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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 2000-2024 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 input_constants, ONLY: dispersion_d2,&
22 dispersion_d3,&
23 dispersion_d3bj,&
24 dispersion_uff,&
25 slater
26 USE input_cp2k_mm, ONLY: create_genpot_section
27 USE input_keyword_types, ONLY: keyword_create,&
28 keyword_release,&
29 keyword_type
30 USE input_section_types, ONLY: section_add_keyword,&
31 section_add_subsection,&
32 section_create,&
33 section_release,&
34 section_type
35 USE input_val_types, ONLY: char_t,&
36 lchar_t
37 USE kinds, ONLY: dp
38 USE string_utilities, ONLY: newline,&
39 s2a
40#include "./base/base_uses.f90"
41
42 IMPLICIT NONE
43 PRIVATE
44
45 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_tb'
46
47 PUBLIC :: create_dftb_control_section, create_xtb_control_section
48
49CONTAINS
50
51! **************************************************************************************************
52!> \brief ...
53!> \param section ...
54! **************************************************************************************************
55 SUBROUTINE create_dftb_control_section(section)
56 TYPE(section_type), POINTER :: section
57
58 TYPE(keyword_type), POINTER :: keyword
59 TYPE(section_type), POINTER :: subsection
60
61 cpassert(.NOT. ASSOCIATED(section))
62 CALL section_create(section, __location__, name="DFTB", &
63 description="Parameters needed to set up the DFTB methods", &
64 n_keywords=1, n_subsections=1, repeats=.false., &
65 citations=(/porezag1995, seifert1996, elstner1998, zhechkov2005/))
66
67 NULLIFY (subsection)
68 CALL create_dftb_parameter_section(subsection)
69 CALL section_add_subsection(section, subsection)
70 CALL section_release(subsection)
71
72 NULLIFY (keyword)
73 CALL keyword_create(keyword, __location__, name="self_consistent", &
74 description="Use self-consistent method", &
75 citations=(/elstner1998/), &
76 usage="SELF_CONSISTENT", default_l_val=.true.)
77 CALL section_add_keyword(section, keyword)
78 CALL keyword_release(keyword)
79
80 CALL keyword_create(keyword, __location__, name="orthogonal_basis", &
81 description="Assume orthogonal basis set", &
82 usage="ORTHOGONAL_BASIS", default_l_val=.false.)
83 CALL section_add_keyword(section, keyword)
84 CALL keyword_release(keyword)
85
86 CALL keyword_create(keyword, __location__, name="do_ewald", &
87 description="Use Ewald type method instead of direct sum for Coulomb interaction", &
88 usage="DO_EWALD", default_l_val=.false., lone_keyword_l_val=.true.)
89 CALL section_add_keyword(section, keyword)
90 CALL keyword_release(keyword)
91
92 CALL keyword_create(keyword, __location__, name="dispersion", &
93 description="Use dispersion correction", &
94 citations=(/zhechkov2005/), lone_keyword_l_val=.true., &
95 usage="DISPERSION", default_l_val=.false.)
96 CALL section_add_keyword(section, keyword)
97 CALL keyword_release(keyword)
98
99 CALL keyword_create(keyword, __location__, name="DIAGONAL_DFTB3", &
100 description="Use a diagonal version of the 3rd order energy correction (DFTB3) ", &
101 lone_keyword_l_val=.true., &
102 usage="DIAGONAL_DFTB3", default_l_val=.false.)
103 CALL section_add_keyword(section, keyword)
104 CALL keyword_release(keyword)
105
106 CALL keyword_create(keyword, __location__, name="HB_SR_GAMMA", &
107 description="Uses a modified version for the GAMMA within the SCC-DFTB scheme, "// &
108 "specifically tuned for hydrogen bonds.", &
109 citations=(/hu2007/), lone_keyword_l_val=.true., &
110 usage="HB_SR_GAMMA", default_l_val=.false.)
111 CALL section_add_keyword(section, keyword)
112 CALL keyword_release(keyword)
113
114 CALL keyword_create(keyword, __location__, name="eps_disp", &
115 description="Define accuracy of dispersion interaction", &
116 usage="EPS_DISP", default_r_val=0.0001_dp)
117 CALL section_add_keyword(section, keyword)
118 CALL keyword_release(keyword)
119
120 END SUBROUTINE create_dftb_control_section
121
122! **************************************************************************************************
123!> \brief ...
