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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 2000-2025 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: dispersion_d2,&
20 dispersion_d3,&
21 dispersion_d3bj,&
22 dispersion_uff,&
23 gfn1xtb,&
24 gfn2xtb,&
25 ipea1xtb,&
26 slater
27 USE input_cp2k_mm, ONLY: create_genpot_section
28 USE input_keyword_types, ONLY: keyword_create,&
29 keyword_release,&
30 keyword_type
31 USE input_section_types, ONLY: section_add_keyword,&
32 section_add_subsection,&
33 section_create,&
34 section_release,&
35 section_type
36 USE input_val_types, ONLY: char_t
37 USE kinds, ONLY: dp
38 USE string_utilities, ONLY: s2a
39#include "./base/base_uses.f90"
40
41 IMPLICIT NONE
42 PRIVATE
43
44 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_tb'
45
46 PUBLIC :: create_dftb_control_section, create_xtb_control_section
47
48CONTAINS
49
50! **************************************************************************************************
51!> \brief ...
52!> \param section ...
53! **************************************************************************************************
54 SUBROUTINE create_dftb_control_section(section)
55 TYPE(section_type), POINTER :: section
56
57 TYPE(keyword_type), POINTER :: keyword
58 TYPE(section_type), POINTER :: subsection
59
60 cpassert(.NOT. ASSOCIATED(section))
61 CALL section_create(section, __location__, name="DFTB", &
62 description="Parameters needed to set up the DFTB methods", &
63 n_keywords=1, n_subsections=1, repeats=.false., &
64 citations=(/porezag1995, seifert1996, elstner1998, zhechkov2005/))
65
66 NULLIFY (subsection)
67 CALL create_dftb_parameter_section(subsection)
68 CALL section_add_subsection(section, subsection)
69 CALL section_release(subsection)
70
71 NULLIFY (keyword)
72 CALL keyword_create(keyword, __location__, name="self_consistent", &
73 description="Use self-consistent method", &
74 citations=(/elstner1998/), &
75 usage="SELF_CONSISTENT", default_l_val=.true.)
76 CALL section_add_keyword(section, keyword)
77 CALL keyword_release(keyword)
78
79 CALL keyword_create(keyword, __location__, name="orthogonal_basis", &
80 description="Assume orthogonal basis set", &
81 usage="ORTHOGONAL_BASIS", default_l_val=.false.)
82 CALL section_add_keyword(section, keyword)
83 CALL keyword_release(keyword)
84
85 CALL keyword_create(keyword, __location__, name="do_ewald", &
86 description="Use Ewald type method instead of direct sum for Coulomb interaction", &
87 usage="DO_EWALD", default_l_val=.false., lone_keyword_l_val=.true.)
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 END SUBROUTINE create_dftb_control_section
120
121! **************************************************************************************************
122!> \brief ...
123!> \param section ...
124! **************************************************************************************************
125 SUBROUTINE create_xtb_control_section(section)
126 TYPE(section_type), POINTER :: section
127
128 TYPE(keyword_type), POINTER :: keyword
129 TYPE(section_type), POINTER :: subsection
130
131 cpassert(.NOT. ASSOCIATED(section))
132 CALL section_create(section, __location__, name="xTB", &
133 description="Parameters needed to set up the xTB methods", &
134 n_keywords=1, n_subsections=1, repeats=.false., &
135 citations=(/grimme2017/))
136
137 NULLIFY (subsection)
138 CALL create_xtb_parameter_section(subsection)
139 CALL section_add_subsection(section, subsection)
140 CALL section_release(subsection)
141
142 CALL create_xtb_nonbonded_section(subsection)
143 CALL section_add_subsection(section, subsection)
144 CALL section_release(subsection)
145
146 CALL create_eeq_control_section(subsection)
147 CALL section_add_subsection(section, subsection)
148 CALL section_release(subsection)
149
150 CALL create_xtb_tblite_section(subsection)
151 CALL section_add_subsection(section, subsection)
152 CALL section_release(subsection)
153
154 NULLIFY (keyword)
155 CALL keyword_create(keyword, __location__, name="GFN_TYPE", &
156 description="Which GFN xTB method should be used.", &
157 usage="GFN_TYPE 1", default_i_val=1)
158 CALL section_add_keyword(section, keyword)
159 CALL keyword_release(keyword)
160
161 CALL keyword_create(keyword, __location__, name="DO_EWALD", &
162 description="Use Ewald type method instead of direct sum for Coulomb interaction", &
163 usage="DO_EWALD", default_l_val=.false., lone_keyword_l_val=.true.)
