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xtb_parameters.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Read xTB parameters.
10!> \author JGH (10.2018)
11! **************************************************************************************************
12MODULE xtb_parameters
13
14 USE basis_set_types, ONLY: allocate_sto_basis_set,&
15 create_gto_from_sto_basis,&
16 deallocate_sto_basis_set,&
17 gto_basis_set_type,&
18 set_sto_basis_set,&
19 sto_basis_set_type
20 USE cp_control_types, ONLY: xtb_control_type
21 USE cp_parser_methods, ONLY: parser_get_next_line,&
22 parser_get_object
23 USE cp_parser_types, ONLY: cp_parser_type,&
24 parser_create,&
25 parser_release
26 USE kinds, ONLY: default_string_length,&
27 dp
28 USE message_passing, ONLY: mp_para_env_type
29 USE periodic_table, ONLY: get_ptable_info,&
30 ptable
31 USE physcon, ONLY: bohr,&
32 evolt
33 USE string_utilities, ONLY: uppercase
34 USE xtb_types, ONLY: xtb_atom_type
35#include "./base/base_uses.f90"
36
37 IMPLICIT NONE
38
39 PRIVATE
40
41 INTEGER, PARAMETER, PRIVATE :: nelem = 106
42 ! H He
43 ! Li Be B C N O F Ne
44 ! Na Mg Al Si P S Cl Ar
45 ! K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
46 ! Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe
47 ! Cs Ba La Ce-Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
48 ! Fr Ra Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr Rf Ha 106
49
50!&<
51 ! Element Valence
52 INTEGER, DIMENSION(0:nelem), &
53 PARAMETER, PRIVATE :: zval = [-1, & ! 0
54 1, 2, & ! 2
55 1, 2, 3, 4, 5, 6, 7, 8, & ! 10
56 1, 2, 3, 4, 5, 6, 7, 8, & ! 18
57 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 2, 3, 4, 5, 6, 7, 8, & ! 36
58 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 2, 3, 4, 5, 6, 7, 8, & ! 54
59 1, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, &
60 4, 5, 6, 7, 8, 9, 10, 11, 2, 3, 4, 5, 6, 7, 8, & ! 86
61 -1, -1, -1, 4, -1, 6, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1]
62!&>
63
64!&<
65 ! Element Pauling Electronegativity
66 REAL(KIND=dp), DIMENSION(0:nelem), &
67 PARAMETER, PRIVATE :: eneg = [0.00_dp, & ! 0
68 2.20_dp, 3.00_dp, & ! 2
69 0.98_dp, 1.57_dp, 2.04_dp, 2.55_dp, 3.04_dp, 3.44_dp, 3.98_dp, 4.50_dp, & ! 10
70 0.93_dp, 1.31_dp, 1.61_dp, 1.90_dp, 2.19_dp, 2.58_dp, 3.16_dp, 3.50_dp, & ! 18
71 0.82_dp, 1.00_dp, 1.36_dp, 1.54_dp, 1.63_dp, 1.66_dp, 1.55_dp, 1.83_dp, &
72 1.88_dp, 1.91_dp, 1.90_dp, 1.65_dp, 1.81_dp, 2.01_dp, 2.18_dp, 2.55_dp, &
73 2.96_dp, 3.00_dp, & ! 36
74 0.82_dp, 0.95_dp, 1.22_dp, 1.33_dp, 1.60_dp, 2.16_dp, 1.90_dp, 2.20_dp, &
75 2.28_dp, 2.20_dp, 1.93_dp, 1.69_dp, 1.78_dp, 1.96_dp, 2.05_dp, 2.10_dp, &
76 2.66_dp, 2.60_dp, & ! 54
77 0.79_dp, 0.89_dp, 1.10_dp, &
78 1.12_dp, 1.13_dp, 1.14_dp, 1.15_dp, 1.17_dp, 1.18_dp, 1.20_dp, 1.21_dp, &
79 1.22_dp, 1.23_dp, 1.24_dp, 1.25_dp, 1.26_dp, 1.27_dp, & ! Lanthanides
80 1.30_dp, 1.50_dp, 2.36_dp, 1.90_dp, 2.20_dp, 2.20_dp, 2.28_dp, 2.54_dp, &
81 2.00_dp, 2.04_dp, 2.33_dp, 2.02_dp, 2.00_dp, 2.20_dp, 2.20_dp, & ! 86
82 0.70_dp, 0.89_dp, 1.10_dp, &
83 1.30_dp, 1.50_dp, 1.38_dp, 1.36_dp, 1.28_dp, 1.30_dp, 1.30_dp, 1.30_dp, &
84 1.30_dp, 1.30_dp, 1.30_dp, 1.30_dp, 1.30_dp, 1.50_dp, & ! Actinides
85 1.50_dp, 1.50_dp, 1.50_dp]
86!&>
87
88!&<
89 ! Shell occupation
90 INTEGER, DIMENSION(1:5, 0:nelem) :: occupation = reshape([0,0,0,0,0, & ! 0
91 1,0,0,0,0, 2,0,0,0,0, & ! 2
92 1,0,0,0,0, 2,0,0,0,0, 2,1,0,0,0, 2,2,0,0,0, 2,3,0,0,0, 2,4,0,0,0, 2,5,0,0,0, 2,6,0,0,0, & ! 10
93 1,0,0,0,0, 2,0,0,0,0, 2,1,0,0,0, 2,2,0,0,0, 2,3,0,0,0, 2,4,0,0,0, 2,5,0,0,0, 2,6,0,0,0, & ! 18
94 1,0,0,0,0, 2,0,0,0,0, 2,0,1,0,0, 2,0,2,0,0, 2,0,3,0,0, 2,0,4,0,0, 2,0,5,0,0, 2,0,6,0,0, &
95 2,0,7,0,0, 2,0,8,0,0, 2,0,9,0,0, 2,0,0,0,0, 2,1,0,0,0, 2,2,0,0,0, 2,3,0,0,0, 2,4,0,0,0, 2,5,0,0,0, 2,6,0,0,0, & ! 36
96 1,0,0,0,0, 2,0,0,0,0, 2,0,1,0,0, 2,0,2,0,0, 2,0,3,0,0, 2,0,4,0,0, 2,0,5,0,0, 2,0,6,0,0, & !