124!> \param section ...
125! **************************************************************************************************
126 SUBROUTINE create_xtb_control_section(section)
127 TYPE(section_type), POINTER :: section
128
129 TYPE(keyword_type), POINTER :: keyword
130 TYPE(section_type), POINTER :: subsection
131
132 cpassert(.NOT. ASSOCIATED(section))
133 CALL section_create(section, __location__, name="xTB", &
134 description="Parameters needed to set up the xTB methods", &
135 n_keywords=1, n_subsections=1, repeats=.false., &
136 citations=(/grimme2017/))
137
138 NULLIFY (subsection)
139 CALL create_xtb_parameter_section(subsection)
140 CALL section_add_subsection(section, subsection)
141 CALL section_release(subsection)
142
143 CALL create_atom_parameter_section(subsection)
144 CALL section_add_subsection(section, subsection)
145 CALL section_release(subsection)
146
147 CALL create_xtb_nonbonded_section(subsection)
148 CALL section_add_subsection(section, subsection)
149 CALL section_release(subsection)
150
151 NULLIFY (keyword)
152 CALL keyword_create(keyword, __location__, name="DO_EWALD", &
153 description="Use Ewald type method instead of direct sum for Coulomb interaction", &
154 usage="DO_EWALD", default_l_val=.false., lone_keyword_l_val=.true.)
155 CALL section_add_keyword(section, keyword)
156 CALL keyword_release(keyword)
157
158 CALL keyword_create(keyword, __location__, name="STO_NG", &
159 description="Provides the order of the Slater orbital expansion in GTOs.", &
160 usage="STO_NG", default_i_val=6)
161 CALL section_add_keyword(section, keyword)
162 CALL keyword_release(keyword)
163
164 CALL keyword_create(keyword, __location__, name="HYDROGEN_STO_NG", &
165 description="Number of GTOs for Hydrogen basis expansion.", &
166 usage="HYDROGEN_STO_NG", default_i_val=4)
167 CALL section_add_keyword(section, keyword)
168 CALL keyword_release(keyword)
169
170 CALL keyword_create(keyword, __location__, name="USE_HALOGEN_CORRECTION", &
171 description="Use XB interaction term", &
172 usage="USE_HALOGEN_CORRECTION T", default_l_val=.true., lone_keyword_l_val=.true.)
173 CALL section_add_keyword(section, keyword)
174 CALL keyword_release(keyword)
175
176 CALL keyword_create(keyword, __location__, name="DO_NONBONDED", &
177 description="Controls the computation of real-space "// &
178 "(short-range) nonbonded interactions as correction to xTB.", &
179 usage="DO_NONBONDED T", default_l_val=.false., lone_keyword_l_val=.true.)
180 CALL section_add_keyword(section, keyword)
181 CALL keyword_release(keyword)
182
183 CALL keyword_create(keyword, __location__, name="COULOMB_INTERACTION", &
184 description="Use Coulomb interaction terms (electrostatics + TB3); for debug only", &
185 usage="COULOMB_INTERACTION T", default_l_val=.true., lone_keyword_l_val=.true.)
186 CALL section_add_keyword(section, keyword)
187 CALL keyword_release(keyword)
188
189 CALL keyword_create(keyword, __location__, name="COULOMB_LR", &
190 description="Use Coulomb LR (1/r) interaction terms; for debug only", &
191 usage="COULOMB_LR T", default_l_val=.true., lone_keyword_l_val=.true.)
192 CALL section_add_keyword(section, keyword)
193 CALL keyword_release(keyword)
194
195 CALL keyword_create(keyword, __location__, name="TB3_INTERACTION", &
196 description="Use TB3 interaction terms; for debug only", &
197 usage="TB3_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="CHECK_ATOMIC_CHARGES", &
202 description="Stop calculation if atomic charges are outside chemical range.", &
203 usage="CHECK_ATOMIC_CHARGES 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="OLD_COULOMB_DAMPING", &
208 description="Only use for backward compatability. Handle with extreme caution.", &
209 usage="OLD_COULOMB_DAMPING T", default_l_val=.false., lone_keyword_l_val=.true.)
210 CALL section_add_keyword(section, keyword)
211 CALL keyword_release(keyword)
212
213 END SUBROUTINE create_xtb_control_section
214
215! **************************************************************************************************
216!> \brief ...
217!> \param section ...
