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input_cp2k_tb.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief function that build the 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="STO_FLEX", &
227 description="Use element- and shell-specific numbers of Gaussian primitives.", &
228 usage="STO_FLEX T", default_l_val=.false., 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="USE_HALOGEN_CORRECTION", &
233 description="Use XB interaction term", &
234 usage="USE_HALOGEN_CORRECTION T", default_l_val=.true., lone_keyword_l_val=.true.)
235 CALL section_add_keyword(section, keyword)
236 CALL keyword_release(keyword)
237
238 CALL keyword_create(keyword, __location__, name="DO_NONBONDED", &
239 description="Controls the computation of real-space "// &
240 "(short-range) nonbonded interactions as correction to xTB.", &
241 usage="DO_NONBONDED T", default_l_val=.false., lone_keyword_l_val=.true.)
242 CALL section_add_keyword(section, keyword)
243 CALL keyword_release(keyword)
244
245 CALL keyword_create(keyword, __location__, name="VDW_POTENTIAL", &
246 description="vdW potential to be used: NONE, DFTD3, DFTD4. "// &
247 "Defaults: DFTD3(gfn1), DFTD4(gfn0, gfn2).", &
248 usage="VDW_POTENTIAL type", default_c_val="")
249 CALL section_add_keyword(section, keyword)
250 CALL keyword_release(keyword)
251
252 CALL keyword_create(keyword, __location__, name="SPIN_POLARISATION", &
253 description="Use the spin polarisation Hamiltonian for gfn1/2. "// &
254 "Enabled by default for gfn1; not available for gfn0.", &
255 usage="SPIN_POLARISATION T", default_l_val=.true., lone_keyword_l_val=.true.)
256 CALL section_add_keyword(section, keyword)
257 CALL keyword_release(keyword)
258
259 CALL keyword_create(keyword, __location__, name="COULOMB_INTERACTION", &
260 description="Use Coulomb interaction terms (electrostatics + TB3); for debug only", &
261 usage="COULOMB_INTERACTION T", default_l_val=.true., lone_keyword_l_val=.true.)
262 CALL section_add_keyword(section, keyword)
263 CALL keyword_release(keyword)
264
265 CALL keyword_create(keyword, __location__, name="COULOMB_LR", &
266 description="Use Coulomb LR (1/r) interaction terms; for debug only", &
267 usage="COULOMB_LR T", default_l_val=.true., lone_keyword_l_val=.true.)
268 CALL section_add_keyword(section, keyword)
269 CALL keyword_release(keyword)
270
271 CALL keyword_create(keyword, __location__, name="TB3_INTERACTION", &
272 description="Use TB3 interaction terms; for debug only", &
273 usage="TB3_INTERACTION T", default_l_val=.true., lone_keyword_l_val=.true.)
274 CALL section_add_keyword(section, keyword)
275 CALL keyword_release(keyword)
276
277 CALL keyword_create(keyword, __location__, name="CHECK_ATOMIC_CHARGES", &
278 description="Stop calculation if atomic charges are outside chemical range.", &
279 usage="CHECK_ATOMIC_CHARGES T", default_l_val=.true., lone_keyword_l_val=.true.)
280 CALL section_add_keyword(section, keyword)
281 CALL keyword_release(keyword)
282
283 CALL keyword_create(keyword, __location__, name="VARIATIONAL_DIPOLE", &
284 description="gfn0-xTB use dipole definition from energy derivative.", &
285 usage="VARIATIONAL_DIPOLE T", default_l_val=.false., lone_keyword_l_val=.true.)
286 CALL section_add_keyword(section, keyword)
287 CALL keyword_release(keyword)
288
289 CALL keyword_create(keyword, __location__, name="EPS_PAIRPOTENTIAL", &
290 description="Accuracy for the repulsive pair potential.", &
291 usage="EPS_PAIRPOTENTIAL 1.0E-8", default_r_val=1.0e-10_dp)
292 CALL section_add_keyword(section, keyword)
293 CALL keyword_release(keyword)
294
295 CALL keyword_create(keyword, __location__, name="EN_SHIFT_TYPE", &
296 description="Shift function for electronegativity in EEQ method. "// &
297 "[Select/Molecule/Crystal] Default Select from periodicity.", &
298 usage="EN_SHIFT_TYPE [Select/Molecule/Crystal]", &
299 n_var=1, type_of_var=char_t, default_c_val="Molecule")
300 CALL section_add_keyword(section, keyword)
301 CALL keyword_release(keyword)
302
303 END SUBROUTINE create_xtb_control_section
304
305! **************************************************************************************************
306!> \brief ...
307!> \param section ...
308! **************************************************************************************************
309 SUBROUTINE create_dftb_parameter_section(section)
310
311 TYPE(section_type), POINTER :: section
312
313 TYPE(keyword_type), POINTER :: keyword
314
315 cpassert(.NOT. ASSOCIATED(section))
316
317 CALL section_create(section, __location__, name="PARAMETER", &
318 description="Information on where to find DFTB parameters", &
319 n_keywords=1, n_subsections=0, repeats=.false.)
320
321 NULLIFY (keyword)
322 CALL keyword_create(keyword, __location__, name="SK_FILE", &
323 description="Define parameter file for atom pair", &
324 usage="SK_FILE a1 a2 filename", &
325 n_var=3, type_of_var=char_t, repeats=.true.)
326 CALL section_add_keyword(section, keyword)
327 CALL keyword_release(keyword)
328
329 CALL keyword_create(keyword, __location__, name="PARAM_FILE_PATH", &
330 description="Specify the directory with the DFTB parameter files. "// &
331 "Used in combination with the filenames specified in the file "// &
332 "given in PARAM_FILE_NAME.", usage="PARAM_FILE_PATH pathname", &
333 n_var=1, type_of_var=char_t, default_c_val="./")
334 CALL section_add_keyword(section, keyword)
335 CALL keyword_release(keyword)
336
337 CALL keyword_create(keyword, __location__, name="PARAM_FILE_NAME", &
338 description="Specify file that contains the names of "// &
339 "Slater-Koster tables: A plain text file, each line has the "// &
340 'format "ATOM1 ATOM2 filename.spl".', &
341 usage="PARAM_FILE_NAME filename", &
342 n_var=1, type_of_var=char_t, default_c_val="")
343 CALL section_add_keyword(section, keyword)
344 CALL keyword_release(keyword)
345
346 CALL keyword_create(keyword, __location__, name="DISPERSION_TYPE", &
347 description="Use dispersion correction of the specified type."// &
348 " Dispersion correction has to be switched on in the DFTB section.", &
349 usage="DISPERSION_TYPE (UFF|D3|D3(BJ)|D2)", &
350 enum_c_vals=s2a("UFF", "D3", "D3(BJ)", "D2"), &
351 enum_i_vals=[dispersion_uff, dispersion_d3, dispersion_d3bj, dispersion_d2], &
352 enum_desc=s2a("Uses the UFF force field for a pair potential dispersion correction.", &
353 "Uses the Grimme D3 method (simplified) for a pair potential dispersion correction.", &
354 "Uses the Grimme D3 method (simplified) with Becke-Johnson attenuation.", &
355 "Uses the Grimme D2 method for pair potential dispersion correction."), &
356 default_i_val=dispersion_uff)
357 CALL section_add_keyword(section, keyword)
358 CALL keyword_release(keyword)
359
360 CALL keyword_create(keyword, __location__, name="UFF_FORCE_FIELD", &
361 description="Name of file with UFF parameters that will be used "// &
362 "for the dispersion correction. Needs to be specified when "// &
363 "DISPERSION==.TRUE., otherwise cp2k crashes with a Segmentation "// &
364 "Fault.", usage="UFF_FORCE_FIELD filename", &
365 n_var=1, type_of_var=char_t, default_c_val="")
366 CALL section_add_keyword(section, keyword)
367 CALL keyword_release(keyword)
368
369 CALL keyword_create(keyword, __location__, name="DISPERSION_PARAMETER_FILE", &
370 description="Specify file that contains the atomic dispersion "// &
371 "parameters for the D3 method", &
372 usage="DISPERSION_PARAMETER_FILE filename", &
373 n_var=1, type_of_var=char_t, default_c_val="")
374 CALL section_add_keyword(section, keyword)
375 CALL keyword_release(keyword)
376
377 CALL keyword_create(keyword, __location__, name="DISPERSION_RADIUS", &
378 description="Define radius of dispersion interaction", &
379 usage="DISPERSION_RADIUS", default_r_val=15._dp)
380 CALL section_add_keyword(section, keyword)
381 CALL keyword_release(keyword)
382
383 CALL keyword_create(keyword, __location__, name="COORDINATION_CUTOFF", &
384 description="Define cutoff for coordination number calculation", &
385 usage="COORDINATION_CUTOFF", default_r_val=1.e-6_dp)
386 CALL section_add_keyword(section, keyword)
387 CALL keyword_release(keyword)
388
389 CALL keyword_create(keyword, __location__, name="D3_SCALING", &
390 description="Scaling parameters (s6,sr6,s8) for the D3 dispersion method,", &
391 usage="D3_SCALING 1.0 1.0 1.0", n_var=3, default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp])
392 CALL section_add_keyword(section, keyword)
393 CALL keyword_release(keyword)
394
395 CALL keyword_create(keyword, __location__, name="D3BJ_SCALING", &
396 description="Scaling parameters (s6,a1,s8,a2) for the D3(BJ) dispersion method,", &
397 usage="D3BJ_SCALING 1.0 1.0 1.0 1.0", n_var=4, &
398 default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp])
399 CALL section_add_keyword(section, keyword)
400 CALL keyword_release(keyword)
401
402 CALL keyword_create(keyword, __location__, name="D2_SCALING", &
403 description="Scaling parameter for the D2 dispersion method,", &
404 usage="D2_SCALING 1.0", default_r_val=1.0_dp)
405 CALL section_add_keyword(section, keyword)
406 CALL keyword_release(keyword)
407
408 CALL keyword_create(keyword, __location__, name="D2_EXP_PRE", &
409 description="Exp prefactor for damping for the D2 dispersion method,", &
410 usage="D2_EXP_PRE 2.0", default_r_val=2.0_dp)
411 CALL section_add_keyword(section, keyword)
412 CALL keyword_release(keyword)
413
414 CALL keyword_create(keyword, __location__, name="HB_SR_PARAM", &
415 description="Uses a modified version for the GAMMA within the SCC-DFTB scheme, "// &
416 "specifically tuned for hydrogen bonds. Specify the exponent used in the exponential.", &
417 usage="HB_SR_PARAM {real}", default_r_val=4.0_dp)
418 CALL section_add_keyword(section, keyword)
419 CALL keyword_release(keyword)
420
421 END SUBROUTINE create_dftb_parameter_section
422
423! **************************************************************************************************
424!> \brief ...