97 2,0,7,0,0, 2,0,8,0,0, 2,0,9,0,0, 2,0,0,0,0, 2,1,0,0,0, 2,2,0,0,0, 2,3,0,0,0, 2,4,0,0,0, 2,5,0,0,0, 2,6,0,0,0, & ! 54
98 1,0,0,0,0, 2,0,0,0,0, 2,0,1,0,0, &
99 2,0,1,0,0, 2,0,1,0,0, 2,0,1,0,0, 2,0,1,0,0, 2,0,1,0,0, 2,0,1,0,0, 2,0,1,0,0, 2,0,1,0,0, &
100 2,0,1,0,0, 2,0,1,0,0, 2,0,1,0,0, 2,0,1,0,0, 2,0,1,0,0, 2,0,1,0,0, & ! Lanthanides
101 2,0,2,0,0, 2,0,3,0,0, 2,0,4,0,0, 2,0,5,0,0, 2,0,6,0,0, 2,0,7,0,0, 2,0,8,0,0, 2,0,9,0,0, &
102 2,0,0,0,0, 2,1,0,0,0, 2,2,0,0,0, 2,3,0,0,0, 2,4,0,0,0, 2,5,0,0,0, 2,6,0,0,0, & ! 86 (last element defined)
103 0,0,0,0,0, 0,0,0,0,0, 0,0,0,0,0, & !
104 0,0,0,0,0, 0,0,0,0,0, 0,0,0,0,0, 0,0,0,0,0, 0,0,0,0,0, 0,0,0,0,0, 0,0,0,0,0, 0,0,0,0,0, &
105 0,0,0,0,0, 0,0,0,0,0, 0,0,0,0,0, 0,0,0,0,0, 0,0,0,0,0, 0,0,0,0,0, & ! Actinides
106 0,0,0,0,0, 0,0,0,0,0, 0,0,0,0,0], [5, nelem+1])
107!&>
108
109!&<
110 ! COVALENT RADII
111 ! based on "Atomic Radii of the Elements," M. Mantina, R. Valero, C. J. Cramer, and D. G. Truhlar,
112 ! in CRC Handbook of Chemistry and Physics, 91st Edition (2010-2011),
113 ! edited by W. M. Haynes (CRC Press, Boca Raton, FL, 2010), pages 9-49-9-50;
114 ! corrected Nov. 17, 2010 for the 92nd edition.
115 REAL(KIND=dp), DIMENSION(0:nelem), &
116 PARAMETER, PRIVATE :: crad = [0.00_dp, & ! 0
117 0.32_dp, 0.37_dp, & ! 2
118 1.30_dp, 0.99_dp, 0.84_dp, 0.75_dp, 0.71_dp, 0.64_dp, 0.60_dp, 0.62_dp, & ! 10
119 1.60_dp, 1.40_dp, 1.24_dp, 1.14_dp, 1.09_dp, 1.04_dp, 1.00_dp, 1.01_dp, & ! 18
120 2.00_dp, 1.74_dp, 1.59_dp, 1.48_dp, 1.44_dp, 1.30_dp, 1.29_dp, 1.24_dp, &
121 1.18_dp, 1.17_dp, 1.22_dp, 1.20_dp, 1.23_dp, 1.20_dp, 1.20_dp, 1.18_dp, &
122 1.17_dp, 1.16_dp, & ! 36
123 2.15_dp, 1.90_dp, 1.76_dp, 1.64_dp, 1.56_dp, 1.46_dp, 1.38_dp, 1.36_dp, &
124 1.34_dp, 1.30_dp, 1.36_dp, 1.40_dp, 1.42_dp, 1.40_dp, 1.40_dp, 1.37_dp, &
125 1.36_dp, 1.36_dp, & ! 54
126 2.38_dp, 2.06_dp, 1.94_dp, &
127 1.84_dp, 1.90_dp, 1.88_dp, 1.86_dp, 1.85_dp, 1.83_dp, 1.82_dp, 1.81_dp, &
128 1.80_dp, 1.79_dp, 1.77_dp, 1.77_dp, 1.78_dp, 1.74_dp, & ! Lanthanides
129 1.64_dp, 1.58_dp, 1.50_dp, 1.41_dp, 1.36_dp, 1.32_dp, 1.30_dp, 1.30_dp, &
130 1.32_dp, 1.44_dp, 1.45_dp, 1.50_dp, 1.42_dp, 1.48_dp, 1.46_dp, & ! 86
131 2.42_dp, 2.11_dp, 2.01_dp, &
132 1.90_dp, 1.84_dp, 1.83_dp, 1.80_dp, 1.80_dp, 1.51_dp, 0.96_dp, 1.54_dp, &
133 1.83_dp, 1.50_dp, 1.50_dp, 1.50_dp, 1.50_dp, 1.50_dp, & ! Actinides
134 1.50_dp, 1.50_dp, 1.50_dp]
135!&>
136
137!&<
138 ! Charge Limits (Mulliken)
139 REAL(KIND=dp), DIMENSION(0:nelem), &
140 PARAMETER, PRIVATE :: clmt = [0.00_dp, & ! 0
141 1.05_dp, 1.25_dp, & ! 2
142 1.05_dp, 2.05_dp, 3.00_dp, 4.00_dp, 3.00_dp, 2.00_dp, 1.25_dp, 1.00_dp, & ! 10
143 1.05_dp, 2.05_dp, 3.00_dp, 4.00_dp, 3.00_dp, 2.00_dp, 1.25_dp, 1.00_dp, & ! 18
144 1.05_dp, 2.05_dp, 3.50_dp, 3.50_dp, 3.50_dp, 3.50_dp, 3.50_dp, 3.50_dp, &
145 3.50_dp, 3.50_dp, 3.50_dp, 2.50_dp, 2.50_dp, 3.50_dp, 3.50_dp, 3.50_dp, &
146 1.25_dp, 1.00_dp, & ! 36
147 1.05_dp, 2.05_dp, 3.50_dp, 3.50_dp, 3.50_dp, 3.50_dp, 3.50_dp, 3.50_dp, &
148 3.50_dp, 3.50_dp, 3.50_dp, 2.50_dp, 2.50_dp, 3.50_dp, 3.50_dp, 3.50_dp, &
149 1.25_dp, 1.00_dp, & ! 54
150 1.05_dp, 2.05_dp, 3.00_dp, &
151 3.00_dp, 3.00_dp, 3.00_dp, 3.00_dp, 3.00_dp, 3.00_dp, 3.00_dp, 3.00_dp, &
152 3.00_dp, 3.00_dp, 3.00_dp, 3.00_dp, 3.00_dp, 3.00_dp, & ! Lanthanides
153 3.50_dp, 3.50_dp, 3.50_dp, 3.50_dp, 3.50_dp, 3.50_dp, 3.50_dp, 3.50_dp, &
