Line data Source code
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 : ! **************************************************************************************************
14 : MODULE 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 :
48 : CONTAINS
49 :
50 : ! **************************************************************************************************
51 : !> \brief ...
52 : !> \param section ...
53 : ! **************************************************************************************************
54 9254 : 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 9254 : 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 46270 : citations=(/Porezag1995, Seifert1996, Elstner1998, Zhechkov2005/))
65 :
66 9254 : NULLIFY (subsection)
67 9254 : CALL create_dftb_parameter_section(subsection)
68 9254 : CALL section_add_subsection(section, subsection)
69 9254 : CALL section_release(subsection)
70 :
71 9254 : NULLIFY (keyword)
72 : CALL keyword_create(keyword, __LOCATION__, name="self_consistent", &
73 : description="Use self-consistent method", &
74 : citations=(/Elstner1998/), &
75 18508 : usage="SELF_CONSISTENT", default_l_val=.TRUE.)
76 9254 : CALL section_add_keyword(section, keyword)
77 9254 : CALL keyword_release(keyword)
78 :
79 : CALL keyword_create(keyword, __LOCATION__, name="orthogonal_basis", &
80 : description="Assume orthogonal basis set", &
81 9254 : usage="ORTHOGONAL_BASIS", default_l_val=.FALSE.)
82 9254 : CALL section_add_keyword(section, keyword)
83 9254 : 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 9254 : usage="DO_EWALD", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
88 9254 : CALL section_add_keyword(section, keyword)
89 9254 : 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 18508 : usage="DISPERSION", default_l_val=.FALSE.)
95 9254 : CALL section_add_keyword(section, keyword)
96 9254 : 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 9254 : usage="DIAGONAL_DFTB3", default_l_val=.FALSE.)
102 9254 : CALL section_add_keyword(section, keyword)
103 9254 : 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 18508 : usage="HB_SR_GAMMA", default_l_val=.FALSE.)
110 9254 : CALL section_add_keyword(section, keyword)
111 9254 : CALL keyword_release(keyword)
112 :
113 : CALL keyword_create(keyword, __LOCATION__, name="eps_disp", &
114 : description="Define accuracy of dispersion interaction", &
115 9254 : usage="EPS_DISP", default_r_val=0.0001_dp)
116 9254 : CALL section_add_keyword(section, keyword)
117 9254 : CALL keyword_release(keyword)
118 :
119 9254 : END SUBROUTINE create_dftb_control_section
120 :
121 : ! **************************************************************************************************
122 : !> \brief ...
123 : !> \param section ...
124 : ! **************************************************************************************************
125 9254 : 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 9254 : 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 18508 : citations=(/GRIMME2017/))
136 :
137 9254 : NULLIFY (subsection)
138 9254 : CALL create_xtb_parameter_section(subsection)
139 9254 : CALL section_add_subsection(section, subsection)
140 9254 : CALL section_release(subsection)
141 :
142 9254 : CALL create_xtb_nonbonded_section(subsection)
143 9254 : CALL section_add_subsection(section, subsection)
144 9254 : CALL section_release(subsection)
145 :
146 9254 : CALL create_eeq_control_section(subsection)
147 9254 : CALL section_add_subsection(section, subsection)
148 9254 : CALL section_release(subsection)
149 :
150 9254 : CALL create_xtb_tblite_section(subsection)
151 9254 : CALL section_add_subsection(section, subsection)
152 9254 : CALL section_release(subsection)
153 :
154 9254 : NULLIFY (keyword)
155 : CALL keyword_create(keyword, __LOCATION__, name="GFN_TYPE", &
156 : description="Which GFN xTB method should be used.", &