164 CALL section_add_keyword(section, keyword)
165 CALL keyword_release(keyword)
166
167 CALL keyword_create(keyword, __location__, name="STO_NG", &
168 description="Provides the order of the Slater orbital expansion in GTOs.", &
169 usage="STO_NG 3", default_i_val=6)
170 CALL section_add_keyword(section, keyword)
171 CALL keyword_release(keyword)
172
173 CALL keyword_create(keyword, __location__, name="HYDROGEN_STO_NG", &
174 description="Number of GTOs for Hydrogen basis expansion.", &
175 usage="HYDROGEN_STO_NG 3", default_i_val=4)
176 CALL section_add_keyword(section, keyword)
177 CALL keyword_release(keyword)
178
179 CALL keyword_create(keyword, __location__, name="USE_HALOGEN_CORRECTION", &
180 description="Use XB interaction term", &
181 usage="USE_HALOGEN_CORRECTION T", default_l_val=.true., lone_keyword_l_val=.true.)
182 CALL section_add_keyword(section, keyword)
183 CALL keyword_release(keyword)
184
185 CALL keyword_create(keyword, __location__, name="DO_NONBONDED", &
186 description="Controls the computation of real-space "// &
187 "(short-range) nonbonded interactions as correction to xTB.", &
188 usage="DO_NONBONDED T", default_l_val=.false., lone_keyword_l_val=.true.)
189 CALL section_add_keyword(section, keyword)
190 CALL keyword_release(keyword)
191
192 CALL keyword_create(keyword, __location__, name="VDW_POTENTIAL", &
193 description="vdW potential to be used: NONE, DFTD3, DFTD4. "// &
194 "Defaults: DFTD3(gfn1), DFTD4(gfn0, gfn2).", &
195 usage="VDW_POTENTIAL type", default_c_val="")
196 CALL section_add_keyword(section, keyword)
197 CALL keyword_release(keyword)
198
199 CALL keyword_create(keyword, __location__, name="COULOMB_INTERACTION", &
200 description="Use Coulomb interaction terms (electrostatics + TB3); for debug only", &
201 usage="COULOMB_INTERACTION 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="COULOMB_LR", &
206 description="Use Coulomb LR (1/r) interaction terms; for debug only", &
207 usage="COULOMB_LR T", default_l_val=.true., lone_keyword_l_val=.true.)
208 CALL section_add_keyword(section, keyword)
209 CALL keyword_release(keyword)
210
211 CALL keyword_create(keyword, __location__, name="TB3_INTERACTION", &
212 description="Use TB3 interaction terms; for debug only", &
213 usage="TB3_INTERACTION T", default_l_val=.true., lone_keyword_l_val=.true.)
214 CALL section_add_keyword(section, keyword)
215 CALL keyword_release(keyword)
216
217 CALL keyword_create(keyword, __location__, name="CHECK_ATOMIC_CHARGES", &
218 description="Stop calculation if atomic charges are outside chemical range.", &
219 usage="CHECK_ATOMIC_CHARGES T", default_l_val=.true., lone_keyword_l_val=.true.)
220 CALL section_add_keyword(section, keyword)
221 CALL keyword_release(keyword)
222
223 CALL keyword_create(keyword, __location__, name="VARIATIONAL_DIPOLE", &
224 description="gfn0-xTB use dipole definition from energy derivative.", &
225 usage="VARIATIONAL_DIPOLE T", default_l_val=.false., lone_keyword_l_val=.true.)
