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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: elstner1998,&
16 grimme2017,&
17 hu2007,&
18 porezag1995,&
19 seifert1996,&
20 zhechkov2005
21 USE eeq_input, ONLY: create_eeq_control_section
22 USE input_constants, ONLY: dispersion_d2,&
23 dispersion_d3,&
24 dispersion_d3bj,&
25 dispersion_uff,&
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 NULLIFY (keyword)
151 CALL keyword_create(keyword, __location__, name="GFN_TYPE", &
152 description="Which GFN xTB method should be used.", &
153 usage="GFN_TYPE 1", default_i_val=1)
154 CALL section_add_keyword(section, keyword)
155 CALL keyword_release(keyword)
156
157 CALL keyword_create(keyword, __location__, name="DO_EWALD", &
158 description="Use Ewald type method instead of direct sum for Coulomb interaction", &
159 usage="DO_EWALD", default_l_val=.false., lone_keyword_l_val=.true.)
160 CALL section_add_keyword(section, keyword)
161 CALL keyword_release(keyword)
162
163 CALL keyword_create(keyword, __location__, name="STO_NG", &
164 description="Provides the order of the Slater orbital expansion in GTOs.", &
165 usage="STO_NG 3", default_i_val=6)
166 CALL section_add_keyword(section, keyword)
167 CALL keyword_release(keyword)
168
169 CALL keyword_create(keyword, __location__, name="HYDROGEN_STO_NG", &
170 description="Number of GTOs for Hydrogen basis expansion.", &
171 usage="HYDROGEN_STO_NG 3", default_i_val=4)
172 CALL section_add_keyword(section, keyword)
173 CALL keyword_release(keyword)
174
175 CALL keyword_create(keyword, __location__, name="USE_HALOGEN_CORRECTION", &
176 description="Use XB interaction term", &
177 usage="USE_HALOGEN_CORRECTION T", default_l_val=.true., lone_keyword_l_val=.true.)
178 CALL section_add_keyword(section, keyword)
179 CALL keyword_release(keyword)
180
181 CALL keyword_create(keyword, __location__, name="DO_NONBONDED", &
182 description="Controls the computation of real-space "// &
183 "(short-range) nonbonded interactions as correction to xTB.", &
184 usage="DO_NONBONDED T", default_l_val=.false., lone_keyword_l_val=.true.)
185 CALL section_add_keyword(section, keyword)
186 CALL keyword_release(keyword)
187
188 CALL keyword_create(keyword, __location__, name="VDW_POTENTIAL", &
189 description="vdW potential to be used: NONE, DFTD3, DFTD4. "// &
190 "Defaults: DFTD3(gfn1), DFTD4(gfn0, gfn2).", &
191 usage="VDW_POTENTIAL type", default_c_val="")
192 CALL section_add_keyword(section, keyword)
193 CALL keyword_release(keyword)
194
195 CALL keyword_create(keyword, __location__, name="COULOMB_INTERACTION", &
196 description="Use Coulomb interaction terms (electrostatics + TB3); for debug only", &
197 usage="COULOMB_INTERACTION T", default_l_val=.true., lone_keyword_l_val=.true.)
198 CALL section_add_keyword(section, keyword)
199 CALL keyword_release(keyword)
200
201 CALL keyword_create(keyword, __location__, name="COULOMB_LR", &
202 description="Use Coulomb LR (1/r) interaction terms; for debug only", &
203 usage="COULOMB_LR T", default_l_val=.true., lone_keyword_l_val=.true.)
204 CALL section_add_keyword(section, keyword)
205 CALL keyword_release(keyword)
206
207 CALL keyword_create(keyword, __location__, name="TB3_INTERACTION", &
208 description="Use TB3 interaction terms; for debug only", &
209 usage="TB3_INTERACTION T", default_l_val=.true., lone_keyword_l_val=.true.)
210 CALL section_add_keyword(section, keyword)
211 CALL keyword_release(keyword)
212
213 CALL keyword_create(keyword, __location__, name="CHECK_ATOMIC_CHARGES", &
214 description="Stop calculation if atomic charges are outside chemical range.", &
215 usage="CHECK_ATOMIC_CHARGES T", default_l_val=.true., lone_keyword_l_val=.true.)