157 9254 : usage="GFN_TYPE 1", default_i_val=1)
158 9254 : CALL section_add_keyword(section, keyword)
159 9254 : 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 9254 : usage="DO_EWALD", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
164 9254 : CALL section_add_keyword(section, keyword)
165 9254 : 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 9254 : usage="STO_NG 3", default_i_val=6)
170 9254 : CALL section_add_keyword(section, keyword)
171 9254 : 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 9254 : usage="HYDROGEN_STO_NG 3", default_i_val=4)
176 9254 : CALL section_add_keyword(section, keyword)
177 9254 : CALL keyword_release(keyword)
178 :
179 : CALL keyword_create(keyword, __LOCATION__, name="USE_HALOGEN_CORRECTION", &
180 : description="Use XB interaction term", &
181 9254 : usage="USE_HALOGEN_CORRECTION T", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
182 9254 : CALL section_add_keyword(section, keyword)
183 9254 : 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 9254 : usage="DO_NONBONDED T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
189 9254 : CALL section_add_keyword(section, keyword)
190 9254 : 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 9254 : usage="VDW_POTENTIAL type", default_c_val="")
196 9254 : CALL section_add_keyword(section, keyword)
197 9254 : 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 9254 : usage="COULOMB_INTERACTION T", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
202 9254 : CALL section_add_keyword(section, keyword)
203 9254 : 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 9254 : usage="COULOMB_LR T", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
208 9254 : CALL section_add_keyword(section, keyword)
209 9254 : CALL keyword_release(keyword)
210 :
211 : CALL keyword_create(keyword, __LOCATION__, name="TB3_INTERACTION", &
212 : description="Use TB3 interaction terms; for debug only", &
213 9254 : usage="TB3_INTERACTION T", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
214 9254 : CALL section_add_keyword(section, keyword)
215 9254 : 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 9254 : usage="CHECK_ATOMIC_CHARGES T", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
220 9254 : CALL section_add_keyword(section, keyword)
221 9254 : 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 9254 : usage="VARIATIONAL_DIPOLE T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
226 9254 : CALL section_add_keyword(section, keyword)
227 9254 : CALL keyword_release(keyword)
228 :
229 : CALL keyword_create(keyword, __LOCATION__, name="EPS_PAIRPOTENTIAL", &
230 : description="Accuracy for the repulsive pair potential.", &
231 9254 : usage="EPS_PAIRPOTENTIAL 1.0E-8", default_r_val=1.0e-10_dp)
232 9254 : CALL section_add_keyword(section, keyword)
233 9254 : 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 9254 : n_var=1, type_of_var=char_t, default_c_val="Molecule")
240 9254 : CALL section_add_keyword(section, keyword)
241 9254 : CALL keyword_release(keyword)
242 :
243 9254 : END SUBROUTINE create_xtb_control_section
244 :
245 : ! **************************************************************************************************
246 : !> \brief ...
247 : !> \param section ...
248 : ! **************************************************************************************************
249 9254 : SUBROUTINE create_dftb_parameter_section(section)
250 :
251 : TYPE(section_type), POINTER :: section
252 :
253 : TYPE(keyword_type), POINTER :: keyword
254 :
255 9254 : CPASSERT(.NOT. ASSOCIATED(section))
256 :
257 : CALL section_create(section, __LOCATION__, name="PARAMETER", &
258 : description="Information on where to find DFTB parameters", &
259 9254 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
260 :
261 9254 : 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 9254 : n_var=3, type_of_var=char_t, repeats=.TRUE.)