218! **************************************************************************************************
219 SUBROUTINE create_dftb_parameter_section(section)
220
221 TYPE(section_type), POINTER :: section
222
223 TYPE(keyword_type), POINTER :: keyword
224
225 cpassert(.NOT. ASSOCIATED(section))
226
227 CALL section_create(section, __location__, name="PARAMETER", &
228 description="Information on where to find DFTB parameters", &
229 n_keywords=1, n_subsections=0, repeats=.false.)
230
231 NULLIFY (keyword)
232 CALL keyword_create(keyword, __location__, name="SK_FILE", &
233 description="Define parameter file for atom pair", &
234 usage="SK_FILE a1 a2 filename", &
235 n_var=3, type_of_var=char_t, repeats=.true.)
236 CALL section_add_keyword(section, keyword)
237 CALL keyword_release(keyword)
238
239 CALL keyword_create(keyword, __location__, name="PARAM_FILE_PATH", &
240 description="Specify the directory with the DFTB parameter files. "// &
241 "Used in combination with the filenames specified in the file "// &
242 "given in PARAM_FILE_NAME.", usage="PARAM_FILE_PATH pathname", &
243 n_var=1, type_of_var=char_t, default_c_val="./")
244 CALL section_add_keyword(section, keyword)
245 CALL keyword_release(keyword)
246
247 CALL keyword_create(keyword, __location__, name="PARAM_FILE_NAME", &
248 description="Specify file that contains the names of "// &
249 "Slater-Koster tables: A plain text file, each line has the "// &
250 'format "ATOM1 ATOM2 filename.spl".', &
251 usage="PARAM_FILE_NAME filename", &
252 n_var=1, type_of_var=char_t, default_c_val="")
253 CALL section_add_keyword(section, keyword)
254 CALL keyword_release(keyword)
255
256 CALL keyword_create(keyword, __location__, name="DISPERSION_TYPE", &
257 description="Use dispersion correction of the specified type."// &
258 " Dispersion correction has to be switched on in the DFTB section.", &
259 usage="DISPERSION_TYPE (UFF|D3|D3(BJ)|D2)", &
260 enum_c_vals=s2a("UFF", "D3", "D3(BJ)", "D2"), &
261 enum_i_vals=(/dispersion_uff, dispersion_d3, dispersion_d3bj, dispersion_d2/), &
262 enum_desc=s2a("Uses the UFF force field for a pair potential dispersion correction.", &
263 "Uses the Grimme D3 method (simplified) for a pair potential dispersion correction.", &
264 "Uses the Grimme D3 method (simplified) with Becke-Johnson attenuation.", &
265 "Uses the Grimme D2 method for pair potential dispersion correction."), &
266 default_i_val=dispersion_uff)
267 CALL section_add_keyword(section, keyword)
268 CALL keyword_release(keyword)
269
270 CALL keyword_create(keyword, __location__, name="UFF_FORCE_FIELD", &
271 description="Name of file with UFF parameters that will be used "// &
272 "for the dispersion correction. Needs to be specified when "// &
273 "DISPERSION==.TRUE., otherwise cp2k crashes with a Segmentation "// &
274 "Fault.", usage="UFF_FORCE_FIELD filename", &
275 n_var=1, type_of_var=char_t, default_c_val="")
276 CALL section_add_keyword(section, keyword)
277 CALL keyword_release(keyword)
278
279 CALL keyword_create(keyword, __location__, name="DISPERSION_PARAMETER_FILE", &
280 description="Specify file that contains the atomic dispersion "// &
281 "parameters for the D3 method", &
282 usage="DISPERSION_PARAMETER_FILE filename", &
283 n_var=1, type_of_var=char_t, default_c_val="")
284 CALL section_add_keyword(section, keyword)
285 CALL keyword_release(keyword)
286
287 CALL keyword_create(keyword, __location__, name="DISPERSION_RADIUS", &
288 description="Define radius of dispersion interaction", &
289 usage="DISPERSION_RADIUS", default_r_val=15._dp)
290 CALL section_add_keyword(section, keyword)
291 CALL keyword_release(keyword)
292
293 CALL keyword_create(keyword, __location__, name="COORDINATION_CUTOFF", &
294 description="Define cutoff for coordination number calculation", &
295 usage="COORDINATION_CUTOFF", default_r_val=1.e-6_dp)
296 CALL section_add_keyword(section, keyword)
