-
Notifications
You must be signed in to change notification settings - Fork 1
/
input_cp2k_tb.F
537 lines (449 loc) · 28.8 KB
/
input_cp2k_tb.F
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief function that build the dft section of the input
!> \par History
!> 10.2005 moved out of input_cp2k [fawzi]
!> \author fawzi
! **************************************************************************************************
MODULE input_cp2k_tb
USE bibliography, ONLY: Elstner1998,&
Grimme2017,&
Hu2007,&
Porezag1995,&
Seifert1996,&
Zhechkov2005
USE eeq_input, ONLY: create_eeq_control_section
USE input_constants, ONLY: dispersion_d2,&
dispersion_d3,&
dispersion_d3bj,&
dispersion_uff,&
slater
USE input_cp2k_mm, ONLY: create_GENPOT_section
USE input_keyword_types, ONLY: keyword_create,&
keyword_release,&
keyword_type
USE input_section_types, ONLY: section_add_keyword,&
section_add_subsection,&
section_create,&
section_release,&
section_type
USE input_val_types, ONLY: char_t
USE kinds, ONLY: dp
USE string_utilities, ONLY: s2a
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_tb'
PUBLIC :: create_dftb_control_section, create_xtb_control_section
CONTAINS
! **************************************************************************************************
!> \brief ...
!> \param section ...
! **************************************************************************************************
SUBROUTINE create_dftb_control_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: subsection
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="DFTB", &
description="Parameters needed to set up the DFTB methods", &
n_keywords=1, n_subsections=1, repeats=.FALSE., &
citations=(/Porezag1995, Seifert1996, Elstner1998, Zhechkov2005/))
NULLIFY (subsection)
CALL create_dftb_parameter_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="self_consistent", &
description="Use self-consistent method", &
citations=(/Elstner1998/), &
usage="SELF_CONSISTENT", default_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="orthogonal_basis", &
description="Assume orthogonal basis set", &
usage="ORTHOGONAL_BASIS", default_l_val=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="do_ewald", &
description="Use Ewald type method instead of direct sum for Coulomb interaction", &
usage="DO_EWALD", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="dispersion", &
description="Use dispersion correction", &
citations=(/Zhechkov2005/), lone_keyword_l_val=.TRUE., &
usage="DISPERSION", default_l_val=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="DIAGONAL_DFTB3", &
description="Use a diagonal version of the 3rd order energy correction (DFTB3) ", &
lone_keyword_l_val=.TRUE., &
usage="DIAGONAL_DFTB3", default_l_val=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="HB_SR_GAMMA", &
description="Uses a modified version for the GAMMA within the SCC-DFTB scheme, "// &
"specifically tuned for hydrogen bonds.", &
citations=(/Hu2007/), lone_keyword_l_val=.TRUE., &
usage="HB_SR_GAMMA", default_l_val=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="eps_disp", &
description="Define accuracy of dispersion interaction", &
usage="EPS_DISP", default_r_val=0.0001_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_dftb_control_section
! **************************************************************************************************
!> \brief ...
!> \param section ...
! **************************************************************************************************
SUBROUTINE create_xtb_control_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: subsection
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="xTB", &
description="Parameters needed to set up the xTB methods", &
n_keywords=1, n_subsections=1, repeats=.FALSE., &
citations=(/GRIMME2017/))
NULLIFY (subsection)
CALL create_xtb_parameter_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_xtb_nonbonded_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_eeq_control_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="GFN_TYPE", &
description="Which GFN xTB method should be used.", &
usage="GFN_TYPE 1", default_i_val=1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="DO_EWALD", &
description="Use Ewald type method instead of direct sum for Coulomb interaction", &
usage="DO_EWALD", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="STO_NG", &
description="Provides the order of the Slater orbital expansion in GTOs.", &
usage="STO_NG 3", default_i_val=6)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="HYDROGEN_STO_NG", &
description="Number of GTOs for Hydrogen basis expansion.", &
usage="HYDROGEN_STO_NG 3", default_i_val=4)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="USE_HALOGEN_CORRECTION", &
description="Use XB interaction term", &
usage="USE_HALOGEN_CORRECTION T", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="DO_NONBONDED", &
description="Controls the computation of real-space "// &
"(short-range) nonbonded interactions as correction to xTB.", &
usage="DO_NONBONDED T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="VDW_POTENTIAL", &
description="vdW potential to be used: NONE, DFTD3, DFTD4. "// &
"Defaults: DFTD3(gfn1), DFTD4(gfn0, gfn2).", &
usage="VDW_POTENTIAL type", default_c_val="")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="COULOMB_INTERACTION", &
description="Use Coulomb interaction terms (electrostatics + TB3); for debug only", &
usage="COULOMB_INTERACTION T", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="COULOMB_LR", &
description="Use Coulomb LR (1/r) interaction terms; for debug only", &
usage="COULOMB_LR T", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="TB3_INTERACTION", &
description="Use TB3 interaction terms; for debug only", &
usage="TB3_INTERACTION T", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CHECK_ATOMIC_CHARGES", &
description="Stop calculation if atomic charges are outside chemical range.", &
usage="CHECK_ATOMIC_CHARGES T", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="EPS_PAIRPOTENTIAL", &
description="Accuracy for the repulsive pair potential.", &
usage="EPS_PAIRPOTENTIAL 1.0E-8", default_r_val=1.0e-10_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="EN_SHIFT_TYPE", &
description="Shift function for electronegativity in EEQ method. "// &
"[Select/Molecule/Crystal] Default Select from periodicity.", &
usage="EN_SHIFT_TYPE [Select/Molecule/Crystal]", &
n_var=1, type_of_var=char_t, default_c_val="Molecule")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_xtb_control_section
! **************************************************************************************************
!> \brief ...
