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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: &
16 asgeirsson2017, bannwarth2019, caldeweyher2017, caldeweyher2020, elstner1998, grimme2017, &
17 hu2007, porezag1995, seifert1996, zhechkov2005
18 USE eeq_input, ONLY: create_eeq_control_section
19 USE input_constants, ONLY: &
20 dispersion_d2, dispersion_d3, dispersion_d3bj, dispersion_uff, gfn1xtb, gfn2xtb, &
21 gfn_tblite, ipea1xtb, slater, tblite_scc_mixer_auto, tblite_scc_mixer_cp2k, &
22 tblite_scc_mixer_none, tblite_scc_mixer_tblite
23 USE input_cp2k_mm, ONLY: create_genpot_section
24 USE input_keyword_types, ONLY: keyword_create,&
25 keyword_release,&
26 keyword_type
27 USE input_section_types, ONLY: section_add_keyword,&
28 section_add_subsection,&
29 section_create,&
30 section_release,&
31 section_type
32 USE input_val_types, ONLY: char_t
33 USE kinds, ONLY: dp
34 USE string_utilities, ONLY: s2a
35#include "./base/base_uses.f90"
36
37 IMPLICIT NONE
38 PRIVATE
39
40 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_tb'
41
42 PUBLIC :: create_dftb_control_section, create_xtb_control_section
43
44CONTAINS
45
46! **************************************************************************************************
47!> \brief ...
48!> \param section ...
49! **************************************************************************************************
50 SUBROUTINE create_dftb_control_section(section)
51 TYPE(section_type), POINTER :: section
52
53 TYPE(keyword_type), POINTER :: keyword
54 TYPE(section_type), POINTER :: subsection
55
56 cpassert(.NOT. ASSOCIATED(section))
57 CALL section_create(section, __location__, name="DFTB", &
58 description="Parameters needed to set up the DFTB methods", &
59 n_keywords=1, n_subsections=1, repeats=.false., &
60 citations=[porezag1995, seifert1996, elstner1998, zhechkov2005])
61
62 NULLIFY (subsection)
63 CALL create_dftb_parameter_section(subsection)
64 CALL section_add_subsection(section, subsection)
65 CALL section_release(subsection)
66
67 NULLIFY (keyword)
68 CALL keyword_create(keyword, __location__, name="self_consistent", &
69 description="Use self-consistent method", &
70 citations=[elstner1998], &
71 usage="SELF_CONSISTENT", default_l_val=.true.)
72 CALL section_add_keyword(section, keyword)
73 CALL keyword_release(keyword)
74
75 CALL keyword_create(keyword, __location__, name="orthogonal_basis", &
76 description="Assume orthogonal basis set", &
77 usage="ORTHOGONAL_BASIS", default_l_val=.false.)
78 CALL section_add_keyword(section, keyword)
79 CALL keyword_release(keyword)
80
81 CALL keyword_create(keyword, __location__, name="do_ewald", &
82 description="Deprecated debug override for the DFTB Ewald treatment. "// &
83 "By default the setting is inferred from SUBSYS/CELL/PERIODIC. "// &
84 "If set to TRUE, the DFT/POISSON section must use a periodic Poisson solver.", &
85 usage="DO_EWALD", default_l_val=.false., lone_keyword_l_val=.true., &
86 deprecation_notice="Use SUBSYS/CELL/PERIODIC to select periodicity. "// &
87 "DO_EWALD is retained only as a debug override for the DFTB Ewald path.")
88 CALL section_add_keyword(section, keyword)
89 CALL keyword_release(keyword)
90
91 CALL keyword_create(keyword, __location__, name="dispersion", &
92 description="Use dispersion correction", &
93 citations=[zhechkov2005], lone_keyword_l_val=.true., &
94 usage="DISPERSION", default_l_val=.false.)
95 CALL section_add_keyword(section, keyword)
96 CALL keyword_release(keyword)
97
98 CALL keyword_create(keyword, __location__, name="DIAGONAL_DFTB3", &
99 description="Use a diagonal version of the 3rd order energy correction (DFTB3) ", &
100 lone_keyword_l_val=.true., &
101 usage="DIAGONAL_DFTB3", default_l_val=.false.)
102 CALL section_add_keyword(section, keyword)
103 CALL keyword_release(keyword)
104
105 CALL keyword_create(keyword, __location__, name="HB_SR_GAMMA", &
106 description="Uses a modified version for the GAMMA within the SCC-DFTB scheme, "// &
107 "specifically tuned for hydrogen bonds.", &
108 citations=[hu2007], lone_keyword_l_val=.true., &
109 usage="HB_SR_GAMMA", default_l_val=.false.)
110 CALL section_add_keyword(section, keyword)
111 CALL keyword_release(keyword)
112
113 CALL keyword_create(keyword, __location__, name="eps_disp", &
114 description="Define accuracy of dispersion interaction", &
115 usage="EPS_DISP", default_r_val=0.0001_dp)
116 CALL section_add_keyword(section, keyword)
117 CALL keyword_release(keyword)
118
119 CALL add_tb_scc_mixer_keywords(section, "CP2K-internal DFTB", &
120 "AUTO keeps the existing CP2K density/SCF mixing path for DFTB.")
121
122 END SUBROUTINE create_dftb_control_section
123
124! **************************************************************************************************
125!> \brief ...
126!> \param section ...