425!> \param section ...
426! **************************************************************************************************
427 SUBROUTINE create_xtb_parameter_section(section)
428
429 TYPE(section_type), POINTER :: section
430
431 TYPE(keyword_type), POINTER :: keyword
432
433 cpassert(.NOT. ASSOCIATED(section))
434
435 CALL section_create(section, __location__, name="PARAMETER", &
436 description="Information on and where to find xTB parameters", &
437 n_keywords=1, n_subsections=0, repeats=.false.)
438
439 NULLIFY (keyword)
440 CALL keyword_create(keyword, __location__, name="PARAM_FILE_PATH", &
441 description="Specify the directory with the xTB parameter file. ", &
442 usage="PARAM_FILE_PATH pathname", &
443 n_var=1, type_of_var=char_t, default_c_val="")
444 CALL section_add_keyword(section, keyword)
445 CALL keyword_release(keyword)
446
447 CALL keyword_create(keyword, __location__, name="PARAM_FILE_NAME", &
448 description="Specify file that contains all xTB default parameters. ", &
449 usage="PARAM_FILE_NAME filename", &
450 n_var=1, type_of_var=char_t, default_c_val="xTB_parameters")
451 CALL section_add_keyword(section, keyword)
452 CALL keyword_release(keyword)
453
454 CALL keyword_create(keyword, __location__, name="SPINPOL_PARAM_FILE_NAME", &
455 description="Specify file that contains parameters for "// &
456 "xTB spin polarisation Hamiltonian", &
457 usage="SPINPOL_PARAM_FILE_NAME filename", &
458 n_var=1, type_of_var=char_t, default_c_val="xTB_sp_param_060")
459 CALL section_add_keyword(section, keyword)
460 CALL keyword_release(keyword)
461
462 CALL keyword_create(keyword, __location__, name="DISPERSION_PARAMETER_FILE", &
463 description="Specify file that contains the atomic dispersion "// &
464 "parameters for the D3 method", &
465 usage="DISPERSION_PARAMETER_FILE filename", &
466 n_var=1, type_of_var=char_t, default_c_val="dftd3.dat")
467 CALL section_add_keyword(section, keyword)
468 CALL keyword_release(keyword)
469
470 CALL keyword_create(keyword, __location__, name="DISPERSION_RADIUS", &
471 description="Define radius of dispersion interaction", &
472 usage="DISPERSION_RADIUS", default_r_val=15._dp)
473 CALL section_add_keyword(section, keyword)
474 CALL keyword_release(keyword)
475
476 CALL keyword_create(keyword, __location__, name="COORDINATION_CUTOFF", &
477 description="Define cutoff for coordination number calculation", &
478 usage="COORDINATION_CUTOFF", default_r_val=1.e-6_dp)
479 CALL section_add_keyword(section, keyword)
480 CALL keyword_release(keyword)
481
482 CALL keyword_create(keyword, __location__, name="D3BJ_SCALING", &
483 description="Scaling parameters (s6,s8) for the D3 dispersion method.", &
484 usage="D3BJ_SCALING 1.0 2.4", n_var=2, default_r_vals=[1.0_dp, 2.4_dp])
485 CALL section_add_keyword(section, keyword)
486 CALL keyword_release(keyword)
487
488 CALL keyword_create(keyword, __location__, name="D3BJ_PARAM", &
489 description="Becke-Johnson parameters (a1, a2 for the D3 dispersion method.", &
490 usage="D3BJ_PARAM 0.63 5.0", n_var=2, default_r_vals=[0.63_dp, 5.0_dp])
491 CALL section_add_keyword(section, keyword)
492 CALL keyword_release(keyword)
493
494 CALL keyword_create(keyword, __location__, name="HUCKEL_CONSTANTS", &
495 description="Huckel parameters (s, p, d, sp, 2sH).", &
496 usage="HUCKEL_CONSTANTS 1.85 2.25 2.00 2.08 2.85", n_var=5, &
497 default_r_vals=[1.85_dp, 2.25_dp, 2.00_dp, 2.08_dp, 2.85_dp])
498 CALL section_add_keyword(section, keyword)
499 CALL keyword_release(keyword)
500
501 CALL keyword_create(keyword, __location__, name="COULOMB_CONSTANTS", &
502 description="Scaling parameters for Coulomb interactions (electrons, nuclei).", &
503 usage="COULOMB_CONSTANTS 2.00 1.50", n_var=2, &
504 default_r_vals=[2.00_dp, 1.50_dp])
505 CALL section_add_keyword(section, keyword)
506 CALL keyword_release(keyword)
507
508 CALL keyword_create(keyword, __location__, name="CN_CONSTANTS", &
509 description="Scaling parameters for Coordination number correction term.", &
510 usage="CN_CONSTANTS 0.006 -0.003 -0.005", n_var=3, &
511 default_r_vals=[0.006_dp, -0.003_dp, -0.005_dp])
512 CALL section_add_keyword(section, keyword)
513 CALL keyword_release(keyword)
514
515 CALL keyword_create(keyword, __location__, name="EN_CONSTANTS", &
516 description="Scaling parameters for electronegativity correction term.", &
517 usage="EN_CONSTANTS -0.007 0.000 0.000", n_var=3, &
518 default_r_vals=[-0.007_dp, 0.000_dp, 0.000_dp])
519 CALL section_add_keyword(section, keyword)
520 CALL keyword_release(keyword)
521
522 CALL keyword_create(keyword, __location__, name="BEN_CONSTANT", &
523 description="Scaling parameter for electronegativity correction term.", &
524 usage="BEN_CONSTANT 4.0", n_var=1, &
525 default_r_val=4.0_dp)
526 CALL section_add_keyword(section, keyword)
527 CALL keyword_release(keyword)
528
529 CALL keyword_create(keyword, __location__, name="ENSCALE", &
530 description="Scaling parameter repulsive energy (dEN in exponential).", &
531 usage="ENSCALE 0.01", n_var=1, &
532 default_r_val=0.0_dp)
533 CALL section_add_keyword(section, keyword)
534 CALL keyword_release(keyword)
535
536 CALL keyword_create(keyword, __location__, name="HALOGEN_BINDING", &
537 description="Scaling parameters for electronegativity correction term.", &
538 usage="HALOGEN_BINDING 1.30 0.44", n_var=2, default_r_vals=[1.30_dp, 0.44_dp])
539 CALL section_add_keyword(section, keyword)
540 CALL keyword_release(keyword)
541
542 CALL keyword_create(keyword, __location__, name="KAB_PARAM", &
543 description="Specifies the specific Kab value for types A and B.", &
544 usage="KAB_PARAM kind1 kind2 value ", repeats=.true., &
545 n_var=-1, type_of_var=char_t)
546 CALL section_add_keyword(section, keyword)
547 CALL keyword_release(keyword)
548
549 CALL keyword_create(keyword, __location__, name="SPIN_POL_PARAM", &
550 description="Specifies the spin polarisation parameters for kind A.", &
551 usage="SPIN_POL_PARAM atomtype Wss Wsp Wpp Wsd Wpd Wdd", repeats=.true., &
552 n_var=-1, type_of_var=char_t)
553 CALL section_add_keyword(section, keyword)
554 CALL keyword_release(keyword)
555
556 CALL keyword_create(keyword, __location__, name="XB_RADIUS", &
557 description="Specifies the radius [Bohr] of the XB pair interaction in xTB.", &
558 usage="XB_RADIUS 20.0 ", repeats=.false., &
559 n_var=1, default_r_val=20.0_dp)
560 CALL section_add_keyword(section, keyword)
561 CALL keyword_release(keyword)
562
563 CALL keyword_create(keyword, __location__, name="COULOMB_SR_CUT", &
564 description="Maximum range of short range part of Coulomb interaction.", &
565 usage="COULOMB_SR_CUT 20.0 ", repeats=.false., &
566 n_var=1, default_r_val=20.0_dp)
567 CALL section_add_keyword(section, keyword)
568 CALL keyword_release(keyword)
569
570 CALL keyword_create(keyword, __location__, name="COULOMB_SR_EPS", &
571 description="Cutoff for short range part of Coulomb interaction.", &
572 usage="COULOMB_SR_EPS 1.E-3 ", repeats=.false., &
573 n_var=1, default_r_val=1.0e-03_dp)
574 CALL section_add_keyword(section, keyword)
575 CALL keyword_release(keyword)
576
577 CALL keyword_create(keyword, __location__, name="SRB_PARAMETER", &
578 description="SRB parameters (ksrb, esrb, gscal, c1, c2, shift).", &
579 usage="SRB_PARAMETER -0.0129 3.48 0.51 -1.71 2.11 0.0537", n_var=6, &
580 default_r_vals=[-0.0129_dp, 3.4847_dp, 0.5097_dp, &
581 -1.70549806_dp, 2.10878369_dp, 0.0537_dp])
582 CALL section_add_keyword(section, keyword)
583 CALL keyword_release(keyword)
584
585 END SUBROUTINE create_xtb_parameter_section
586! **************************************************************************************************
587!> \brief ...
588!> \param section ...
589! **************************************************************************************************
590 SUBROUTINE create_xtb_nonbonded_section(section)
591 TYPE(section_type), POINTER :: section
592
593 TYPE(keyword_type), POINTER :: keyword
594 TYPE(section_type), POINTER :: subsection
595
596 cpassert(.NOT. ASSOCIATED(section))
597 CALL section_create(section, __location__, name="NONBONDED", &
598 description="This section specifies the input parameters for NON-BONDED interactions.", &
599 n_keywords=1, n_subsections=0, repeats=.false.)