226 CALL section_add_keyword(section, keyword)
227 CALL keyword_release(keyword)
228
229 CALL keyword_create(keyword, __location__, name="EPS_PAIRPOTENTIAL", &
230 description="Accuracy for the repulsive pair potential.", &
231 usage="EPS_PAIRPOTENTIAL 1.0E-8", default_r_val=1.0e-10_dp)
232 CALL section_add_keyword(section, keyword)
233 CALL keyword_release(keyword)
234
235 CALL keyword_create(keyword, __location__, name="EN_SHIFT_TYPE", &
236 description="Shift function for electronegativity in EEQ method. "// &
237 "[Select/Molecule/Crystal] Default Select from periodicity.", &
238 usage="EN_SHIFT_TYPE [Select/Molecule/Crystal]", &
239 n_var=1, type_of_var=char_t, default_c_val="Molecule")
240 CALL section_add_keyword(section, keyword)
241 CALL keyword_release(keyword)
242
243 END SUBROUTINE create_xtb_control_section
244
245! **************************************************************************************************
246!> \brief ...
247!> \param section ...
248! **************************************************************************************************
249 SUBROUTINE create_dftb_parameter_section(section)
250
251 TYPE(section_type), POINTER :: section
252
253 TYPE(keyword_type), POINTER :: keyword
254
255 cpassert(.NOT. ASSOCIATED(section))
256
257 CALL section_create(section, __location__, name="PARAMETER", &
258 description="Information on where to find DFTB parameters", &
259 n_keywords=1, n_subsections=0, repeats=.false.)
260
261 NULLIFY (keyword)
262 CALL keyword_create(keyword, __location__, name="SK_FILE", &
263 description="Define parameter file for atom pair", &
264 usage="SK_FILE a1 a2 filename", &
265 n_var=3, type_of_var=char_t, repeats=.true.)
266 CALL section_add_keyword(section, keyword)
267 CALL keyword_release(keyword)
268
269 CALL keyword_create(keyword, __location__, name="PARAM_FILE_PATH", &
270 description="Specify the directory with the DFTB parameter files. "// &
271 "Used in combination with the filenames specified in the file "// &
272 "given in PARAM_FILE_NAME.", usage="PARAM_FILE_PATH pathname", &
273 n_var=1, type_of_var=char_t, default_c_val="./")
274 CALL section_add_keyword(section, keyword)
275 CALL keyword_release(keyword)
276
277 CALL keyword_create(keyword, __location__, name="PARAM_FILE_NAME", &
278 description="Specify file that contains the names of "// &
279 "Slater-Koster tables: A plain text file, each line has the "// &
280 'format "ATOM1 ATOM2 filename.spl".', &
281 usage="PARAM_FILE_NAME filename", &
282 n_var=1, type_of_var=char_t, default_c_val="")
283 CALL section_add_keyword(section, keyword)
284 CALL keyword_release(keyword)
285
286 CALL keyword_create(keyword, __location__, name="DISPERSION_TYPE", &
287 description="Use dispersion correction of the specified type."// &
288 " Dispersion correction has to be switched on in the DFTB section.", &
289 usage="DISPERSION_TYPE (UFF|D3|D3(BJ)|D2)", &
290 enum_c_vals=s2a("UFF", "D3", "D3(BJ)", "D2"), &
291 enum_i_vals=(/dispersion_uff, dispersion_d3, dispersion_d3bj, dispersion_d2/), &
292 enum_desc=s2a("Uses the UFF force field for a pair potential dispersion correction.", &
293 "Uses the Grimme D3 method (simplified) for a pair potential dispersion correction.", &
294 "Uses the Grimme D3 method (simplified) with Becke-Johnson attenuation.", &
295 "Uses the Grimme D2 method for pair potential dispersion correction."), &
296 default_i_val=dispersion_uff)
297 CALL section_add_keyword(section, keyword)
298 CALL keyword_release(keyword)
299
300 CALL keyword_create(keyword, __location__, name="UFF_FORCE_FIELD", &
301 description="Name of file with UFF parameters that will be used "// &