127! **************************************************************************************************
128 SUBROUTINE create_xtb_control_section(section)
129 TYPE(section_type), POINTER :: section
130
131 TYPE(keyword_type), POINTER :: keyword
132 TYPE(section_type), POINTER :: subsection
133
134 cpassert(.NOT. ASSOCIATED(section))
135 CALL section_create(section, __location__, name="xTB", &
136 description="Parameters needed to set up the xTB methods", &
137 n_keywords=1, n_subsections=1, repeats=.false., &
138 citations=[grimme2017])
139
140 NULLIFY (subsection)
141 CALL create_xtb_parameter_section(subsection)
142 CALL section_add_subsection(section, subsection)
143 CALL section_release(subsection)
144
145 CALL create_xtb_nonbonded_section(subsection)
146 CALL section_add_subsection(section, subsection)
147 CALL section_release(subsection)
148
149 CALL create_eeq_control_section(subsection)
150 CALL section_add_subsection(section, subsection)
151 CALL section_release(subsection)
152
153 CALL create_xtb_tblite_section(subsection)
154 CALL section_add_subsection(section, subsection)
155 CALL section_release(subsection)
156
157 NULLIFY (keyword)
158 CALL keyword_create(keyword, __location__, name="GFN_TYPE", &
159 description="Selects the xTB backend. GFN_TYPE 1 uses the CP2K-internal GFN1-xTB "// &
160 "implementation. GFN_TYPE TBLITE uses the tblite backend and requires an XTB/TBLITE "// &
161 "section, where the actual tblite method is selected.", &
162 usage="GFN_TYPE (0|1|TBLITE)", &
163 enum_c_vals=s2a("0", "1", "TBLITE"), &
164 enum_i_vals=[0, gfn1xtb, gfn_tblite], &
165 enum_desc=s2a("Use the CP2K-internal GFN0-xTB implementation.", &
166 "Use the CP2K-internal GFN1-xTB implementation.", &
167 "Use the CP2K/tblite backend; requires XTB/TBLITE."), &
168 default_i_val=gfn1xtb)
169 CALL section_add_keyword(section, keyword)
170 CALL keyword_release(keyword)
171
172 CALL add_tb_scc_mixer_keywords(section, "CP2K-internal xTB", &
173 "AUTO keeps the CP2K charge mixer for CP2K-internal xTB.")
174
175 CALL keyword_create(keyword, __location__, name="DO_EWALD", &
176 description="Deprecated debug override for the xTB Ewald treatment. "// &
177 "By default the setting is inferred from SUBSYS/CELL/PERIODIC. "// &
178 "If set to TRUE for CP2K-internal xTB, the DFT/POISSON section must use a periodic "// &
179 "Poisson solver. For CP2K/tblite, the periodic long-range treatment is performed "// &
180 "inside tblite.", &
181 usage="DO_EWALD", default_l_val=.false., lone_keyword_l_val=.true., &
182 deprecation_notice="Use SUBSYS/CELL/PERIODIC to select periodicity. "// &
183 "DO_EWALD is retained only as a debug override for the CP2K-internal xTB Ewald path.")
184 CALL section_add_keyword(section, keyword)
185 CALL keyword_release(keyword)
186
187 CALL keyword_create(keyword, __location__, name="STO_NG", &
188 description="Provides the order of the Slater orbital expansion in GTOs.", &
189 usage="STO_NG 3", default_i_val=6)
190 CALL section_add_keyword(section, keyword)
191 CALL keyword_release(keyword)
192
193 CALL keyword_create(keyword, __location__, name="HYDROGEN_STO_NG", &
194 description="Number of GTOs for Hydrogen basis expansion.", &
195 usage="HYDROGEN_STO_NG 3", default_i_val=4)
196 CALL section_add_keyword(section, keyword)
197 CALL keyword_release(keyword)
198
199 CALL keyword_create(keyword, __location__, name="USE_HALOGEN_CORRECTION", &
200 description="Use XB interaction term", &
201 usage="USE_HALOGEN_CORRECTION T", default_l_val=.true., lone_keyword_l_val=.true.)
202 CALL section_add_keyword(section, keyword)
203 CALL keyword_release(keyword)
204
205 CALL keyword_create(keyword, __location__, name="DO_NONBONDED", &
206 description="Controls the computation of real-space "// &
207 "(short-range) nonbonded interactions as correction to xTB.", &
208 usage="DO_NONBONDED T", default_l_val=.false., lone_keyword_l_val=.true.)
209 CALL section_add_keyword(section, keyword)
210 CALL keyword_release(keyword)
211
212 CALL keyword_create(keyword, __location__, name="VDW_POTENTIAL", &
213 description="vdW potential to be used: NONE, DFTD3, DFTD4. "// &
214 "Defaults: DFTD3(gfn1), DFTD4(gfn0, gfn2).", &
215 usage="VDW_POTENTIAL type", default_c_val="")
216 CALL section_add_keyword(section, keyword)
217 CALL keyword_release(keyword)
218
219 CALL keyword_create(keyword, __location__, name="COULOMB_INTERACTION", &
220 description="Use Coulomb interaction terms (electrostatics + TB3); for debug only", &
221 usage="COULOMB_INTERACTION T", default_l_val=.true., lone_keyword_l_val=.true.)