600 NULLIFY (subsection)
601
602 CALL create_genpot_section(subsection)
603 CALL section_add_subsection(section, subsection)
604 CALL section_release(subsection)
605
606 NULLIFY (keyword)
607 CALL keyword_create(keyword, __location__, name="DX", &
608 description="Parameter used for computing the derivative with the Ridders' method.", &
609 usage="DX <REAL>", default_r_val=0.1_dp, unit_str="bohr")
610 CALL section_add_keyword(section, keyword)
611 CALL keyword_release(keyword)
612
613 CALL keyword_create(keyword, __location__, name="ERROR_LIMIT", &
614 description="Checks that the error in computing the derivative is not larger than "// &
615 "the value set; in case error is larger a warning message is printed.", &
616 usage="ERROR_LIMIT <REAL>", default_r_val=1.0e-12_dp)
617 CALL section_add_keyword(section, keyword)
618 CALL keyword_release(keyword)
619
620 END SUBROUTINE create_xtb_nonbonded_section
621! **************************************************************************************************
622!> \brief Creates the &TBLITE section
623!> \param section the section to create
624!> \author JVP
625! **************************************************************************************************
626 SUBROUTINE create_xtb_tblite_section(section)
627 TYPE(section_type), POINTER :: section
628
629 TYPE(keyword_type), POINTER :: keyword
630 TYPE(section_type), POINTER :: subsection
631
632 cpassert(.NOT. ASSOCIATED(section))
633 CALL section_create(section, __location__, name="TBLITE", &
634 description="Section used to specify options for an xTB computation using tblite. "// &
635 "This section is required when XTB/GFN_TYPE is set to TBLITE. "// &
636 "Periodicity follows SUBSYS/CELL/PERIODIC; the deprecated XTB/DO_EWALD keyword "// &
637 "is read consistently with CP2K-internal xTB for diagnostics/debugging. "// &
638 "Initial densities and restarts are controlled by the regular CP2K SCF settings, "// &
639 "for example DFT/SCF/SCF_GUESS, not by a separate tblite guess in this section. "// &
640 "Spin-polarized CP2K/tblite calculations are selected with the regular DFT/UKS keyword "// &
641 "or its LSD/SPIN_POLARIZED aliases; DFT/MULTIPLICITY sets the number of unpaired "// &
642 "electrons. UKS uses tblite's spin-polarized Hamiltonian; AUTO selects the native tblite "// &
643 "SCC mixer for XTB/GFN_TYPE TBLITE, while SCC_MIXER CP2K mixes both total-charge and "// &
644 "magnetization SCC variables through CP2K's TB charge-mixing infrastructure. Native "// &
645 "tblite SCC convergence follows ACCURACY; SCC_MIXER CP2K follows the regular CP2K "// &
646 "SCF convergence settings such as DFT/SCF/EPS_SCF. With QS/LS_SCF, CP2K disables the "// &
647 "separate SCC-variable mixer and lets LS_SCF optimize the density matrix directly. "// &
648 "The same direct SCC-variable update is available for Gamma-point OT calculations, "// &
649 "where smearing and ADDED_MOS are not supported.", &
650 n_keywords=1, n_subsections=1, repeats=.false., citations=[katbashev2025])
651
652 NULLIFY (keyword)
653 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
654 description="Marks the tblite options section as present. The actual switch to the tblite "// &
655 "backend is XTB/GFN_TYPE TBLITE; this section then collects the numerical model, SCC "// &
656 "mixing, and optional native-reference settings used by that backend.", &
657 lone_keyword_l_val=.true., default_l_val=.false.)
658 CALL section_add_keyword(section, keyword)
659 CALL keyword_release(keyword)
660
661 NULLIFY (keyword)
662 CALL keyword_create(keyword, __location__, name="METHOD", &
663 description="Selects the xTB Hamiltonian model used by tblite. Without PARAM this chooses "// &
664 "one of tblite's built-in parametrizations, including the basis, reference occupations, "// &
665 "repulsion, dispersion, electrostatic, and coordination-number dependent terms. When PARAM "// &
666 "is given, METHOD remains the declared model family that the custom parametrization is "// &
667 "expected to implement and that CP2K uses for method-dependent setup and diagnostics.", &
668 usage="METHOD (GFN1|GFN2|IPEA1)", &
669 enum_c_vals=s2a("GFN1", "GFN2", "IPEA1"), &
670 enum_i_vals=[gfn1xtb, gfn2xtb, ipea1xtb], &
671 enum_desc=s2a("Uses the GFN1-XTB method by Grimme.", &
672 "Uses the GFN2-XTB method by Grimme.", &
673 "Uses the IPEA1 method by Grimme."), &
674 default_i_val=gfn2xtb)
675 CALL section_add_keyword(section, keyword)
676 CALL keyword_release(keyword)
677
678 CALL keyword_create(keyword, __location__, name="PARAM", &
679 description="Custom tblite parametrization file. The file is read by tblite and used to "// &
680 "construct the xTB calculator instead of the built-in parameter table for METHOD. It may "// &
681 "therefore change model constants such as Hamiltonian, repulsion, dispersion, electrostatic, "// &
682 "and coordination-number response parameters. It does not change the CP2K charge, spin, "// &
683 "cell, k-point, or SCF setup. The parametrization must be compatible with the selected "// &
684 "METHOD; CP2K does not reinterpret or validate the physical content of the file.", &
685 usage="PARAM filename", n_var=1, type_of_var=char_t, default_c_val="")
686 CALL section_add_keyword(section, keyword)
687 CALL keyword_release(keyword)
688
689 NULLIFY (keyword)
690 CALL keyword_create(keyword, __location__, name="ACCURACY", &
691 description="Numerical accuracy factor for the CP2K/tblite backend. This scales tblite's "// &
692 "internal accuracy-dependent thresholds. With the native tblite SCC mixer, this is the "// &
693 "user-visible convergence control and corresponds to native tblite's --acc setting. With "// &
694 "SCC_MIXER CP2K, SCF convergence instead follows DFT/SCF/EPS_SCF; ACCURACY still controls "// &
695 "the tblite numerical setup, such as the distance cutoff used to build the xTB basis and "// &
696 "neighbor data. "// &
697 "The default matches native tblite. Smaller values make the calculation tighter and usually "// &
698 "more expensive; larger values loosen the numerical setup and can affect energies, forces, "// &
699 "and stress. Native REFERENCE_CLI diagnostics inherit this value so the production and "// &
700 "external reference calculations use the same accuracy setting.", &
701 usage="ACCURACY 1.0", default_r_val=1.0_dp)
702 CALL section_add_keyword(section, keyword)
703 CALL keyword_release(keyword)
704
705 NULLIFY (keyword)
706 CALL keyword_create(keyword, __location__, name="REFERENCE_CLI", &
707 description="Enable an optional diagnostic comparison against an external native tblite "// &
708 "command line calculation. CP2K writes the current geometry, charge, spin, method, optional "// &
709 "PARAM file, electronic temperature, and requested reference settings to temporary files, "// &
710 "runs the external program, and compares the resulting energy, gradient, and optionally "// &
711 "virial with the CP2K/tblite values. This check is meant for debugging backend consistency, "// &
712 "not for production sampling. The native tblite CLI exposes only an electronic temperature "// &
713 "for the occupation broadening; if CP2K uses another smearing method, the reference run "// &
714 "prints a warning and uses Fermi-Dirac smearing with the CP2K electronic temperature. "// &
715 "If true, the XTB/TBLITE/REFERENCE_CLI section must be present. "// &
716 "The check is also enabled whenever that section is present. It is skipped for CP2K "// &
717 "multi-k-point calculations, because the native tblite CLI does not reproduce CP2K KPOINTS "// &
718 "sampling.", &
719 usage="REFERENCE_CLI", default_l_val=.false., lone_keyword_l_val=.true.)
720 CALL section_add_keyword(section, keyword)
721 CALL keyword_release(keyword)
722
723 NULLIFY (subsection)
724 CALL create_xtb_reference_cli_section(subsection)
725 CALL section_add_subsection(section, subsection)
726 CALL section_release(subsection)
727
728 END SUBROUTINE create_xtb_tblite_section
729
730! **************************************************************************************************
731!> \brief Creates the common &TBLITE_MIXER section for TB SCC-variable mixing.
732!> \param section section to create
733! **************************************************************************************************
734 SUBROUTINE create_tblite_mixer_section(section)
735 TYPE(section_type), POINTER :: section
736
737 TYPE(keyword_type), POINTER :: keyword
738
739 cpassert(.NOT. ASSOCIATED(section))
740 CALL section_create(section, __location__, name="TBLITE_MIXER", &
741 description="Controls tblite's modified Broyden SCC-variable mixer when SCC_MIXER is set "// &
742 "to TBLITE, either explicitly or through AUTO where AUTO selects tblite. The mixer "// &
743 "variables are the self-consistent "// &
744 "xTB/DFTB populations and, for methods that require them, atomic multipoles. ITERATIONS "// &
745 "limits the number of tblite SCC-mixer updates, while MEMORY controls how many previous "// &
746 "Broyden update vectors are retained. These are independent quantities when MEMORY is set "// &
747 "explicitly; otherwise MEMORY follows ITERATIONS, matching the tblite library default. "// &
748 "DAMPING controls the size of the retained population/multipole update. OMEGA0, "// &
749 "MIN_WEIGHT, MAX_WEIGHT, and WEIGHT_FACTOR expose tblite's modified-Broyden weighting "// &
750 "constants. ITERATIONS is the tblite-side SCC-mixer update limit and defaults to the "// &
751 "native tblite value of 250. When SCC_MIXER is explicitly set to TBLITE, CP2K also "// &
752 "sets the regular DFT/SCF/MAX_SCF limit to ITERATIONS so that the tblite SCC cycle is "// &
753 "not truncated by CP2K's default SCF limit. With SCC_MIXER AUTO or CP2K, DFT/SCF/MAX_SCF "// &
754 "keeps its normal CP2K meaning. This section configures the tblite SCC mixer, not the "// &
755 "regular CP2K charge mixer. With SCC_MIXER CP2K, the CP2K-side SCC-variable mixer is "// &
756 "controlled by DFT/SCF/MIXING. With QS/LS_SCF, this section is ignored and CP2K resets "// &
757 "SCC_MIXER to NONE internally, because LS_SCF performs the density-matrix optimization "// &
758 "instead of a separate SCC-variable mixing step. Native tblite "// &
759 "REFERENCE_CLI diagnostics inherit this section. ITERATIONS and SOLVER are representable "// &
760 "by tblite run directly; CP2K reports inherited MEMORY, DAMPING, or Broyden-weight settings "// &
761 "that native tblite CLI cannot reproduce.", &
762 n_keywords=1, repeats=.false.)