!> \param section ...
! **************************************************************************************************
SUBROUTINE create_dftb_parameter_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="PARAMETER", &
description="Information on where to find DFTB parameters", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="SK_FILE", &
description="Define parameter file for atom pair", &
usage="SK_FILE a1 a2 filename", &
n_var=3, type_of_var=char_t, repeats=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PARAM_FILE_PATH", &
description="Specify the directory with the DFTB parameter files. "// &
"Used in combination with the filenames specified in the file "// &
"given in PARAM_FILE_NAME.", usage="PARAM_FILE_PATH pathname", &
n_var=1, type_of_var=char_t, default_c_val="./")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PARAM_FILE_NAME", &
description="Specify file that contains the names of "// &
"Slater-Koster tables: A plain text file, each line has the "// &
'format "ATOM1 ATOM2 filename.spl".', &
usage="PARAM_FILE_NAME filename", &
n_var=1, type_of_var=char_t, default_c_val="")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="DISPERSION_TYPE", &
description="Use dispersion correction of the specified type."// &
" Dispersion correction has to be switched on in the DFTB section.", &
usage="DISPERSION_TYPE (UFF|D3|D3(BJ)|D2)", &
enum_c_vals=s2a("UFF", "D3", "D3(BJ)", "D2"), &
enum_i_vals=(/dispersion_uff, dispersion_d3, dispersion_d3bj, dispersion_d2/), &
enum_desc=s2a("Uses the UFF force field for a pair potential dispersion correction.", &
"Uses the Grimme D3 method (simplified) for a pair potential dispersion correction.", &
"Uses the Grimme D3 method (simplified) with Becke-Johnson attenuation.", &
"Uses the Grimme D2 method for pair potential dispersion correction."), &
default_i_val=dispersion_uff)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="UFF_FORCE_FIELD", &
description="Name of file with UFF parameters that will be used "// &
"for the dispersion correction. Needs to be specified when "// &
"DISPERSION==.TRUE., otherwise cp2k crashes with a Segmentation "// &
"Fault.", usage="UFF_FORCE_FIELD filename", &
n_var=1, type_of_var=char_t, default_c_val="")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="DISPERSION_PARAMETER_FILE", &
description="Specify file that contains the atomic dispersion "// &
"parameters for the D3 method", &
usage="DISPERSION_PARAMETER_FILE filename", &
n_var=1, type_of_var=char_t, default_c_val="")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="DISPERSION_RADIUS", &
description="Define radius of dispersion interaction", &
usage="DISPERSION_RADIUS", default_r_val=15._dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="COORDINATION_CUTOFF", &
description="Define cutoff for coordination number calculation", &
usage="COORDINATION_CUTOFF", default_r_val=1.e-6_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="D3_SCALING", &
description="Scaling parameters (s6,sr6,s8) for the D3 dispersion method,", &
usage="D3_SCALING 1.0 1.0 1.0", n_var=3, default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="D3BJ_SCALING", &
description="Scaling parameters (s6,a1,s8,a2) for the D3(BJ) dispersion method,", &
usage="D3BJ_SCALING 1.0 1.0 1.0 1.0", n_var=4, &
default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="D2_SCALING", &
description="Scaling parameter for the D2 dispersion method,", &
usage="D2_SCALING 1.0", default_r_val=1.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="D2_EXP_PRE", &
description="Exp prefactor for damping for the D2 dispersion method,", &
usage="EXP_PRE 2.0", default_r_val=2.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="HB_SR_PARAM", &
description="Uses a modified version for the GAMMA within the SCC-DFTB scheme, "// &
"specifically tuned for hydrogen bonds. Specify the exponent used in the exponential.", &
usage="HB_SR_PARAM {real}", default_r_val=4.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_dftb_parameter_section
! **************************************************************************************************
!> \brief ...
!> \param section ...