297 CALL keyword_release(keyword)
298
299 CALL keyword_create(keyword, __location__, name="D3_SCALING", &
300 description="Scaling parameters (s6,sr6,s8) for the D3 dispersion method,", &
301 usage="D3_SCALING 1.0 1.0 1.0", n_var=3, default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp/))
302 CALL section_add_keyword(section, keyword)
303 CALL keyword_release(keyword)
304
305 CALL keyword_create(keyword, __location__, name="D3BJ_SCALING", &
306 description="Scaling parameters (s6,a1,s8,a2) for the D3(BJ) dispersion method,", &
307 usage="D3BJ_SCALING 1.0 1.0 1.0 1.0", n_var=4, &
308 default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp/))
309 CALL section_add_keyword(section, keyword)
310 CALL keyword_release(keyword)
311
312 CALL keyword_create(keyword, __location__, name="D2_SCALING", &
313 description="Scaling parameter for the D2 dispersion method,", &
314 usage="D2_SCALING 1.0", default_r_val=1.0_dp)
315 CALL section_add_keyword(section, keyword)
316 CALL keyword_release(keyword)
317
318 CALL keyword_create(keyword, __location__, name="D2_EXP_PRE", &
319 description="Exp prefactor for damping for the D2 dispersion method,", &
320 usage="EXP_PRE 2.0", default_r_val=2.0_dp)
321 CALL section_add_keyword(section, keyword)
322 CALL keyword_release(keyword)
323
324 CALL keyword_create(keyword, __location__, name="HB_SR_PARAM", &
325 description="Uses a modified version for the GAMMA within the SCC-DFTB scheme, "// &
326 "specifically tuned for hydrogen bonds. Specify the exponent used in the exponential.", &
327 usage="HB_SR_PARAM {real}", default_r_val=4.0_dp)
328 CALL section_add_keyword(section, keyword)
329 CALL keyword_release(keyword)
330
331 END SUBROUTINE create_dftb_parameter_section
332
333! **************************************************************************************************
334!> \brief ...
335!> \param section ...
336! **************************************************************************************************
337 SUBROUTINE create_xtb_parameter_section(section)
338
339 TYPE(section_type), POINTER :: section
340
341 TYPE(keyword_type), POINTER :: keyword
342
343 cpassert(.NOT. ASSOCIATED(section))
344
345 CALL section_create(section, __location__, name="PARAMETER", &
346 description="Information on and where to find xTB parameters", &
347 n_keywords=1, n_subsections=0, repeats=.false.)
348
349 NULLIFY (keyword)
350 CALL keyword_create(keyword, __location__, name="PARAM_FILE_PATH", &
351 description="Specify the directory with the xTB parameter file. ", &
352 usage="PARAM_FILE_PATH pathname", &
353 n_var=1, type_of_var=char_t, default_c_val="")
354 CALL section_add_keyword(section, keyword)
355 CALL keyword_release(keyword)
356
357 CALL keyword_create(keyword, __location__, name="PARAM_FILE_NAME", &
358 description="Specify file that contains all xTB default parameters. ", &
359 usage="PARAM_FILE_NAME filename", &
360 n_var=1, type_of_var=char_t, default_c_val="xTB_parameters")
361 CALL section_add_keyword(section, keyword)
362 CALL keyword_release(keyword)
363
364 CALL keyword_create(keyword, __location__, name="DISPERSION_PARAMETER_FILE", &
365 description="Specify file that contains the atomic dispersion "// &
366 "parameters for the D3 method", &
367 usage="DISPERSION_PARAMETER_FILE filename", &
368 n_var=1, type_of_var=char_t, default_c_val="dftd3.dat")
369 CALL section_add_keyword(section, keyword)
370 CALL keyword_release(keyword)
371
372 CALL keyword_create(keyword, __location__, name="DISPERSION_RADIUS", &
373 description="Define radius of dispersion interaction", &
374 usage="DISPERSION_RADIUS", default_r_val=15._dp)
375 CALL section_add_keyword(section, keyword)
376 CALL keyword_release(keyword)
377
378 CALL keyword_create(keyword, __location__, name="COORDINATION_CUTOFF", &
379 description="Define cutoff for coordination number calculation", &