763
764 NULLIFY (keyword)
765 CALL keyword_create(keyword, __location__, name="ITERATIONS", &
766 description="Maximum number of tblite SCC-mixer updates. This is the tblite-side SCC "// &
767 "iteration limit, matching native tblite's --iterations setting for reference CLI "// &
768 "diagnostics. For explicit SCC_MIXER TBLITE runs, CP2K synchronizes DFT/SCF/MAX_SCF to "// &
769 "this value. For SCC_MIXER AUTO or CP2K, DFT/SCF/MAX_SCF remains the normal CP2K "// &
770 "SCF-loop iteration limit. ITERATIONS is independent of MEMORY, which controls the "// &
771 "Broyden history length.", &
772 usage="ITERATIONS 250", default_i_val=tblite_mixer_iterations_default)
773 CALL section_add_keyword(section, keyword)
774 CALL keyword_release(keyword)
775
776 CALL keyword_create(keyword, __location__, name="MEMORY", &
777 description="Number of previous modified-Broyden update vectors kept by the tblite SCC "// &
778 "mixer. This is a history length, not an iteration limit. Larger values retain more "// &
779 "history and use more memory; smaller values reduce the history and can be more robust for "// &
780 "difficult SCC cycles. A value of zero means library default: inherit ITERATIONS, as native "// &
781 "tblite does when it constructs the Broyden mixer from calc%max_iter.", &
782 usage="MEMORY 250", default_i_val=tblite_mixer_memory_inherit)
783 CALL section_add_keyword(section, keyword)
784 CALL keyword_release(keyword)
785
786 CALL keyword_create(keyword, __location__, name="SOLVER", &
787 description="Electronic eigensolver selected for native tblite SCC calculations where "// &
788 "tblite owns the electronic solve, and forwarded to native REFERENCE_CLI diagnostics as "// &
789 "tblite run --solver. GVD is tblite's default LAPACK divide-and-conquer generalized "// &
790 "symmetric eigensolver. GVR selects LAPACK's relatively robust generalized symmetric "// &
791 "eigensolver. Production CP2K/tblite calculations still use CP2K's electronic "// &
792 "diagonalization machinery.", &
793 usage="SOLVER (GVD|GVR)", &
794 enum_c_vals=s2a("GVD", "GVR"), &
795 enum_i_vals=[tblite_solver_gvd, tblite_solver_gvr], &
796 enum_desc=s2a("Use LAPACK's divide-and-conquer generalized symmetric eigensolver.", &
797 "Use LAPACK's relatively robust generalized symmetric eigensolver."), &
798 default_i_val=tblite_solver_gvd)
799 CALL section_add_keyword(section, keyword)
800 CALL keyword_release(keyword)
801
802 CALL keyword_create(keyword, __location__, name="DAMPING", &
803 description="Damping parameter for the tblite modified Broyden SCC mixer. It controls the "// &
804 "size of the population/multipole update retained by the native tblite mixer between SCC "// &
805 "iterations. Smaller values damp oscillatory SCC cycles more strongly but may slow "// &
806 "convergence; larger values can accelerate well-behaved cases but may destabilize difficult "// &
807 "ones. For CP2K-internal GFN1-xTB UKS k-point calculations with explicit SCC_MIXER TBLITE, "// &
808 "CP2K uses a conservative damping of 0.25 unless DAMPING is set explicitly.", &
809 usage="DAMPING 0.4", default_r_val=tblite_mixer_damping_default)
810 CALL section_add_keyword(section, keyword)
811 CALL keyword_release(keyword)
812
813 CALL keyword_create(keyword, __location__, name="OMEGA0", &
814 description="Regularization weight added to the diagonal of tblite's modified-Broyden "// &
815 "linear system. The default matches the hard-coded value in native tblite and damps nearly "// &
816 "singular history updates without changing the first simple-damping step.", &
817 usage="OMEGA0 0.01", default_r_val=tblite_mixer_omega0_default)
818 CALL section_add_keyword(section, keyword)
819 CALL keyword_release(keyword)
820
821 CALL keyword_create(keyword, __location__, name="MIN_WEIGHT", &
822 description="Lower bound for the dynamic Broyden history weight derived from the current "// &
823 "SCC residual. The default matches native tblite and prevents tiny weights from removing "// &
824 "history vectors from the update.", &
825 usage="MIN_WEIGHT 1.0", default_r_val=tblite_mixer_min_weight_default)
826 CALL section_add_keyword(section, keyword)
827 CALL keyword_release(keyword)
828
829 CALL keyword_create(keyword, __location__, name="MAX_WEIGHT", &
830 description="Upper bound for the dynamic Broyden history weight derived from the current "// &
831 "SCC residual. The default matches native tblite and caps the influence of very small "// &
832 "residual norms.", &
833 usage="MAX_WEIGHT 100000.0", default_r_val=tblite_mixer_max_weight_default)
834 CALL section_add_keyword(section, keyword)
835 CALL keyword_release(keyword)
836
837 CALL keyword_create(keyword, __location__, name="WEIGHT_FACTOR", &
838 description="Residual-to-weight scaling factor used by tblite's modified Broyden mixer. "// &
839 "For a residual norm above WEIGHT_FACTOR/MAX_WEIGHT, the dynamic weight is approximately "// &
840 "WEIGHT_FACTOR divided by that residual norm; otherwise MAX_WEIGHT is used before applying "// &
841 "MIN_WEIGHT. The default matches native tblite.", &
842 usage="WEIGHT_FACTOR 0.01", default_r_val=tblite_mixer_weight_factor_default)
843 CALL section_add_keyword(section, keyword)
844 CALL keyword_release(keyword)
845
846 END SUBROUTINE create_tblite_mixer_section
847
848! **************************************************************************************************
849!> \brief Adds common SCC-mixer keywords for TB methods.
850!> \param section section receiving the keywords
851!> \param TARGET method/path description for the manual text
852!> \param auto_desc AUTO behavior for this section
853! **************************************************************************************************
854 SUBROUTINE add_tb_scc_mixer_keywords(section, TARGET, auto_desc)
855 TYPE(section_type), POINTER :: section
856 CHARACTER(LEN=*), INTENT(IN) :: target, auto_desc
857
858 TYPE(keyword_type), POINTER :: keyword
859
860 NULLIFY (keyword)
861 CALL keyword_create(keyword, __location__, name="SCC_MIXER", &
862 description="Selects the SCC variable mixer for "//TARGET//" calculations. "// &
863 auto_desc//" The SCC variables are the model populations and, where required by the "// &
864 "selected method, atomic multipoles that feed the self-consistent xTB potential. TBLITE "// &
865 "uses tblite's modified Broyden mixer for those variables inside the CP2K SCF cycle. CP2K "// &
866 "maps the variables onto CP2K's charge-mixing infrastructure. When TBLITE is active, the "// &
867 "native SCC convergence follows XTB/TBLITE/ACCURACY and the tblite-side SCC update limit "// &
868 "follows TBLITE_MIXER/ITERATIONS. If SCC_MIXER is explicitly set to TBLITE, CP2K also "// &
869 "sets DFT/SCF/MAX_SCF to TBLITE_MIXER/ITERATIONS. With SCC_MIXER AUTO or CP2K, MAX_SCF "// &
870 "keeps its normal CP2K meaning. With QS/LS_SCF, explicit SCC_MIXER settings are reset to "// &
871 "NONE internally and CP2K emits a warning; LS_SCF controls the density-matrix optimization. "// &
872 "When CP2K is active, convergence follows the normal CP2K SCF "// &
873 "controls, in particular DFT/SCF/EPS_SCF and DFT/SCF/MIXING. For GFN2/tblite, the CP2K "// &
874 "mixer acts on the full SCC-variable set: shell charges plus atomic dipole and quadrupole "// &
875 "variables. CP2K-internal GFN0-xTB has no SCC variables to mix, so AUTO and NONE are "// &
876 "equivalent there and explicit CP2K or TBLITE mixer choices are reset to NONE. For "// &
877 "CP2K-internal GFN1 and DFTB/DFTB3, the SCC variables are only charge or shell-charge like. The "// &
878 "initial SCC variables are seeded from CP2K's current density, so DFT/SCF/SCF_GUESS and "// &
879 "DFT/WFN_RESTART_FILE_NAME define the starting point. NONE performs direct updates without "// &
880 "mixing and is intended for debugging, since it can be unstable.", &
881 usage="SCC_MIXER (AUTO|TBLITE|CP2K|NONE)", &
882 enum_c_vals=s2a("AUTO", "TBLITE", "CP2K", "NONE"), &
883 enum_i_vals=[tblite_scc_mixer_auto, tblite_scc_mixer_tblite, &
884 tblite_scc_mixer_cp2k, tblite_scc_mixer_none], &
885 enum_desc=s2a("Default method-dependent choice.", &
886 "Use the tblite modified Broyden SCC mixer.", &
887 "Use CP2K charge mixing for SCC variables.", &
888 "Do not mix SCC variables; for debugging."), &
889 default_i_val=tblite_scc_mixer_auto)
890 CALL section_add_keyword(section, keyword)
891 CALL keyword_release(keyword)
892
893 END SUBROUTINE add_tb_scc_mixer_keywords
894
895! **************************************************************************************************
896!> \brief Creates the &REFERENCE_CLI section used to compare against native tblite.
897!> \param section the section to create
898! **************************************************************************************************
899 SUBROUTINE create_xtb_reference_cli_section(section)
900 TYPE(section_type), POINTER :: section
901
902 TYPE(keyword_type), POINTER :: keyword
903 TYPE(section_type), POINTER :: subsection
904
905 cpassert(.NOT. ASSOCIATED(section))
906 CALL section_create(section, __location__, name="REFERENCE_CLI", &
907 description="Run the native tblite command line interface as a reference "// &
908 "for CP2K/tblite energies, nuclear gradients, and optionally virials. "// &
909 "The section is a lone section: if it is present, the reference check is enabled. By default "// &
910 "the native CLI calculation inherits the CP2K/tblite method, PARAM file, ACCURACY, charge, "// &
911 "spin state, spin-polarized Hamiltonian setting, electronic temperature, "// &
912 "TBLITE_MIXER/ITERATIONS, and TBLITE_MIXER/SOLVER from the surrounding input. CP2K forwards "// &
913 "DFT/UKS, including its LSD and SPIN_POLARIZED aliases, as native tblite "// &
914 "--spin-polarized; DFT/MULTIPLICITY is forwarded separately as --spin. "// &
915 "REFERENCE_CLI/EFIELD can add a homogeneous electric field to the "// &
916 "external native tblite command only. REFERENCE_CLI/IMPLICIT_SOLVATION can add native "// &
917 "tblite implicit-solvent settings to the external reference command only. "// &
918 "Native tblite run does not expose independent options for mixer MEMORY, DAMPING, OMEGA0, "// &
919 "MIN_WEIGHT, MAX_WEIGHT, or WEIGHT_FACTOR; CP2K warns if these inherited production settings "// &
920 "cannot be reproduced and aborts when STOP_ON_ERROR is enabled. "// &
921 "Native CLI verbosity follows GLOBAL/PRINT_LEVEL: SILENT is forwarded as --silent, and "// &
922 "HIGH or DEBUG are forwarded as --verbose. "// &
923 "It remains a diagnostic one-shot calculation from temporary input files and is independent "// &
924 "of CP2K's SCF history, diagonalization, and k-point machinery. If RESTART "// &
925 "is set, the named native tblite restart file is passed to the external command. Non-Fermi "// &
926 "CP2K smearing methods cannot be represented by native tblite and are replaced by a "// &
927 "Fermi-Dirac electronic temperature in the reference command with an explicit warning.", &
928 n_keywords=1, n_subsections=0, repeats=.false.)