216 CALL section_add_keyword(section, keyword)
217 CALL keyword_release(keyword)
218
219 CALL keyword_create(keyword, __location__, name="VARIATIONAL_DIPOLE", &
220 description="gfn0-xTB use dipole definition from energy derivative.", &
221 usage="VARIATIONAL_DIPOLE T", default_l_val=.false., 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="EPS_PAIRPOTENTIAL", &
226 description="Accuracy for the repulsive pair potential.", &
227 usage="EPS_PAIRPOTENTIAL 1.0E-8", default_r_val=1.0e-10_dp)
228 CALL section_add_keyword(section, keyword)
229 CALL keyword_release(keyword)
230
231 CALL keyword_create(keyword, __location__, name="EN_SHIFT_TYPE", &
232 description="Shift function for electronegativity in EEQ method. "// &
233 "[Select/Molecule/Crystal] Default Select from periodicity.", &
234 usage="EN_SHIFT_TYPE [Select/Molecule/Crystal]", &
235 n_var=1, type_of_var=char_t, default_c_val="Molecule")
236 CALL section_add_keyword(section, keyword)
237 CALL keyword_release(keyword)
238
239 END SUBROUTINE create_xtb_control_section
240
241! **************************************************************************************************
242!> \brief ...
243!> \param section ...
244! **************************************************************************************************
245 SUBROUTINE create_dftb_parameter_section(section)
246
247 TYPE(section_type), POINTER :: section
248
249 TYPE(keyword_type), POINTER :: keyword
250
251 cpassert(.NOT. ASSOCIATED(section))
252
253 CALL section_create(section, __location__, name="PARAMETER", &
254 description="Information on where to find DFTB parameters", &
255 n_keywords=1, n_subsections=0, repeats=.false.)
256
257 NULLIFY (keyword)
258 CALL keyword_create(keyword, __location__, name="SK_FILE", &
259 description="Define parameter file for atom pair", &
260 usage="SK_FILE a1 a2 filename", &
261 n_var=3, type_of_var=char_t, repeats=.true.)
262 CALL section_add_keyword(section, keyword)
263 CALL keyword_release(keyword)
264
265 CALL keyword_create(keyword, __location__, name="PARAM_FILE_PATH", &
266 description="Specify the directory with the DFTB parameter files. "// &
267 "Used in combination with the filenames specified in the file "// &
268 "given in PARAM_FILE_NAME.", usage="PARAM_FILE_PATH pathname", &
269 n_var=1, type_of_var=char_t, default_c_val="./")
270 CALL section_add_keyword(section, keyword)
271 CALL keyword_release(keyword)
272
273 CALL keyword_create(keyword, __location__, name="PARAM_FILE_NAME", &
274 description="Specify file that contains the names of "// &
275 "Slater-Koster tables: A plain text file, each line has the "// &
276 'format "ATOM1 ATOM2 filename.spl".', &
277 usage="PARAM_FILE_NAME filename", &
278 n_var=1, type_of_var=char_t, default_c_val="")
279 CALL section_add_keyword(section, keyword)
280 CALL keyword_release(keyword)
281
282 CALL keyword_create(keyword, __location__, name="DISPERSION_TYPE", &
283 description="Use dispersion correction of the specified type."// &
284 " Dispersion correction has to be switched on in the DFTB section.", &
285 usage="DISPERSION_TYPE (UFF|D3|D3(BJ)|D2)", &
286 enum_c_vals=s2a("UFF", "D3", "D3(BJ)", "D2"), &
287 enum_i_vals=(/dispersion_uff, dispersion_d3, dispersion_d3bj, dispersion_d2/), &
288 enum_desc=s2a("Uses the UFF force field for a pair potential dispersion correction.", &
289 "Uses the Grimme D3 method (simplified) for a pair potential dispersion correction.", &
290 "Uses the Grimme D3 method (simplified) with Becke-Johnson attenuation.", &
291 "Uses the Grimme D2 method for pair potential dispersion correction."), &
292 default_i_val=dispersion_uff)
293 CALL section_add_keyword(section, keyword)
294 CALL keyword_release(keyword)
295
