
1284!> \brief Creates the &REFERENCE_CLI%FIT_CLI section for native tblite fit.
1285!> \param section section to create
1286! **************************************************************************************************
1287 SUBROUTINE create_xtb_reference_cli_fit_section(section)
1288 TYPE(section_type), POINTER :: section
1289
1290 TYPE(keyword_type), POINTER :: keyword
1291
1292 cpassert(.NOT. ASSOCIATED(section))
1293 CALL section_create(section, __location__, name="FIT_CLI", &
1294 description="Run the native tblite fit subcommand as an auxiliary REFERENCE_CLI diagnostic. "// &
1295 "The command optimizes or dry-runs tblite parameters from a starting PARAM_FILE and a fit "// &
1296 "settings INPUT_FILE. Because native fitting can be expensive and writes its own outputs, "// &
1297 "the section is inactive unless explicitly present.", &
1298 n_keywords=1, n_subsections=0, repeats=.false.)
1299
1300 NULLIFY (keyword)
1301 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1302 description="Activates the native tblite fit auxiliary command when the section is present.", &
1303 lone_keyword_l_val=.true., default_l_val=.false.)
1304 CALL section_add_keyword(section, keyword)
1305 CALL keyword_release(keyword)
1306
1307 CALL keyword_create(keyword, __location__, name="PARAM_FILE", &
1308 description="Starting parameter file passed as the first positional argument to native "// &
1309 "tblite fit.", usage="PARAM_FILE start.toml", n_var=1, type_of_var=char_t, default_c_val="")
1310 CALL section_add_keyword(section, keyword)
1311 CALL keyword_release(keyword)
1312
1313 CALL keyword_create(keyword, __location__, name="INPUT_FILE", &
1314 description="Fit-settings input file passed as the second positional argument to native "// &
1315 "tblite fit.", usage="INPUT_FILE fit.toml", n_var=1, type_of_var=char_t, default_c_val="")
1316 CALL section_add_keyword(section, keyword)
1317 CALL keyword_release(keyword)
1318
1319 CALL keyword_create(keyword, __location__, name="DRY_RUN", &
1320 description="Pass native tblite fit --dry-run. This expands and checks the fit setup "// &
1321 "without starting the optimization.", usage="DRY_RUN T", default_l_val=.false., &
1322 lone_keyword_l_val=.true.)
1323 CALL section_add_keyword(section, keyword)
1324 CALL keyword_release(keyword)
1325
1326 CALL keyword_create(keyword, __location__, name="COPY", &
1327 description="Filename passed to native tblite fit as --copy. Native tblite writes the full "// &
1328 "representation of the fit input to this file, with defaults filled in and masks expanded.", &
1329 usage="COPY expanded-fit.toml", n_var=1, type_of_var=char_t, default_c_val="")
1330 CALL section_add_keyword(section, keyword)
1331 CALL keyword_release(keyword)
1332
1333 END SUBROUTINE create_xtb_reference_cli_fit_section
1334
1335! **************************************************************************************************
1336!> \brief Creates the &REFERENCE_CLI%TAGDIFF_CLI section for native tblite tagdiff.
1337!> \param section section to create
1338! **************************************************************************************************
1339 SUBROUTINE create_xtb_reference_cli_tagdiff_section(section)
1340 TYPE(section_type), POINTER :: section
1341
1342 TYPE(keyword_type), POINTER :: keyword
1343
1344 cpassert(.NOT. ASSOCIATED(section))
1345 CALL section_create(section, __location__, name="TAGDIFF_CLI", &
1346 description="Run the native tblite tagdiff auxiliary command. It compares an ACTUAL tagged "// &
1347 "data file against a REFERENCE tagged data file and reports differences using the keys from "// &
1348 "the reference file.", n_keywords=1, n_subsections=0, repeats=.false.)
1349
1350 NULLIFY (keyword)
1351 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1352 description="Activates the native tblite tagdiff auxiliary command when the section is "// &
1353 "present.", lone_keyword_l_val=.true., default_l_val=.false.)