380 usage="COORDINATION_CUTOFF", default_r_val=1.e-6_dp)
381 CALL section_add_keyword(section, keyword)
382 CALL keyword_release(keyword)
383
384 CALL keyword_create(keyword, __location__, name="D3BJ_SCALING", &
385 description="Scaling parameters (s6,s8) for the D3 dispersion method.", &
386 usage="D3BJ_SCALING 1.0 2.4", n_var=2, default_r_vals=(/1.0_dp, 2.4_dp/))
387 CALL section_add_keyword(section, keyword)
388 CALL keyword_release(keyword)
389
390 CALL keyword_create(keyword, __location__, name="D3BJ_PARAM", &
391 description="Becke-Johnson parameters (a1, a2 for the D3 dispersion method.", &
392 usage="D3BJ_PARAM 0.63 5.0", n_var=2, default_r_vals=(/0.63_dp, 5.0_dp/))
393 CALL section_add_keyword(section, keyword)
394 CALL keyword_release(keyword)
395
396 CALL keyword_create(keyword, __location__, name="HUCKEL_CONSTANTS", &
397 description="Huckel parameters (s, p, d, sp, 2sH).", &
398 usage="HUCKEL_CONSTANTS 1.85 2.25 2.00 2.08 2.85", n_var=5, &
399 default_r_vals=(/1.85_dp, 2.25_dp, 2.00_dp, 2.08_dp, 2.85_dp/))
400 CALL section_add_keyword(section, keyword)
401 CALL keyword_release(keyword)
402
403 CALL keyword_create(keyword, __location__, name="COULOMB_CONSTANTS", &
404 description="Scaling parameters for Coulomb interactions (electrons, nuclei).", &
405 usage="COULOMB_CONSTANTS 2.00 1.50", n_var=2, &
406 default_r_vals=(/2.00_dp, 1.50_dp/))
407 CALL section_add_keyword(section, keyword)
408 CALL keyword_release(keyword)
409
410 CALL keyword_create(keyword, __location__, name="CN_CONSTANTS", &
411 description="Scaling parameters for Coordination number correction term.", &
412 usage="CN_CONSTANTS 0.006 -0.003 -0.005", n_var=3, &
413 default_r_vals=(/0.006_dp, -0.003_dp, -0.005_dp/))
414 CALL section_add_keyword(section, keyword)
415 CALL keyword_release(keyword)
416
417 CALL keyword_create(keyword, __location__, name="EN_CONSTANT", &
418 description="Scaling parameters for electronegativity correction term.", &
419 usage="EN_CONSTANT -0.007", n_var=1, default_r_val=-0.007_dp)
420 CALL section_add_keyword(section, keyword)
421 CALL keyword_release(keyword)
422
423 CALL keyword_create(keyword, __location__, name="HALOGEN_BINDING", &
424 description="Scaling parameters for electronegativity correction term.", &
425 usage="HALOGEN_BINDING 1.30 0.44", n_var=2, default_r_vals=(/1.30_dp, 0.44_dp/))
426 CALL section_add_keyword(section, keyword)
427 CALL keyword_release(keyword)
428
429 CALL keyword_create(keyword, __location__, name="KAB_PARAM", &
430 description="Specifies the specific Kab value for types A and B.", &
431 usage="KAB_PARAM kind1 kind2 value ", repeats=.true., &
432 n_var=-1, type_of_var=char_t)
433 CALL section_add_keyword(section, keyword)
434 CALL keyword_release(keyword)
435
436 CALL keyword_create(keyword, __location__, name="XB_RADIUS", &
437 description="Specifies the radius [Bohr] of the XB pair interaction in xTB.", &
438 usage="XB_RADIUS 20.0 ", repeats=.false., &
439 n_var=1, default_r_val=20.0_dp)
440 CALL section_add_keyword(section, keyword)
441 CALL keyword_release(keyword)
442
443 CALL keyword_create(keyword, __location__, name="COULOMB_SR_CUT", &
444 description="Maximum range of short range part of Coulomb interaction.", &
445 usage="COULOMB_SR_CUT 20.0 ", repeats=.false., &
446 n_var=1, default_r_val=20.0_dp)
447 CALL section_add_keyword(section, keyword)
448 CALL keyword_release(keyword)
449
450 CALL keyword_create(keyword, __location__, name="COULOMB_SR_EPS", &
451 description="Cutoff for short range part of Coulomb interaction.", &
452 usage="COULOMB_SR_EPS 1.E-3 ", repeats=.false., &
453 n_var=1, default_r_val=1.0e-03_dp)
454 CALL section_add_keyword(section, keyword)
455 CALL keyword_release(keyword)
456
457 END SUBROUTINE create_xtb_parameter_section
458! **************************************************************************************************
459!> \brief ...