! **************************************************************************************************
SUBROUTINE create_xtb_parameter_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="PARAMETER", &
description="Information on and where to find xTB parameters", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="PARAM_FILE_PATH", &
description="Specify the directory with the xTB parameter file. ", &
usage="PARAM_FILE_PATH pathname", &
n_var=1, type_of_var=char_t, default_c_val="")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PARAM_FILE_NAME", &
description="Specify file that contains all xTB default parameters. ", &
usage="PARAM_FILE_NAME filename", &
n_var=1, type_of_var=char_t, default_c_val="xTB_parameters")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="DISPERSION_PARAMETER_FILE", &
description="Specify file that contains the atomic dispersion "// &
"parameters for the D3 method", &
usage="DISPERSION_PARAMETER_FILE filename", &
n_var=1, type_of_var=char_t, default_c_val="dftd3.dat")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="DISPERSION_RADIUS", &
description="Define radius of dispersion interaction", &
usage="DISPERSION_RADIUS", default_r_val=15._dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="COORDINATION_CUTOFF", &
description="Define cutoff for coordination number calculation", &
usage="COORDINATION_CUTOFF", default_r_val=1.e-6_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="D3BJ_SCALING", &
description="Scaling parameters (s6,s8) for the D3 dispersion method.", &
usage="D3BJ_SCALING 1.0 2.4", n_var=2, default_r_vals=(/1.0_dp, 2.4_dp/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="D3BJ_PARAM", &
description="Becke-Johnson parameters (a1, a2 for the D3 dispersion method.", &
usage="D3BJ_PARAM 0.63 5.0", n_var=2, default_r_vals=(/0.63_dp, 5.0_dp/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="HUCKEL_CONSTANTS", &
description="Huckel parameters (s, p, d, sp, 2sH).", &
usage="HUCKEL_CONSTANTS 1.85 2.25 2.00 2.08 2.85", n_var=5, &
default_r_vals=(/1.85_dp, 2.25_dp, 2.00_dp, 2.08_dp, 2.85_dp/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="COULOMB_CONSTANTS", &
description="Scaling parameters for Coulomb interactions (electrons, nuclei).", &
usage="COULOMB_CONSTANTS 2.00 1.50", n_var=2, &
default_r_vals=(/2.00_dp, 1.50_dp/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CN_CONSTANTS", &
description="Scaling parameters for Coordination number correction term.", &
usage="CN_CONSTANTS 0.006 -0.003 -0.005", n_var=3, &
default_r_vals=(/0.006_dp, -0.003_dp, -0.005_dp/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="EN_CONSTANTS", &
description="Scaling parameters for electronegativity correction term.", &
usage="EN_CONSTANTS -0.007 0.000 0.000", n_var=3, &
default_r_vals=(/-0.007_dp, 0.000_dp, 0.000_dp/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="BEN_CONSTANT", &
description="Scaling parameter for electronegativity correction term.", &
usage="BEN_CONSTANT 4.0", n_var=1, &
default_r_val=4.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ENSCALE", &
description="Scaling parameter repulsive energy (dEN in exponential).", &
usage="ENSCALE 0.01", n_var=1, &
default_r_val=0.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="HALOGEN_BINDING", &
description="Scaling parameters for electronegativity correction term.", &
usage="HALOGEN_BINDING 1.30 0.44", n_var=2, default_r_vals=(/1.30_dp, 0.44_dp/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="KAB_PARAM", &
description="Specifies the specific Kab value for types A and B.", &
usage="KAB_PARAM kind1 kind2 value ", repeats=.TRUE., &
n_var=-1, type_of_var=char_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="XB_RADIUS", &
description="Specifies the radius [Bohr] of the XB pair interaction in xTB.", &
usage="XB_RADIUS 20.0 ", repeats=.FALSE., &
n_var=1, default_r_val=20.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="COULOMB_SR_CUT", &
description="Maximum range of short range part of Coulomb interaction.", &
usage="COULOMB_SR_CUT 20.0 ", repeats=.FALSE., &
n_var=1, default_r_val=20.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="COULOMB_SR_EPS", &
description="Cutoff for short range part of Coulomb interaction.", &
usage="COULOMB_SR_EPS 1.E-3 ", repeats=.FALSE., &
n_var=1, default_r_val=1.0E-03_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SRB_PARAMETER", &
description="SRB parameters (ksrb, esrb, gscal, c1, c2, shift).", &
usage="SRB_PARAMETER -0.0129 3.48 0.51 -1.71 2.11 0.0537", n_var=6, &
default_r_vals=(/-0.0129_dp, 3.4847_dp, 0.5097_dp, &
-1.70549806_dp, 2.10878369_dp, 0.0537_dp/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_xtb_parameter_section
! **************************************************************************************************
!> \brief ...
!> \param section ...
! **************************************************************************************************
SUBROUTINE create_xtb_nonbonded_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: subsection
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="NONBONDED", &
description="This section specifies the input parameters for NON-BONDED interactions.", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
NULLIFY (subsection)
CALL create_GENPOT_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="DX", &
description="Parameter used for computing the derivative with the Ridders' method.", &
usage="DX <REAL>", default_r_val=0.1_dp, unit_str="bohr")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ERROR_LIMIT", &
description="Checks that the error in computing the derivative is not larger than "// &
"the value set; in case error is larger a warning message is printed.", &
usage="ERROR_LIMIT <REAL>", default_r_val=1.0E-12_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_xtb_nonbonded_section
END MODULE input_cp2k_tb