1354 CALL section_add_keyword(section, keyword)
1355 CALL keyword_release(keyword)
1356
1357 CALL keyword_create(keyword, __location__, name="ACTUAL", &
1358 description="Actual tagged data file passed as the first positional argument to native "// &
1359 "tblite tagdiff.", usage="ACTUAL actual.tag", n_var=1, type_of_var=char_t, default_c_val="")
1360 CALL section_add_keyword(section, keyword)
1361 CALL keyword_release(keyword)
1362
1363 CALL keyword_create(keyword, __location__, name="REFERENCE", &
1364 description="Reference tagged data file passed as the second positional argument to native "// &
1365 "tblite tagdiff. Native tblite uses only keys present in this reference file.", &
1366 usage="REFERENCE reference.tag", n_var=1, type_of_var=char_t, default_c_val="")
1367 CALL section_add_keyword(section, keyword)
1368 CALL keyword_release(keyword)
1369
1370 CALL keyword_create(keyword, __location__, name="FIT", &
1371 description="Pass native tblite tagdiff --fit, producing output suitable for tblite fit.", &
1372 usage="FIT T", default_l_val=.false., lone_keyword_l_val=.true.)
1373 CALL section_add_keyword(section, keyword)
1374 CALL keyword_release(keyword)
1375
1376 END SUBROUTINE create_xtb_reference_cli_tagdiff_section
1377
1378! **************************************************************************************************
1379!> \brief Creates the &REFERENCE_CLI%IMPLICIT_SOLVATION section for native tblite.
1380!> \param section section to create
1381! **************************************************************************************************
1382 SUBROUTINE create_xtb_reference_cli_solvation_section(section)
1383 TYPE(section_type), POINTER :: section
1384
1385 TYPE(keyword_type), POINTER :: keyword
1386
1387 cpassert(.NOT. ASSOCIATED(section))
1388 CALL section_create(section, __location__, name="IMPLICIT_SOLVATION", &
1389 description="Native tblite implicit-solvation settings for the external REFERENCE_CLI "// &
1390 "diagnostic command. This section does not affect the production CP2K/tblite calculation. "// &
1391 "The section is active when present; no additional enable keyword is needed. "// &
1392 "CP2K aborts for fully three-dimensional periodic cells and prints a warning for one- or "// &
1393 "two-dimensional periodic cells because native tblite's implicit-solvent models are mainly "// &
1394 "molecular continuum-solvation diagnostics. "// &
1395 "MODEL selects the native tblite run solvation switch: ALPB maps to --alpb, GBSA to --gbsa, "// &
1396 "GBE to --gbe, GB to --gb, and CPCM to --cpcm. SOLVENT is the argument passed to that switch. "// &
1397 "For ALPB and GBSA it must be a named solvent with tblite parameters; for GBE, GB, and CPCM "// &
1398 "it can be either a named solvent or a dielectric constant written as a token such as 78.36. "// &
1399 "BORN_KERNEL maps to --born-kernel and applies only to ALPB, GBSA, GBE, and GB; AUTO leaves "// &
1400 "the native tblite model-dependent default untouched. SOLUTION_STATE maps to --solv-state "// &
1401 "and is only supported for the parametrized named solvent ALPB/GBSA models; GSOLV leaves "// &
1402 "the native tblite default untouched.", &
1403 n_keywords=4, repeats=.false.)