154 2.50_dp, 2.50_dp, 3.50_dp, 3.50_dp, 3.50_dp, 1.25_dp, 1.00_dp, & ! 86
155 1.05_dp, 2.05_dp, 3.00_dp, &
156 3.00_dp, 3.00_dp, 3.00_dp, 3.00_dp, 3.00_dp, 3.00_dp, 3.00_dp, 3.00_dp, &
157 3.00_dp, 3.00_dp, 3.00_dp, 3.00_dp, 3.00_dp, 3.00_dp, & ! Actinides
158 3.00_dp, 3.00_dp, 3.00_dp]
159!&>
160
161! *** Global parameters ***
162
163 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xtb_parameters'
164
165! *** Public data types ***
166
167 PUBLIC :: xtb_parameters_init, xtb_parameters_set, init_xtb_basis, xtb_set_kab
168 PUBLIC :: xtb_spinpol_init, xtb_spinpol_ext
169 PUBLIC :: metal, early3d, pp_gfn0
170
171CONTAINS
172
173! **************************************************************************************************
174!> \brief ...
175!> \param param ...
176!> \param gfn_type ...
177!> \param element_symbol ...
178!> \param parameter_file_path ...
179!> \param parameter_file_name ...
180!> \param para_env ...
181! **************************************************************************************************
182 SUBROUTINE xtb_parameters_init(param, gfn_type, element_symbol, &
183 parameter_file_path, parameter_file_name, &
184 para_env)
185
186 TYPE(xtb_atom_type), POINTER :: param
187 INTEGER, INTENT(IN) :: gfn_type
188 CHARACTER(LEN=2), INTENT(IN) :: element_symbol
189 CHARACTER(LEN=*), INTENT(IN) :: parameter_file_path, parameter_file_name
190 TYPE(mp_para_env_type), POINTER :: para_env
191
192 SELECT CASE (gfn_type)
193 CASE (0)
194 CALL xtb0_parameters_init(param, element_symbol, parameter_file_path, &
195 parameter_file_name, para_env)
196 CASE (1)
197 CALL xtb1_parameters_init(param, element_symbol, parameter_file_path, &
198 parameter_file_name, para_env)
199 CASE (2)
200 cpabort("gfn_type = 2 not yet supported")
201 CASE DEFAULT
202 cpabort("Wrong gfn_type")
203 END SELECT
204
205 END SUBROUTINE xtb_parameters_init
206
207! **************************************************************************************************
208!> \brief ...
209!> \param param ...
210!> \param element_symbol ...
211!> \param parameter_file_path ...
212!> \param parameter_file_name ...
213!> \param para_env ...
214! **************************************************************************************************
215 SUBROUTINE xtb0_parameters_init(param, element_symbol, parameter_file_path, parameter_file_name, &
216 para_env)
217
218 TYPE(xtb_atom_type), POINTER :: param
219 CHARACTER(LEN=2), INTENT(IN) :: element_symbol
220 CHARACTER(LEN=*), INTENT(IN) :: parameter_file_path, parameter_file_name
221 TYPE(mp_para_env_type), POINTER :: para_env
222
223 CHARACTER(len=2) :: esym
224 CHARACTER(len=default_string_length) :: aname, atag, filename
225 INTEGER :: i, l, zin, znum
226 LOGICAL :: at_end, found
227 TYPE(cp_parser_type) :: parser
228
229 filename = adjustl(trim(parameter_file_path))//adjustl(trim(parameter_file_name))
230 CALL parser_create(parser, filename, apply_preprocessing=.false., para_env=para_env)
231 found = .false.
232 znum = 0
233 CALL get_ptable_info(element_symbol, znum)
234 DO
235 at_end = .false.
236 CALL parser_get_next_line(parser, 1, at_end)
237 IF (at_end) EXIT
238 CALL parser_get_object(parser, aname)
239 CALL uppercase(aname)
240 IF (aname == "$Z") THEN
241 CALL parser_get_object(parser, zin)
242 IF (zin == znum) THEN
243 found = .true.