460!> \param section ...
461! **************************************************************************************************
462 SUBROUTINE create_xtb_nonbonded_section(section)
463 TYPE(section_type), POINTER :: section
464
465 TYPE(keyword_type), POINTER :: keyword
466 TYPE(section_type), POINTER :: subsection
467
468 cpassert(.NOT. ASSOCIATED(section))
469 CALL section_create(section, __location__, name="NONBONDED", &
470 description="This section specifies the input parameters for NON-BONDED interactions.", &
471 n_keywords=1, n_subsections=0, repeats=.false.)
472 NULLIFY (subsection)
473
474 CALL create_genpot_section(subsection)
475 CALL section_add_subsection(section, subsection)
476 CALL section_release(subsection)
477
478 NULLIFY (keyword)
479 CALL keyword_create(keyword, __location__, name="DX", &
480 description="Parameter used for computing the derivative with the Ridders' method.", &
481 usage="DX <REAL>", default_r_val=0.1_dp, unit_str="bohr")
482 CALL section_add_keyword(section, keyword)
483 CALL keyword_release(keyword)
484
485 CALL keyword_create(keyword, __location__, name="ERROR_LIMIT", &
486 description="Checks that the error in computing the derivative is not larger than "// &
487 "the value set; in case error is larger a warning message is printed.", &
488 usage="ERROR_LIMIT <REAL>", default_r_val=1.0e-12_dp)
489 CALL section_add_keyword(section, keyword)
490 CALL keyword_release(keyword)
491
492 END SUBROUTINE create_xtb_nonbonded_section
493! **************************************************************************************************
494!> \brief Creates the &ATOM_APRAMETER section
495!> \param section the section to create
496!> \author teo
497! **************************************************************************************************
498 SUBROUTINE create_atom_parameter_section(section)
499 TYPE(section_type), POINTER :: section
500
501 TYPE(keyword_type), POINTER :: keyword
502
503 CALL section_create(section, __location__, name="ATOM_PARAMETER", &
504 description="Section used to specify a atom parameter set for xTB calclulations.", &
505 n_keywords=1, n_subsections=0, repeats=.true.)
506
507 NULLIFY (keyword)
508 CALL keyword_create( &
509 keyword, __location__, name="_DEFAULT_KEYWORD_", &
510 repeats=.true., type_of_var=lchar_t, &
511 description="xTB atom parameters in standard format:"//newline//newline// &
512 "```"//newline// &
513 "Element symbol eta gamma alpha Zeff label kpoly kappa Hen zeta"//newline// &
514 "nshell repeat the following block of lines)"//newline// &
515 "label kpoly kappa Hen zeta"//newline// &
516 "```")
517 CALL section_add_keyword(section, keyword)
518 CALL keyword_release(keyword)
519
520 END SUBROUTINE create_atom_parameter_section
521
522END MODULE input_cp2k_tb
string_utilities::s2a
Definition string_utilities.F:48
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:28
bibliography::grimme2017
integer, save, public grimme2017
Definition bibliography.F:43
bibliography::elstner1998
integer, save, public elstner1998
Definition bibliography.F:43
bibliography::hu2007
integer, save, public hu2007
Definition bibliography.F:43
bibliography::porezag1995
integer, save, public porezag1995
Definition bibliography.F:43
bibliography::seifert1996
integer, save, public seifert1996
Definition bibliography.F:43
bibliography::zhechkov2005
integer, save, public zhechkov2005
Definition bibliography.F:43
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:1179
input_constants::dispersion_uff
integer, parameter, public dispersion_uff
Definition input_constants.F:1179
input_constants::dispersion_d3bj
integer, parameter, public dispersion_d3bj
Definition input_constants.F:1179
input_constants::dispersion_d2
integer, parameter, public dispersion_d2
Definition input_constants.F:1179
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:56
input_cp2k_tb::create_xtb_control_section
subroutine, public create_xtb_control_section(section)
...
Definition input_cp2k_tb.F:127
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:426
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)
creates a list of keywords
Definition input_section_types.F:156
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:504
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:560
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:231
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::lchar_t
integer, parameter, public lchar_t
Definition input_val_types.F:41
input_val_types::char_t
integer, parameter, public char_t
Definition input_val_types.F:41
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::newline
character(len=1), parameter, public newline
Definition string_utilities.F:29
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