1404
1405 NULLIFY (keyword)
1406 CALL keyword_create(keyword, __location__, name="MODEL", &
1407 description="Implicit-solvation model passed to native tblite run. ALPB selects the "// &
1408 "parametrized analytical linearized Poisson-Boltzmann model with CDS and solution-state "// &
1409 "shift support. GBSA selects the parametrized generalized Born surface-area model with CDS "// &
1410 "and solution-state shift support. GBE selects finite-epsilon generalized Born/ALPB "// &
1411 "electrostatics without the named-solvent CDS and shift terms. GB selects generalized Born "// &
1412 "electrostatics without the named-solvent CDS and shift terms. CPCM selects tblite's "// &
1413 "conductor-like polarizable continuum model.", &
1414 usage="MODEL (ALPB|GBSA|GBE|GB|CPCM)", &
1415 enum_c_vals=s2a("ALPB", "GBSA", "GBE", "GB", "CPCM"), &
1416 enum_i_vals=[tblite_cli_solvation_alpb, tblite_cli_solvation_gbsa, &
1417 tblite_cli_solvation_gbe, tblite_cli_solvation_gb, &
1418 tblite_cli_solvation_cpcm], &
1419 enum_desc=s2a("Use native tblite --alpb.", &
1420 "Use native tblite --gbsa.", &
1421 "Use native tblite --gbe.", &
1422 "Use native tblite --gb.", &
1423 "Use native tblite --cpcm."), &
1424 default_i_val=tblite_cli_solvation_alpb)
1425 CALL section_add_keyword(section, keyword)
1426 CALL keyword_release(keyword)
1427
1428 CALL keyword_create(keyword, __location__, name="SOLVENT", &
1429 description="Solvent argument passed to the selected native tblite solvation switch. "// &
1430 "For MODEL ALPB and MODEL GBSA this must be a named solvent supported by tblite's "// &
1431 "parametrized solvation data, for example water, acetone, methanol, thf, or toluene. "// &
1432 "For MODEL GBE, MODEL GB, and MODEL CPCM this can also be a dielectric constant, for "// &
1433 "example 78.36. Native tblite normalizes names by ignoring case, spaces, commas, and "// &
1434 "hyphens before lookup.", &
1435 usage="SOLVENT water", n_var=1, type_of_var=char_t, default_c_val="")
1436 CALL section_add_keyword(section, keyword)
1437 CALL keyword_release(keyword)
1438
1439 CALL keyword_create(keyword, __location__, name="BORN_KERNEL", &
1440 description="Born interaction kernel passed to native tblite as --born-kernel. AUTO leaves "// &
1441 "the native default untouched: tblite uses p16 for ALPB/GBE and still for GB/GBSA. P16 "// &
1442 "selects the Lange p16 kernel, while STILL selects the classical Still kernel. This keyword "// &
1443 "is not valid with MODEL CPCM because CPCM does not use the Born-kernel machinery.", &
1444 usage="BORN_KERNEL (AUTO|P16|STILL)", &
1445 enum_c_vals=s2a("AUTO", "P16", "STILL"), &
1446 enum_i_vals=[tblite_cli_born_kernel_auto, tblite_cli_born_kernel_p16, &
1447 tblite_cli_born_kernel_still], &
1448 enum_desc=s2a("Use tblite's model-dependent default kernel.", &
1449 "Use the Lange p16 Born kernel.", &
1450 "Use the classical Still Born kernel."), &
1451 default_i_val=tblite_cli_born_kernel_auto)
1452 CALL section_add_keyword(section, keyword)
1453 CALL keyword_release(keyword)
1454
1455 CALL keyword_create(keyword, __location__, name="SOLUTION_STATE", &
1456 description="Solution-state convention passed to native tblite as --solv-state. GSOLV is "// &
1457 "the default solvation free-energy convention. BAR1MOL applies the 1 bar ideal-gas to "// &
1458 "1 mol/L liquid-solution shift. REFERENCE requests tblite's reference-state convention. "// &
1459 "Native tblite supports non-default solution-state shifts only for named parametrized "// &
1460 "ALPB/GBSA solvents, not for GBE, GB, or CPCM.", &
1461 usage="SOLUTION_STATE (GSOLV|BAR1MOL|REFERENCE)", &
1462 enum_c_vals=s2a("GSOLV", "BAR1MOL", "REFERENCE"), &
1463 enum_i_vals=[tblite_cli_solution_state_gsolv, tblite_cli_solution_state_bar1mol, &
1464 tblite_cli_solution_state_reference], &
1465 enum_desc=s2a("Use tblite's default solvation free-energy convention.", &