244 DO
245 CALL parser_get_next_line(parser, 1, at_end)
246 IF (at_end) THEN
247 cpabort("Incomplete xTB parameter file")
248 END IF
249 CALL parser_get_object(parser, aname)
250 CALL uppercase(aname)
251 SELECT CASE (aname)
252 CASE ("AO")
253 CALL parser_get_object(parser, atag)
254 CALL xtb_get_shells(atag, param%nshell, param%nval, param%lval)
255 CASE ("LEV")
256 DO i = 1, param%nshell
257 CALL parser_get_object(parser, param%hen(i))
258 END DO
259 CASE ("EXP")
260 DO i = 1, param%nshell
261 CALL parser_get_object(parser, param%zeta(i))
262 END DO
263 CASE ("EN")
264 CALL parser_get_object(parser, param%en)
265 CASE ("GAM")
266 CALL parser_get_object(parser, param%eta)
267 CASE ("KQAT2")
268 CALL parser_get_object(parser, param%kqat2)
269 CASE ("KCNS")
270 CALL parser_get_object(parser, param%kcn(1))
271 param%kcn(1) = param%kcn(1)*0.1_dp !from orig xtb code
272 CASE ("KCNP")
273 CALL parser_get_object(parser, param%kcn(2))
274 param%kcn(2) = param%kcn(2)*0.1_dp !from orig xtb code
275 CASE ("KCND")
276 CALL parser_get_object(parser, param%kcn(3))
277 param%kcn(3) = param%kcn(3)*0.1_dp !from orig xtb code
278 CASE ("REPA")
279 CALL parser_get_object(parser, param%alpha)
280 CASE ("REPB")
281 CALL parser_get_object(parser, param%zneff)
282 CASE ("POLYS")
283 CALL parser_get_object(parser, param%kpoly(1))
284 CASE ("POLYP")
285 CALL parser_get_object(parser, param%kpoly(2))
286 CASE ("POLYD")
287 CALL parser_get_object(parser, param%kpoly(3))
288 CASE ("KQS")
289 CALL parser_get_object(parser, param%kq(1))
290 CASE ("KQP")
291 CALL parser_get_object(parser, param%kq(2))
292 CASE ("KQD")
293 CALL parser_get_object(parser, param%kq(3))
294 CASE ("XI")
295 CALL parser_get_object(parser, param%xi)
296 CASE ("KAPPA")
297 CALL parser_get_object(parser, param%kappa0)
298 CASE ("ALPG")
299 CALL parser_get_object(parser, param%alpg)
300 CASE ("$END")
301 EXIT
302 CASE DEFAULT
303 cpabort("Unknown parameter in xTB file")
304 END SELECT
305 END DO
306 ELSE
307 cycle
308 END IF
309 EXIT
310 END IF
311 END DO
312 IF (found) THEN
313 param%typ = "STANDARD"
314 param%symbol = element_symbol
315 param%defined = .true.
316 param%z = znum
317 param%aname = ptable(znum)%name
318 param%lmax = maxval(param%lval(1:param%nshell))
319 param%natorb = 0
320 DO i = 1, param%nshell
321 l = param%lval(i)
322 param%natorb = param%natorb + (2*l + 1)
323 END DO
324 param%zeff = zval(znum)
325 ELSE
326 esym = element_symbol
327 CALL uppercase(esym)
328 IF ("X " == esym) THEN
329 param%typ = "GHOST"
330 param%symbol = element_symbol
331 param%defined = .false.
332 param%z = 0
333 param%aname = "X "
334 param%lmax = 0
335 param%natorb = 0
336 param%nshell = 0
337 param%zeff = 0.0_dp
338 ELSE
339 param%defined = .false.
340 CALL cp_warn(__location__, "xTB parameters for element "//element_symbol// &
341 " were not found in the parameter file "//adjustl(trim(filename)))
342 END IF
343 END IF
344 CALL parser_release(parser)
345
346 END SUBROUTINE xtb0_parameters_init
347
348! **************************************************************************************************
349!> \brief ...
350!> \param param ...
351!> \param element_symbol ...
352!> \param parameter_file_path ...
353!> \param parameter_file_name ...
354!> \param para_env ...
355! **************************************************************************************************
356 SUBROUTINE xtb1_parameters_init(param, element_symbol, parameter_file_path, parameter_file_name, &
357 para_env)
358
359 TYPE(xtb_atom_type), POINTER :: param
360 CHARACTER(LEN=2), INTENT(IN) :: element_symbol
361 CHARACTER(LEN=*), INTENT(IN) :: parameter_file_path, parameter_file_name
362 TYPE(mp_para_env_type), POINTER :: para_env
363
364 CHARACTER(len=2) :: esym
365 CHARACTER(len=default_string_length) :: aname, atag, filename
366 INTEGER :: i, l, zin, znum
367 LOGICAL :: at_end, found
368 TYPE(cp_parser_type) :: parser
369
370 filename = adjustl(trim(parameter_file_path))//adjustl(trim(parameter_file_name))
371 CALL parser_create(parser, filename, apply_preprocessing=.false., para_env=para_env)
372 found = .false.
373 znum = 0
374 CALL get_ptable_info(element_symbol, znum)
375 DO
376 at_end = .false.
377 CALL parser_get_next_line(parser, 1, at_end)
378 IF (at_end) EXIT
379 CALL parser_get_object(parser, aname)
380 CALL uppercase(aname)
381 IF (aname == "$Z") THEN
382 CALL parser_get_object(parser, zin)
383 IF (zin == znum) THEN
384 found = .true.