222 CALL section_add_keyword(section, keyword)
223 CALL keyword_release(keyword)
224
225 CALL keyword_create(keyword, __location__, name="COULOMB_LR", &
226 description="Use Coulomb LR (1/r) interaction terms; for debug only", &
227 usage="COULOMB_LR T", default_l_val=.true., lone_keyword_l_val=.true.)
228 CALL section_add_keyword(section, keyword)
229 CALL keyword_release(keyword)
230
231 CALL keyword_create(keyword, __location__, name="TB3_INTERACTION", &
232 description="Use TB3 interaction terms; for debug only", &
233 usage="TB3_INTERACTION T", default_l_val=.true., lone_keyword_l_val=.true.)
234 CALL section_add_keyword(section, keyword)
235 CALL keyword_release(keyword)
236
237 CALL keyword_create(keyword, __location__, name="CHECK_ATOMIC_CHARGES", &
238 description="Stop calculation if atomic charges are outside chemical range.", &
239 usage="CHECK_ATOMIC_CHARGES T", default_l_val=.true., lone_keyword_l_val=.true.)
240 CALL section_add_keyword(section, keyword)
241 CALL keyword_release(keyword)
242
243 CALL keyword_create(keyword, __location__, name="VARIATIONAL_DIPOLE", &
244 description="gfn0-xTB use dipole definition from energy derivative.", &
245 usage="VARIATIONAL_DIPOLE T", default_l_val=.false., lone_keyword_l_val=.true.)
246 CALL section_add_keyword(section, keyword)
247 CALL keyword_release(keyword)
248
249 CALL keyword_create(keyword, __location__, name="EPS_PAIRPOTENTIAL", &
250 description="Accuracy for the repulsive pair potential.", &
251 usage="EPS_PAIRPOTENTIAL 1.0E-8", default_r_val=1.0e-10_dp)
252 CALL section_add_keyword(section, keyword)
253 CALL keyword_release(keyword)
254
255 CALL keyword_create(keyword, __location__, name="EN_SHIFT_TYPE", &
256 description="Shift function for electronegativity in EEQ method. "// &
257 "[Select/Molecule/Crystal] Default Select from periodicity.", &
258 usage="EN_SHIFT_TYPE [Select/Molecule/Crystal]", &
259 n_var=1, type_of_var=char_t, default_c_val="Molecule")
260 CALL section_add_keyword(section, keyword)
261 CALL keyword_release(keyword)
262
263 END SUBROUTINE create_xtb_control_section
264
265! **************************************************************************************************
266!> \brief ...
267!> \param section ...
268! **************************************************************************************************
269 SUBROUTINE create_dftb_parameter_section(section)
270
271 TYPE(section_type), POINTER :: section
272
273 TYPE(keyword_type), POINTER :: keyword
274
275 cpassert(.NOT. ASSOCIATED(section))
276
277 CALL section_create(section, __location__, name="PARAMETER", &
278 description="Information on where to find DFTB parameters", &
279 n_keywords=1, n_subsections=0, repeats=.false.)
280
281 NULLIFY (keyword)
282 CALL keyword_create(keyword, __location__, name="SK_FILE", &
283 description="Define parameter file for atom pair", &
284 usage="SK_FILE a1 a2 filename", &
285 n_var=3, type_of_var=char_t, repeats=.true.)
286 CALL section_add_keyword(section, keyword)
287 CALL keyword_release(keyword)
288
289 CALL keyword_create(keyword, __location__, name="PARAM_FILE_PATH", &
290 description="Specify the directory with the DFTB parameter files. "// &
291 "Used in combination with the filenames specified in the file "// &
292 "given in PARAM_FILE_NAME.", usage="PARAM_FILE_PATH pathname", &
293 n_var=1, type_of_var=char_t, default_c_val="./")
294 CALL section_add_keyword(section, keyword)
295 CALL keyword_release(keyword)
296
297 CALL keyword_create(keyword, __location__, name="PARAM_FILE_NAME", &
298 description="Specify file that contains the names of "// &
299 "Slater-Koster tables: A plain text file, each line has the "// &
300 'format "ATOM1 ATOM2 filename.spl".', &
301 usage="PARAM_FILE_NAME filename", &
302 n_var=1, type_of_var=char_t, default_c_val="")
303 CALL section_add_keyword(section, keyword)
304 CALL keyword_release(keyword)
305
306 CALL keyword_create(keyword, __location__, name="DISPERSION_TYPE", &
307 description="Use dispersion correction of the specified type."// &
308 " Dispersion correction has to be switched on in the DFTB section.", &
309 usage="DISPERSION_TYPE (UFF|D3|D3(BJ)|D2)", &
310 enum_c_vals=s2a("UFF", "D3", "D3(BJ)", "D2"), &
311 enum_i_vals=[dispersion_uff, dispersion_d3, dispersion_d3bj, dispersion_d2], &
312 enum_desc=s2a("Uses the UFF force field for a pair potential dispersion correction.", &
313 "Uses the Grimme D3 method (simplified) for a pair potential dispersion correction.", &
314 "Uses the Grimme D3 method (simplified) with Becke-Johnson attenuation.", &
315 "Uses the Grimme D2 method for pair potential dispersion correction."), &
316 default_i_val=dispersion_uff)
317 CALL section_add_keyword(section, keyword)
318 CALL keyword_release(keyword)
319
320 CALL keyword_create(keyword, __location__, name="UFF_FORCE_FIELD", &
321 description="Name of file with UFF parameters that will be used "// &