296 CALL keyword_create(keyword, __location__, name="UFF_FORCE_FIELD", &
297 description="Name of file with UFF parameters that will be used "// &
298 "for the dispersion correction. Needs to be specified when "// &
299 "DISPERSION==.TRUE., otherwise cp2k crashes with a Segmentation "// &
300 "Fault.", usage="UFF_FORCE_FIELD filename", &
301 n_var=1, type_of_var=char_t, default_c_val="")
302 CALL section_add_keyword(section, keyword)
303 CALL keyword_release(keyword)
304
305 CALL keyword_create(keyword, __location__, name="DISPERSION_PARAMETER_FILE", &
306 description="Specify file that contains the atomic dispersion "// &
307 "parameters for the D3 method", &
308 usage="DISPERSION_PARAMETER_FILE filename", &
309 n_var=1, type_of_var=char_t, default_c_val="")
310 CALL section_add_keyword(section, keyword)
311 CALL keyword_release(keyword)
312
313 CALL keyword_create(keyword, __location__, name="DISPERSION_RADIUS", &
314 description="Define radius of dispersion interaction", &
315 usage="DISPERSION_RADIUS", default_r_val=15._dp)
316 CALL section_add_keyword(section, keyword)
317 CALL keyword_release(keyword)
318
319 CALL keyword_create(keyword, __location__, name="COORDINATION_CUTOFF", &
320 description="Define cutoff for coordination number calculation", &
321 usage="COORDINATION_CUTOFF", default_r_val=1.e-6_dp)
322 CALL section_add_keyword(section, keyword)
323 CALL keyword_release(keyword)
324
325 CALL keyword_create(keyword, __location__, name="D3_SCALING", &
326 description="Scaling parameters (s6,sr6,s8) for the D3 dispersion method,", &
327 usage="D3_SCALING 1.0 1.0 1.0", n_var=3, default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp/))
328 CALL section_add_keyword(section, keyword)
329 CALL keyword_release(keyword)
330
331 CALL keyword_create(keyword, __location__, name="D3BJ_SCALING", &
332 description="Scaling parameters (s6,a1,s8,a2) for the D3(BJ) dispersion method,", &
333 usage="D3BJ_SCALING 1.0 1.0 1.0 1.0", n_var=4, &
334 default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp/))
335 CALL section_add_keyword(section, keyword)
336 CALL keyword_release(keyword)
337
338 CALL keyword_create(keyword, __location__, name="D2_SCALING", &
339 description="Scaling parameter for the D2 dispersion method,", &
340 usage="D2_SCALING 1.0", default_r_val=1.0_dp)
341 CALL section_add_keyword(section, keyword)
342 CALL keyword_release(keyword)
343
344 CALL keyword_create(keyword, __location__, name="D2_EXP_PRE", &
345 description="Exp prefactor for damping for the D2 dispersion method,", &
346 usage="D2_EXP_PRE 2.0", default_r_val=2.0_dp)
347 CALL section_add_keyword(section, keyword)
348 CALL keyword_release(keyword)
349
350 CALL keyword_create(keyword, __location__, name="HB_SR_PARAM", &
351 description="Uses a modified version for the GAMMA within the SCC-DFTB scheme, "// &
352 "specifically tuned for hydrogen bonds. Specify the exponent used in the exponential.", &
353 usage="HB_SR_PARAM {real}", default_r_val=4.0_dp)
354 CALL section_add_keyword(section, keyword)
355 CALL keyword_release(keyword)
356
357 END SUBROUTINE create_dftb_parameter_section
358
359! **************************************************************************************************
360!> \brief ...
361!> \param section ...
362! **************************************************************************************************
363 SUBROUTINE create_xtb_parameter_section(section)
364
365 TYPE(section_type), POINTER :: section
366
367 TYPE(keyword_type), POINTER :: keyword
368
369 cpassert(.NOT. ASSOCIATED(section))
370
371 CALL section_create(section, __location__, name="PARAMETER", &
372 description="Information on and where to find xTB parameters", &
373 n_keywords=1, n_subsections=0, repeats=.false.)