385 DO
386 CALL parser_get_next_line(parser, 1, at_end)
387 IF (at_end) THEN
388 cpabort("Incomplete xTB parameter file")
389 END IF
390 CALL parser_get_object(parser, aname)
391 CALL uppercase(aname)
392 SELECT CASE (aname)
393 CASE ("AO")
394 CALL parser_get_object(parser, atag)
395 CALL xtb_get_shells(atag, param%nshell, param%nval, param%lval)
396 CASE ("LEV")
397 DO i = 1, param%nshell
398 CALL parser_get_object(parser, param%hen(i))
399 END DO
400 CASE ("EXP")
401 DO i = 1, param%nshell
402 CALL parser_get_object(parser, param%zeta(i))
403 END DO
404 CASE ("GAM")
405 CALL parser_get_object(parser, param%eta)
406 CASE ("GAM3")
407 CALL parser_get_object(parser, param%xgamma)
408 CASE ("CXB")
409 CALL parser_get_object(parser, param%kx)
410 CASE ("REPA")
411 CALL parser_get_object(parser, param%alpha)
412 CASE ("REPB")
413 CALL parser_get_object(parser, param%zneff)
414 CASE ("POLYS")
415 CALL parser_get_object(parser, param%kpoly(1))
416 CASE ("POLYP")
417 CALL parser_get_object(parser, param%kpoly(2))
418 CASE ("POLYD")
419 CALL parser_get_object(parser, param%kpoly(3))
420 CASE ("LPARP")
421 CALL parser_get_object(parser, param%kappa(2))
422 CASE ("LPARD")
423 CALL parser_get_object(parser, param%kappa(3))
424 CASE ("$END")
425 EXIT
426 CASE DEFAULT
427 cpabort("Unknown parameter in xTB file")
428 END SELECT
429 END DO
430 ELSE
431 cycle
432 END IF
433 EXIT
434 END IF
435 END DO
436 IF (found) THEN
437 param%typ = "STANDARD"
438 param%symbol = element_symbol
439 param%defined = .true.
440 param%z = znum
441 param%aname = ptable(znum)%name
442 param%lmax = maxval(param%lval(1:param%nshell))
443 param%natorb = 0
444 DO i = 1, param%nshell
445 l = param%lval(i)
446 param%natorb = param%natorb + (2*l + 1)
447 END DO
448 param%zeff = zval(znum)
449 ELSE
450 esym = element_symbol
451 CALL uppercase(esym)
452 IF ("X " == esym) THEN
453 param%typ = "GHOST"
454 param%symbol = element_symbol
455 param%defined = .false.
456 param%z = 0
457 param%aname = "X "
458 param%lmax = 0
459 param%natorb = 0
460 param%nshell = 0
461 param%zeff = 0.0_dp
462 ELSE
463 param%defined = .false.
464 CALL cp_warn(__location__, "xTB parameters for element "//element_symbol// &
465 " were not found in the parameter file "//adjustl(trim(filename)))
466 END IF
467 END IF
468 CALL parser_release(parser)
469
470 END SUBROUTINE xtb1_parameters_init
471
472! **************************************************************************************************
473!> \brief ...
474!> \param param ...
475!> \param gfn_type ...
476!> \param element_symbol ...
477!> \param parameter_file_path ...
478!> \param spinpol_param_file_name ...
479!> \param para_env ...
480! **************************************************************************************************
481 SUBROUTINE xtb_spinpol_init(param, gfn_type, element_symbol, parameter_file_path, spinpol_param_file_name, &
482 para_env)
483
484 TYPE(xtb_atom_type), POINTER :: param
485 INTEGER, INTENT(IN) :: gfn_type
486 CHARACTER(LEN=2), INTENT(IN) :: element_symbol
487 CHARACTER(LEN=*), INTENT(IN) :: parameter_file_path, &
488 spinpol_param_file_name
489 TYPE(mp_para_env_type), POINTER :: para_env
490
491 CHARACTER(len=default_string_length) :: filename
492 INTEGER :: zin, znum
493 LOGICAL :: at_end
494 TYPE(cp_parser_type) :: parser
495
496 SELECT CASE (gfn_type)
497 CASE (0)
498 cpabort("gfn_type = 0: No spin polarisation possible!")
499 CASE (1)
500 ! OK
501 CASE (2)
502 cpabort("gfn_type = 2 not yet supported")
503 CASE DEFAULT
504 cpabort("Wrong gfn_type")
505 END SELECT
506
507 filename = adjustl(trim(parameter_file_path))//adjustl(trim(spinpol_param_file_name))
508 CALL parser_create(parser, filename, apply_preprocessing=.false., para_env=para_env)
509 znum = 0
510 param%wall = 0.0_dp
511 CALL get_ptable_info(element_symbol, znum)
512 DO
513 at_end = .false.
514 CALL parser_get_next_line(parser, 1, at_end)
515 IF (at_end) EXIT
516 CALL parser_get_object(parser, zin)
517 IF (zin == znum) THEN
518 CALL parser_get_object(parser, param%wall(1, 1))
519 CALL parser_get_object(parser, param%wall(1, 2))
520 CALL parser_get_object(parser, param%wall(2, 2))
521 CALL parser_get_object(parser, param%wall(1, 3))
522 CALL parser_get_object(parser, param%wall(2, 3))
523 CALL parser_get_object(parser, param%wall(3, 3))
524 param%wall(2, 1) = param%wall(1, 2)
525 param%wall(3, 1) = param%wall(1, 3)
526 param%wall(3, 2) = param%wall(2, 3)
527 END IF
528 END DO
529 CALL parser_release(parser)
530
531 END SUBROUTINE xtb_spinpol_init
532
533! **************************************************************************************************
534!> \brief ...
535!> \param param ...
536!> \param gfn_type ...
537!> \param xtb_control ...
538! **************************************************************************************************
539 SUBROUTINE xtb_spinpol_ext(param, gfn_type, xtb_control)
540 TYPE(xtb_atom_type), POINTER :: param
541 INTEGER, INTENT(IN) :: gfn_type
542 TYPE(xtb_control_type), INTENT(IN), POINTER :: xtb_control
543
544 INTEGER :: i
545
546 SELECT CASE (gfn_type)
547 CASE (0)
548 cpabort("gfn_type = 0: No spin polarisation possible!")