322 "for the dispersion correction. Needs to be specified when "// &
323 "DISPERSION==.TRUE., otherwise cp2k crashes with a Segmentation "// &
324 "Fault.", usage="UFF_FORCE_FIELD filename", &
325 n_var=1, type_of_var=char_t, default_c_val="")
326 CALL section_add_keyword(section, keyword)
327 CALL keyword_release(keyword)
328
329 CALL keyword_create(keyword, __location__, name="DISPERSION_PARAMETER_FILE", &
330 description="Specify file that contains the atomic dispersion "// &
331 "parameters for the D3 method", &
332 usage="DISPERSION_PARAMETER_FILE filename", &
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="DISPERSION_RADIUS", &
338 description="Define radius of dispersion interaction", &
339 usage="DISPERSION_RADIUS", default_r_val=15._dp)
340 CALL section_add_keyword(section, keyword)
341 CALL keyword_release(keyword)
342
343 CALL keyword_create(keyword, __location__, name="COORDINATION_CUTOFF", &
344 description="Define cutoff for coordination number calculation", &
345 usage="COORDINATION_CUTOFF", default_r_val=1.e-6_dp)
346 CALL section_add_keyword(section, keyword)
347 CALL keyword_release(keyword)
348
349 CALL keyword_create(keyword, __location__, name="D3_SCALING", &
350 description="Scaling parameters (s6,sr6,s8) for the D3 dispersion method,", &
351 usage="D3_SCALING 1.0 1.0 1.0", n_var=3, default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp])
352 CALL section_add_keyword(section, keyword)
353 CALL keyword_release(keyword)
354
355 CALL keyword_create(keyword, __location__, name="D3BJ_SCALING", &
356 description="Scaling parameters (s6,a1,s8,a2) for the D3(BJ) dispersion method,", &
357 usage="D3BJ_SCALING 1.0 1.0 1.0 1.0", n_var=4, &
358 default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp])
359 CALL section_add_keyword(section, keyword)
360 CALL keyword_release(keyword)
361
362 CALL keyword_create(keyword, __location__, name="D2_SCALING", &
363 description="Scaling parameter for the D2 dispersion method,", &
364 usage="D2_SCALING 1.0", default_r_val=1.0_dp)
365 CALL section_add_keyword(section, keyword)
366 CALL keyword_release(keyword)
367
368 CALL keyword_create(keyword, __location__, name="D2_EXP_PRE", &
369 description="Exp prefactor for damping for the D2 dispersion method,", &
370 usage="D2_EXP_PRE 2.0", default_r_val=2.0_dp)
371 CALL section_add_keyword(section, keyword)
372 CALL keyword_release(keyword)
373
374 CALL keyword_create(keyword, __location__, name="HB_SR_PARAM", &
375 description="Uses a modified version for the GAMMA within the SCC-DFTB scheme, "// &
376 "specifically tuned for hydrogen bonds. Specify the exponent used in the exponential.", &
377 usage="HB_SR_PARAM {real}", default_r_val=4.0_dp)
378 CALL section_add_keyword(section, keyword)
379 CALL keyword_release(keyword)
380
381 END SUBROUTINE create_dftb_parameter_section
382
383! **************************************************************************************************
384!> \brief ...
385!> \param section ...
386! **************************************************************************************************
387 SUBROUTINE create_xtb_parameter_section(section)
388
389 TYPE(section_type), POINTER :: section
390
391 TYPE(keyword_type), POINTER :: keyword
392
393 cpassert(.NOT. ASSOCIATED(section))
394
395 CALL section_create(section, __location__, name="PARAMETER", &
396 description="Information on and where to find xTB parameters", &
397 n_keywords=1, n_subsections=0, repeats=.false.)
398
399 NULLIFY (keyword)
400 CALL keyword_create(keyword, __location__, name="PARAM_FILE_PATH", &
401 description="Specify the directory with the xTB parameter file. ", &
402 usage="PARAM_FILE_PATH pathname", &
403 n_var=1, type_of_var=char_t, default_c_val="")
404 CALL section_add_keyword(section, keyword)
405 CALL keyword_release(keyword)
406
407 CALL keyword_create(keyword, __location__, name="PARAM_FILE_NAME", &
408 description="Specify file that contains all xTB default parameters. ", &
409 usage="PARAM_FILE_NAME filename", &
410 n_var=1, type_of_var=char_t, default_c_val="xTB_parameters")
411 CALL section_add_keyword(section, keyword)
412 CALL keyword_release(keyword)
413
414 CALL keyword_create(keyword, __location__, name="DISPERSION_PARAMETER_FILE", &
415 description="Specify file that contains the atomic dispersion "// &
416 "parameters for the D3 method", &
417 usage="DISPERSION_PARAMETER_FILE filename", &
418 n_var=1, type_of_var=char_t, default_c_val="dftd3.dat")
419 CALL section_add_keyword(section, keyword)
420 CALL keyword_release(keyword)
421
422 CALL keyword_create(keyword, __location__, name="DISPERSION_RADIUS", &
423 description="Define radius of dispersion interaction", &
424 usage="DISPERSION_RADIUS", default_r_val=15._dp)
425 CALL section_add_keyword(section, keyword)
426 CALL keyword_release(keyword)
427
428 CALL keyword_create(keyword, __location__, name="COORDINATION_CUTOFF", &
429 description="Define cutoff for coordination number calculation", &