929
930 NULLIFY (keyword)
931 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
932 description="Activates the native tblite CLI reference check when the section is present. "// &
933 "The check compares CP2K/tblite against a freshly executed external tblite calculation.", &
934 lone_keyword_l_val=.true., default_l_val=.false.)
935 CALL section_add_keyword(section, keyword)
936 CALL keyword_release(keyword)
937
938 CALL keyword_create(keyword, __location__, name="PROGRAM_NAME", &
939 description="Executable name or path for the native tblite command line program used for "// &
940 "the reference calculation. This allows testing the CP2K/tblite implementation against a "// &
941 "specific tblite build without changing the CP2K executable.", &
942 usage="PROGRAM_NAME tblite", n_var=1, type_of_var=char_t, default_c_val="tblite")
943 CALL section_add_keyword(section, keyword)
944 CALL keyword_release(keyword)
945
946 CALL keyword_create(keyword, __location__, name="GUESS", &
947 description="Initial population guess used only for the native tblite reference command. "// &
948 "SAD uses the superposition of atomic densities, matching the default of tblite run. EEQ "// &
949 "uses electronegativity equilibration charges, while CEH uses the charge-equilibration "// &
950 "Hamiltonian guess. This keyword does not affect the production CP2K/tblite calculation; "// &
951 "there, initial densities and restarts remain controlled by CP2K's SCF machinery.", &
952 usage="GUESS (SAD|EEQ|CEH)", &
953 enum_c_vals=s2a("SAD", "EEQ", "CEH"), &
954 enum_i_vals=[tblite_guess_sad, tblite_guess_eeq, tblite_guess_ceh], &
955 enum_desc=s2a("Use the superposition of atomic densities guess.", &
956 "Use the electronegativity equilibration guess.", &
957 "Use the charge-equilibration Hamiltonian guess."), &
958 default_i_val=tblite_guess_sad)
959 CALL section_add_keyword(section, keyword)
960 CALL keyword_release(keyword)
961
962 CALL keyword_create(keyword, __location__, name="WORK_DIRECTORY", &
963 description="Directory used for the temporary native tblite CLI input and output files. "// &
964 "The CP2K/tblite result is not taken from this directory; the files are only used to run and "// &
965 "inspect the independent reference calculation.", &
966 usage="WORK_DIRECTORY .", n_var=1, type_of_var=char_t, default_c_val=".")
967 CALL section_add_keyword(section, keyword)
968 CALL keyword_release(keyword)
969
970 CALL keyword_create(keyword, __location__, name="PREFIX", &
971 description="Prefix for the temporary native tblite CLI input and output files. Changing "// &
972 "the prefix is useful when several reference checks are run in the same directory or when "// &
973 "KEEP_FILES is used to inspect the generated geometry, gradient, JSON, or log files.", &
974 usage="PREFIX tblite-reference", n_var=1, type_of_var=char_t, &
975 default_c_val="tblite-reference")
976 CALL section_add_keyword(section, keyword)
977 CALL keyword_release(keyword)
978
979 CALL keyword_create(keyword, __location__, name="INPUT_FORMAT", &
980 description="Input format hint passed to native tblite run as --input. The default is GEN, "// &
981 "matching the temporary DFTB+ GEN geometry written by CP2K for the reference calculation. "// &
982 "Only change this together with a compatible externally inspected or modified input file "// &
983 "workflow; the normal CP2K-generated reference geometry is GEN.", &
984 usage="INPUT_FORMAT gen", n_var=1, type_of_var=char_t, default_c_val="gen")
985 CALL section_add_keyword(section, keyword)
986 CALL keyword_release(keyword)
987
988 CALL keyword_create(keyword, __location__, name="RESTART", &
989 description="Native tblite restart file passed to the external reference command. When this "// &
990 "keyword is absent, CP2K passes --no-restart so each diagnostic reference is a clean one-shot "// &
991 "run from the generated geometry and selected CLI options. When a filename is given, CP2K "// &
992 "passes --restart with that file. This affects only the external native tblite run; it does "// &
993 "not read or write CP2K wavefunction or density restart data and is therefore independent of "// &
994 "DFT/SCF/SCF_GUESS RESTART.", &
995 usage="RESTART filename", n_var=1, type_of_var=char_t, default_c_val="")
996 CALL section_add_keyword(section, keyword)
997 CALL keyword_release(keyword)
998
999 CALL keyword_create(keyword, __location__, name="POST_PROCESSING", &
1000 description="Additional native tblite post-SCF analysis passed as tblite run "// &
1001 "--post-processing. The value can be a built-in post-processing module name or a TOML file. "// &
1002 "Native tblite already enables Mayer-Wiberg bond-order analysis internally by default. "// &
1003 "The additional built-in module names currently exposed by tblite include molmom for "// &
1004 "molecular moments and xtbml for xTB-ML descriptors. If the value names a TOML file, tblite "// &
1005 "reads its [post-processing] configuration and can select the post-processing modules more "// &
1006 "finely. This keyword affects only the external REFERENCE_CLI diagnostic run; CP2K does not "// &
1007 "parse the generated post-processing data for the energy/force/virial comparison.", &
1008 usage="POST_PROCESSING molmom", n_var=1, type_of_var=char_t, default_c_val="")
1009 CALL section_add_keyword(section, keyword)
1010 CALL keyword_release(keyword)
1011
1012 CALL keyword_create(keyword, __location__, name="POST_PROCESSING_OUTPUT", &
1013 description="Filename passed to native tblite as --post-processing-output. Native tblite "// &
1014 "documents this as the NPZ output file for post-processing data, with tblite-data.npz as its "// &
1015 "CLI default. In the locally checked tblite 0.5.0 source this option appears in the help text "// &
1016 "but is not wired in the command-line parser, so CP2K emits it only when explicitly requested "// &
1017 "and prints a warning before running the reference command. Use this keyword only with tblite "// &
1018 "CLI builds that actually accept the option. Unless KEEP_FILES is enabled, CP2K removes this "// &
1019 "explicit output file after the reference check.", &
1020 usage="POST_PROCESSING_OUTPUT tblite-data.npz", n_var=1, type_of_var=char_t, &
1021 default_c_val="", lone_keyword_c_val="tblite-data.npz")
1022 CALL section_add_keyword(section, keyword)
1023 CALL keyword_release(keyword)
1024
1025 CALL keyword_create(keyword, __location__, name="GRAD", &
1026 description="Filename passed to native tblite as --grad for the tagged ASCII gradient output. "// &
1027 "The native file contains the total energy, energy contributions, analytical molecular "// &
1028 "gradient, and virial. CP2K reads this file for the REFERENCE_CLI energy, force, and virial "// &
1029 "checks. If the keyword is omitted, CP2K writes a temporary PREFIX.grad file in "// &
1030 "WORK_DIRECTORY. If the keyword is present without a filename, CP2K uses tblite's CLI default "// &
1031 "name tblite.txt. Unless KEEP_FILES is enabled, CP2K removes the selected file after the "// &
1032 "reference check.", &
1033 usage="GRAD tblite.txt", n_var=1, type_of_var=char_t, default_c_val="", &
1034 lone_keyword_c_val="tblite.txt")
1035 CALL section_add_keyword(section, keyword)
1036 CALL keyword_release(keyword)
1037
1038 CALL keyword_create(keyword, __location__, name="JSON", &
1039 description="Filename passed to native tblite as --json for JSON result output. Without "// &
1040 "--grad the native JSON usually contains the energy and energy contributions; because CP2K's "// &
1041 "REFERENCE_CLI path also requests --grad, native tblite can additionally include derivative "// &
1042 "data such as gradient and virial when supported by the CLI version. CP2K currently reads the "// &
1043 "tagged GRAD file for comparisons and keeps the JSON file as an inspectable native artifact. "// &
1044 "If the keyword is omitted, CP2K writes a temporary PREFIX.json file in WORK_DIRECTORY. If the "// &
1045 "keyword is present without a filename, CP2K uses tblite's CLI default name tblite.json. "// &
1046 "Unless KEEP_FILES is enabled, CP2K removes the selected file after the reference check.", &
1047 usage="JSON tblite.json", n_var=1, type_of_var=char_t, default_c_val="", &
1048 lone_keyword_c_val="tblite.json")
1049 CALL section_add_keyword(section, keyword)
1050 CALL keyword_release(keyword)
1051
1052 CALL keyword_create(keyword, __location__, name="ELECTRONIC_TEMPERATURE_GUESS", &
1053 description="Electronic temperature used only for the native tblite reference command's "// &
1054 "initial CEH population guess. CP2K forwards positive values as tblite run "// &
1055 "--etemp-guess. The value does not affect CP2K/tblite production calculations and is "// &
1056 "independent of DFT/SCF/SMEAR/ELECTRONIC_TEMPERATURE, which controls the final electronic "// &
1057 "occupation temperature passed as --etemp. A value of zero leaves the native tblite default "// &
1058 "for the guess temperature untouched. Positive values are valid only together with GUESS CEH; "// &
1059 "CP2K aborts for SAD or EEQ because native tblite uses this option for the CEH guess.", &
1060 usage="ELECTRONIC_TEMPERATURE_GUESS [K] 4000", &
1061 default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="K"), unit_str="K")
1062 CALL section_add_keyword(section, keyword)
1063 CALL keyword_release(keyword)
1064
1065 CALL keyword_create(keyword, __location__, name="EFIELD", &
1066 description="Homogeneous electric field passed only to the native tblite reference command "// &
1067 "as tblite run --efield. The three components are given in V/Angstrom, matching the native "// &
1068 "tblite CLI convention. This keyword does not affect the production CP2K/tblite "// &
1069 "calculation because that path currently does not construct tblite's external electric "// &
1070 "field container. If enabled together with energy, force, or virial checks, the comparison "// &
1071 "therefore intentionally diagnoses the native field response rather than matching a CP2K "// &
1072 "production field calculation.", &
1073 usage="EFIELD 0.0 0.0 0.0", repeats=.false., n_var=3, type_of_var=real_t, &
1074 default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp])
1075 CALL section_add_keyword(section, keyword)
1076 CALL keyword_release(keyword)
1077
1078 CALL keyword_create(keyword, __location__, name="KEEP_FILES", &
1079 description="Keep the temporary native tblite CLI input and output files after the "// &
1080 "comparison. This is mainly a debugging aid for inspecting the generated GEN geometry, the "// &
1081 "native tblite gradient/virial file, the JSON output, and the CLI log.", &
1082 usage="KEEP_FILES T", default_l_val=.false., lone_keyword_l_val=.true.)