549 CASE (1)
550 ! OK
551 CASE (2)
552 cpabort("gfn_type = 2 not yet supported")
553 CASE DEFAULT
554 cpabort("Wrong gfn_type")
555 END SELECT
556
557 IF (param%defined) THEN
558 IF (ASSOCIATED(xtb_control%spinpol_type)) THEN
559 DO i = 1, SIZE(xtb_control%spinpol_type)
560 IF (xtb_control%spinpol_type(i) == param%z) THEN
561 param%wall(1, 1) = xtb_control%spinpol_vals(1, i)
562 param%wall(1, 2) = xtb_control%spinpol_vals(2, i)
563 param%wall(2, 2) = xtb_control%spinpol_vals(3, i)
564 param%wall(1, 3) = xtb_control%spinpol_vals(4, i)
565 param%wall(2, 3) = xtb_control%spinpol_vals(5, i)
566 param%wall(3, 3) = xtb_control%spinpol_vals(6, i)
567 param%wall(2, 1) = param%wall(1, 2)
568 param%wall(3, 1) = param%wall(1, 3)
569 param%wall(3, 2) = param%wall(2, 3)
570 EXIT
571 END IF
572 END DO
573 END IF
574 END IF
575
576 END SUBROUTINE xtb_spinpol_ext
577
578! **************************************************************************************************
579!> \brief Read atom parameters for xTB Hamiltonian from input file
580!> \param param ...
581! **************************************************************************************************
582 SUBROUTINE xtb_parameters_set(param)
583
584 TYPE(xtb_atom_type), POINTER :: param
585
586 INTEGER :: i, is, l, na
587 REAL(kind=dp), DIMENSION(5) :: kp
588
589 IF (param%defined) THEN
590 ! AO to shell pointer
591 ! AO to l-qn pointer
592 na = 0
593 DO is = 1, param%nshell
594 l = param%lval(is)
595 DO i = 1, 2*l + 1
596 na = na + 1
597 param%nao(na) = is
598 param%lao(na) = l
599 END DO
600 END DO
601 !
602 i = param%z
603 ! Electronegativity
604 param%electronegativity = eneg(i)
605 IF (param%en == 0.0_dp) param%en = eneg(i)
606 ! covalent radius
607 param%rcov = crad(i)*bohr
608 ! shell occupances
609 param%occupation(:) = occupation(:, i)
610 ! check for consistency
611 IF (abs(param%zeff - sum(param%occupation)) > 1.e-10_dp) THEN
612 CALL cp_abort(__location__, "Element <"//trim(param%aname)//"> has inconsistent shell occupations")
613 END IF
614 ! orbital energies [evolt] -> [a.u.]
615 param%hen = param%hen/evolt
616 ! some forgotten scaling parameters (not in orig. paper)
617 param%xgamma = 0.1_dp*param%xgamma
618 param%kpoly(:) = 0.01_dp*param%kpoly(:)
619 param%kappa(:) = 0.1_dp*param%kappa(:)
620 ! we have 1/6 g * q**3 (not 1/3)
621 param%xgamma = -2.0_dp*param%xgamma
622 ! we need kpoly in shell order
623 kp(:) = param%kpoly(:)
624 param%kpoly(:) = 0.0_dp
625 DO is = 1, param%nshell
626 l = param%lval(is)
627 param%kpoly(is) = kp(l + 1)
628 END DO
629 ! kx
630 param%kx = 0.1_dp*param%kx
631 IF (param%kx < -5._dp) THEN
632 ! use defaults
633 SELECT CASE (param%z)
634 CASE DEFAULT
635 param%kx = 0.0_dp
636 CASE (35) ! Br
637 param%kx = 0.1_dp*0.381742_dp
638 CASE (53) ! I
639 param%kx = 0.1_dp*0.321944_dp
640 CASE (85) ! At
641 param%kx = 0.1_dp*0.220000_dp
642 END SELECT
643 END IF
644 ! chmax
645 param%chmax = clmt(i)
646 END IF
647
648 END SUBROUTINE xtb_parameters_set
649
650! **************************************************************************************************
651!> \brief ...
652!> \param param ...
653!> \param gto_basis_set ...
654!> \param ngauss ...
655! **************************************************************************************************
656 SUBROUTINE init_xtb_basis(param, gto_basis_set, ngauss)
657
658 TYPE(xtb_atom_type), POINTER :: param
659 TYPE(gto_basis_set_type), POINTER :: gto_basis_set
660 INTEGER, INTENT(IN) :: ngauss
661
662 CHARACTER(LEN=6), DIMENSION(:), POINTER :: symbol
663 INTEGER :: i, nshell
664 INTEGER, DIMENSION(:), POINTER :: lq, nq
665 REAL(kind=dp), DIMENSION(:), POINTER :: zet
666 TYPE(sto_basis_set_type), POINTER :: sto_basis_set
667
668 IF (ASSOCIATED(param)) THEN
669 IF (param%defined) THEN
670 NULLIFY (sto_basis_set)
671 CALL allocate_sto_basis_set(sto_basis_set)
672 nshell = param%nshell
673
674 ALLOCATE (symbol(1:nshell))
675 symbol = ""
676 DO i = 1, nshell
677 SELECT CASE (param%lval(i))
678 CASE (0)
679 WRITE (symbol(i), '(I1,A1)') param%nval(i), "S"
680 CASE (1)
681 WRITE (symbol(i), '(I1,A1)') param%nval(i), "P"
682 CASE (2)
683 WRITE (symbol(i), '(I1,A1)') param%nval(i), "D"
684 CASE (3)
685 WRITE (symbol(i), '(I1,A1)') param%nval(i), "F"
686 CASE DEFAULT
687 cpabort('BASIS SET OUT OF RANGE (lval)')
688 END SELECT
689 END DO
690
691 IF (nshell > 0) THEN
692 ALLOCATE (nq(nshell), lq(nshell), zet(nshell))
693 nq(1:nshell) = param%nval(1:nshell)
694 lq(1:nshell) = param%lval(1:nshell)
695 zet(1:nshell) = param%zeta(1:nshell)
696 CALL set_sto_basis_set(sto_basis_set, name=param%aname, nshell=nshell, symbol=symbol, &
697 nq=nq, lq=lq, zet=zet)
698 CALL create_gto_from_sto_basis(sto_basis_set, gto_basis_set, ngauss=ngauss, ortho=.true.)
699 END IF
700
701 ! this will remove the allocated arrays
702 CALL deallocate_sto_basis_set(sto_basis_set)
703 DEALLOCATE (symbol, nq, lq, zet)
704 END IF
705
706 ELSE
707 cpabort("The pointer param is not associated")
708 END IF
709
710 END SUBROUTINE init_xtb_basis
711
712! **************************************************************************************************
713!> \brief ...