1466 "Apply the 1 bar ideal-gas to 1 mol/L solution shift.", &
1467 "Use tblite's reference-state convention."), &
1468 default_i_val=tblite_cli_solution_state_gsolv)
1469 CALL section_add_keyword(section, keyword)
1470 CALL keyword_release(keyword)
1471
1472 END SUBROUTINE create_xtb_reference_cli_solvation_section
1473
1474END MODULE input_cp2k_tb
string_utilities::s2a
Definition string_utilities.F:49
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::katbashev2025
integer, save, public katbashev2025
Definition bibliography.F:36
bibliography::grimme2017
integer, save, public grimme2017
Definition bibliography.F:36
bibliography::elstner1998
integer, save, public elstner1998
Definition bibliography.F:36
bibliography::hu2007
integer, save, public hu2007
Definition bibliography.F:36
bibliography::porezag1995
integer, save, public porezag1995
Definition bibliography.F:36
bibliography::seifert1996
integer, save, public seifert1996
Definition bibliography.F:36
bibliography::zhechkov2005
integer, save, public zhechkov2005
Definition bibliography.F:36
cp_units
unit conversion facility
Definition cp_units.F:30
cp_units::cp_unit_to_cp2k
real(kind=dp) function, public cp_unit_to_cp2k(value, unit_str, defaults, power)
converts to the internal cp2k units to the given unit
Definition cp_units.F:1149
eeq_input
Input definition and setup for EEQ model.
Definition eeq_input.F:12
eeq_input::create_eeq_control_section
subroutine, public create_eeq_control_section(section)
...
Definition eeq_input.F:50
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::dispersion_d3
integer, parameter, public dispersion_d3
Definition input_constants.F:1222
input_constants::gfn1xtb
integer, parameter, public gfn1xtb
Definition input_constants.F:1360
input_constants::dispersion_uff
integer, parameter, public dispersion_uff
Definition input_constants.F:1222
input_constants::tblite_scc_mixer_cp2k
integer, parameter, public tblite_scc_mixer_cp2k
Definition input_constants.F:1366
input_constants::tblite_scc_mixer_none
integer, parameter, public tblite_scc_mixer_none
Definition input_constants.F:1366
input_constants::tblite_mixer_memory_inherit
integer, parameter, public tblite_mixer_memory_inherit
Definition input_constants.F:1372
input_constants::tblite_guess_sad
integer, parameter, public tblite_guess_sad
Definition input_constants.F:1381
input_constants::tblite_cli_born_kernel_p16
integer, parameter, public tblite_cli_born_kernel_p16
Definition input_constants.F:1397
input_constants::tblite_solver_gvd
integer, parameter, public tblite_solver_gvd
Definition input_constants.F:1386
input_constants::tblite_mixer_damping_default
real(kind=dp), parameter, public tblite_mixer_damping_default
Definition input_constants.F:1374
input_constants::tblite_cli_solution_state_gsolv
integer, parameter, public tblite_cli_solution_state_gsolv
Definition input_constants.F:1401
input_constants::tblite_guess_eeq
integer, parameter, public tblite_guess_eeq
Definition input_constants.F:1381
input_constants::tblite_cli_solution_state_reference
integer, parameter, public tblite_cli_solution_state_reference
Definition input_constants.F:1401
input_constants::tblite_cli_born_kernel_still
integer, parameter, public tblite_cli_born_kernel_still
Definition input_constants.F:1397
input_constants::ipea1xtb
integer, parameter, public ipea1xtb
Definition input_constants.F:1360
input_constants::tblite_cli_solvation_gb
integer, parameter, public tblite_cli_solvation_gb
Definition input_constants.F:1390
input_constants::dispersion_d3bj
integer, parameter, public dispersion_d3bj
Definition input_constants.F:1222
input_constants::tblite_solver_gvr
integer, parameter, public tblite_solver_gvr
Definition input_constants.F:1386
input_constants::tblite_scc_mixer_tblite
integer, parameter, public tblite_scc_mixer_tblite