302 "for the dispersion correction. Needs to be specified when "// &
303 "DISPERSION==.TRUE., otherwise cp2k crashes with a Segmentation "// &
304 "Fault.", usage="UFF_FORCE_FIELD filename", &
305 n_var=1, type_of_var=char_t, default_c_val="")
306 CALL section_add_keyword(section, keyword)
307 CALL keyword_release(keyword)
308
309 CALL keyword_create(keyword, __location__, name="DISPERSION_PARAMETER_FILE", &
310 description="Specify file that contains the atomic dispersion "// &
311 "parameters for the D3 method", &
312 usage="DISPERSION_PARAMETER_FILE filename", &
313 n_var=1, type_of_var=char_t, default_c_val="")
314 CALL section_add_keyword(section, keyword)
315 CALL keyword_release(keyword)
316
317 CALL keyword_create(keyword, __location__, name="DISPERSION_RADIUS", &
318 description="Define radius of dispersion interaction", &
319 usage="DISPERSION_RADIUS", default_r_val=15._dp)
320 CALL section_add_keyword(section, keyword)
321 CALL keyword_release(keyword)
322
323 CALL keyword_create(keyword, __location__, name="COORDINATION_CUTOFF", &
324 description="Define cutoff for coordination number calculation", &
325 usage="COORDINATION_CUTOFF", default_r_val=1.e-6_dp)
326 CALL section_add_keyword(section, keyword)
327 CALL keyword_release(keyword)
328
329 CALL keyword_create(keyword, __location__, name="D3_SCALING", &
330 description="Scaling parameters (s6,sr6,s8) for the D3 dispersion method,", &
331 usage="D3_SCALING 1.0 1.0 1.0", n_var=3, default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp/))
332 CALL section_add_keyword(section, keyword)
333 CALL keyword_release(keyword)
334
335 CALL keyword_create(keyword, __location__, name="D3BJ_SCALING", &
336 description="Scaling parameters (s6,a1,s8,a2) for the D3(BJ) dispersion method,", &
337 usage="D3BJ_SCALING 1.0 1.0 1.0 1.0", n_var=4, &
338 default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp/))
339 CALL section_add_keyword(section, keyword)
340 CALL keyword_release(keyword)
341
342 CALL keyword_create(keyword, __location__, name="D2_SCALING", &
343 description="Scaling parameter for the D2 dispersion method,", &
344 usage="D2_SCALING 1.0", default_r_val=1.0_dp)
345 CALL section_add_keyword(section, keyword)
346 CALL keyword_release(keyword)
347
348 CALL keyword_create(keyword, __location__, name="D2_EXP_PRE", &
349 description="Exp prefactor for damping for the D2 dispersion method,", &
350 usage="D2_EXP_PRE 2.0", default_r_val=2.0_dp)
351 CALL section_add_keyword(section, keyword)
352 CALL keyword_release(keyword)
353
354 CALL keyword_create(keyword, __location__, name="HB_SR_PARAM", &
355 description="Uses a modified version for the GAMMA within the SCC-DFTB scheme, "// &
356 "specifically tuned for hydrogen bonds. Specify the exponent used in the exponential.", &
357 usage="HB_SR_PARAM {real}", default_r_val=4.0_dp)
358 CALL section_add_keyword(section, keyword)
359 CALL keyword_release(keyword)
360
361 END SUBROUTINE create_dftb_parameter_section
362
363! **************************************************************************************************
364!> \brief ...
365!> \param section ...
366! **************************************************************************************************
367 SUBROUTINE create_xtb_parameter_section(section)
368
369 TYPE(section_type), POINTER :: section
370
371 TYPE(keyword_type), POINTER :: keyword
372
373 cpassert(.NOT. ASSOCIATED(section))
374
375 CALL section_create(section, __location__, name="PARAMETER", &
376 description="Information on and where to find xTB parameters", &
377 n_keywords=1, n_subsections=0, repeats=.false.)