1083 CALL section_add_keyword(section, keyword)
1084 CALL keyword_release(keyword)
1085
1086 CALL keyword_create(keyword, __location__, name="ERROR_LIMIT", &
1087 description="Tolerance for reporting reference CLI deviations. The value is applied to the "// &
1088 "absolute CP2K-minus-native differences printed by the enabled energy, force, and virial "// &
1089 "checks. Exceeding this limit produces a diagnostic warning, or an abort when STOP_ON_ERROR "// &
1090 "is enabled.", &
1091 usage="ERROR_LIMIT 1.0E-8", default_r_val=1.0e-8_dp)
1092 CALL section_add_keyword(section, keyword)
1093 CALL keyword_release(keyword)
1094
1095 CALL keyword_create(keyword, __location__, name="STOP_ON_ERROR", &
1096 description="Abort the CP2K run if any enabled reference CLI comparison exceeds "// &
1097 "ERROR_LIMIT. When disabled, CP2K prints the deviation but continues, which is useful for "// &
1098 "exploratory diagnostics and regression-test probes.", &
1099 usage="STOP_ON_ERROR T", default_l_val=.false., lone_keyword_l_val=.true.)
1100 CALL section_add_keyword(section, keyword)
1101 CALL keyword_release(keyword)
1102
1103 CALL keyword_create(keyword, __location__, name="CHECK_ENERGY", &
1104 description="Compare the CP2K/tblite total xTB energy with the energy obtained from the "// &
1105 "native tblite reference run. This checks the Hamiltonian setup, SCC solution, static "// &
1106 "repulsion/dispersion terms, charge and spin state, electronic temperature, and optional "// &
1107 "PARAM file consistency for the one-shot reference geometry.", &
1108 usage="CHECK_ENERGY T", default_l_val=.true., lone_keyword_l_val=.true.)
1109 CALL section_add_keyword(section, keyword)
1110 CALL keyword_release(keyword)
1111
1112 CALL keyword_create(keyword, __location__, name="CHECK_FORCES", &
1113 description="Compare CP2K/tblite nuclear gradients with the gradients written by the "// &
1114 "native tblite reference run. This is a sensitive check of derivative terms, including "// &
1115 "repulsion, dispersion, electrostatic response, and coordination-number response. The "// &
1116 "comparison uses the same geometry and model setup as the energy reference.", &
1117 usage="CHECK_FORCES T", default_l_val=.true., lone_keyword_l_val=.true.)
1118 CALL section_add_keyword(section, keyword)
1119 CALL keyword_release(keyword)
1120
1121 CALL keyword_create(keyword, __location__, name="CHECK_VIRIAL", &
1122 description="Compare CP2K/tblite virial with the virial written by the native tblite "// &
1123 "reference run. This is a diagnostic for cell derivatives and stress-related terms. It is "// &
1124 "disabled by default because virial conventions, finite periodicity, and the absence of "// &
1125 "native CLI k-point sampling make this comparison more restrictive than the energy and "// &
1126 "force checks.", &
1127 usage="CHECK_VIRIAL T", default_l_val=.false., lone_keyword_l_val=.true.)
1128 CALL section_add_keyword(section, keyword)
1129 CALL keyword_release(keyword)
1130
1131 NULLIFY (subsection)
1132 CALL create_xtb_reference_cli_guess_section(subsection)
1133 CALL section_add_subsection(section, subsection)
1134 CALL section_release(subsection)
1135
1136 NULLIFY (subsection)
1137 CALL create_xtb_reference_cli_param_section(subsection)
1138 CALL section_add_subsection(section, subsection)
1139 CALL section_release(subsection)
1140
1141 NULLIFY (subsection)
1142 CALL create_xtb_reference_cli_fit_section(subsection)
1143 CALL section_add_subsection(section, subsection)
1144 CALL section_release(subsection)
1145
1146 NULLIFY (subsection)
1147 CALL create_xtb_reference_cli_tagdiff_section(subsection)
1148 CALL section_add_subsection(section, subsection)
1149 CALL section_release(subsection)
1150
1151 NULLIFY (subsection)
1152 CALL create_xtb_reference_cli_solvation_section(subsection)
1153 CALL section_add_subsection(section, subsection)
1154 CALL section_release(subsection)
1155
1156 END SUBROUTINE create_xtb_reference_cli_section
1157
1158! **************************************************************************************************
1159!> \brief Creates the &REFERENCE_CLI%GUESS_CLI section for native tblite guess.
1160!> \param section section to create
1161! **************************************************************************************************
1162 SUBROUTINE create_xtb_reference_cli_guess_section(section)
1163 TYPE(section_type), POINTER :: section
1164
1165 TYPE(keyword_type), POINTER :: keyword
1166
1167 cpassert(.NOT. ASSOCIATED(section))
1168 CALL section_create(section, __location__, name="GUESS_CLI", &
1169 description="Run the native tblite guess subcommand as an auxiliary REFERENCE_CLI "// &
1170 "diagnostic. The command executes tblite guess on the generated GEN geometry by default and "// &
1171 "prints the initializing charges and dipole moments. CP2K forwards the surrounding charge "// &
1172 "and multiplicity as native --charge and --spin. GLOBAL/PRINT_LEVEL controls native "// &
1173 "--silent or --verbose exactly as for the main REFERENCE_CLI run command. This section is "// &
1174 "diagnostic only; CP2K does not use the generated guess data to seed the production "// &
1175 "calculation.", &
1176 n_keywords=1, n_subsections=0, repeats=.false.)
1177
1178 NULLIFY (keyword)
1179 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1180 description="Activates the native tblite guess auxiliary command when the section is "// &
1181 "present.", lone_keyword_l_val=.true., default_l_val=.false.)
1182 CALL section_add_keyword(section, keyword)
1183 CALL keyword_release(keyword)
1184
1185 CALL keyword_create(keyword, __location__, name="METHOD", &
1186 description="Initial-population method passed to native tblite guess as --method. SAD uses "// &
1187 "superposed atomic densities, EEQ uses electronegativity equilibration, and CEH uses the "// &
1188 "charge-extended Huckel guess. The default matches native tblite guess.", &
1189 usage="METHOD (SAD|EEQ|CEH)", &
1190 enum_c_vals=s2a("SAD", "EEQ", "CEH"), &
1191 enum_i_vals=[tblite_guess_sad, tblite_guess_eeq, tblite_guess_ceh], &
1192 enum_desc=s2a("Use the superposition of atomic densities guess.", &
1193 "Use the electronegativity equilibration guess.", &
1194 "Use the charge-extended Huckel guess."), &
1195 default_i_val=tblite_guess_ceh)
1196 CALL section_add_keyword(section, keyword)
1197 CALL keyword_release(keyword)
1198
1199 CALL keyword_create(keyword, __location__, name="ELECTRONIC_TEMPERATURE_GUESS", &
1200 description="Electronic temperature for native tblite guess --etemp-guess. This option is "// &
1201 "used by the CEH guess in native tblite. A value of zero leaves tblite's own default "// &
1202 "untouched.", usage="ELECTRONIC_TEMPERATURE_GUESS [K] 4000", &
1203 default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="K"), unit_str="K")
1204 CALL section_add_keyword(section, keyword)
1205 CALL keyword_release(keyword)
1206
1207 CALL keyword_create(keyword, __location__, name="SOLVER", &
1208 description="Electronic solver passed to native tblite guess as --solver. GVD is the "// &
1209 "default generalized eigenvalue decomposition solver; GVR selects the alternative solver "// &
1210 "exposed by tblite.", usage="SOLVER (GVD|GVR)", &
1211 enum_c_vals=s2a("GVD", "GVR"), enum_i_vals=[tblite_solver_gvd, tblite_solver_gvr], &
1212 enum_desc=s2a("Use the GVD electronic solver.", "Use the GVR electronic solver."), &
1213 default_i_val=tblite_solver_gvd)
1214 CALL section_add_keyword(section, keyword)
1215 CALL keyword_release(keyword)
1216
1217 CALL keyword_create(keyword, __location__, name="EFIELD", &
1218 description="Homogeneous electric field passed to native tblite guess as --efield. The "// &
1219 "three components are given in V/Angstrom, matching native tblite.", &
1220 usage="EFIELD 0.0 0.0 0.0", repeats=.false., n_var=3, type_of_var=real_t, &
1221 default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp])
1222 CALL section_add_keyword(section, keyword)
1223 CALL keyword_release(keyword)
1224
1225 CALL keyword_create(keyword, __location__, name="GRAD", &
1226 description="Request native tblite guess --grad, evaluating the analytic gradient of the "// &
1227 "guessed charges.", usage="GRAD T", default_l_val=.false., lone_keyword_l_val=.true.)