266 9254 : CALL section_add_keyword(section, keyword)
267 9254 : 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 9254 : n_var=1, type_of_var=char_t, default_c_val="./")
274 9254 : CALL section_add_keyword(section, keyword)
275 9254 : 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 9254 : n_var=1, type_of_var=char_t, default_c_val="")
283 9254 : CALL section_add_keyword(section, keyword)
284 9254 : 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 9254 : default_i_val=dispersion_uff)
297 9254 : CALL section_add_keyword(section, keyword)
298 9254 : 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 9254 : n_var=1, type_of_var=char_t, default_c_val="")
306 9254 : CALL section_add_keyword(section, keyword)
307 9254 : 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 9254 : n_var=1, type_of_var=char_t, default_c_val="")
314 9254 : CALL section_add_keyword(section, keyword)
315 9254 : CALL keyword_release(keyword)
316 :
317 : CALL keyword_create(keyword, __LOCATION__, name="DISPERSION_RADIUS", &
318 : description="Define radius of dispersion interaction", &
319 9254 : usage="DISPERSION_RADIUS", default_r_val=15._dp)
320 9254 : CALL section_add_keyword(section, keyword)
321 9254 : CALL keyword_release(keyword)
322 :
323 : CALL keyword_create(keyword, __LOCATION__, name="COORDINATION_CUTOFF", &
324 : description="Define cutoff for coordination number calculation", &
325 9254 : usage="COORDINATION_CUTOFF", default_r_val=1.e-6_dp)
326 9254 : CALL section_add_keyword(section, keyword)
327 9254 : 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 9254 : 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 9254 : CALL section_add_keyword(section, keyword)
333 9254 : 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 9254 : default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp/))
339 9254 : CALL section_add_keyword(section, keyword)
340 9254 : CALL keyword_release(keyword)
341 :
342 : CALL keyword_create(keyword, __LOCATION__, name="D2_SCALING", &
343 : description="Scaling parameter for the D2 dispersion method,", &
344 9254 : usage="D2_SCALING 1.0", default_r_val=1.0_dp)
345 9254 : CALL section_add_keyword(section, keyword)
346 9254 : 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 9254 : usage="D2_EXP_PRE 2.0", default_r_val=2.0_dp)
351 9254 : CALL section_add_keyword(section, keyword)
352 9254 : 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 9254 : usage="HB_SR_PARAM {real}", default_r_val=4.0_dp)
358 9254 : CALL section_add_keyword(section, keyword)
359 9254 : CALL keyword_release(keyword)
360 :
361 9254 : END SUBROUTINE create_dftb_parameter_section
362 :
363 : ! **************************************************************************************************
364 : !> \brief ...
365 : !> \param section ...
366 : ! **************************************************************************************************
367 9254 : SUBROUTINE create_xtb_parameter_section(section)
368 :
369 : TYPE(section_type), POINTER :: section
370 :
371 : TYPE(keyword_type), POINTER :: keyword
372 :
373 9254 : CPASSERT(.NOT. ASSOCIATED(section))
374 :
375 : CALL section_create(section, __LOCATION__, name="PARAMETER", &
376 : description="Information on and where to find xTB parameters", &
377 9254 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
378 :
379 9254 : 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 9254 : n_var=1, type_of_var=char_t, default_c_val="")
384 9254 : CALL section_add_keyword(section, keyword)
385 9254 : 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 9254 : n_var=1, type_of_var=char_t, default_c_val="xTB_parameters")
391 9254 : CALL section_add_keyword(section, keyword)
392 9254 : 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 9254 : n_var=1, type_of_var=char_t, default_c_val="dftd3.dat")
399 9254 : CALL section_add_keyword(section, keyword)
400 9254 : CALL keyword_release(keyword)
401 :
402 : CALL keyword_create(keyword, __LOCATION__, name="DISPERSION_RADIUS", &
403 : description="Define radius of dispersion interaction", &
404 9254 : usage="DISPERSION_RADIUS", default_r_val=15._dp)
405 9254 : CALL section_add_keyword(section, keyword)
406 9254 : CALL keyword_release(keyword)
407 :
408 : CALL keyword_create(keyword, __LOCATION__, name="COORDINATION_CUTOFF", &
409 : description="Define cutoff for coordination number calculation", &
410 9254 : usage="COORDINATION_CUTOFF", default_r_val=1.e-6_dp)
411 9254 : CALL section_add_keyword(section, keyword)
412 9254 : 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 9254 : usage="D3BJ_SCALING 1.0 2.4", n_var=2, default_r_vals=(/1.0_dp, 2.4_dp/))