430 usage="COORDINATION_CUTOFF", default_r_val=1.e-6_dp)
431 CALL section_add_keyword(section, keyword)
432 CALL keyword_release(keyword)
433
434 CALL keyword_create(keyword, __location__, name="D3BJ_SCALING", &
435 description="Scaling parameters (s6,s8) for the D3 dispersion method.", &
436 usage="D3BJ_SCALING 1.0 2.4", n_var=2, default_r_vals=[1.0_dp, 2.4_dp])
437 CALL section_add_keyword(section, keyword)
438 CALL keyword_release(keyword)
439
440 CALL keyword_create(keyword, __location__, name="D3BJ_PARAM", &
441 description="Becke-Johnson parameters (a1, a2 for the D3 dispersion method.", &
442 usage="D3BJ_PARAM 0.63 5.0", n_var=2, default_r_vals=[0.63_dp, 5.0_dp])
443 CALL section_add_keyword(section, keyword)
444 CALL keyword_release(keyword)
445
446 CALL keyword_create(keyword, __location__, name="HUCKEL_CONSTANTS", &
447 description="Huckel parameters (s, p, d, sp, 2sH).", &
448 usage="HUCKEL_CONSTANTS 1.85 2.25 2.00 2.08 2.85", n_var=5, &
449 default_r_vals=[1.85_dp, 2.25_dp, 2.00_dp, 2.08_dp, 2.85_dp])
450 CALL section_add_keyword(section, keyword)
451 CALL keyword_release(keyword)
452
453 CALL keyword_create(keyword, __location__, name="COULOMB_CONSTANTS", &
454 description="Scaling parameters for Coulomb interactions (electrons, nuclei).", &
455 usage="COULOMB_CONSTANTS 2.00 1.50", n_var=2, &
456 default_r_vals=[2.00_dp, 1.50_dp])
457 CALL section_add_keyword(section, keyword)
458 CALL keyword_release(keyword)
459
460 CALL keyword_create(keyword, __location__, name="CN_CONSTANTS", &
461 description="Scaling parameters for Coordination number correction term.", &
462 usage="CN_CONSTANTS 0.006 -0.003 -0.005", n_var=3, &
463 default_r_vals=[0.006_dp, -0.003_dp, -0.005_dp])
464 CALL section_add_keyword(section, keyword)
465 CALL keyword_release(keyword)
466
467 CALL keyword_create(keyword, __location__, name="EN_CONSTANTS", &
468 description="Scaling parameters for electronegativity correction term.", &
469 usage="EN_CONSTANTS -0.007 0.000 0.000", n_var=3, &
470 default_r_vals=[-0.007_dp, 0.000_dp, 0.000_dp])
471 CALL section_add_keyword(section, keyword)
472 CALL keyword_release(keyword)
473
474 CALL keyword_create(keyword, __location__, name="BEN_CONSTANT", &
475 description="Scaling parameter for electronegativity correction term.", &
476 usage="BEN_CONSTANT 4.0", n_var=1, &
477 default_r_val=4.0_dp)
478 CALL section_add_keyword(section, keyword)
479 CALL keyword_release(keyword)
480
481 CALL keyword_create(keyword, __location__, name="ENSCALE", &
482 description="Scaling parameter repulsive energy (dEN in exponential).", &
483 usage="ENSCALE 0.01", n_var=1, &
484 default_r_val=0.0_dp)
485 CALL section_add_keyword(section, keyword)
486 CALL keyword_release(keyword)
487
488 CALL keyword_create(keyword, __location__, name="HALOGEN_BINDING", &
489 description="Scaling parameters for electronegativity correction term.", &
490 usage="HALOGEN_BINDING 1.30 0.44", n_var=2, default_r_vals=[1.30_dp, 0.44_dp])
491 CALL section_add_keyword(section, keyword)
492 CALL keyword_release(keyword)
493
494 CALL keyword_create(keyword, __location__, name="KAB_PARAM", &
495 description="Specifies the specific Kab value for types A and B.", &
496 usage="KAB_PARAM kind1 kind2 value ", repeats=.true., &
497 n_var=-1, type_of_var=char_t)
498 CALL section_add_keyword(section, keyword)
499 CALL keyword_release(keyword)
500
501 CALL keyword_create(keyword, __location__, name="XB_RADIUS", &
502 description="Specifies the radius [Bohr] of the XB pair interaction in xTB.", &
503 usage="XB_RADIUS 20.0 ", repeats=.false., &
504 n_var=1, default_r_val=20.0_dp)
505 CALL section_add_keyword(section, keyword)
506 CALL keyword_release(keyword)
507
508 CALL keyword_create(keyword, __location__, name="COULOMB_SR_CUT", &
509 description="Maximum range of short range part of Coulomb interaction.", &
510 usage="COULOMB_SR_CUT 20.0 ", repeats=.false., &
511 n_var=1, default_r_val=20.0_dp)
512 CALL section_add_keyword(section, keyword)
513 CALL keyword_release(keyword)
514
515 CALL keyword_create(keyword, __location__, name="COULOMB_SR_EPS", &
516 description="Cutoff for short range part of Coulomb interaction.", &
517 usage="COULOMB_SR_EPS 1.E-3 ", repeats=.false., &
518 n_var=1, default_r_val=1.0e-03_dp)
519 CALL section_add_keyword(section, keyword)
520 CALL keyword_release(keyword)
521
522 CALL keyword_create(keyword, __location__, name="SRB_PARAMETER", &
523 description="SRB parameters (ksrb, esrb, gscal, c1, c2, shift).", &
524 usage="SRB_PARAMETER -0.0129 3.48 0.51 -1.71 2.11 0.0537", n_var=6, &
525 default_r_vals=[-0.0129_dp, 3.4847_dp, 0.5097_dp, &
526 -1.70549806_dp, 2.10878369_dp, 0.0537_dp])
527 CALL section_add_keyword(section, keyword)
528 CALL keyword_release(keyword)
529
530 END SUBROUTINE create_xtb_parameter_section
531! **************************************************************************************************
532!> \brief ...