Definition input_constants.F:1366
input_constants::tblite_mixer_iterations_default
integer, parameter, public tblite_mixer_iterations_default
Definition input_constants.F:1372
input_constants::tblite_cli_solution_state_bar1mol
integer, parameter, public tblite_cli_solution_state_bar1mol
Definition input_constants.F:1401
input_constants::tblite_cli_solvation_alpb
integer, parameter, public tblite_cli_solvation_alpb
Definition input_constants.F:1390
input_constants::tblite_mixer_max_weight_default
real(kind=dp), parameter, public tblite_mixer_max_weight_default
Definition input_constants.F:1374
input_constants::tblite_cli_born_kernel_auto
integer, parameter, public tblite_cli_born_kernel_auto
Definition input_constants.F:1397
input_constants::tblite_mixer_omega0_default
real(kind=dp), parameter, public tblite_mixer_omega0_default
Definition input_constants.F:1374
input_constants::tblite_scc_mixer_auto
integer, parameter, public tblite_scc_mixer_auto
Definition input_constants.F:1366
input_constants::tblite_cli_solvation_cpcm
integer, parameter, public tblite_cli_solvation_cpcm
Definition input_constants.F:1390
input_constants::tblite_cli_solvation_gbe
integer, parameter, public tblite_cli_solvation_gbe
Definition input_constants.F:1390
input_constants::gfn_tblite
integer, parameter, public gfn_tblite
Definition input_constants.F:1360
input_constants::tblite_cli_solvation_gbsa
integer, parameter, public tblite_cli_solvation_gbsa
Definition input_constants.F:1390
input_constants::dispersion_d2
integer, parameter, public dispersion_d2
Definition input_constants.F:1222
input_constants::gfn2xtb
integer, parameter, public gfn2xtb
Definition input_constants.F:1360
input_constants::tblite_guess_ceh
integer, parameter, public tblite_guess_ceh
Definition input_constants.F:1381
input_constants::tblite_mixer_weight_factor_default
real(kind=dp), parameter, public tblite_mixer_weight_factor_default
Definition input_constants.F:1374
input_constants::tblite_mixer_min_weight_default
real(kind=dp), parameter, public tblite_mixer_min_weight_default
Definition input_constants.F:1374
input_constants::slater
integer, parameter, public slater
Definition input_constants.F:156
input_cp2k_mm
creates the mm section of the input
Definition input_cp2k_mm.F:16
input_cp2k_mm::create_genpot_section
subroutine, public create_genpot_section(section)
This section specifies the input parameters for a generic potential form.
Definition input_cp2k_mm.F:1293
input_cp2k_tb
function that build the dft section of the input
Definition input_cp2k_tb.F:14
input_cp2k_tb::create_dftb_control_section
subroutine, public create_dftb_control_section(section)
...
Definition input_cp2k_tb.F:65
input_cp2k_tb::create_xtb_control_section
subroutine, public create_xtb_control_section(section)
...
Definition input_cp2k_tb.F:148
input_keyword_types
represents keywords in an input
Definition input_keyword_types.F:14
input_keyword_types::keyword_release
subroutine, public keyword_release(keyword)
releases the given keyword (see doc/ReferenceCounting.html)
Definition input_keyword_types.F:440
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition input_keyword_types.F:156
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations, deprecation_notice)
creates a list of keywords
Definition input_section_types.F:158
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition input_section_types.F:511
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition input_section_types.F:567
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:238
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::real_t
integer, parameter, public real_t
Definition input_val_types.F:41
input_val_types::char_t
integer, parameter, public char_t
Definition input_val_types.F:41
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:89
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102