1228 CALL section_add_keyword(section, keyword)
1229 CALL keyword_release(keyword)
1230
1231 CALL keyword_create(keyword, __location__, name="JSON", &
1232 description="Filename passed to native tblite guess as --json. If the keyword is present "// &
1233 "without a filename, CP2K uses tblite's CLI default name tblite.json. If omitted, CP2K does "// &
1234 "not request JSON output for the auxiliary guess command.", &
1235 usage="JSON tblite.json", n_var=1, type_of_var=char_t, default_c_val="", &
1236 lone_keyword_c_val="tblite.json")
1237 CALL section_add_keyword(section, keyword)
1238 CALL keyword_release(keyword)
1239
1240 CALL keyword_create(keyword, __location__, name="INPUT_FORMAT", &
1241 description="Input format hint passed to native tblite guess as --input. The default is GEN, "// &
1242 "matching the temporary DFTB+ GEN geometry written by CP2K for the enclosing reference "// &
1243 "calculation.", &
1244 usage="INPUT_FORMAT gen", n_var=1, type_of_var=char_t, default_c_val="gen")
1245 CALL section_add_keyword(section, keyword)
1246 CALL keyword_release(keyword)
1247
1248 CALL keyword_create(keyword, __location__, name="INPUT_FILE", &
1249 description="Positional input structure for native tblite guess. The file format must match "// &
1250 "GUESS_CLI/INPUT_FORMAT. If omitted, CP2K uses the temporary GEN geometry written for the "// &
1251 "enclosing REFERENCE_CLI calculation.", &
1252 usage="INPUT_FILE structure.gen", n_var=1, type_of_var=char_t, default_c_val="")
1253 CALL section_add_keyword(section, keyword)
1254 CALL keyword_release(keyword)
1255
1256 END SUBROUTINE create_xtb_reference_cli_guess_section
1257
1258! **************************************************************************************************
1259!> \brief Creates the &REFERENCE_CLI%PARAM_CLI section for native tblite param.
1260!> \param section section to create
1261! **************************************************************************************************
1262 SUBROUTINE create_xtb_reference_cli_param_section(section)
1263 TYPE(section_type), POINTER :: section
1264
1265 TYPE(keyword_type), POINTER :: keyword
1266
1267 cpassert(.NOT. ASSOCIATED(section))
1268 CALL section_create(section, __location__, name="PARAM_CLI", &
1269 description="Run the native tblite param subcommand as an auxiliary REFERENCE_CLI "// &
1270 "diagnostic. The command inspects, imports, exports, or converts tblite parameter data. "// &
1271 "If no INPUT_FILE is supplied, CP2K selects the surrounding XTB/TBLITE/METHOD as native "// &
1272 "--method. If METHOD is specified here, it overrides only this auxiliary command.", &
1273 n_keywords=1, n_subsections=0, repeats=.false.)
1274
1275 NULLIFY (keyword)
1276 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1277 description="Activates the native tblite param auxiliary command when the section is "// &
1278 "present.", lone_keyword_l_val=.true., default_l_val=.false.)
1279 CALL section_add_keyword(section, keyword)
1280 CALL keyword_release(keyword)
1281
1282 CALL keyword_create(keyword, __location__, name="METHOD", &
1283 description="Base parametrization passed to native tblite param as --method. If omitted, "// &
1284 "CP2K uses the surrounding XTB/TBLITE/METHOD.", &
1285 usage="METHOD (GFN1|GFN2|IPEA1)", &
1286 enum_c_vals=s2a("GFN1", "GFN2", "IPEA1"), &
1287 enum_i_vals=[gfn1xtb, gfn2xtb, ipea1xtb], &
1288 enum_desc=s2a("Use the GFN1-xTB base parametrization.", &
1289 "Use the GFN2-xTB base parametrization.", &
1290 "Use the IPEA1 base parametrization."), &
1291 default_i_val=gfn2xtb)
1292 CALL section_add_keyword(section, keyword)
1293 CALL keyword_release(keyword)
1294
1295 CALL keyword_create(keyword, __location__, name="OUTPUT", &
1296 description="Output parameter file passed to native tblite param as --output. If omitted, "// &
1297 "native tblite writes to its default stream or file for the selected operation.", &
1298 usage="OUTPUT parameters.toml", n_var=1, type_of_var=char_t, default_c_val="")
1299 CALL section_add_keyword(section, keyword)
1300 CALL keyword_release(keyword)
1301
1302 CALL keyword_create(keyword, __location__, name="INPUT_FILE", &
1303 description="Optional positional input parameter file for native tblite param. If omitted, "// &
1304 "the command operates on the selected built-in METHOD.", &
1305 usage="INPUT_FILE parameters.toml", n_var=1, type_of_var=char_t, default_c_val="")
1306 CALL section_add_keyword(section, keyword)
1307 CALL keyword_release(keyword)
1308
1309 END SUBROUTINE create_xtb_reference_cli_param_section
1310
1311! **************************************************************************************************
1312!> \brief Creates the &REFERENCE_CLI%FIT_CLI section for native tblite fit.
1313!> \param section section to create
1314! **************************************************************************************************
1315 SUBROUTINE create_xtb_reference_cli_fit_section(section)
1316 TYPE(section_type), POINTER :: section
1317
1318 TYPE(keyword_type), POINTER :: keyword
1319
1320 cpassert(.NOT. ASSOCIATED(section))
1321 CALL section_create(section, __location__, name="FIT_CLI", &
1322 description="Run the native tblite fit subcommand as an auxiliary REFERENCE_CLI diagnostic. "// &
1323 "The command optimizes or dry-runs tblite parameters from a starting PARAM_FILE and a fit "// &
1324 "settings INPUT_FILE. Because native fitting can be expensive and writes its own outputs, "// &
1325 "the section is inactive unless explicitly present.", &
1326 n_keywords=1, n_subsections=0, repeats=.false.)
1327
1328 NULLIFY (keyword)
1329 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1330 description="Activates the native tblite fit auxiliary command when the section is present.", &
1331 lone_keyword_l_val=.true., default_l_val=.false.)
1332 CALL section_add_keyword(section, keyword)
1333 CALL keyword_release(keyword)
1334
1335 CALL keyword_create(keyword, __location__, name="PARAM_FILE", &
1336 description="Starting parameter file passed as the first positional argument to native "// &
1337 "tblite fit.", usage="PARAM_FILE start.toml", n_var=1, type_of_var=char_t, default_c_val="")
1338 CALL section_add_keyword(section, keyword)
1339 CALL keyword_release(keyword)
1340
1341 CALL keyword_create(keyword, __location__, name="INPUT_FILE", &
1342 description="Fit-settings input file passed as the second positional argument to native "// &
1343 "tblite fit.", usage="INPUT_FILE fit.toml", n_var=1, type_of_var=char_t, default_c_val="")
1344 CALL section_add_keyword(section, keyword)
1345 CALL keyword_release(keyword)
1346
1347 CALL keyword_create(keyword, __location__, name="DRY_RUN", &
1348 description="Pass native tblite fit --dry-run. This expands and checks the fit setup "// &
1349 "without starting the optimization.", usage="DRY_RUN T", default_l_val=.false., &
1350 lone_keyword_l_val=.true.)
1351 CALL section_add_keyword(section, keyword)
1352 CALL keyword_release(keyword)
1353
1354 CALL keyword_create(keyword, __location__, name="COPY", &
1355 description="Filename passed to native tblite fit as --copy. Native tblite writes the full "// &
1356 "representation of the fit input to this file, with defaults filled in and masks expanded.", &
1357 usage="COPY expanded-fit.toml", n_var=1, type_of_var=char_t, default_c_val="")
1358 CALL section_add_keyword(section, keyword)
1359 CALL keyword_release(keyword)
1360
1361 END SUBROUTINE create_xtb_reference_cli_fit_section
1362
1363! **************************************************************************************************
1364!> \brief Creates the &REFERENCE_CLI%TAGDIFF_CLI section for native tblite tagdiff.
1365!> \param section section to create
1366! **************************************************************************************************
1367 SUBROUTINE create_xtb_reference_cli_tagdiff_section(section)
1368 TYPE(section_type), POINTER :: section
1369
1370 TYPE(keyword_type), POINTER :: keyword
1371
1372 cpassert(.NOT. ASSOCIATED(section))
1373 CALL section_create(section, __location__, name="TAGDIFF_CLI", &
1374 description="Run the native tblite tagdiff auxiliary command. It compares an ACTUAL tagged "// &
1375 "data file against a REFERENCE tagged data file and reports differences using the keys from "// &
1376 "the reference file.", n_keywords=1, n_subsections=0, repeats=.false.)
1377
1378 NULLIFY (keyword)
1379 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1380 description="Activates the native tblite tagdiff auxiliary command when the section is "// &
1381 "present.", lone_keyword_l_val=.true., default_l_val=.false.)
1382 CALL section_add_keyword(section, keyword)
1383 CALL keyword_release(keyword)
1384
1385 CALL keyword_create(keyword, __location__, name="ACTUAL", &
1386 description="Actual tagged data file passed as the first positional argument to native "// &
1387 "tblite tagdiff.", usage="ACTUAL actual.tag", n_var=1, type_of_var=char_t, default_c_val="")
1388 CALL section_add_keyword(section, keyword)
1389 CALL keyword_release(keyword)
1390
1391 CALL keyword_create(keyword, __location__, name="REFERENCE", &
1392 description="Reference tagged data file passed as the second positional argument to native "// &
1393 "tblite tagdiff. Native tblite uses only keys present in this reference file.", &
1394 usage="REFERENCE reference.tag", n_var=1, type_of_var=char_t, default_c_val="")
1395 CALL section_add_keyword(section, keyword)
1396 CALL keyword_release(keyword)
1397
1398 CALL keyword_create(keyword, __location__, name="FIT", &
1399 description="Pass native tblite tagdiff --fit, producing output suitable for tblite fit.", &
1400 usage="FIT T", default_l_val=.false., lone_keyword_l_val=.true.)
1401 CALL section_add_keyword(section, keyword)
1402 CALL keyword_release(keyword)
1403
1404 END SUBROUTINE create_xtb_reference_cli_tagdiff_section
1405
1406! **************************************************************************************************
1407!> \brief Creates the &REFERENCE_CLI%IMPLICIT_SOLVATION section for native tblite.
1408!> \param section section to create
1409! **************************************************************************************************
1410 SUBROUTINE create_xtb_reference_cli_solvation_section(section)
1411 TYPE(section_type), POINTER :: section
1412
1413 TYPE(keyword_type), POINTER :: keyword
1414
1415 cpassert(.NOT. ASSOCIATED(section))
1416 CALL section_create(section, __location__, name="IMPLICIT_SOLVATION", &
1417 description="Native tblite implicit-solvation settings for the external REFERENCE_CLI "// &
1418 "diagnostic command. This section does not affect the production CP2K/tblite calculation. "// &
1419 "The section is active when present; no additional enable keyword is needed. "// &
1420 "CP2K aborts for fully three-dimensional periodic cells and prints a warning for one- or "// &
1421 "two-dimensional periodic cells because native tblite's implicit-solvent models are mainly "// &
1422 "molecular continuum-solvation diagnostics. "// &
1423 "MODEL selects the native tblite run solvation switch: ALPB maps to --alpb, GBSA to --gbsa, "// &
1424 "GBE to --gbe, GB to --gb, and CPCM to --cpcm. SOLVENT is the argument passed to that switch. "// &
1425 "For ALPB and GBSA it must be a named solvent with tblite parameters; for GBE, GB, and CPCM "// &
1426 "it can be either a named solvent or a dielectric constant written as a token such as 78.36. "// &
1427 "BORN_KERNEL maps to --born-kernel and applies only to ALPB, GBSA, GBE, and GB; AUTO leaves "// &
1428 "the native tblite model-dependent default untouched. SOLUTION_STATE maps to --solv-state "// &
1429 "and is only supported for the parametrized named solvent ALPB/GBSA models; GSOLV leaves "// &
1430 "the native tblite default untouched.", &
1431 n_keywords=4, repeats=.false.)