533!> \param section ...
534! **************************************************************************************************
535 SUBROUTINE create_xtb_nonbonded_section(section)
536 TYPE(section_type), POINTER :: section
537
538 TYPE(keyword_type), POINTER :: keyword
539 TYPE(section_type), POINTER :: subsection
540
541 cpassert(.NOT. ASSOCIATED(section))
542 CALL section_create(section, __location__, name="NONBONDED", &
543 description="This section specifies the input parameters for NON-BONDED interactions.", &
544 n_keywords=1, n_subsections=0, repeats=.false.)
545 NULLIFY (subsection)
546
547 CALL create_genpot_section(subsection)
548 CALL section_add_subsection(section, subsection)
549 CALL section_release(subsection)
550
551 NULLIFY (keyword)
552 CALL keyword_create(keyword, __location__, name="DX", &
553 description="Parameter used for computing the derivative with the Ridders' method.", &
554 usage="DX <REAL>", default_r_val=0.1_dp, unit_str="bohr")
555 CALL section_add_keyword(section, keyword)
556 CALL keyword_release(keyword)
557
558 CALL keyword_create(keyword, __location__, name="ERROR_LIMIT", &
559 description="Checks that the error in computing the derivative is not larger than "// &
560 "the value set; in case error is larger a warning message is printed.", &
561 usage="ERROR_LIMIT <REAL>", default_r_val=1.0e-12_dp)
562 CALL section_add_keyword(section, keyword)
563 CALL keyword_release(keyword)
564
565 END SUBROUTINE create_xtb_nonbonded_section
566! **************************************************************************************************
567!> \brief Creates the &TBLITE section
568!> \param section the section to create
569!> \author JVP
570! **************************************************************************************************
571 SUBROUTINE create_xtb_tblite_section(section)
572 TYPE(section_type), POINTER :: section
573
574 TYPE(keyword_type), POINTER :: keyword
575 TYPE(section_type), POINTER :: subsection
576
577 cpassert(.NOT. ASSOCIATED(section))
578 CALL section_create(section, __location__, name="TBLITE", &
579 description="Section used to specify options for an xTB computation using tblite. "// &
580 "This section is required when XTB/GFN_TYPE is set to TBLITE. "// &
581 "Periodicity follows SUBSYS/CELL/PERIODIC; the deprecated XTB/DO_EWALD keyword "// &
582 "is read consistently with CP2K-internal xTB for diagnostics/debugging.", &
583 n_keywords=1, n_subsections=1, repeats=.false., citations=[caldeweyher2017, caldeweyher2020, &
584 asgeirsson2017, grimme2017, bannwarth2019])
585
586 NULLIFY (keyword)
587 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
588 description="Marks the tblite options section as present. The tblite backend is selected "// &
589 "with XTB/GFN_TYPE TBLITE.", &
590 lone_keyword_l_val=.true., default_l_val=.false.)
591 CALL section_add_keyword(section, keyword)
592 CALL keyword_release(keyword)
593
594 NULLIFY (keyword)
595 CALL keyword_create(keyword, __location__, name="METHOD", &
596 description="Selection of the method used in tblite.", &
597 usage="METHOD (GFN1|GFN2|IPEA1)", &
598 enum_c_vals=s2a("GFN1", "GFN2", "IPEA1"), &
599 enum_i_vals=[gfn1xtb, gfn2xtb, ipea1xtb], &
600 enum_desc=s2a("Uses the GFN1-XTB method by Grimme.", &
601 "Uses the GFN2-XTB method by Grimme.", &
602 "Uses the IEPEA1 method by Grimme."), &
603 default_i_val=gfn2xtb)
604 CALL section_add_keyword(section, keyword)
605 CALL keyword_release(keyword)
606
607 CALL add_tb_scc_mixer_keywords(section, "CP2K/tblite xTB", &
608 "AUTO uses tblite's internal SCC mixer.")
609
610 NULLIFY (keyword)
611 CALL keyword_create(keyword, __location__, name="REFERENCE_CLI", &
612 description="Enable the native tblite CLI reference check. If true, the "// &
613 "XTB/TBLITE/REFERENCE_CLI section must be present. The reference check is also "// &
614 "enabled whenever that section is present. This diagnostic path is skipped for "// &
615 "CP2K multi-k-point calculations, because the native tblite CLI does not reproduce "// &
616 "CP2K KPOINTS sampling.", &
617 usage="REFERENCE_CLI", default_l_val=.false., lone_keyword_l_val=.true.)
618 CALL section_add_keyword(section, keyword)
619 CALL keyword_release(keyword)
620
621 NULLIFY (subsection)
622 CALL create_xtb_reference_cli_section(subsection)
623 CALL section_add_subsection(section, subsection)
624 CALL section_release(subsection)
625
626 END SUBROUTINE create_xtb_tblite_section
627
628! **************************************************************************************************
629!> \brief Adds common SCC-mixer keywords for TB methods.