378
379 NULLIFY (keyword)
380 CALL keyword_create(keyword, __location__, name="PARAM_FILE_PATH", &
381 description="Specify the directory with the xTB parameter file. ", &
382 usage="PARAM_FILE_PATH pathname", &
383 n_var=1, type_of_var=char_t, default_c_val="")
384 CALL section_add_keyword(section, keyword)
385 CALL keyword_release(keyword)
386
387 CALL keyword_create(keyword, __location__, name="PARAM_FILE_NAME", &
388 description="Specify file that contains all xTB default parameters. ", &
389 usage="PARAM_FILE_NAME filename", &
390 n_var=1, type_of_var=char_t, default_c_val="xTB_parameters")
391 CALL section_add_keyword(section, keyword)
392 CALL keyword_release(keyword)
393
394 CALL keyword_create(keyword, __location__, name="DISPERSION_PARAMETER_FILE", &
395 description="Specify file that contains the atomic dispersion "// &
396 "parameters for the D3 method", &
397 usage="DISPERSION_PARAMETER_FILE filename", &
398 n_var=1, type_of_var=char_t, default_c_val="dftd3.dat")
399 CALL section_add_keyword(section, keyword)
400 CALL keyword_release(keyword)
401
402 CALL keyword_create(keyword, __location__, name="DISPERSION_RADIUS", &
403 description="Define radius of dispersion interaction", &
404 usage="DISPERSION_RADIUS", default_r_val=15._dp)
405 CALL section_add_keyword(section, keyword)
406 CALL keyword_release(keyword)
407
408 CALL keyword_create(keyword, __location__, name="COORDINATION_CUTOFF", &
409 description="Define cutoff for coordination number calculation", &
410 usage="COORDINATION_CUTOFF", default_r_val=1.e-6_dp)
411 CALL section_add_keyword(section, keyword)
412 CALL keyword_release(keyword)
413
414 CALL keyword_create(keyword, __location__, name="D3BJ_SCALING", &
415 description="Scaling parameters (s6,s8) for the D3 dispersion method.", &
416 usage="D3BJ_SCALING 1.0 2.4", n_var=2, default_r_vals=(/1.0_dp, 2.4_dp/))
417 CALL section_add_keyword(section, keyword)
418 CALL keyword_release(keyword)
419
420 CALL keyword_create(keyword, __location__, name="D3BJ_PARAM", &
421 description="Becke-Johnson parameters (a1, a2 for the D3 dispersion method.", &
422 usage="D3BJ_PARAM 0.63 5.0", n_var=2, default_r_vals=(/0.63_dp, 5.0_dp/))
423 CALL section_add_keyword(section, keyword)
424 CALL keyword_release(keyword)
425
426 CALL keyword_create(keyword, __location__, name="HUCKEL_CONSTANTS", &
427 description="Huckel parameters (s, p, d, sp, 2sH).", &
428 usage="HUCKEL_CONSTANTS 1.85 2.25 2.00 2.08 2.85", n_var=5, &
429 default_r_vals=(/1.85_dp, 2.25_dp, 2.00_dp, 2.08_dp, 2.85_dp/))
430 CALL section_add_keyword(section, keyword)
431 CALL keyword_release(keyword)
432
433 CALL keyword_create(keyword, __location__, name="COULOMB_CONSTANTS", &
434 description="Scaling parameters for Coulomb interactions (electrons, nuclei).", &
435 usage="COULOMB_CONSTANTS 2.00 1.50", n_var=2, &
436 default_r_vals=(/2.00_dp, 1.50_dp/))
437 CALL section_add_keyword(section, keyword)
438 CALL keyword_release(keyword)
439
440 CALL keyword_create(keyword, __location__, name="CN_CONSTANTS", &
441 description="Scaling parameters for Coordination number correction term.", &
442 usage="CN_CONSTANTS 0.006 -0.003 -0.005", n_var=3, &
443 default_r_vals=(/0.006_dp, -0.003_dp, -0.005_dp/))