374
375 NULLIFY (keyword)
376 CALL keyword_create(keyword, __location__, name="PARAM_FILE_PATH", &
377 description="Specify the directory with the xTB parameter file. ", &
378 usage="PARAM_FILE_PATH pathname", &
379 n_var=1, type_of_var=char_t, default_c_val="")
380 CALL section_add_keyword(section, keyword)
381 CALL keyword_release(keyword)
382
383 CALL keyword_create(keyword, __location__, name="PARAM_FILE_NAME", &
384 description="Specify file that contains all xTB default parameters. ", &
385 usage="PARAM_FILE_NAME filename", &
386 n_var=1, type_of_var=char_t, default_c_val="xTB_parameters")
387 CALL section_add_keyword(section, keyword)
388 CALL keyword_release(keyword)
389
390 CALL keyword_create(keyword, __location__, name="DISPERSION_PARAMETER_FILE", &
391 description="Specify file that contains the atomic dispersion "// &
392 "parameters for the D3 method", &
393 usage="DISPERSION_PARAMETER_FILE filename", &
394 n_var=1, type_of_var=char_t, default_c_val="dftd3.dat")
395 CALL section_add_keyword(section, keyword)
396 CALL keyword_release(keyword)
397
398 CALL keyword_create(keyword, __location__, name="DISPERSION_RADIUS", &
399 description="Define radius of dispersion interaction", &
400 usage="DISPERSION_RADIUS", default_r_val=15._dp)
401 CALL section_add_keyword(section, keyword)
402 CALL keyword_release(keyword)
403
404 CALL keyword_create(keyword, __location__, name="COORDINATION_CUTOFF", &
405 description="Define cutoff for coordination number calculation", &
406 usage="COORDINATION_CUTOFF", default_r_val=1.e-6_dp)
407 CALL section_add_keyword(section, keyword)
408 CALL keyword_release(keyword)
409
410 CALL keyword_create(keyword, __location__, name="D3BJ_SCALING", &
411 description="Scaling parameters (s6,s8) for the D3 dispersion method.", &
412 usage="D3BJ_SCALING 1.0 2.4", n_var=2, default_r_vals=(/1.0_dp, 2.4_dp/))
413 CALL section_add_keyword(section, keyword)
414 CALL keyword_release(keyword)
415
416 CALL keyword_create(keyword, __location__, name="D3BJ_PARAM", &
417 description="Becke-Johnson parameters (a1, a2 for the D3 dispersion method.", &
418 usage="D3BJ_PARAM 0.63 5.0", n_var=2, default_r_vals=(/0.63_dp, 5.0_dp/))
419 CALL section_add_keyword(section, keyword)
420 CALL keyword_release(keyword)
421
422 CALL keyword_create(keyword, __location__, name="HUCKEL_CONSTANTS", &
423 description="Huckel parameters (s, p, d, sp, 2sH).", &
424 usage="HUCKEL_CONSTANTS 1.85 2.25 2.00 2.08 2.85", n_var=5, &
425 default_r_vals=(/1.85_dp, 2.25_dp, 2.00_dp, 2.08_dp, 2.85_dp/))
426 CALL section_add_keyword(section, keyword)
427 CALL keyword_release(keyword)
428
429 CALL keyword_create(keyword, __location__, name="COULOMB_CONSTANTS", &
430 description="Scaling parameters for Coulomb interactions (electrons, nuclei).", &
431 usage="COULOMB_CONSTANTS 2.00 1.50", n_var=2, &
432 default_r_vals=(/2.00_dp, 1.50_dp/))
433 CALL section_add_keyword(section, keyword)
434 CALL keyword_release(keyword)
435
436 CALL keyword_create(keyword, __location__, name="CN_CONSTANTS", &
437 description="Scaling parameters for Coordination number correction term.", &
438 usage="CN_CONSTANTS 0.006 -0.003 -0.005", n_var=3, &
439 default_r_vals=(/0.006_dp, -0.003_dp, -0.005_dp/))
440 CALL section_add_keyword(section, keyword)
441 CALL keyword_release(keyword)
442
443 CALL keyword_create(keyword, __location__, name="EN_CONSTANTS", &
444 description="Scaling parameters for electronegativity correction term.", &
445 usage="EN_CONSTANTS -0.007 0.000 0.000", n_var=3, &
446 default_r_vals=(/-0.007_dp, 0.000_dp, 0.000_dp/))
447 CALL section_add_keyword(section, keyword)
448 CALL keyword_release(keyword)
449
450 CALL keyword_create(keyword, __location__, name="BEN_CONSTANT", &
451 description="Scaling parameter for electronegativity correction term.", &
452 usage="BEN_CONSTANT 4.0", n_var=1, &
453 default_r_val=4.0_dp)
454 CALL section_add_keyword(section, keyword)
455 CALL keyword_release(keyword)
456
457 CALL keyword_create(keyword, __location__, name="ENSCALE", &
458 description="Scaling parameter repulsive energy (dEN in exponential).", &
459 usage="ENSCALE 0.01", n_var=1, &
460 default_r_val=0.0_dp)
461 CALL section_add_keyword(section, keyword)
462 CALL keyword_release(keyword)
463