630!> \param section section receiving the keywords
631!> \param TARGET method/path description for the manual text
632!> \param auto_desc AUTO behavior for this section
633! **************************************************************************************************
634 SUBROUTINE add_tb_scc_mixer_keywords(section, TARGET, auto_desc)
635 TYPE(section_type), POINTER :: section
636 CHARACTER(LEN=*), INTENT(IN) :: target, auto_desc
637
638 TYPE(keyword_type), POINTER :: keyword
639
640 NULLIFY (keyword)
641 CALL keyword_create(keyword, __location__, name="SCC_MIXER", &
642 description="Selects the SCC variable mixer for "//TARGET//" calculations. "// &
643 auto_desc//" TBLITE forces the tblite modified Broyden SCC mixer, CP2K forces CP2K "// &
644 "charge mixing, and NONE updates SCC variables without mixing.", &
645 usage="SCC_MIXER (AUTO|TBLITE|CP2K|NONE)", &
646 enum_c_vals=s2a("AUTO", "TBLITE", "CP2K", "NONE"), &
647 enum_i_vals=[tblite_scc_mixer_auto, tblite_scc_mixer_tblite, &
648 tblite_scc_mixer_cp2k, tblite_scc_mixer_none], &
649 enum_desc=s2a("Default method-dependent choice.", &
650 "Use the tblite modified Broyden SCC mixer.", &
651 "Use CP2K charge mixing for SCC variables.", &
652 "Do not mix SCC variables; for debugging."), &
653 default_i_val=tblite_scc_mixer_auto)
654 CALL section_add_keyword(section, keyword)
655 CALL keyword_release(keyword)
656
657 CALL keyword_create(keyword, __location__, name="TBLITE_MIXER_DAMPING", &
658 description="Damping parameter for the tblite modified Broyden SCC mixer. "// &
659 "Only active when the effective SCC mixer is TBLITE, either explicitly or via AUTO. "// &
660 "The iteration limit is taken from DFT/SCF/MAX_SCF.", &
661 usage="TBLITE_MIXER_DAMPING 0.4", default_r_val=0.4_dp)
662 CALL section_add_keyword(section, keyword)
663 CALL keyword_release(keyword)
664
665 END SUBROUTINE add_tb_scc_mixer_keywords
666
667! **************************************************************************************************
668!> \brief Creates the &REFERENCE_CLI section used to compare against native tblite.
669!> \param section the section to create
670! **************************************************************************************************
671 SUBROUTINE create_xtb_reference_cli_section(section)
672 TYPE(section_type), POINTER :: section
673
674 TYPE(keyword_type), POINTER :: keyword
675
676 cpassert(.NOT. ASSOCIATED(section))
677 CALL section_create(section, __location__, name="REFERENCE_CLI", &
678 description="Run the native tblite command line interface as a reference "// &
679 "for CP2K/tblite energies, nuclear gradients, and optionally virials. "// &
680 "The section is a lone section: if it is present, the reference check is enabled.", &
681 n_keywords=1, n_subsections=0, repeats=.false.)
682
683 NULLIFY (keyword)
684 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
685 description="Activates the native tblite CLI reference check when the section is present.", &
686 lone_keyword_l_val=.true., default_l_val=.false.)
687 CALL section_add_keyword(section, keyword)
688 CALL keyword_release(keyword)
689
690 CALL keyword_create(keyword, __location__, name="PROGRAM_NAME", &
691 description="Executable name or path for the native tblite command line program.", &
692 usage="PROGRAM_NAME tblite", n_var=1, type_of_var=char_t, default_c_val="tblite")
693 CALL section_add_keyword(section, keyword)
694 CALL keyword_release(keyword)
695
696 CALL keyword_create(keyword, __location__, name="WORK_DIRECTORY", &
697 description="Directory used for temporary native tblite CLI input and output files.", &
698 usage="WORK_DIRECTORY .", n_var=1, type_of_var=char_t, default_c_val=".")
699 CALL section_add_keyword(section, keyword)
700 CALL keyword_release(keyword)
701
702 CALL keyword_create(keyword, __location__, name="PREFIX", &
703 description="Prefix for temporary native tblite CLI input and output files.", &
704 usage="PREFIX tblite-reference", n_var=1, type_of_var=char_t, &
705 default_c_val="tblite-reference")
706 CALL section_add_keyword(section, keyword)
707 CALL keyword_release(keyword)
708
709 CALL keyword_create(keyword, __location__, name="KEEP_FILES", &
710 description="Keep the temporary native tblite CLI input and output files.", &
711 usage="KEEP_FILES T", default_l_val=.false., lone_keyword_l_val=.true.)
712 CALL section_add_keyword(section, keyword)
713 CALL keyword_release(keyword)
714
715 CALL keyword_create(keyword, __location__, name="ERROR_LIMIT", &
716 description="Tolerance for reporting reference CLI deviations.", &
717 usage="ERROR_LIMIT 1.0E-8", default_r_val=1.0e-8_dp)
718 CALL section_add_keyword(section, keyword)
719 CALL keyword_release(keyword)
720
721 CALL keyword_create(keyword, __location__, name="STOP_ON_ERROR", &
722 description="Abort if a checked reference CLI deviation exceeds ERROR_LIMIT.", &
723 usage="STOP_ON_ERROR T", default_l_val=.false., lone_keyword_l_val=.true.)