714!> \param za ...
715!> \param zb ...
716!> \param xtb_control ...
717!> \return ...
718! **************************************************************************************************
719 FUNCTION xtb_set_kab(za, zb, xtb_control) RESULT(kab)
720
721 INTEGER, INTENT(IN) :: za, zb
722 TYPE(xtb_control_type), INTENT(IN), POINTER :: xtb_control
723 REAL(kind=dp) :: kab
724
725 INTEGER :: j, z
726 LOGICAL :: custom
727
728 kab = 1.0_dp
729 custom = .false.
730
731 IF (xtb_control%kab_nval > 0) THEN
732 DO j = 1, xtb_control%kab_nval
733 IF ((za == xtb_control%kab_types(1, j) .AND. &
734 zb == xtb_control%kab_types(2, j)) .OR. &
735 (za == xtb_control%kab_types(2, j) .AND. &
736 zb == xtb_control%kab_types(1, j))) THEN
737 custom = .true.
738 kab = xtb_control%kab_vals(j)
739 EXIT
740 END IF
741 END DO
742 END IF
743
744 IF (.NOT. custom) THEN
745 IF (za == 1 .OR. zb == 1) THEN
746 ! hydrogen
747 z = za + zb - 1
748 SELECT CASE (z)
749 CASE (1)
750 kab = 0.96_dp
751 CASE (5)
752 kab = 0.95_dp
753 CASE (7)
754 kab = 1.04_dp
755 CASE (28)
756 kab = 0.90_dp
757 CASE (75)
758 kab = 0.80_dp
759 CASE (78)
760 kab = 0.80_dp
761 END SELECT
762 ELSE IF (za == 5 .OR. zb == 5) THEN
763 ! Boron
764 z = za + zb - 5
765 SELECT CASE (z)
766 CASE (15)
767 kab = 0.97_dp
768 END SELECT
769 ELSE IF (za == 7 .OR. zb == 7) THEN
770 ! Nitrogen
771 z = za + zb - 7
772 SELECT CASE (z)
773 CASE (14)
774 !xtb orig code parameter file
775 ! in the paper this is Kab for B-Si
776 kab = 1.01_dp
777 END SELECT
778 ELSE IF (za > 20 .AND. za < 30) THEN
779 ! 3d
780 IF (zb > 20 .AND. zb < 30) THEN
781 ! 3d
782 kab = 1.10_dp
783 ELSE IF ((zb > 38 .AND. zb < 48) .OR. (zb > 56 .AND. zb < 80)) THEN
784 ! 4d/5d/4f
785 kab = 0.50_dp*(1.20_dp + 1.10_dp)
786 END IF
787 ELSE IF ((za > 38 .AND. za < 48) .OR. (za > 56 .AND. za < 80)) THEN
788 ! 4d/5d/4f
789 IF (zb > 20 .AND. zb < 30) THEN
790 ! 3d
791 kab = 0.50_dp*(1.20_dp + 1.10_dp)
792 ELSE IF ((zb > 38 .AND. zb < 48) .OR. (zb > 56 .AND. zb < 80)) THEN
793 ! 4d/5d/4f
794 kab = 1.20_dp
795 END IF
796 END IF
797 END IF
798
799 END FUNCTION xtb_set_kab
800
801! **************************************************************************************************
802!> \brief ...
803!> \param atag ...
804!> \param nshell ...
805!> \param nval ...
806!> \param lval ...
807!> \return ...
808! **************************************************************************************************
809 SUBROUTINE xtb_get_shells(atag, nshell, nval, lval)
810 CHARACTER(len=*) :: atag
811 INTEGER :: nshell
812 INTEGER, DIMENSION(:) :: nval, lval
813
814 CHARACTER(LEN=1) :: ltag
815 CHARACTER(LEN=10) :: aotag
816 INTEGER :: i, j
817
818 aotag = adjustl(trim(atag))
819 nshell = len(trim(aotag))/2
820 DO i = 1, nshell
821 j = (i - 1)*2 + 1
822 READ (aotag(j:j), fmt="(i1)") nval(i)
823 READ (aotag(j + 1:j + 1), fmt="(A1)") ltag
824 CALL uppercase(ltag)
825 SELECT CASE (ltag)
826 CASE ("S")
827 lval(i) = 0
828 CASE ("P")
829 lval(i) = 1
830 CASE ("D")
831 lval(i) = 2
832 CASE DEFAULT
833 END SELECT
834 END DO
835
836 END SUBROUTINE xtb_get_shells
837
838! **************************************************************************************************
839!> \brief ...
840!> \param z ...
841!> \return ...
842! **************************************************************************************************
843 FUNCTION metal(z) RESULT(ismetal)
844 INTEGER :: z
845 LOGICAL :: ismetal
846
847 SELECT CASE (z)
848 CASE DEFAULT
849 ismetal = .true.
850 CASE (1:2, 6:10, 14:18, 32:36, 50:54, 82:86)
851 ismetal = .false.
852 END SELECT
853
854 END FUNCTION metal
855
856! **************************************************************************************************
857!> \brief ...
858!> \param z ...
859!> \return ...