444 CALL section_add_keyword(section, keyword)
445 CALL keyword_release(keyword)
446
447 CALL keyword_create(keyword, __location__, name="EN_CONSTANTS", &
448 description="Scaling parameters for electronegativity correction term.", &
449 usage="EN_CONSTANTS -0.007 0.000 0.000", n_var=3, &
450 default_r_vals=(/-0.007_dp, 0.000_dp, 0.000_dp/))
451 CALL section_add_keyword(section, keyword)
452 CALL keyword_release(keyword)
453
454 CALL keyword_create(keyword, __location__, name="BEN_CONSTANT", &
455 description="Scaling parameter for electronegativity correction term.", &
456 usage="BEN_CONSTANT 4.0", n_var=1, &
457 default_r_val=4.0_dp)
458 CALL section_add_keyword(section, keyword)
459 CALL keyword_release(keyword)
460
461 CALL keyword_create(keyword, __location__, name="ENSCALE", &
462 description="Scaling parameter repulsive energy (dEN in exponential).", &
463 usage="ENSCALE 0.01", n_var=1, &
464 default_r_val=0.0_dp)
465 CALL section_add_keyword(section, keyword)
466 CALL keyword_release(keyword)
467
468 CALL keyword_create(keyword, __location__, name="HALOGEN_BINDING", &
469 description="Scaling parameters for electronegativity correction term.", &
470 usage="HALOGEN_BINDING 1.30 0.44", n_var=2, default_r_vals=(/1.30_dp, 0.44_dp/))
471 CALL section_add_keyword(section, keyword)
472 CALL keyword_release(keyword)
473
474 CALL keyword_create(keyword, __location__, name="KAB_PARAM", &
475 description="Specifies the specific Kab value for types A and B.", &
476 usage="KAB_PARAM kind1 kind2 value ", repeats=.true., &
477 n_var=-1, type_of_var=char_t)
478 CALL section_add_keyword(section, keyword)
479 CALL keyword_release(keyword)
480
481 CALL keyword_create(keyword, __location__, name="XB_RADIUS", &
482 description="Specifies the radius [Bohr] of the XB pair interaction in xTB.", &
483 usage="XB_RADIUS 20.0 ", repeats=.false., &
484 n_var=1, default_r_val=20.0_dp)
485 CALL section_add_keyword(section, keyword)
486 CALL keyword_release(keyword)
487
488 CALL keyword_create(keyword, __location__, name="COULOMB_SR_CUT", &
489 description="Maximum range of short range part of Coulomb interaction.", &
490 usage="COULOMB_SR_CUT 20.0 ", repeats=.false., &
491 n_var=1, default_r_val=20.0_dp)
492 CALL section_add_keyword(section, keyword)
493 CALL keyword_release(keyword)
494
495 CALL keyword_create(keyword, __location__, name="COULOMB_SR_EPS", &
496 description="Cutoff for short range part of Coulomb interaction.", &
497 usage="COULOMB_SR_EPS 1.E-3 ", repeats=.false., &
498 n_var=1, default_r_val=1.0e-03_dp)
499 CALL section_add_keyword(section, keyword)
500 CALL keyword_release(keyword)
501
502 CALL keyword_create(keyword, __location__, name="SRB_PARAMETER", &
503 description="SRB parameters (ksrb, esrb, gscal, c1, c2, shift).", &
504 usage="SRB_PARAMETER -0.0129 3.48 0.51 -1.71 2.11 0.0537", n_var=6, &
505 default_r_vals=(/-0.0129_dp, 3.4847_dp, 0.5097_dp, &
506 -1.70549806_dp, 2.10878369_dp, 0.0537_dp/))
507 CALL section_add_keyword(section, keyword)
508 CALL keyword_release(keyword)
509
510 END SUBROUTINE create_xtb_parameter_section
511! **************************************************************************************************
512!> \brief ...
513!> \param section ...