417 9254 : CALL section_add_keyword(section, keyword)
418 9254 : 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 9254 : usage="D3BJ_PARAM 0.63 5.0", n_var=2, default_r_vals=(/0.63_dp, 5.0_dp/))
423 9254 : CALL section_add_keyword(section, keyword)
424 9254 : 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 9254 : default_r_vals=(/1.85_dp, 2.25_dp, 2.00_dp, 2.08_dp, 2.85_dp/))
430 9254 : CALL section_add_keyword(section, keyword)
431 9254 : 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 9254 : default_r_vals=(/2.00_dp, 1.50_dp/))
437 9254 : CALL section_add_keyword(section, keyword)
438 9254 : 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 9254 : default_r_vals=(/0.006_dp, -0.003_dp, -0.005_dp/))
444 9254 : CALL section_add_keyword(section, keyword)
445 9254 : 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 9254 : default_r_vals=(/-0.007_dp, 0.000_dp, 0.000_dp/))
451 9254 : CALL section_add_keyword(section, keyword)
452 9254 : 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 9254 : default_r_val=4.0_dp)
458 9254 : CALL section_add_keyword(section, keyword)
459 9254 : 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 9254 : default_r_val=0.0_dp)
465 9254 : CALL section_add_keyword(section, keyword)
466 9254 : CALL keyword_release(keyword)
467 :
468 : CALL keyword_create(keyword, __LOCATION__, name="HALOGEN_BINDING", &
469 : description="Scaling parameters for electronegativity correction term.", &
470 9254 : usage="HALOGEN_BINDING 1.30 0.44", n_var=2, default_r_vals=(/1.30_dp, 0.44_dp/))
471 9254 : CALL section_add_keyword(section, keyword)
472 9254 : 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 9254 : n_var=-1, type_of_var=char_t)
478 9254 : CALL section_add_keyword(section, keyword)
479 9254 : 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 9254 : n_var=1, default_r_val=20.0_dp)
485 9254 : CALL section_add_keyword(section, keyword)
486 9254 : 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 9254 : n_var=1, default_r_val=20.0_dp)
492 9254 : CALL section_add_keyword(section, keyword)
493 9254 : 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 9254 : n_var=1, default_r_val=1.0E-03_dp)
499 9254 : CALL section_add_keyword(section, keyword)
500 9254 : 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 9254 : -1.70549806_dp, 2.10878369_dp, 0.0537_dp/))
507 9254 : CALL section_add_keyword(section, keyword)
508 9254 : CALL keyword_release(keyword)
509 :
510 9254 : END SUBROUTINE create_xtb_parameter_section
511 : ! **************************************************************************************************
512 : !> \brief ...
513 : !> \param section ...
514 : ! **************************************************************************************************
515 9254 : 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 9254 : 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 9254 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
525 9254 : NULLIFY (subsection)
526 :
527 9254 : CALL create_GENPOT_section(subsection)
528 9254 : CALL section_add_subsection(section, subsection)
529 9254 : CALL section_release(subsection)
530 :
531 9254 : NULLIFY (keyword)
532 : CALL keyword_create(keyword, __LOCATION__, name="DX", &
533 : description="Parameter used for computing the derivative with the Ridders' method.", &
534 9254 : usage="DX <REAL>", default_r_val=0.1_dp, unit_str="bohr")
535 9254 : CALL section_add_keyword(section, keyword)
536 9254 : 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 9254 : usage="ERROR_LIMIT <REAL>", default_r_val=1.0E-12_dp)
542 9254 : CALL section_add_keyword(section, keyword)
543 9254 : CALL keyword_release(keyword)
544 :
545 9254 : 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 9254 : SUBROUTINE create_xtb_tblite_section(section)
552 : TYPE(section_type), POINTER :: section
553 :
554 : TYPE(keyword_type), POINTER :: keyword
555 :
556 9254 : 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 55524 : Asgeirsson2017, Grimme2017, Bannwarth2019/))
561 :
562 9254 : NULLIFY (keyword)
563 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
564 : description="activates the execution via tblite", &
565 9254 : lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
566 9254 : CALL section_add_keyword(section, keyword)
567 9254 : CALL keyword_release(keyword)
568 :
569 9254 : 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 9254 : default_i_val=gfn2xtb)
579 9254 : CALL section_add_keyword(section, keyword)
580 9254 : CALL keyword_release(keyword)
581 :
582 9254 : END SUBROUTINE create_xtb_tblite_section
583 :
584 : END MODULE input_cp2k_tb
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