860! **************************************************************************************************
861 FUNCTION early3d(z) RESULT(isearly3d)
862 INTEGER :: z
863 LOGICAL :: isearly3d
864
865 isearly3d = .false.
866 IF (z >= 21 .AND. z <= 24) isearly3d = .true.
867
868 END FUNCTION early3d
869
870! **************************************************************************************************
871!> \brief ...
872!> \param za ...
873!> \param zb ...
874!> \return ...
875! **************************************************************************************************
876 FUNCTION pp_gfn0(za, zb) RESULT(pparm)
877 INTEGER :: za, zb
878 REAL(kind=dp) :: pparm
879
880 pparm = 1.0_dp
881 IF ((za > 20 .AND. za < 30) .OR. (za > 38 .AND. za < 48) .OR. (za > 56 .AND. za < 80)) THEN
882 IF ((zb > 20 .AND. zb < 30) .OR. (zb > 38 .AND. zb < 48) .OR. (zb > 56 .AND. zb < 80)) THEN
883 pparm = 1.1_dp
884 IF (za == 29 .OR. za == 47 .OR. za == 79) THEN
885 IF (za == 29 .OR. za == 47 .OR. za == 79) THEN
886 pparm = 0.9_dp
887 END IF
888 END IF
889 END IF
890 END IF
891
892 END FUNCTION pp_gfn0
893
894END MODULE xtb_parameters
895
cp_parser_methods::parser_get_object
Definition cp_parser_methods.F:54
basis_set_types
Definition basis_set_types.F:15
basis_set_types::deallocate_sto_basis_set
subroutine, public deallocate_sto_basis_set(sto_basis_set)
...
Definition basis_set_types.F:2136
basis_set_types::allocate_sto_basis_set
subroutine, public allocate_sto_basis_set(sto_basis_set)
...
Definition basis_set_types.F:2122
basis_set_types::create_gto_from_sto_basis
subroutine, public create_gto_from_sto_basis(sto_basis_set, gto_basis_set, ngauss, ortho)
...
Definition basis_set_types.F:2426
basis_set_types::set_sto_basis_set
subroutine, public set_sto_basis_set(sto_basis_set, name, nshell, symbol, nq, lq, zet)
...
Definition basis_set_types.F:2213
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_parser_methods
Utility routines to read data from files. Kept as close as possible to the old parser because.
Definition cp_parser_methods.F:20
cp_parser_methods::parser_get_next_line
subroutine, public parser_get_next_line(parser, nline, at_end)
Read the next input line and broadcast the input information. Skip (nline-1) lines and skip also all ...
Definition cp_parser_methods.F:421
cp_parser_types
Utility routines to read data from files. Kept as close as possible to the old parser because.
Definition cp_parser_types.F:21
cp_parser_types::parser_release
subroutine, public parser_release(parser)
releases the parser
Definition cp_parser_types.F:109
cp_parser_types::parser_create
subroutine, public parser_create(parser, file_name, unit_nr, para_env, end_section_label, separator_chars, comment_char, continuation_char, quote_char, section_char, parse_white_lines, initial_variables, apply_preprocessing)
Start a parser run. Initial variables allow to @SET stuff before opening the file.
Definition cp_parser_types.F:147
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
periodic_table
Periodic Table related data definitions.
Definition periodic_table.F:28
periodic_table::ptable
type(atom), dimension(0:nelem), public ptable
Definition periodic_table.F:65
periodic_table::get_ptable_info
subroutine, public get_ptable_info(symbol, number, amass, ielement, covalent_radius, metallic_radius, vdw_radius, found)
Pass information about the kind given the element symbol.
Definition periodic_table.F:85
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::evolt
real(kind=dp), parameter, public evolt
Definition physcon.F:183
physcon::bohr
real(kind=dp), parameter, public bohr
Definition physcon.F:147
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::uppercase
elemental subroutine, public uppercase(string)
Convert all lower case characters in a string to upper case.
Definition string_utilities.F:3362
xtb_parameters
Read xTB parameters.
Definition xtb_parameters.F:12
xtb_parameters::xtb_parameters_set
subroutine, public xtb_parameters_set(param)
Read atom parameters for xTB Hamiltonian from input file.
Definition xtb_parameters.F:583
xtb_parameters::metal
logical function, public metal(z)
...
Definition xtb_parameters.F:844
xtb_parameters::early3d
logical function, public early3d(z)
...
Definition xtb_parameters.F:862
xtb_parameters::xtb_parameters_init
subroutine, public xtb_parameters_init(param, gfn_type, element_symbol, parameter_file_path, parameter_file_name, para_env)
...
Definition xtb_parameters.F:185
xtb_parameters::xtb_spinpol_ext
subroutine, public xtb_spinpol_ext(param, gfn_type, xtb_control)
...
Definition xtb_parameters.F:540
xtb_parameters::init_xtb_basis
subroutine, public init_xtb_basis(param, gto_basis_set, ngauss)
...
Definition xtb_parameters.F:657
xtb_parameters::pp_gfn0
real(kind=dp) function, public pp_gfn0(za, zb)
...
Definition xtb_parameters.F:877
xtb_parameters::xtb_spinpol_init
subroutine, public xtb_spinpol_init(param, gfn_type, element_symbol, parameter_file_path, spinpol_param_file_name, para_env)
...
Definition xtb_parameters.F:483
xtb_parameters::xtb_set_kab
real(kind=dp) function, public xtb_set_kab(za, zb, xtb_control)
...
Definition xtb_parameters.F:720
xtb_types
Definition of the xTB parameter types.
Definition xtb_types.F:20
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:72
basis_set_types::sto_basis_set_type
Definition basis_set_types.F:101
cp_control_types::xtb_control_type
Definition cp_control_types.F:255
cp_parser_types::cp_parser_type
represent a parser
Definition cp_parser_types.F:77
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:746
xtb_types::xtb_atom_type
Definition xtb_types.F:42