724 CALL section_add_keyword(section, keyword)
725 CALL keyword_release(keyword)
726
727 CALL keyword_create(keyword, __location__, name="CHECK_ENERGY", &
728 description="Compare CP2K/tblite energy against the native tblite CLI energy.", &
729 usage="CHECK_ENERGY T", default_l_val=.true., lone_keyword_l_val=.true.)
730 CALL section_add_keyword(section, keyword)
731 CALL keyword_release(keyword)
732
733 CALL keyword_create(keyword, __location__, name="CHECK_FORCES", &
734 description="Compare CP2K/tblite nuclear gradients against native tblite CLI gradients.", &
735 usage="CHECK_FORCES T", default_l_val=.true., lone_keyword_l_val=.true.)
736 CALL section_add_keyword(section, keyword)
737 CALL keyword_release(keyword)
738
739 CALL keyword_create(keyword, __location__, name="CHECK_VIRIAL", &
740 description="Compare CP2K/tblite virial against the native tblite CLI virial.", &
741 usage="CHECK_VIRIAL T", default_l_val=.false., lone_keyword_l_val=.true.)
742 CALL section_add_keyword(section, keyword)
743 CALL keyword_release(keyword)
744
745 CALL keyword_create(keyword, __location__, name="ACCURACY", &
746 description="Value passed to native tblite as --acc.", &
747 usage="ACCURACY 1.0", default_r_val=1.0_dp)
748 CALL section_add_keyword(section, keyword)
749 CALL keyword_release(keyword)
750
751 CALL keyword_create(keyword, __location__, name="ITERATIONS", &
752 description="Value passed to native tblite as --iterations.", &
753 usage="ITERATIONS 250", default_i_val=250)
754 CALL section_add_keyword(section, keyword)
755 CALL keyword_release(keyword)
756
757 END SUBROUTINE create_xtb_reference_cli_section
758
759END 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::caldeweyher2020
integer, save, public caldeweyher2020
Definition bibliography.F:36
bibliography::caldeweyher2017
integer, save, public caldeweyher2017
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::asgeirsson2017
integer, save, public asgeirsson2017
Definition bibliography.F:36
bibliography::porezag1995
integer, save, public porezag1995
Definition bibliography.F:36
bibliography::bannwarth2019
integer, save, public bannwarth2019
Definition bibliography.F:36
bibliography::seifert1996
integer, save, public seifert1996
Definition bibliography.F:36
bibliography::zhechkov2005
integer, save, public zhechkov2005
Definition bibliography.F:36
eeq_input
Input definition and setup for EEQ model.
Definition eeq_input.F:12
eeq_input::create_eeq_control_section
subroutine, public create_eeq_control_section(section)
...
Definition eeq_input.F:50
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::dispersion_d3
integer, parameter, public dispersion_d3
Definition input_constants.F:1214
input_constants::gfn1xtb
integer, parameter, public gfn1xtb
Definition input_constants.F:1352
input_constants::dispersion_uff
integer, parameter, public dispersion_uff
Definition input_constants.F:1214
input_constants::tblite_scc_mixer_cp2k
integer, parameter, public tblite_scc_mixer_cp2k
Definition input_constants.F:1358
input_constants::tblite_scc_mixer_none
integer, parameter, public tblite_scc_mixer_none
Definition input_constants.F:1358
input_constants::ipea1xtb
integer, parameter, public ipea1xtb
Definition input_constants.F:1352
input_constants::dispersion_d3bj
integer, parameter, public dispersion_d3bj
Definition input_constants.F:1214
input_constants::tblite_scc_mixer_tblite
integer, parameter, public tblite_scc_mixer_tblite
Definition input_constants.F:1358
input_constants::tblite_scc_mixer_auto
integer, parameter, public tblite_scc_mixer_auto
Definition input_constants.F:1358
input_constants::gfn_tblite
integer, parameter, public gfn_tblite
Definition input_constants.F:1352
input_constants::dispersion_d2
integer, parameter, public dispersion_d2
Definition input_constants.F:1214
input_constants::gfn2xtb
integer, parameter, public gfn2xtb
Definition input_constants.F:1352
input_constants::slater
integer, parameter, public slater
Definition input_constants.F:156
input_cp2k_mm
creates the mm section of the input
Definition input_cp2k_mm.F:16
input_cp2k_mm::create_genpot_section
subroutine, public create_genpot_section(section)
This section specifies the input parameters for a generic potential form.
Definition input_cp2k_mm.F:1293
input_cp2k_tb
function that build the dft section of the input
Definition input_cp2k_tb.F:14
input_cp2k_tb::create_dftb_control_section
subroutine, public create_dftb_control_section(section)
...
Definition input_cp2k_tb.F:51
input_cp2k_tb::create_xtb_control_section
subroutine, public create_xtb_control_section(section)
...
Definition input_cp2k_tb.F:129
input_keyword_types
represents keywords in an input
Definition input_keyword_types.F:14
input_keyword_types::keyword_release
subroutine, public keyword_release(keyword)
releases the given keyword (see doc/ReferenceCounting.html)
Definition input_keyword_types.F:440
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition input_keyword_types.F:156
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations, deprecation_notice)
creates a list of keywords
Definition input_section_types.F:158
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition input_section_types.F:511
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition input_section_types.F:567
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:238
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::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