464 CALL keyword_create(keyword, __location__, name="HALOGEN_BINDING", &
465 description="Scaling parameters for electronegativity correction term.", &
466 usage="HALOGEN_BINDING 1.30 0.44", n_var=2, default_r_vals=(/1.30_dp, 0.44_dp/))
467 CALL section_add_keyword(section, keyword)
468 CALL keyword_release(keyword)
469
470 CALL keyword_create(keyword, __location__, name="KAB_PARAM", &
471 description="Specifies the specific Kab value for types A and B.", &
472 usage="KAB_PARAM kind1 kind2 value ", repeats=.true., &
473 n_var=-1, type_of_var=char_t)
474 CALL section_add_keyword(section, keyword)
475 CALL keyword_release(keyword)
476
477 CALL keyword_create(keyword, __location__, name="XB_RADIUS", &
478 description="Specifies the radius [Bohr] of the XB pair interaction in xTB.", &
479 usage="XB_RADIUS 20.0 ", repeats=.false., &
480 n_var=1, default_r_val=20.0_dp)
481 CALL section_add_keyword(section, keyword)
482 CALL keyword_release(keyword)
483
484 CALL keyword_create(keyword, __location__, name="COULOMB_SR_CUT", &
485 description="Maximum range of short range part of Coulomb interaction.", &
486 usage="COULOMB_SR_CUT 20.0 ", repeats=.false., &
487 n_var=1, default_r_val=20.0_dp)
488 CALL section_add_keyword(section, keyword)
489 CALL keyword_release(keyword)
490
491 CALL keyword_create(keyword, __location__, name="COULOMB_SR_EPS", &
492 description="Cutoff for short range part of Coulomb interaction.", &
493 usage="COULOMB_SR_EPS 1.E-3 ", repeats=.false., &
494 n_var=1, default_r_val=1.0e-03_dp)
495 CALL section_add_keyword(section, keyword)
496 CALL keyword_release(keyword)
497
498 CALL keyword_create(keyword, __location__, name="SRB_PARAMETER", &
499 description="SRB parameters (ksrb, esrb, gscal, c1, c2, shift).", &
500 usage="SRB_PARAMETER -0.0129 3.48 0.51 -1.71 2.11 0.0537", n_var=6, &
501 default_r_vals=(/-0.0129_dp, 3.4847_dp, 0.5097_dp, &
502 -1.70549806_dp, 2.10878369_dp, 0.0537_dp/))
503 CALL section_add_keyword(section, keyword)
504 CALL keyword_release(keyword)
505
506 END SUBROUTINE create_xtb_parameter_section
507! **************************************************************************************************
508!> \brief ...
509!> \param section ...
510! **************************************************************************************************
511 SUBROUTINE create_xtb_nonbonded_section(section)
512 TYPE(section_type), POINTER :: section
513
514 TYPE(keyword_type), POINTER :: keyword
515 TYPE(section_type), POINTER :: subsection
516
517 cpassert(.NOT. ASSOCIATED(section))
518 CALL section_create(section, __location__, name="NONBONDED", &
519 description="This section specifies the input parameters for NON-BONDED interactions.", &
520 n_keywords=1, n_subsections=0, repeats=.false.)
521 NULLIFY (subsection)
522
523 CALL create_genpot_section(subsection)
524 CALL section_add_subsection(section, subsection)
525 CALL section_release(subsection)
526
527 NULLIFY (keyword)
528 CALL keyword_create(keyword, __location__, name="DX", &
529 description="Parameter used for computing the derivative with the Ridders' method.", &
530 usage="DX <REAL>", default_r_val=0.1_dp, unit_str="bohr")
531 CALL section_add_keyword(section, keyword)
532 CALL keyword_release(keyword)
533
534 CALL keyword_create(keyword, __location__, name="ERROR_LIMIT", &
535 description="Checks that the error in computing the derivative is not larger than "// &
536 "the value set; in case error is larger a warning message is printed.", &
537 usage="ERROR_LIMIT <REAL>", default_r_val=1.0e-12_dp)
538 CALL section_add_keyword(section, keyword)
539 CALL keyword_release(keyword)
540
541 END SUBROUTINE create_xtb_nonbonded_section
542
543END 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::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
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:1207
input_constants::dispersion_uff
integer, parameter, public dispersion_uff
Definition input_constants.F:1207
input_constants::dispersion_d3bj
integer, parameter, public dispersion_d3bj
Definition input_constants.F:1207
input_constants::dispersion_d2
integer, parameter, public dispersion_d2
Definition input_constants.F:1207
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:1296
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