1432
1433 NULLIFY (keyword)
1434 CALL keyword_create(keyword, __location__, name="MODEL", &
1435 description="Implicit-solvation model passed to native tblite run. ALPB selects the "// &
1436 "parametrized analytical linearized Poisson-Boltzmann model with CDS and solution-state "// &
1437 "shift support. GBSA selects the parametrized generalized Born surface-area model with CDS "// &
1438 "and solution-state shift support. GBE selects finite-epsilon generalized Born/ALPB "// &
1439 "electrostatics without the named-solvent CDS and shift terms. GB selects generalized Born "// &
1440 "electrostatics without the named-solvent CDS and shift terms. CPCM selects tblite's "// &
1441 "conductor-like polarizable continuum model.", &
1442 usage="MODEL (ALPB|GBSA|GBE|GB|CPCM)", &
1443 enum_c_vals=s2a("ALPB", "GBSA", "GBE", "GB", "CPCM"), &
1444 enum_i_vals=[tblite_cli_solvation_alpb, tblite_cli_solvation_gbsa, &
1445 tblite_cli_solvation_gbe, tblite_cli_solvation_gb, &
1446 tblite_cli_solvation_cpcm], &
1447 enum_desc=s2a("Use native tblite --alpb.", &
1448 "Use native tblite --gbsa.", &
1449 "Use native tblite --gbe.", &
1450 "Use native tblite --gb.", &
1451 "Use native tblite --cpcm."), &
1452 default_i_val=tblite_cli_solvation_alpb)
1453 CALL section_add_keyword(section, keyword)
1454 CALL keyword_release(keyword)
1455
1456 CALL keyword_create(keyword, __location__, name="SOLVENT", &
1457 description="Solvent argument passed to the selected native tblite solvation switch. "// &
1458 "For MODEL ALPB and MODEL GBSA this must be a named solvent supported by tblite's "// &
1459 "parametrized solvation data, for example water, acetone, methanol, thf, or toluene. "// &
1460 "For MODEL GBE, MODEL GB, and MODEL CPCM this can also be a dielectric constant, for "// &
1461 "example 78.36. Native tblite normalizes names by ignoring case, spaces, commas, and "// &
1462 "hyphens before lookup.", &
1463 usage="SOLVENT water", n_var=1, type_of_var=char_t, default_c_val="")
1464 CALL section_add_keyword(section, keyword)
1465 CALL keyword_release(keyword)
1466
1467 CALL keyword_create(keyword, __location__, name="BORN_KERNEL", &
1468 description="Born interaction kernel passed to native tblite as --born-kernel. AUTO leaves "// &
1469 "the native default untouched: tblite uses p16 for ALPB/GBE and still for GB/GBSA. P16 "// &
1470 "selects the Lange p16 kernel, while STILL selects the classical Still kernel. This keyword "// &
1471 "is not valid with MODEL CPCM because CPCM does not use the Born-kernel machinery.", &
1472 usage="BORN_KERNEL (AUTO|P16|STILL)", &
1473 enum_c_vals=s2a("AUTO", "P16", "STILL"), &
1474 enum_i_vals=[tblite_cli_born_kernel_auto, tblite_cli_born_kernel_p16, &
1475 tblite_cli_born_kernel_still], &
1476 enum_desc=s2a("Use tblite's model-dependent default kernel.", &
1477 "Use the Lange p16 Born kernel.", &
1478 "Use the classical Still Born kernel."), &
1479 default_i_val=tblite_cli_born_kernel_auto)
1480 CALL section_add_keyword(section, keyword)
1481 CALL keyword_release(keyword)
1482
1483 CALL keyword_create(keyword, __location__, name="SOLUTION_STATE", &
1484 description="Solution-state convention passed to native tblite as --solv-state. GSOLV is "// &
1485 "the default solvation free-energy convention. BAR1MOL applies the 1 bar ideal-gas to "// &
1486 "1 mol/L liquid-solution shift. REFERENCE requests tblite's reference-state convention. "// &
1487 "Native tblite supports non-default solution-state shifts only for named parametrized "// &
1488 "ALPB/GBSA solvents, not for GBE, GB, or CPCM.", &
1489 usage="SOLUTION_STATE (GSOLV|BAR1MOL|REFERENCE)", &
1490 enum_c_vals=s2a("GSOLV", "BAR1MOL", "REFERENCE"), &
1491 enum_i_vals=[tblite_cli_solution_state_gsolv, tblite_cli_solution_state_bar1mol, &
1492 tblite_cli_solution_state_reference], &
1493 enum_desc=s2a("Use tblite's default solvation free-energy convention.", &
1494 "Apply the 1 bar ideal-gas to 1 mol/L solution shift.", &
1495 "Use tblite's reference-state convention."), &
1496 default_i_val=tblite_cli_solution_state_gsolv)
1497 CALL section_add_keyword(section, keyword)
1498 CALL keyword_release(keyword)
1499
1500 END SUBROUTINE create_xtb_reference_cli_solvation_section
1501
1502END 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:1282
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:51
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::dispersion_d3
integer, parameter, public dispersion_d3
Definition input_constants.F:1299
input_constants::gfn1xtb
integer, parameter, public gfn1xtb
Definition input_constants.F:1441
input_constants::dispersion_uff
integer, parameter, public dispersion_uff
Definition input_constants.F:1299
input_constants::tblite_scc_mixer_cp2k
integer, parameter, public tblite_scc_mixer_cp2k
Definition input_constants.F:1447
input_constants::tblite_scc_mixer_none
integer, parameter, public tblite_scc_mixer_none
Definition input_constants.F:1447
input_constants::tblite_mixer_memory_inherit
integer, parameter, public tblite_mixer_memory_inherit
Definition input_constants.F:1453
input_constants::tblite_guess_sad
integer, parameter, public tblite_guess_sad
Definition input_constants.F:1462
input_constants::tblite_cli_born_kernel_p16
integer, parameter, public tblite_cli_born_kernel_p16
Definition input_constants.F:1478
input_constants::tblite_solver_gvd
integer, parameter, public tblite_solver_gvd
Definition input_constants.F:1467
input_constants::tblite_mixer_damping_default
real(kind=dp), parameter, public tblite_mixer_damping_default
Definition input_constants.F:1455
input_constants::tblite_cli_solution_state_gsolv
integer, parameter, public tblite_cli_solution_state_gsolv
Definition input_constants.F:1482
input_constants::tblite_guess_eeq
integer, parameter, public tblite_guess_eeq
Definition input_constants.F:1462
input_constants::tblite_cli_solution_state_reference
integer, parameter, public tblite_cli_solution_state_reference
Definition input_constants.F:1482
input_constants::tblite_cli_born_kernel_still
integer, parameter, public tblite_cli_born_kernel_still
Definition input_constants.F:1478
input_constants::ipea1xtb
integer, parameter, public ipea1xtb
Definition input_constants.F:1441
input_constants::tblite_cli_solvation_gb
integer, parameter, public tblite_cli_solvation_gb
Definition input_constants.F:1471
input_constants::dispersion_d3bj
integer, parameter, public dispersion_d3bj
Definition input_constants.F:1299
input_constants::tblite_solver_gvr
integer, parameter, public tblite_solver_gvr
Definition input_constants.F:1467
input_constants::tblite_scc_mixer_tblite
integer, parameter, public tblite_scc_mixer_tblite
Definition input_constants.F:1447
input_constants::tblite_mixer_iterations_default
integer, parameter, public tblite_mixer_iterations_default
Definition input_constants.F:1453
input_constants::tblite_cli_solution_state_bar1mol
integer, parameter, public tblite_cli_solution_state_bar1mol
Definition input_constants.F:1482
input_constants::tblite_cli_solvation_alpb
integer, parameter, public tblite_cli_solvation_alpb
Definition input_constants.F:1471
input_constants::tblite_mixer_max_weight_default
real(kind=dp), parameter, public tblite_mixer_max_weight_default
Definition input_constants.F:1455
input_constants::tblite_cli_born_kernel_auto
integer, parameter, public tblite_cli_born_kernel_auto
Definition input_constants.F:1478
input_constants::tblite_mixer_omega0_default
real(kind=dp), parameter, public tblite_mixer_omega0_default
Definition input_constants.F:1455
input_constants::tblite_scc_mixer_auto
integer, parameter, public tblite_scc_mixer_auto
Definition input_constants.F:1447
input_constants::tblite_cli_solvation_cpcm
integer, parameter, public tblite_cli_solvation_cpcm
Definition input_constants.F:1471
input_constants::tblite_cli_solvation_gbe
integer, parameter, public tblite_cli_solvation_gbe
Definition input_constants.F:1471
input_constants::gfn_tblite
integer, parameter, public gfn_tblite
Definition input_constants.F:1441
input_constants::tblite_cli_solvation_gbsa
integer, parameter, public tblite_cli_solvation_gbsa
Definition input_constants.F:1471
input_constants::dispersion_d2
integer, parameter, public dispersion_d2
Definition input_constants.F:1299
input_constants::gfn2xtb
integer, parameter, public gfn2xtb
Definition input_constants.F:1441
input_constants::tblite_guess_ceh
integer, parameter, public tblite_guess_ceh
Definition input_constants.F:1462
input_constants::tblite_mixer_weight_factor_default
real(kind=dp), parameter, public tblite_mixer_weight_factor_default
Definition input_constants.F:1455
input_constants::tblite_mixer_min_weight_default
real(kind=dp), parameter, public tblite_mixer_min_weight_default
Definition input_constants.F:1455
input_constants::slater
integer, parameter, public slater
Definition input_constants.F:176
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:1297
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:448
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:514
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:570
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