514! **************************************************************************************************
515 SUBROUTINE create_xtb_nonbonded_section(section)
516 TYPE(section_type), POINTER :: section
517
518 TYPE(keyword_type), POINTER :: keyword
519 TYPE(section_type), POINTER :: subsection
520
521 cpassert(.NOT. ASSOCIATED(section))
522 CALL section_create(section, __location__, name="NONBONDED", &
523 description="This section specifies the input parameters for NON-BONDED interactions.", &
524 n_keywords=1, n_subsections=0, repeats=.false.)
525 NULLIFY (subsection)
526
527 CALL create_genpot_section(subsection)
528 CALL section_add_subsection(section, subsection)
529 CALL section_release(subsection)
530
531 NULLIFY (keyword)
532 CALL keyword_create(keyword, __location__, name="DX", &
533 description="Parameter used for computing the derivative with the Ridders' method.", &
534 usage="DX <REAL>", default_r_val=0.1_dp, unit_str="bohr")
535 CALL section_add_keyword(section, keyword)
536 CALL keyword_release(keyword)
537
538 CALL keyword_create(keyword, __location__, name="ERROR_LIMIT", &
539 description="Checks that the error in computing the derivative is not larger than "// &
540 "the value set; in case error is larger a warning message is printed.", &
541 usage="ERROR_LIMIT <REAL>", default_r_val=1.0e-12_dp)
542 CALL section_add_keyword(section, keyword)
543 CALL keyword_release(keyword)
544
545 END SUBROUTINE create_xtb_nonbonded_section
546! **************************************************************************************************
547!> \brief Creates the &TBLITE section
548!> \param section the section to create
549!> \author JVP
550! **************************************************************************************************
551 SUBROUTINE create_xtb_tblite_section(section)
552 TYPE(section_type), POINTER :: section
553
554 TYPE(keyword_type), POINTER :: keyword
555
556 cpassert(.NOT. ASSOCIATED(section))
557 CALL section_create(section, __location__, name="TBLITE", &
558 description="Section used to specify options for an xTB computation using tblite.", &
559 n_keywords=1, n_subsections=0, repeats=.false., citations=(/caldeweyher2017, caldeweyher2020, &
560 asgeirsson2017, grimme2017, bannwarth2019/))
561
562 NULLIFY (keyword)
563 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
564 description="activates the execution via tblite", &
565 lone_keyword_l_val=.true., default_l_val=.false.)
566 CALL section_add_keyword(section, keyword)
567 CALL keyword_release(keyword)
568
569 NULLIFY (keyword)
570 CALL keyword_create(keyword, __location__, name="METHOD", &
571 description="Selection of the method used in tblite.", &
572 usage="METHOD (GFN1|GFN2|IPEA1)", &
573 enum_c_vals=s2a("GFN1", "GFN2", "IPEA1"), &
574 enum_i_vals=(/gfn1xtb, gfn2xtb, ipea1xtb/), &
575 enum_desc=s2a("Uses the GFN1-XTB method by Grimme.", &
576 "Uses the GFN2-XTB method by Grimme.", &
577 "Uses the IEPEA1 method by Grimme."), &
578 default_i_val=gfn2xtb)
579 CALL section_add_keyword(section, keyword)
580 CALL keyword_release(keyword)
581
582 END SUBROUTINE create_xtb_tblite_section
583
584END 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:1208
input_constants::gfn1xtb
integer, parameter, public gfn1xtb
Definition input_constants.F:1341
input_constants::dispersion_uff
integer, parameter, public dispersion_uff
Definition input_constants.F:1208
input_constants::ipea1xtb
integer, parameter, public ipea1xtb
Definition input_constants.F:1341
input_constants::dispersion_d3bj
integer, parameter, public dispersion_d3bj
Definition input_constants.F:1208
input_constants::dispersion_d2
integer, parameter, public dispersion_d2
Definition input_constants.F:1208
input_constants::gfn2xtb
integer, parameter, public gfn2xtb
Definition input_constants.F:1341
input_constants::slater
integer, parameter, public slater
Definition input_constants.F:153
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:1300
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:55
input_cp2k_tb::create_xtb_control_section
subroutine, public create_xtb_control_section(section)
...
Definition input_cp2k_tb.F:126
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:439
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:155
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:88
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102